#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/41/4114129.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4114129
loop_
_publ_author_name
'Xiaodong Shi'
'Katherine M. Mullaugh'
'James C. Fettinger'
'Yun Jiang'
'Steven A. Hofstadler'
'Jeffery T. Davis'
_publ_section_title
;
 Lipophilic G-Quadruplexes Are Self-Assembled Ion Pair Receptors, and the
 Bound Anion Modulates the Kinetic Stability of These Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10830
_journal_page_last               10841
_journal_paper_doi               10.1021/ja035267n
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C682.5 H1110.5 Ba4 Cl1.5 N190 O212 Si32'
_chemical_formula_weight         16871.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   53.2556(18)
_cell_length_b                   66.114(2)
_cell_length_c                   27.3980(9)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      21.313
_cell_measurement_theta_min      2.155
_cell_volume                     96467(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_sigmaI/netI    0.0612
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       67
_diffrn_reflns_limit_k_min       -67
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            397040
_diffrn_reflns_theta_full        21.25
_diffrn_reflns_theta_max         21.25
_diffrn_reflns_theta_min         1.40
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.285
_exptl_absorpt_correction_T_max  0.9484
_exptl_absorpt_correction_T_min  0.8416
_exptl_absorpt_correction_type   'empirical, SADABS (multi-scan)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_meas      0
_exptl_crystal_description       Block
_exptl_crystal_F_000             35716
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.926
_refine_diff_density_min         -1.051
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.011(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     8535
_refine_ls_number_reflns         107090
_refine_ls_number_restraints     1838
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.1455
_refine_ls_R_factor_gt           0.0980
_refine_ls_shift/su_max          0.745
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1875P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2552
_refine_ls_wR_factor_ref         0.2862
_reflns_number_gt                73549
_reflns_number_total             107090
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja035267nsi20030321_055859.cif
_cod_data_source_block           735afffi
_cod_original_cell_volume        96466(6)
_cod_original_formula_sum        'C682.50 H1110.50 Ba4 Cl1.50 N190 O212 Si32'
_cod_database_code               4114129
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.952230(11) 0.221498(10) 0.48040(2) 0.06015(16) Uani 1 1 d . . .
O1A O 0.99407(17) 0.24869(14) 0.5388(3) 0.106(3) Uani 1 1 d . . .
Si1 Si 0.86443(7) 0.30996(6) 0.24118(12) 0.0848(10) Uani 1 1 d . . .
C1 C 0.95293(17) 0.29316(14) 0.4000(3) 0.052(2) Uani 1 1 d . . .
N1 N 0.95521(13) 0.27763(11) 0.4333(2) 0.0460(18) Uani 1 1 d . . .
H1 H 0.9672 0.2687 0.4285 0.055 Uiso 1 1 calc R . .
O1 O 0.94307(11) 0.26064(9) 0.5015(2) 0.0531(16) Uani 1 1 d . . .
C2 C 0.92096(16) 0.30532(12) 0.4419(3) 0.045(2) Uani 1 1 d . . .
N2 N 0.96924(15) 0.29324(12) 0.3620(3) 0.060(2) Uani 1 1 d . . .
H2A H 0.9681 0.3027 0.3394 0.072 Uiso 1 1 calc R . .
H2B H 0.9809 0.2839 0.3599 0.072 Uiso 1 1 calc R . .
O2 O 0.87690(12) 0.32910(10) 0.3896(2) 0.0657(18) Uani 1 1 d . . .
C3 C 0.92187(16) 0.29124(13) 0.4774(3) 0.046(2) Uani 1 1 d . . .
N3 N 0.93572(13) 0.30751(10) 0.4018(3) 0.0477(18) Uani 1 1 d . . .
O3 O 0.91349(16) 0.36742(9) 0.4397(3) 0.085(2) Uani 1 1 d . . .
C4 C 0.94003(15) 0.27521(13) 0.4733(3) 0.041(2) Uani 1 1 d . . .
N4 N 0.90327(14) 0.29400(11) 0.5131(3) 0.0524(19) Uani 1 1 d . . .
O4 O 0.88663(16) 0.37368(11) 0.3779(3) 0.087(2) Uani 1 1 d . . .
C5 C 0.89180(18) 0.31008(15) 0.4978(3) 0.058(3) Uani 1 1 d . . .
H5 H 0.8778 0.3157 0.5144 0.070 Uiso 1 1 calc R . .
N5 N 0.90143(13) 0.31831(11) 0.4560(3) 0.0514(19) Uani 1 1 d . . .
O5 O 0.87924(15) 0.31103(10) 0.2957(2) 0.076(2) Uani 1 1 d . . .
C6 C 0.89082(18) 0.33533(14) 0.4299(3) 0.054(2) Uani 1 1 d . . .
H6 H 0.8796 0.3430 0.4525 0.065 Uiso 1 1 calc R . .
C7 C 0.9115(2) 0.34982(15) 0.4105(4) 0.078(3) Uani 1 1 d . . .
H7 H 0.9280 0.3429 0.4056 0.094 Uiso 1 1 calc R . .
C8 C 0.9003(2) 0.35706(14) 0.3643(4) 0.069(3) Uani 1 1 d . . .
H8 H 0.9134 0.3605 0.3395 0.083 Uiso 1 1 calc R . .
C9 C 0.8989(3) 0.38346(17) 0.4167(5) 0.091(4) Uani 1 1 d . . .
C10 C 0.8800(3) 0.3910(3) 0.4540(6) 0.131(6) Uani 1 1 d . . .
H10A H 0.8888 0.3978 0.4807 0.196 Uiso 1 1 calc R . .
H10B H 0.8705 0.3795 0.4670 0.196 Uiso 1 1 calc R . .
H10C H 0.8685 0.4005 0.4383 0.196 Uiso 1 1 calc R . .
C11 C 0.9171(3) 0.39925(18) 0.4022(5) 0.123(6) Uani 1 1 d . . .
H11A H 0.9249 0.4051 0.4314 0.184 Uiso 1 1 calc R . .
H11B H 0.9084 0.4099 0.3840 0.184 Uiso 1 1 calc R . .
H11C H 0.9301 0.3932 0.3814 0.184 Uiso 1 1 calc R . .
C12 C 0.8834(2) 0.34014(16) 0.3470(4) 0.075(3) Uani 1 1 d . . .
H12 H 0.8679 0.3460 0.3323 0.090 Uiso 1 1 calc R . .
C13 C 0.8957(2) 0.32506(17) 0.3097(4) 0.082(3) Uani 1 1 d . . .
H13A H 0.9017 0.3326 0.2808 0.099 Uiso 1 1 calc R . .
H13B H 0.9104 0.3184 0.3250 0.099 Uiso 1 1 calc R . .
C14 C 0.8653(3) 0.3361(2) 0.2134(5) 0.135(6) Uani 1 1 d . . .
H14A H 0.8573 0.3457 0.2356 0.202 Uiso 1 1 calc R . .
H14B H 0.8563 0.3360 0.1822 0.202 Uiso 1 1 calc R . .
H14C H 0.8828 0.3401 0.2080 0.202 Uiso 1 1 calc R . .
C15 C 0.8787(3) 0.2897(2) 0.2035(5) 0.114(5) Uani 1 1 d . . .
H15A H 0.8962 0.2932 0.1961 0.171 Uiso 1 1 calc R . .
H15B H 0.8693 0.2883 0.1730 0.171 Uiso 1 1 calc R . .
H15C H 0.8782 0.2769 0.2215 0.171 Uiso 1 1 calc R . .
C16 C 0.8321(3) 0.3033(2) 0.2538(5) 0.121(5) Uani 1 1 d . . .
C17 C 0.8206(3) 0.3180(4) 0.2946(10) 0.203(11) Uani 1 1 d . . .
H17A H 0.8216 0.3321 0.2833 0.305 Uiso 1 1 calc R . .
H17B H 0.8303 0.3166 0.3249 0.305 Uiso 1 1 calc R . .
H17C H 0.8031 0.3144 0.3006 0.305 Uiso 1 1 calc R . .
C18 C 0.8160(3) 0.3035(3) 0.2073(7) 0.160(8) Uani 1 1 d . . .
H18A H 0.8158 0.3172 0.1937 0.240 Uiso 1 1 calc R . .
H18B H 0.7989 0.2993 0.2153 0.240 Uiso 1 1 calc R . .
H18C H 0.8232 0.2942 0.1833 0.240 Uiso 1 1 calc R . .
C19 C 0.8291(3) 0.2821(2) 0.2751(6) 0.132(6) Uani 1 1 d . . .
H19A H 0.8385 0.2811 0.3057 0.198 Uiso 1 1 calc R . .
H19B H 0.8355 0.2721 0.2519 0.198 Uiso 1 1 calc R . .
H19C H 0.8113 0.2794 0.2815 0.198 Uiso 1 1 calc R . .
C21 C 0.90156(16) 0.25602(13) 0.6206(3) 0.049(2) Uani 1 1 d . . .
N21 N 0.92097(13) 0.24856(10) 0.5940(2) 0.0472(18) Uani 1 1 d . . .
H21 H 0.9246 0.2547 0.5664 0.057 Uiso 1 1 calc R . .
O21 O 0.95277(10) 0.22520(9) 0.57935(19) 0.0478(14) Uani 1 1 d . . .
C22 C 0.90720(17) 0.23176(13) 0.6759(3) 0.049(2) Uani 1 1 d . . .
N22 N 0.89032(13) 0.27230(11) 0.6017(3) 0.059(2) Uani 1 1 d . . .
H22A H 0.8774 0.2778 0.6166 0.071 Uiso 1 1 calc R . .
H22B H 0.8959 0.2776 0.5742 0.071 Uiso 1 1 calc R . .
O22 O 0.86109(11) 0.21764(10) 0.7331(2) 0.0660(18) Uani 1 1 d . . .
C23 C 0.92832(15) 0.22312(13) 0.6519(3) 0.041(2) Uani 1 1 d . . .
N23 N 0.89336(14) 0.24778(12) 0.6625(3) 0.058(2) Uani 1 1 d . . .
O23 O 0.89398(17) 0.24637(17) 0.8196(3) 0.115(3) Uani 1 1 d . . .
C24 C 0.93565(16) 0.23178(13) 0.6073(3) 0.047(2) Uani 1 1 d . . .
N24 N 0.93748(12) 0.20718(11) 0.6783(2) 0.0447(18) Uani 1 1 d . . .
O24 O 0.85202(16) 0.24190(15) 0.8323(3) 0.106(3) Uani 1 1 d . . .
C25 C 0.92259(16) 0.20578(14) 0.7156(3) 0.049(2) Uani 1 1 d . . .
H25 H 0.9243 0.1957 0.7401 0.059 Uiso 1 1 calc R . .
N25 N 0.90386(12) 0.22047(12) 0.7161(2) 0.0494(19) Uani 1 1 d . . .
O25 O 0.81888(12) 0.22610(14) 0.6745(3) 0.093(2) Uani 1 1 d D . .
C26 C 0.88477(18) 0.22309(18) 0.7539(4) 0.068(3) Uani 1 1 d . . .
H26 H 0.8885 0.2138 0.7817 0.082 Uiso 1 1 calc R . .
C27 C 0.8827(2) 0.24467(18) 0.7734(3) 0.076(3) Uani 1 1 d . . .
H27 H 0.8896 0.2548 0.7498 0.091 Uiso 1 1 calc R . .
C28 C 0.8546(2) 0.2475(2) 0.7814(4) 0.087(4) Uani 1 1 d . . .
H28 H 0.8489 0.2616 0.7748 0.105 Uiso 1 1 calc R . .
C29 C 0.8756(2) 0.2487(2) 0.8558(4) 0.094(4) Uani 1 1 d . . .
C30 C 0.8828(4) 0.2321(3) 0.8966(6) 0.156(7) Uani 1 1 d . . .
H30A H 0.8704 0.2325 0.9230 0.234 Uiso 1 1 calc R . .
H30B H 0.8995 0.2352 0.9099 0.234 Uiso 1 1 calc R . .
H30C H 0.8831 0.2187 0.8817 0.234 Uiso 1 1 calc R . .
C31 C 0.8749(3) 0.2694(2) 0.8753(6) 0.116(5) Uiso 1 1 d . . .
H31A H 0.8616 0.2704 0.9000 0.174 Uiso 1 1 calc R . .
H31B H 0.8714 0.2789 0.8487 0.174 Uiso 1 1 calc R . .
H31C H 0.8911 0.2727 0.8901 0.174 Uiso 1 1 calc R . .
C32 C 0.8422(2) 0.23200(17) 0.7479(4) 0.074(3) Uiso 1 1 d . . .
H32 H 0.8291 0.2246 0.7669 0.088 Uiso 1 1 calc R . .
C33 C 0.8301(2) 0.24100(19) 0.7038(4) 0.089(4) Uiso 1 1 d . . .
H33A H 0.8171 0.2508 0.7143 0.107 Uiso 1 1 calc R . .
H33B H 0.8428 0.2484 0.6845 0.107 Uiso 1 1 calc R . .
Si2 Si 0.78823(8) 0.22443(10) 0.6701(3) 0.166(2) Uani 1 1 d D . .
C34 C 0.7728(4) 0.2261(4) 0.7359(7) 0.203(9) Uiso 1 1 d D . .
H34A H 0.7787 0.2384 0.7524 0.304 Uiso 1 1 calc R . .
H34B H 0.7776 0.2142 0.7550 0.304 Uiso 1 1 calc R . .
H34C H 0.7545 0.2266 0.7327 0.304 Uiso 1 1 calc R . .
C35 C 0.7759(4) 0.2478(3) 0.6408(7) 0.171(7) Uiso 1 1 d D . .
H35A H 0.7823 0.2597 0.6581 0.257 Uiso 1 1 calc R . .
H35B H 0.7575 0.2477 0.6421 0.257 Uiso 1 1 calc R . .
H35C H 0.7814 0.2483 0.6066 0.257 Uiso 1 1 calc R . .
C36 C 0.7794(5) 0.2030(3) 0.6427(9) 0.256(13) Uiso 1 1 d D . .
C37 C 0.7899(6) 0.1834(4) 0.6659(12) 0.36(2) Uiso 1 1 d D . .
H37A H 0.7845 0.1826 0.7001 0.540 Uiso 1 1 calc R . .
H37B H 0.8083 0.1835 0.6644 0.540 Uiso 1 1 calc R . .
H37C H 0.7835 0.1716 0.6480 0.540 Uiso 1 1 calc R . .
C38 C 0.7490(4) 0.1990(4) 0.6454(9) 0.233(12) Uiso 1 1 d D . .
H38A H 0.7400 0.2109 0.6331 0.349 Uiso 1 1 calc R . .
H38B H 0.7441 0.1964 0.6794 0.349 Uiso 1 1 calc R . .
H38C H 0.7447 0.1872 0.6254 0.349 Uiso 1 1 calc R . .
C39 C 0.7879(4) 0.2050(3) 0.5885(6) 0.182(8) Uiso 1 1 d D . .
H39A H 0.7820 0.2180 0.5753 0.274 Uiso 1 1 calc R . .
H39B H 0.7807 0.1939 0.5694 0.274 Uiso 1 1 calc R . .
H39C H 0.8062 0.2044 0.5867 0.274 Uiso 1 1 calc R . .
Si3 Si 0.96934(8) 0.08480(6) 0.61956(17) 0.1091(13) Uani 1 1 d D . .
C41 C 0.99454(15) 0.17960(13) 0.6225(3) 0.046(2) Uani 1 1 d . . .
N41 N 0.99050(13) 0.19374(10) 0.5853(3) 0.0475(18) Uani 1 1 d . . .
H41 H 0.9788 0.2030 0.5896 0.057 Uiso 1 1 calc R . .
O41 O 0.99801(11) 0.20715(10) 0.5106(2) 0.0562(16) Uani 1 1 d . . .
C42 C 1.02508(18) 0.16582(13) 0.5792(4) 0.057(3) Uani 1 1 d . . .
N42 N 0.98078(13) 0.18173(10) 0.6619(3) 0.0485(19) Uani 1 1 d . . .
H42A H 0.9830 0.1736 0.6869 0.058 Uiso 1 1 calc R . .
H42B H 0.9693 0.1913 0.6633 0.058 Uiso 1 1 calc R . .
O42 O 1.03381(13) 0.11977(10) 0.5880(3) 0.0734(19) Uani 1 1 d . . .
C43 C 1.02310(15) 0.17976(14) 0.5398(3) 0.052(2) Uani 1 1 d . . .
N43 N 1.01193(13) 0.16518(11) 0.6198(3) 0.0505(19) Uani 1 1 d . . .
O43 O 1.08419(13) 0.13918(12) 0.6538(4) 0.102(3) Uani 1 1 d . . .
C44 C 1.00393(16) 0.19401(13) 0.5420(3) 0.046(2) Uani 1 1 d . . .
N44 N 1.03956(14) 0.17566(11) 0.5034(3) 0.060(2) Uani 1 1 d . . .
O44 O 1.06994(13) 0.10827(11) 0.6762(3) 0.089(3) Uani 1 1 d . . .
C45 C 1.05151(18) 0.15933(16) 0.5187(4) 0.069(3) Uani 1 1 d . . .
H45 H 1.0642 0.1528 0.5003 0.083 Uiso 1 1 calc R . .
N45 N 1.04391(14) 0.15271(12) 0.5636(3) 0.061(2) Uani 1 1 d . . .
O45 O 0.98596(12) 0.10571(11) 0.6153(3) 0.081(2) Uani 1 1 d D . .
C46 C 1.05254(18) 0.13540(14) 0.5917(4) 0.063(3) Uani 1 1 d . . .
H46 H 1.0681 0.1302 0.5757 0.076 Uiso 1 1 calc R . .
C47 C 1.05857(19) 0.13885(16) 0.6447(4) 0.071(3) Uani 1 1 d . . .
H47 H 1.0504 0.1515 0.6570 0.085 Uiso 1 1 calc R . .
C48 C 1.0483(2) 0.12037(17) 0.6708(4) 0.074(3) Uani 1 1 d . . .
H48 H 1.0403 0.1238 0.7028 0.089 Uiso 1 1 calc R . .
C49 C 1.0898(2) 0.12060(18) 0.6796(4) 0.082(3) Uani 1 1 d . . .
C50 C 1.0959(3) 0.1282(3) 0.7318(6) 0.134(6) Uiso 1 1 d . . .
H50A H 1.1105 0.1372 0.7307 0.201 Uiso 1 1 calc R . .
H50B H 1.0995 0.1166 0.7529 0.201 Uiso 1 1 calc R . .
H50C H 1.0814 0.1356 0.7448 0.201 Uiso 1 1 calc R . .
C51 C 1.1136(4) 0.1122(3) 0.6587(8) 0.170(7) Uiso 1 1 d . . .
H51A H 1.1272 0.1220 0.6626 0.255 Uiso 1 1 calc R . .
H51B H 1.1112 0.1093 0.6239 0.255 Uiso 1 1 calc R . .
H51C H 1.1181 0.0996 0.6758 0.255 Uiso 1 1 calc R . .
C52 C 1.03012(19) 0.11037(16) 0.6355(4) 0.065(3) Uiso 1 1 d . . .
H52 H 1.0335 0.0955 0.6336 0.078 Uiso 1 1 calc R . .
C53 C 1.0029(2) 0.11422(19) 0.6482(4) 0.085(3) Uiso 1 1 d . . .
H53A H 0.9994 0.1087 0.6811 0.102 Uiso 1 1 calc R . .
H53B H 1.0000 0.1290 0.6494 0.102 Uiso 1 1 calc R . .
C54 C 0.9741(4) 0.0723(3) 0.6780(8) 0.195(9) Uiso 1 1 d D . .
H54A H 0.9698 0.0817 0.7045 0.292 Uiso 1 1 calc R . .
H54B H 0.9917 0.0682 0.6811 0.292 Uiso 1 1 calc R . .
H54C H 0.9633 0.0604 0.6800 0.292 Uiso 1 1 calc R . .
C55 C 0.9356(3) 0.0924(3) 0.6225(8) 0.179(8) Uiso 1 1 d D . .
H55A H 0.9331 0.1016 0.6501 0.268 Uiso 1 1 calc R . .
H55B H 0.9252 0.0804 0.6268 0.268 Uiso 1 1 calc R . .
H55C H 0.9309 0.0993 0.5921 0.268 Uiso 1 1 calc R . .
C56 C 0.9771(4) 0.0691(3) 0.5726(6) 0.165(7) Uiso 1 1 d D . .
C57 C 1.0036(4) 0.0595(4) 0.5792(10) 0.285(16) Uiso 1 1 d D . .
H57A H 1.0161 0.0703 0.5830 0.427 Uiso 1 1 calc R . .
H57B H 1.0077 0.0514 0.5504 0.427 Uiso 1 1 calc R . .
H57C H 1.0036 0.0509 0.6083 0.427 Uiso 1 1 calc R . .
C58 C 0.9577(3) 0.0500(3) 0.5664(7) 0.165(7) Uiso 1 1 d D . .
H58A H 0.9424 0.0546 0.5502 0.248 Uiso 1 1 calc R . .
H58B H 0.9535 0.0445 0.5987 0.248 Uiso 1 1 calc R . .
H58C H 0.9657 0.0394 0.5467 0.248 Uiso 1 1 calc R . .
C59 C 0.9763(5) 0.0779(4) 0.5177(7) 0.266(14) Uiso 1 1 d D . .
H59A H 0.9590 0.0817 0.5094 0.399 Uiso 1 1 calc R . .
H59B H 0.9822 0.0675 0.4949 0.399 Uiso 1 1 calc R . .
H59C H 0.9871 0.0898 0.5155 0.399 Uiso 1 1 calc R . .
C61 C 1.03829(17) 0.21079(15) 0.3931(3) 0.056(3) Uani 1 1 d . . .
N61 N 1.01989(13) 0.22002(11) 0.4197(3) 0.0533(19) Uani 1 1 d . . .
H61 H 1.0163 0.2145 0.4481 0.064 Uiso 1 1 calc R . .
O61 O 0.98871(10) 0.24330(9) 0.4337(2) 0.0548(16) Uani 1 1 d . . .
C62 C 1.03253(17) 0.23446(15) 0.3370(3) 0.055(3) Uani 1 1 d . . .
N62 N 1.05013(15) 0.19489(12) 0.4099(3) 0.074(3) Uani 1 1 d . . .
H62A H 1.0622 0.1893 0.3925 0.089 Uiso 1 1 calc R . .
H62B H 1.0461 0.1898 0.4385 0.089 Uiso 1 1 calc R . .
O62 O 1.04049(12) 0.22395(11) 0.2287(2) 0.0721(19) Uani 1 1 d . A .
C63 C 1.01457(16) 0.24484(13) 0.3616(3) 0.048(2) Uani 1 1 d . . .
N63 N 1.04489(14) 0.21812(11) 0.3497(3) 0.064(2) Uani 1 1 d . . .
O63 O 1.09437(17) 0.25237(14) 0.2579(3) 0.111(3) Uani 1 1 d . . .
C64 C 1.00613(15) 0.23705(12) 0.4071(3) 0.046(2) Uani 1 1 d . . .
N64 N 1.00534(14) 0.26222(11) 0.3366(2) 0.051(2) Uani 1 1 d . . .
O64 O 1.09555(18) 0.23066(17) 0.1910(3) 0.123(4) Uani 1 1 d . . .
C65 C 1.0191(2) 0.26124(17) 0.2967(4) 0.069(3) Uani 1 1 d . . .
H65 H 1.0176 0.2710 0.2715 0.083 Uiso 1 1 calc R . .
N65 N 1.03554(14) 0.24563(11) 0.2933(3) 0.058(2) Uani 1 1 d . . .
O65 O 1.03084(18) 0.18234(14) 0.2182(3) 0.131(4) Uani 1 1 d D . .
C66 C 1.0509(2) 0.24031(16) 0.2539(4) 0.070(3) Uani 1 1 d . . .
H66 H 1.0511 0.2521 0.2309 0.083 Uiso 1 1 calc R . .
C67 C 1.0785(2) 0.23496(18) 0.2656(5) 0.084(4) Uani 1 1 d . . .
H67 H 1.0804 0.2293 0.2992 0.101 Uiso 1 1 calc R . .
C68 C 1.0849(2) 0.22035(17) 0.2286(4) 0.085(4) Uani 1 1 d . A .
H68 H 1.0968 0.2100 0.2418 0.101 Uiso 1 1 calc R . .
C69 C 1.1062(3) 0.2474(3) 0.2123(6) 0.132(6) Uani 1 1 d . . .
C70 C 1.1341(3) 0.2437(3) 0.2203(7) 0.146(6) Uiso 1 1 d . . .
H70A H 1.1424 0.2416 0.1888 0.219 Uiso 1 1 calc R . .
H70B H 1.1364 0.2316 0.2407 0.219 Uiso 1 1 calc R . .
H70C H 1.1416 0.2554 0.2367 0.219 Uiso 1 1 calc R . .
C71 C 1.1016(4) 0.2679(3) 0.1828(7) 0.154(7) Uiso 1 1 d . . .
H71A H 1.1097 0.2670 0.1508 0.231 Uiso 1 1 calc R . .
H71B H 1.1088 0.2793 0.2011 0.231 Uiso 1 1 calc R . .
H71C H 1.0836 0.2701 0.1785 0.231 Uiso 1 1 calc R . .
C72 C 1.0600(2) 0.2104(2) 0.2121(5) 0.096(4) Uiso 1 1 d . . .
H72 H 1.0597 0.2099 0.1756 0.116 Uiso 1 1 calc R A .
C73 C 1.0550(3) 0.1901(2) 0.2313(6) 0.118(5) Uiso 1 1 d . A .
H73A H 1.0681 0.1808 0.2190 0.142 Uiso 1 1 calc R . .
H73B H 1.0563 0.1905 0.2673 0.142 Uiso 1 1 calc R . .
Si4 Si 1.03101(17) 0.16518(13) 0.1803(3) 0.121(3) Uiso 0.55 1 d PD A 1
C74 C 1.0390(5) 0.1769(4) 0.1186(7) 0.23(2) Uiso 0.55 1 d PD A 1
H74A H 1.0548 0.1845 0.1213 0.352 Uiso 0.55 1 calc PR A 1
H74B H 1.0256 0.1862 0.1088 0.352 Uiso 0.55 1 calc PR A 1
H74C H 1.0408 0.1662 0.0941 0.352 Uiso 0.55 1 calc PR A 1
C75 C 1.0516(7) 0.1442(4) 0.1893(13) 0.185(15) Uiso 0.55 1 d PD A 1
H75A H 1.0690 0.1489 0.1891 0.277 Uiso 0.55 1 calc PR A 1
H75B H 1.0492 0.1344 0.1629 0.277 Uiso 0.55 1 calc PR A 1
H75C H 1.0479 0.1378 0.2207 0.277 Uiso 0.55 1 calc PR A 1
C76 C 1.0040(3) 0.1524(3) 0.1832(7) 0.22(2) Uiso 0.55 1 d PD A 1
C77 C 0.9963(5) 0.1423(4) 0.2273(8) 0.123(9) Uiso 0.55 1 d PD A 1
H77A H 0.9991 0.1512 0.2553 0.184 Uiso 0.55 1 calc PR A 1
H77B H 1.0061 0.1299 0.2315 0.184 Uiso 0.55 1 calc PR A 1
H77C H 0.9784 0.1389 0.2252 0.184 Uiso 0.55 1 calc PR A 1
C78 C 0.9968(6) 0.1405(5) 0.1338(9) 0.173(14) Uiso 0.55 1 d PD A 1
H78A H 1.0026 0.1483 0.1056 0.259 Uiso 0.55 1 calc PR A 1
H78B H 0.9785 0.1388 0.1320 0.259 Uiso 0.55 1 calc PR A 1
H78C H 1.0049 0.1272 0.1339 0.259 Uiso 0.55 1 calc PR A 1
C79 C 0.9806(5) 0.1707(5) 0.1740(14) 0.206(18) Uiso 0.55 1 d PD A 1
H79A H 0.9836 0.1777 0.1431 0.309 Uiso 0.55 1 calc PR A 1
H79B H 0.9809 0.1804 0.2009 0.309 Uiso 0.55 1 calc PR A 1
H79C H 0.9641 0.1641 0.1728 0.309 Uiso 0.55 1 calc PR A 1
Si4A Si 1.0164(2) 0.17315(16) 0.1632(4) 0.120(3) Uiso 0.45 1 d PD A 2
C74A C 1.0390(5) 0.1769(4) 0.1186(7) 0.235(9) Uiso 0.45 1 d PD A 2
H74D H 1.0425 0.1914 0.1156 0.352 Uiso 0.45 1 calc PR A 2
H74E H 1.0329 0.1717 0.0873 0.352 Uiso 0.45 1 calc PR A 2
H74F H 1.0545 0.1698 0.1277 0.352 Uiso 0.45 1 calc PR A 2
C75A C 0.9873(5) 0.1842(7) 0.1540(15) 0.184(13) Uiso 0.45 1 d PD A 2
H75D H 0.9895 0.1980 0.1418 0.276 Uiso 0.45 1 calc PR A 2
H75E H 0.9781 0.1845 0.1849 0.276 Uiso 0.45 1 calc PR A 2
H75F H 0.9778 0.1762 0.1301 0.276 Uiso 0.45 1 calc PR A 2
C76A C 1.0040(3) 0.1524(3) 0.1832(7) 0.224(18) Uiso 0.45 1 d PD A 2
C77A C 0.9877(6) 0.1525(5) 0.2313(9) 0.123(3) Uiso 0.45 1 d PD A 2
H77D H 0.9948 0.1622 0.2544 0.184 Uiso 0.45 1 calc PR A 2
H77E H 0.9878 0.1390 0.2459 0.184 Uiso 0.45 1 calc PR A 2
H77F H 0.9704 0.1564 0.2234 0.184 Uiso 0.45 1 calc PR A 2
C78A C 0.9917(8) 0.1355(5) 0.1510(12) 0.173(13) Uiso 0.45 1 d PD A 2
H78D H 1.0008 0.1344 0.1201 0.259 Uiso 0.45 1 calc PR A 2
H78E H 0.9741 0.1390 0.1445 0.259 Uiso 0.45 1 calc PR A 2
H78F H 0.9925 0.1226 0.1683 0.259 Uiso 0.45 1 calc PR A 2
C79A C 1.0270(8) 0.1370(7) 0.208(2) 0.56(11) Uiso 0.45 1 d PD A 2
H79D H 1.0370 0.1448 0.2312 0.842 Uiso 0.45 1 calc PR A 2
H79E H 1.0379 0.1320 0.1817 0.842 Uiso 0.45 1 calc PR A 2
H79F H 1.0191 0.1255 0.2245 0.842 Uiso 0.45 1 calc PR A 2
Si5 Si 0.78487(8) 0.22493(6) 0.37886(15) 0.1024(12) Uani 1 1 d . . .
C81 C 0.87813(15) 0.26715(13) 0.4117(3) 0.047(2) Uani 1 1 d . . .
N81 N 0.89147(13) 0.25064(11) 0.4296(2) 0.0478(19) Uani 1 1 d . . .
H81 H 0.9045 0.2467 0.4122 0.057 Uiso 1 1 calc R . .
O81 O 0.89991(10) 0.22522(9) 0.4842(2) 0.0512(15) Uani 1 1 d . . .
C82 C 0.85398(16) 0.26457(12) 0.4768(3) 0.048(2) Uani 1 1 d . . .
N82 N 0.88558(13) 0.27536(11) 0.3689(3) 0.054(2) Uani 1 1 d . . .
H82A H 0.8773 0.2857 0.3564 0.065 Uiso 1 1 calc R . .
H82B H 0.8987 0.2704 0.3534 0.065 Uiso 1 1 calc R . .
O82 O 0.79210(12) 0.27549(11) 0.4831(3) 0.076(2) Uani 1 1 d . . .
C83 C 0.86539(16) 0.24875(14) 0.4971(3) 0.051(2) Uani 1 1 d . . .
N83 N 0.85875(13) 0.27435(11) 0.4351(3) 0.0539(19) Uani 1 1 d . . .
O83 O 0.80940(13) 0.31978(11) 0.4974(3) 0.076(2) Uani 1 1 d . . .
C84 C 0.88663(17) 0.23997(13) 0.4710(3) 0.049(2) Uani 1 1 d . . .
N84 N 0.85409(15) 0.24214(12) 0.5397(3) 0.058(2) Uani 1 1 d . . .
O84 O 0.78965(13) 0.31708(11) 0.4269(3) 0.083(2) Uani 1 1 d . . .
C85 C 0.83548(18) 0.25486(16) 0.5463(3) 0.063(3) Uani 1 1 d . . .
H85 H 0.8240 0.2545 0.5728 0.075 Uiso 1 1 calc R . .
N85 N 0.83500(14) 0.26873(12) 0.5094(3) 0.064(2) Uani 1 1 d . . .
O85 O 0.78192(15) 0.24770(12) 0.4038(3) 0.100(3) Uani 1 1 d . . .
C86 C 0.81289(18) 0.28512(16) 0.5054(4) 0.071(3) Uani 1 1 d . . .
H86 H 0.8082 0.2900 0.5386 0.085 Uiso 1 1 calc R . .
C87 C 0.82023(17) 0.30215(14) 0.4745(4) 0.056(3) Uani 1 1 d . . .
H87 H 0.8388 0.3032 0.4692 0.068 Uiso 1 1 calc R . .
C88 C 0.80551(17) 0.30010(16) 0.4284(4) 0.067(3) Uani 1 1 d . . .
H88 H 0.8167 0.2995 0.3992 0.080 Uiso 1 1 calc R . .
C89 C 0.7983(2) 0.33158(17) 0.4615(4) 0.077(3) Uani 1 1 d . . .
C90 C 0.8181(2) 0.34603(19) 0.4362(5) 0.091(4) Uiso 1 1 d . . .
H90A H 0.8098 0.3541 0.4109 0.136 Uiso 1 1 calc R . .
H90B H 0.8315 0.3379 0.4214 0.136 Uiso 1 1 calc R . .
H90C H 0.8254 0.3551 0.4608 0.136 Uiso 1 1 calc R . .
C91 C 0.7767(3) 0.3435(2) 0.4817(5) 0.105(4) Uiso 1 1 d . . .
H91A H 0.7693 0.3517 0.4557 0.157 Uiso 1 1 calc R . .
H91B H 0.7828 0.3523 0.5079 0.157 Uiso 1 1 calc R . .
H91C H 0.7641 0.3342 0.4947 0.157 Uiso 1 1 calc R . .
C92 C 0.7904(2) 0.28071(16) 0.4339(4) 0.069(3) Uiso 1 1 d . . .
H92 H 0.7724 0.2840 0.4270 0.083 Uiso 1 1 calc R . .
C93 C 0.7982(2) 0.26327(17) 0.3992(4) 0.082(3) Uiso 1 1 d . . .
H93A H 0.7982 0.2682 0.3651 0.098 Uiso 1 1 calc R . .
H93B H 0.8153 0.2587 0.4074 0.098 Uiso 1 1 calc R . .
C94 C 0.7944(3) 0.2281(3) 0.3142(6) 0.141(6) Uiso 1 1 d . . .
H94A H 0.7815 0.2358 0.2967 0.212 Uiso 1 1 calc R . .
H94B H 0.7964 0.2148 0.2990 0.212 Uiso 1 1 calc R . .
H94C H 0.8104 0.2354 0.3127 0.212 Uiso 1 1 calc R . .
C95 C 0.7532(3) 0.2145(3) 0.3830(6) 0.137(6) Uiso 1 1 d . . .
H95A H 0.7414 0.2233 0.3655 0.205 Uiso 1 1 calc R . .
H95B H 0.7482 0.2136 0.4174 0.205 Uiso 1 1 calc R . .
H95C H 0.7529 0.2010 0.3685 0.205 Uiso 1 1 calc R . .
C96 C 0.8081(3) 0.2110(2) 0.4099(5) 0.101(4) Uiso 1 1 d . . .
C97 C 0.8357(4) 0.2176(3) 0.3990(7) 0.164(7) Uiso 1 1 d . . .
H97A H 0.8389 0.2166 0.3639 0.246 Uiso 1 1 calc R . .
H97B H 0.8474 0.2087 0.4165 0.246 Uiso 1 1 calc R . .
H97C H 0.8382 0.2316 0.4098 0.246 Uiso 1 1 calc R . .
C98 C 0.8068(4) 0.1855(3) 0.3951(8) 0.175(8) Uiso 1 1 d . . .
H98A H 0.8081 0.1839 0.3596 0.263 Uiso 1 1 calc R . .
H98B H 0.7909 0.1798 0.4065 0.263 Uiso 1 1 calc R . .
H98C H 0.8208 0.1784 0.4108 0.263 Uiso 1 1 calc R . .
C99 C 0.8063(4) 0.2129(3) 0.4639(8) 0.183(8) Uiso 1 1 d . . .
H99A H 0.7896 0.2085 0.4747 0.275 Uiso 1 1 calc R . .
H99B H 0.8089 0.2270 0.4733 0.275 Uiso 1 1 calc R . .
H99C H 0.8192 0.2044 0.4792 0.275 Uiso 1 1 calc R . .
C101 C 0.88126(18) 0.19527(16) 0.6034(4) 0.064(3) Uani 1 1 d . . .
N101 N 0.89736(14) 0.19664(11) 0.5619(3) 0.054(2) Uani 1 1 d . . .
H101 H 0.8939 0.2057 0.5395 0.064 Uiso 1 1 calc R . .
O101 O 0.93134(11) 0.18671(9) 0.5173(2) 0.0517(15) Uani 1 1 d . . .
C102 C 0.90544(19) 0.17012(15) 0.6308(3) 0.058(3) Uani 1 1 d . . .
N102 N 0.86227(14) 0.20792(14) 0.6054(3) 0.073(3) Uani 1 1 d . . .
H10D H 0.8517 0.2075 0.6301 0.088 Uiso 1 1 calc R . .
H10E H 0.8601 0.2169 0.5820 0.088 Uiso 1 1 calc R . .
O102 O 0.8944(3) 0.12710(14) 0.6975(4) 0.129(4) Uani 1 1 d . C .
C103 C 0.92166(17) 0.17026(14) 0.5931(3) 0.053(2) Uani 1 1 d . . .
N103 N 0.88484(15) 0.18191(13) 0.6378(3) 0.063(2) Uani 1 1 d . . .
O103 O 0.88481(12) 0.15701(13) 0.7819(2) 0.081(2) Uani 1 1 d . . .
C104 C 0.91848(15) 0.18427(13) 0.5550(3) 0.045(2) Uani 1 1 d . . .
N104 N 0.94061(15) 0.15551(12) 0.5994(3) 0.062(2) Uani 1 1 d . . .
O104 O 0.84655(18) 0.1454(3) 0.7616(4) 0.179(6) Uani 1 1 d . . .
C105 C 0.9348(2) 0.14772(14) 0.6403(4) 0.064(3) Uani 1 1 d . . .
H105 H 0.9443 0.1370 0.6543 0.076 Uiso 1 1 calc R . .
N105 N 0.91510(16) 0.15536(12) 0.6620(3) 0.064(2) Uani 1 1 d . . .
C106 C 0.9035(3) 0.14619(19) 0.7067(4) 0.095(4) Uani 1 1 d . . .
H106 H 0.9172 0.1446 0.7313 0.113 Uiso 1 1 calc R . .
C107 C 0.88335(18) 0.15976(18) 0.7304(3) 0.064(3) Uani 1 1 d . . .
H107 H 0.8837 0.1742 0.7194 0.077 Uiso 1 1 calc R . .
C108 C 0.8586(2) 0.1469(3) 0.7123(6) 0.156(9) Uani 1 1 d . C .
H108 H 0.8481 0.1543 0.6878 0.188 Uiso 1 1 calc R . .
C109 C 0.8601(2) 0.1549(2) 0.8002(5) 0.102(5) Uani 1 1 d . . .
C110 C 0.8488(3) 0.1753(3) 0.8104(7) 0.145(6) Uiso 1 1 d . . .
H11D H 0.8583 0.1820 0.8364 0.217 Uiso 1 1 calc R . .
H11E H 0.8313 0.1736 0.8208 0.217 Uiso 1 1 calc R . .
H11F H 0.8494 0.1836 0.7808 0.217 Uiso 1 1 calc R . .
C111 C 0.8597(3) 0.1428(2) 0.8433(5) 0.109(4) Uiso 1 1 d . . .
H11G H 0.8682 0.1501 0.8698 0.164 Uiso 1 1 calc R . .
H11H H 0.8685 0.1301 0.8371 0.164 Uiso 1 1 calc R . .
H11I H 0.8423 0.1400 0.8525 0.164 Uiso 1 1 calc R . .
C112 C 0.8716(4) 0.1282(3) 0.6916(6) 0.127(6) Uiso 1 1 d . . .
H112 H 0.8632 0.1155 0.7031 0.153 Uiso 1 1 calc R B 1
C113 C 0.8700(5) 0.1302(5) 0.6330(10) 0.24(3) Uiso 0.60 1 d PD C 1
H11J H 0.8796 0.1419 0.6205 0.283 Uiso 0.60 1 calc PR C 1
H11K H 0.8754 0.1177 0.6162 0.283 Uiso 0.60 1 calc PR C 1
O105 O 0.8407(7) 0.1335(6) 0.6294(8) 0.275(16) Uiso 0.60 1 d PD C 1
Si6 Si 0.8321(2) 0.12538(19) 0.5709(4) 0.177(4) Uiso 0.60 1 d PDU C 1
C114 C 0.8067(7) 0.1078(7) 0.5770(16) 0.26(3) Uiso 0.60 1 d PD C 1
H11L H 0.7928 0.1142 0.5945 0.389 Uiso 0.60 1 calc PR C 1
H11M H 0.8125 0.0959 0.5953 0.389 Uiso 0.60 1 calc PR C 1
H11N H 0.8010 0.1036 0.5446 0.389 Uiso 0.60 1 calc PR C 1
C115 C 0.8606(3) 0.1224(2) 0.5504(5) 0.044(4) Uiso 0.60 1 d PD C 1
H11O H 0.8707 0.1343 0.5587 0.066 Uiso 0.60 1 calc PR C 1
H11P H 0.8602 0.1208 0.5149 0.066 Uiso 0.60 1 calc PR C 1
H11Q H 0.8681 0.1104 0.5653 0.066 Uiso 0.60 1 calc PR C 1
C116 C 0.8251(4) 0.1446(4) 0.5159(9) 0.132(5) Uiso 0.60 1 d PD C 1
C117 C 0.8276(7) 0.1318(5) 0.4706(9) 0.193(18) Uiso 0.60 1 d PD C 1
H11R H 0.8393 0.1207 0.4768 0.290 Uiso 0.60 1 calc PR C 1
H11S H 0.8341 0.1402 0.4438 0.290 Uiso 0.60 1 calc PR C 1
H11T H 0.8112 0.1263 0.4616 0.290 Uiso 0.60 1 calc PR C 1
C118 C 0.8491(7) 0.1590(5) 0.5188(13) 0.224(18) Uiso 0.60 1 d PD C 1
H11U H 0.8536 0.1612 0.5531 0.336 Uiso 0.60 1 calc PR C 1
H11V H 0.8452 0.1720 0.5034 0.336 Uiso 0.60 1 calc PR C 1
H11W H 0.8632 0.1526 0.5018 0.336 Uiso 0.60 1 calc PR C 1
C119 C 0.8020(8) 0.1556(8) 0.5248(19) 0.53(6) Uiso 0.60 1 d PDU C 1
H11$ H 0.8028 0.1621 0.5569 0.788 Uiso 0.60 1 calc PR C 1
H11 H 0.7878 0.1462 0.5240 0.788 Uiso 0.60 1 calc PR C 1
H117 H 0.7998 0.1659 0.4995 0.788 Uiso 0.60 1 calc PR C 1
C11C C 0.8700(5) 0.1302(5) 0.6330(10) 0.24(3) Uiso 0.40 1 d P C 2
H11$ H 0.8702 0.1447 0.6245 0.283 Uiso 0.40 1 calc PR C 2
H11 H 0.8852 0.1240 0.6188 0.283 Uiso 0.40 1 calc PR C 2
O10E O 0.8514(3) 0.1223(2) 0.6135(5) 0.056(4) Uiso 0.40 1 d PD C 2
Si6A Si 0.8436(4) 0.1183(3) 0.5559(5) 0.177(5) Uiso 0.40 1 d PD C 2
C11D C 0.8101(4) 0.1083(5) 0.5615(11) 0.097(11) Uiso 0.40 1 d PD C 2
H11$ H 0.8097 0.0972 0.5850 0.145 Uiso 0.40 1 calc PR C 2
H11 H 0.8044 0.1035 0.5296 0.145 Uiso 0.40 1 calc PR C 2
H117 H 0.7991 0.1192 0.5727 0.145 Uiso 0.40 1 calc PR C 2
C11E C 0.8642(5) 0.0987(4) 0.5292(10) 0.097(10) Uiso 0.40 1 d PD C 2
H11$ H 0.8650 0.0870 0.5513 0.145 Uiso 0.40 1 calc PR C 2
H11 H 0.8811 0.1042 0.5247 0.145 Uiso 0.40 1 calc PR C 2
H117 H 0.8574 0.0944 0.4976 0.145 Uiso 0.40 1 calc PR C 2
C11F C 0.8437(5) 0.1397(3) 0.5164(10) 0.103(10) Uiso 0.40 1 d PD C 2
C11G C 0.8717(5) 0.1473(5) 0.5106(12) 0.110(11) Uiso 0.40 1 d PD C 2
H11$ H 0.8778 0.1525 0.5420 0.165 Uiso 0.40 1 calc PR C 2
H11 H 0.8724 0.1581 0.4861 0.165 Uiso 0.40 1 calc PR C 2
H117 H 0.8824 0.1360 0.5002 0.165 Uiso 0.40 1 calc PR C 2
C11H C 0.8285(7) 0.1584(4) 0.5359(13) 0.137(14) Uiso 0.40 1 d PD C 2
H11$ H 0.8340 0.1616 0.5691 0.205 Uiso 0.40 1 calc PR C 2
H11 H 0.8105 0.1552 0.5360 0.205 Uiso 0.40 1 calc PR C 2
H117 H 0.8316 0.1701 0.5146 0.205 Uiso 0.40 1 calc PR C 2
C11I C 0.8348(8) 0.1348(6) 0.4644(9) 0.152(19) Uiso 0.40 1 d PD C 2
H11$ H 0.8446 0.1235 0.4515 0.229 Uiso 0.40 1 calc PR C 2
H11 H 0.8372 0.1467 0.4436 0.229 Uiso 0.40 1 calc PR C 2
H117 H 0.8170 0.1311 0.4650 0.229 Uiso 0.40 1 calc PR C 2
C121 C 0.98419(16) 0.14626(13) 0.4905(3) 0.047(2) Uani 1 1 d . . .
N121 N 0.97124(13) 0.16350(10) 0.4742(3) 0.0477(19) Uani 1 1 d . . .
H121 H 0.9591 0.1682 0.4926 0.057 Uiso 1 1 calc R . .
O121 O 0.96434(11) 0.18891(9) 0.4197(2) 0.0528(15) Uani 1 1 d . . .
C122 C 1.00735(18) 0.14713(13) 0.4229(4) 0.058(3) Uani 1 1 d . . .
N122 N 0.97741(14) 0.13862(11) 0.5335(3) 0.058(2) Uani 1 1 d . . .
H12A H 0.9854 0.1281 0.5455 0.070 Uiso 1 1 calc R . .
H12B H 0.9650 0.1441 0.5499 0.070 Uiso 1 1 calc R . .
O122 O 1.03362(17) 0.11113(12) 0.3500(3) 0.099(3) Uani 1 1 d . E .
C123 C 0.99583(17) 0.16424(15) 0.4040(3) 0.057(3) Uani 1 1 d . . .
N123 N 1.00270(15) 0.13795(11) 0.4663(3) 0.066(2) Uani 1 1 d . . .
O123 O 1.06714(15) 0.10197(13) 0.4337(4) 0.112(3) Uani 1 1 d . . .
C124 C 0.97641(17) 0.17368(14) 0.4305(3) 0.053(2) Uani 1 1 d . . .
N124 N 1.00566(16) 0.16998(13) 0.3596(3) 0.073(2) Uani 1 1 d . . .
O124 O 1.03799(19) 0.07784(12) 0.4357(4) 0.109(3) Uani 1 1 d . . .
C125 C 1.0228(2) 0.15652(17) 0.3530(4) 0.080(3) Uani 1 1 d . . .
H125 H 1.0328 0.1562 0.3243 0.095 Uiso 1 1 calc R . .
N125 N 1.02587(16) 0.14263(13) 0.3896(3) 0.075(3) Uani 1 1 d . . .
C126 C 1.0428(2) 0.12486(16) 0.3854(4) 0.077(3) Uani 1 1 d . . .
H126 H 1.0601 0.1294 0.3762 0.092 Uiso 1 1 calc R . .
C127 C 1.0438(2) 0.11257(18) 0.4316(5) 0.087(4) Uani 1 1 d . . .
H127 H 1.0406 0.1209 0.4615 0.104 Uiso 1 1 calc R . .
C128 C 1.0253(3) 0.09513(17) 0.4258(5) 0.089(4) Uani 1 1 d . E .
H128 H 1.0100 0.0968 0.4467 0.107 Uiso 1 1 calc R . .
C129 C 1.0621(3) 0.0824(2) 0.4529(6) 0.118(6) Uani 1 1 d . . .
C130 C 1.0645(3) 0.0832(3) 0.5089(6) 0.129(5) Uiso 1 1 d . . .
H13C H 1.0613 0.0697 0.5224 0.193 Uiso 1 1 calc R . .
H13D H 1.0522 0.0927 0.5221 0.193 Uiso 1 1 calc R . .
H13E H 1.0815 0.0875 0.5178 0.193 Uiso 1 1 calc R . .
C131 C 1.0811(4) 0.0687(3) 0.4314(7) 0.162(7) Uiso 1 1 d . . .
H13F H 1.0795 0.0687 0.3957 0.243 Uiso 1 1 calc R . .
H13G H 1.0784 0.0549 0.4436 0.243 Uiso 1 1 calc R . .
H13H H 1.0980 0.0732 0.4405 0.243 Uiso 1 1 calc R . .
C132 C 1.0193(3) 0.0961(2) 0.3719(5) 0.102(4) Uiso 1 1 d D . .
H132 H 1.0210 0.0827 0.3554 0.122 Uiso 1 1 calc R D 1
C133 C 0.9894(4) 0.1062(3) 0.3665(7) 0.093(5) Uiso 0.70 1 d P E 1
H13I H 0.9878 0.1189 0.3854 0.112 Uiso 0.70 1 calc PR E 1
H13J H 0.9851 0.1088 0.3319 0.112 Uiso 0.70 1 calc PR E 1
O125 O 0.97377(19) 0.09011(18) 0.3870(4) 0.093(3) Uani 0.70 1 d PD E 1
Si7 Si 0.94394(11) 0.08827(8) 0.3708(2) 0.1014(17) Uani 0.70 1 d PD E 1
C134 C 0.9325(4) 0.0686(4) 0.4095(8) 0.134(8) Uiso 0.70 1 d PD E 1
H13K H 0.9413 0.0559 0.4020 0.201 Uiso 0.70 1 calc PR E 1
H13L H 0.9145 0.0667 0.4041 0.201 Uiso 0.70 1 calc PR E 1
H13M H 0.9355 0.0722 0.4437 0.201 Uiso 0.70 1 calc PR E 1
C135 C 0.9442(5) 0.0836(4) 0.3061(7) 0.160(10) Uiso 0.70 1 d PD E 1
H13N H 0.9538 0.0713 0.2993 0.241 Uiso 0.70 1 calc PR E 1
H13O H 0.9519 0.0951 0.2893 0.241 Uiso 0.70 1 calc PR E 1
H13P H 0.9269 0.0819 0.2945 0.241 Uiso 0.70 1 calc PR E 1
C136 C 0.9270(3) 0.1096(2) 0.3860(6) 0.098(6) Uiso 0.70 1 d PD E 1
C137 C 0.9304(4) 0.1202(3) 0.4360(6) 0.119(7) Uiso 0.70 1 d PD E 1
H13Q H 0.9484 0.1215 0.4434 0.178 Uiso 0.70 1 calc PR E 1
H13R H 0.9222 0.1122 0.4615 0.178 Uiso 0.70 1 calc PR E 1
H13S H 0.9228 0.1337 0.4348 0.178 Uiso 0.70 1 calc PR E 1
C138 C 0.8974(3) 0.1084(3) 0.3781(7) 0.108(6) Uiso 0.70 1 d PD E 1
H13T H 0.8938 0.1023 0.3462 0.162 Uiso 0.70 1 calc PR E 1
H13U H 0.8902 0.1220 0.3792 0.162 Uiso 0.70 1 calc PR E 1
H13V H 0.8899 0.1001 0.4039 0.162 Uiso 0.70 1 calc PR E 1
C139 C 0.9341(5) 0.1291(3) 0.3501(8) 0.157(10) Uiso 0.70 1 d PD E 1
H13W H 0.9328 0.1250 0.3158 0.236 Uiso 0.70 1 calc PR E 1
H13$ H 0.9513 0.1336 0.3569 0.236 Uiso 0.70 1 calc PR E 1
H13 H 0.9224 0.1402 0.3565 0.236 Uiso 0.70 1 calc PR E 1
C13C C 0.9940(5) 0.0952(7) 0.3493(14) 0.093(7) Uiso 0.30 1 d PD E 2
H13$ H 0.9955 0.0995 0.3149 0.112 Uiso 0.30 1 calc PR E 2
H13 H 0.9884 0.0809 0.3493 0.112 Uiso 0.30 1 calc PR E 2
O12E O 0.9746(5) 0.1072(6) 0.3721(13) 0.139(12) Uiso 0.30 1 d PDU E 2
Si7A Si 0.9481(2) 0.1125(2) 0.3473(5) 0.096(4) Uiso 0.30 1 d PDU E 2
C13D C 0.9424(9) 0.0994(7) 0.2930(11) 0.133(18) Uiso 0.30 1 d PD E 2
H13$ H 0.9584 0.0967 0.2766 0.199 Uiso 0.30 1 calc PR E 2
H13 H 0.9318 0.1077 0.2717 0.199 Uiso 0.30 1 calc PR E 2
H137 H 0.9339 0.0866 0.3003 0.199 Uiso 0.30 1 calc PR E 2
C13E C 0.9445(8) 0.1397(4) 0.3416(16) 0.108(14) Uiso 0.30 1 d PD E 2
H13$ H 0.9505 0.1440 0.3094 0.161 Uiso 0.30 1 calc PR E 2
H13 H 0.9544 0.1464 0.3671 0.161 Uiso 0.30 1 calc PR E 2
H137 H 0.9268 0.1433 0.3452 0.161 Uiso 0.30 1 calc PR E 2
C13F C 0.9277(7) 0.1057(6) 0.3912(11) 0.57(18) Uiso 0.30 1 d PD E 2
C13G C 0.9227(12) 0.0823(6) 0.3991(17) 0.16(2) Uiso 0.30 1 d PD E 2
H13$ H 0.9377 0.0760 0.4131 0.237 Uiso 0.30 1 calc PR E 2
H13 H 0.9187 0.0760 0.3677 0.237 Uiso 0.30 1 calc PR E 2
H137 H 0.9085 0.0805 0.4215 0.237 Uiso 0.30 1 calc PR E 2
C13H C 0.8994(7) 0.1142(13) 0.384(2) 1.3(6) Uiso 0.30 1 d PD E 2
H13$ H 0.8987 0.1231 0.3557 1.900 Uiso 0.30 1 calc PR E 2
H13 H 0.8945 0.1219 0.4135 1.900 Uiso 0.30 1 calc PR E 2
H137 H 0.8878 0.1028 0.3799 1.900 Uiso 0.30 1 calc PR E 2
C13I C 0.9332(10) 0.1129(6) 0.4470(10) 0.102(14) Uiso 0.30 1 d PDU E 2
H13$ H 0.9491 0.1071 0.4582 0.154 Uiso 0.30 1 calc PR E 2
H13 H 0.9195 0.1083 0.4682 0.154 Uiso 0.30 1 calc PR E 2
H137 H 0.9342 0.1277 0.4482 0.154 Uiso 0.30 1 calc PR E 2
Si8 Si 0.90436(8) 0.20907(6) 0.20117(14) 0.0981(12) Uani 1 1 d . . .
C141 C 0.97762(17) 0.21579(16) 0.2953(3) 0.059(3) Uani 1 1 d . . .
N141 N 0.96291(13) 0.21616(11) 0.3378(2) 0.0509(19) Uani 1 1 d . . .
H141 H 0.9649 0.2062 0.3587 0.061 Uiso 1 1 calc R . .
O141 O 0.93393(10) 0.22999(9) 0.38906(19) 0.0500(15) Uani 1 1 d . . .
C142 C 0.95872(18) 0.24477(14) 0.2726(4) 0.062(3) Uani 1 1 d . . .
N142 N 0.99329(15) 0.20067(13) 0.2886(3) 0.071(2) Uani 1 1 d . . .
H14D H 1.0025 0.2001 0.2620 0.086 Uiso 1 1 calc R . .
H14E H 0.9946 0.1911 0.3108 0.086 Uiso 1 1 calc R . .
O142 O 0.94295(14) 0.26976(12) 0.1658(3) 0.081(2) Uani 1 1 d . . .
C143 C 0.94340(16) 0.24587(13) 0.3139(3) 0.043(2) Uani 1 1 d . . .
N143 N 0.97566(15) 0.23023(12) 0.2617(3) 0.058(2) Uani 1 1 d . . .
O143 O 0.99799(15) 0.26960(12) 0.1459(2) 0.084(2) Uani 1 1 d . . .
C144 C 0.94567(16) 0.23091(14) 0.3495(3) 0.046(2) Uani 1 1 d . . .
N144 N 0.92876(14) 0.26327(12) 0.3128(3) 0.055(2) Uani 1 1 d . . .
O144 O 0.9840(2) 0.24435(16) 0.0977(3) 0.124(4) Uani 1 1 d . . .
C145 C 0.93519(17) 0.27264(14) 0.2728(3) 0.053(2) Uani 1 1 d . . .
H145 H 0.9280 0.2851 0.2627 0.063 Uiso 1 1 calc R . .
N145 N 0.95389(14) 0.26243(12) 0.2461(2) 0.058(2) Uani 1 1 d . . .
O145 O 0.9218(2) 0.22925(12) 0.1862(3) 0.110(3) Uani 1 1 d . . .
C146 C 0.9625(2) 0.26991(17) 0.2006(3) 0.067(3) Uani 1 1 d . . .
H146 H 0.9686 0.2841 0.2049 0.080 Uiso 1 1 calc R . .
C147 C 0.9836(2) 0.25684(17) 0.1773(3) 0.072(3) Uani 1 1 d . . .
H147 H 0.9940 0.2493 0.2017 0.086 Uiso 1 1 calc R . .
C148 C 0.9697(3) 0.2431(2) 0.1411(4) 0.094(4) Uani 1 1 d . . .
H148 H 0.9683 0.2289 0.1532 0.113 Uiso 1 1 calc R . .
C149 C 1.0055(2) 0.2570(2) 0.1047(3) 0.086(4) Uani 1 1 d . . .
C150 C 1.0286(3) 0.2460(2) 0.1158(6) 0.123(5) Uiso 1 1 d . . .
H15D H 1.0424 0.2556 0.1199 0.184 Uiso 1 1 calc R . .
H15E H 1.0324 0.2367 0.0890 0.184 Uiso 1 1 calc R . .
H15F H 1.0263 0.2383 0.1461 0.184 Uiso 1 1 calc R . .
C151 C 1.0075(3) 0.2704(2) 0.0609(5) 0.109(4) Uiso 1 1 d . . .
H15G H 1.0220 0.2795 0.0647 0.164 Uiso 1 1 calc R . .
H15H H 0.9922 0.2785 0.0577 0.164 Uiso 1 1 calc R . .
H15I H 1.0098 0.2621 0.0316 0.164 Uiso 1 1 calc R . .
C152 C 0.9441(2) 0.25317(18) 0.1369(4) 0.080(3) Uiso 1 1 d . . .
H152 H 0.9429 0.2583 0.1026 0.097 Uiso 1 1 calc R . .
C153 C 0.9207(3) 0.2394(3) 0.1447(6) 0.129(5) Uiso 1 1 d . . .
H15J H 0.9054 0.2479 0.1445 0.154 Uiso 1 1 calc R . .
H15K H 0.9195 0.2297 0.1172 0.154 Uiso 1 1 calc R . .
C154 C 0.9002(3) 0.1928(2) 0.1466(5) 0.106(4) Uiso 1 1 d . . .
H15L H 0.8911 0.2003 0.1213 0.159 Uiso 1 1 calc R . .
H15M H 0.8906 0.1807 0.1556 0.159 Uiso 1 1 calc R . .
H15N H 0.9166 0.1887 0.1340 0.159 Uiso 1 1 calc R . .
C155 C 0.9212(3) 0.1950(2) 0.2510(5) 0.108(4) Uiso 1 1 d . . .
H15O H 0.9378 0.1909 0.2393 0.162 Uiso 1 1 calc R . .
H15P H 0.9114 0.1831 0.2601 0.162 Uiso 1 1 calc R . .
H15Q H 0.9231 0.2039 0.2794 0.162 Uiso 1 1 calc R . .
C156 C 0.8732(3) 0.2161(2) 0.2261(5) 0.103(4) Uiso 1 1 d . . .
C157 C 0.8575(3) 0.2296(3) 0.1845(6) 0.140(6) Uiso 1 1 d . . .
H15R H 0.8546 0.2214 0.1554 0.209 Uiso 1 1 calc R . .
H15S H 0.8674 0.2416 0.1756 0.209 Uiso 1 1 calc R . .
H15T H 0.8414 0.2339 0.1982 0.209 Uiso 1 1 calc R . .
C158 C 0.8572(3) 0.1973(2) 0.2374(6) 0.130(5) Uiso 1 1 d . . .
H15U H 0.8543 0.1897 0.2073 0.194 Uiso 1 1 calc R . .
H15V H 0.8410 0.2016 0.2511 0.194 Uiso 1 1 calc R . .
H15W H 0.8660 0.1888 0.2610 0.194 Uiso 1 1 calc R . .
C159 C 0.8772(3) 0.2298(2) 0.2726(5) 0.110(4) Uiso 1 1 d . . .
H15$ H 0.8862 0.2421 0.2633 0.165 Uiso 1 1 calc R . .
H15 H 0.8869 0.2223 0.2970 0.165 Uiso 1 1 calc R . .
H157 H 0.8608 0.2334 0.2864 0.165 Uiso 1 1 calc R . .
Ba2 Ba 1.035382(12) 0.276809(10) 0.59449(2) 0.06405(17) Uani 1 1 d . . .
C161 C 0.94208(16) 0.29725(14) 0.6437(3) 0.049(2) Uani 1 1 d . . .
N161 N 0.96329(12) 0.29018(10) 0.6176(2) 0.0414(17) Uani 1 1 d . . .
H161 H 0.9714 0.2796 0.6294 0.050 Uiso 1 1 calc R . .
O161 O 0.99158(10) 0.29186(9) 0.5558(2) 0.0470(15) Uani 1 1 d . . .
C162 C 0.93879(16) 0.32263(12) 0.5899(3) 0.044(2) Uani 1 1 d . . .
N162 N 0.93523(13) 0.28631(11) 0.6820(3) 0.0520(19) Uani 1 1 d . . .
H16A H 0.9224 0.2902 0.7000 0.062 Uiso 1 1 calc R . .
H16B H 0.9435 0.2752 0.6893 0.062 Uiso 1 1 calc R . .
O162 O 0.92101(13) 0.36297(10) 0.6314(2) 0.0651(18) Uani 1 1 d . G .
C163 C 0.95827(14) 0.31592(13) 0.5620(3) 0.040(2) Uani 1 1 d . . .
N163 N 0.92987(13) 0.31437(11) 0.6312(3) 0.0482(18) Uani 1 1 d . . .
O163 O 0.86660(13) 0.34936(14) 0.5726(3) 0.091(3) Uani 1 1 d . . .
C164 C 0.97228(16) 0.29886(12) 0.5746(3) 0.041(2) Uani 1 1 d . . .
N164 N 0.96151(13) 0.32912(11) 0.5213(3) 0.0503(18) Uani 1 1 d . . .
O164 O 0.86084(15) 0.36510(15) 0.6431(3) 0.105(3) Uani 1 1 d . . .
C165 C 0.94378(17) 0.34285(13) 0.5280(3) 0.047(2) Uani 1 1 d . . .
H165 H 0.9410 0.3538 0.5062 0.057 Uiso 1 1 calc R . .
N165 N 0.92979(14) 0.33973(11) 0.5691(3) 0.053(2) Uani 1 1 d . . .
O165 O 0.93760(14) 0.36260(11) 0.7283(3) 0.080(2) Uani 1 1 d . . .
C166 C 0.91164(18) 0.35368(14) 0.5886(4) 0.060(3) Uani 1 1 d . . .
H166 H 0.9082 0.3644 0.5637 0.072 Uiso 1 1 calc R . .
C167 C 0.88646(18) 0.34338(16) 0.6031(3) 0.062(3) Uani 1 1 d . . .
H167 H 0.8881 0.3283 0.6046 0.074 Uiso 1 1 calc R . .
C168 C 0.88015(19) 0.35226(16) 0.6523(4) 0.063(3) Uani 1 1 d . G .
H168 H 0.8747 0.3414 0.6754 0.075 Uiso 1 1 calc R . .
C169 C 0.8485(2) 0.35842(18) 0.6022(5) 0.088(4) Uani 1 1 d . . .
C170 C 0.8276(3) 0.3440(3) 0.6145(7) 0.142(6) Uiso 1 1 d . . .
H17D H 0.8193 0.3396 0.5844 0.214 Uiso 1 1 calc R . .
H17E H 0.8155 0.3507 0.6358 0.214 Uiso 1 1 calc R . .
H17F H 0.8346 0.3321 0.6313 0.214 Uiso 1 1 calc R . .
C171 C 0.8382(4) 0.3775(3) 0.5736(7) 0.156(7) Uiso 1 1 d . . .
H17G H 0.8293 0.3730 0.5442 0.234 Uiso 1 1 calc R . .
H17H H 0.8523 0.3863 0.5643 0.234 Uiso 1 1 calc R . .
H17I H 0.8266 0.3850 0.5946 0.234 Uiso 1 1 calc R . .
C172 C 0.90335(18) 0.36248(15) 0.6708(3) 0.059(3) Uiso 1 1 d . . .
H172 H 0.8989 0.3768 0.6793 0.070 Uiso 1 1 calc R F 1
C173 C 0.9152(2) 0.35292(17) 0.7150(4) 0.069(5) Uiso 0.70 1 d P G 1
H17J H 0.9032 0.3535 0.7427 0.083 Uiso 0.70 1 calc PR G 1
H17K H 0.9186 0.3385 0.7081 0.083 Uiso 0.70 1 calc PR G 1
Si9 Si 0.93854(11) 0.37814(9) 0.7744(2) 0.0990(19) Uani 0.70 1 d PD G 1
C174 C 0.9114(4) 0.3954(3) 0.7722(8) 0.094(5) Uiso 0.70 1 d PD G 1
H17L H 0.8958 0.3875 0.7709 0.141 Uiso 0.70 1 calc PR G 1
H17M H 0.9126 0.4040 0.7430 0.141 Uiso 0.70 1 calc PR G 1
H17N H 0.9113 0.4040 0.8014 0.141 Uiso 0.70 1 calc PR G 1
C175 C 0.9311(6) 0.3616(4) 0.8315(10) 0.164(10) Uiso 0.70 1 d PD G 1
H17O H 0.9144 0.3556 0.8281 0.245 Uiso 0.70 1 calc PR G 1
H17P H 0.9316 0.3701 0.8609 0.245 Uiso 0.70 1 calc PR G 1
H17Q H 0.9437 0.3508 0.8343 0.245 Uiso 0.70 1 calc PR G 1
C176 C 0.9703(4) 0.3899(3) 0.7748(7) 0.123(7) Uiso 0.70 1 d PD G 1
C177 C 0.9763(5) 0.4001(4) 0.7267(8) 0.155(10) Uiso 0.70 1 d PD G 1
H17R H 0.9628 0.4096 0.7183 0.233 Uiso 0.70 1 calc PR G 1
H17S H 0.9778 0.3899 0.7010 0.233 Uiso 0.70 1 calc PR G 1
H17T H 0.9921 0.4076 0.7296 0.233 Uiso 0.70 1 calc PR G 1
C178 C 0.9706(5) 0.4063(4) 0.8177(8) 0.167(11) Uiso 0.70 1 d PD G 1
H17U H 0.9675 0.3995 0.8490 0.251 Uiso 0.70 1 calc PR G 1
H17V H 0.9576 0.4164 0.8119 0.251 Uiso 0.70 1 calc PR G 1
H17W H 0.9871 0.4129 0.8187 0.251 Uiso 0.70 1 calc PR G 1
C179 C 0.9913(4) 0.3744(3) 0.7872(9) 0.140(9) Uiso 0.70 1 d PD G 1
H17$ H 0.9874 0.3677 0.8183 0.210 Uiso 0.70 1 calc PR G 1
H17 H 1.0074 0.3814 0.7900 0.210 Uiso 0.70 1 calc PR G 1
H177 H 0.9923 0.3642 0.7613 0.210 Uiso 0.70 1 calc PR G 1
Si9A Si 0.9434(2) 0.38600(18) 0.7528(4) 0.078(4) Uiso 0.30 1 d PD G 2
C17C C 0.9152(2) 0.35292(17) 0.7150(4) 0.069(4) Uiso 0.30 1 d P G 2
H17$ H 0.9032 0.3535 0.7427 0.083 Uiso 0.30 1 calc PR G 2
H17 H 0.9186 0.3385 0.7081 0.083 Uiso 0.30 1 calc PR G 2
C17D C 0.9178(7) 0.4027(6) 0.7668(15) 0.074(10) Uiso 0.30 1 d PD G 2
H17$ H 0.9070 0.3964 0.7913 0.111 Uiso 0.30 1 calc PR G 2
H17 H 0.9081 0.4053 0.7371 0.111 Uiso 0.30 1 calc PR G 2
H177 H 0.9245 0.4154 0.7796 0.111 Uiso 0.30 1 calc PR G 2
C17E C 0.9634(10) 0.3996(9) 0.708(2) 0.135(18) Uiso 0.30 1 d PD G 2
H17$ H 0.9534 0.4031 0.6794 0.202 Uiso 0.30 1 calc PR G 2
H17 H 0.9774 0.3909 0.6985 0.202 Uiso 0.30 1 calc PR G 2
H177 H 0.9699 0.4120 0.7232 0.202 Uiso 0.30 1 calc PR G 2
C17F C 0.9614(4) 0.3795(3) 0.8072(8) 0.042(7) Uiso 0.30 1 d PD G 2
C17G C 0.9460(6) 0.3650(5) 0.8407(11) 0.098(13) Uiso 0.30 1 d PD G 2
H17$ H 0.9420 0.3526 0.8227 0.147 Uiso 0.30 1 calc PR G 2
H17 H 0.9304 0.3717 0.8506 0.147 Uiso 0.30 1 calc PR G 2
H177 H 0.9559 0.3617 0.8697 0.147 Uiso 0.30 1 calc PR G 2
C17H C 0.9676(6) 0.3989(4) 0.8378(9) 0.057(8) Uiso 0.30 1 d PD G 2
H17$ H 0.9520 0.4062 0.8449 0.086 Uiso 0.30 1 calc PR G 2
H17 H 0.9789 0.4076 0.8192 0.086 Uiso 0.30 1 calc PR G 2
H177 H 0.9756 0.3949 0.8685 0.086 Uiso 0.30 1 calc PR G 2
C17I C 0.9870(4) 0.3686(4) 0.7984(11) 0.050(8) Uiso 0.30 1 d PD G 2
H17$ H 0.9842 0.3563 0.7789 0.075 Uiso 0.30 1 calc PR G 2
H17 H 0.9944 0.3648 0.8298 0.075 Uiso 0.30 1 calc PR G 2
H177 H 0.9984 0.3776 0.7809 0.075 Uiso 0.30 1 calc PR G 2
Si10 Si 1.05583(8) 0.21524(8) 0.93077(14) 0.1114(14) Uani 1 1 d . . .
C181 C 1.01891(16) 0.21402(13) 0.7069(3) 0.047(2) Uani 1 1 d . . .
N181 N 1.01559(13) 0.22877(10) 0.6723(2) 0.0458(18) Uani 1 1 d . . .
H181 H 1.0260 0.2287 0.6473 0.055 Uiso 1 1 calc R . .
O181 O 0.99644(11) 0.25726(8) 0.6409(2) 0.0492(15) Uani 1 1 d . . .
C182 C 0.98599(17) 0.22668(13) 0.7471(3) 0.047(2) Uani 1 1 d . . .
N182 N 1.03692(14) 0.20075(12) 0.6989(3) 0.059(2) Uani 1 1 d . . .
H18D H 1.0394 0.1908 0.7196 0.071 Uiso 1 1 calc R . .
H18E H 1.0465 0.2019 0.6729 0.071 Uiso 1 1 calc R . .
O182 O 0.98673(12) 0.22065(10) 0.8577(2) 0.0621(17) Uani 1 1 d . . .
C183 C 0.98070(16) 0.24149(12) 0.7148(3) 0.041(2) Uani 1 1 d . . .
N183 N 1.00458(13) 0.21221(11) 0.7461(2) 0.0486(19) Uani 1 1 d . . .
O183 O 0.94003(14) 0.18679(10) 0.8256(3) 0.077(2) Uani 1 1 d . . .
C184 C 0.99718(16) 0.24385(13) 0.6731(3) 0.044(2) Uani 1 1 d . . .
N184 N 0.96108(13) 0.25288(10) 0.7281(2) 0.0448(18) Uani 1 1 d . . .
O184 O 0.95963(14) 0.18173(12) 0.8972(2) 0.083(2) Uani 1 1 d . . .
C185 C 0.95372(18) 0.24439(13) 0.7694(3) 0.054(2) Uani 1 1 d . . .
H185 H 0.9397 0.2490 0.7877 0.065 Uiso 1 1 calc R . .
N185 N 0.96852(12) 0.22814(10) 0.7835(2) 0.0428(18) Uani 1 1 d . . .
O185 O 1.03823(14) 0.21605(12) 0.8811(2) 0.079(2) Uani 1 1 d . . .
C186 C 0.96640(17) 0.21689(14) 0.8276(3) 0.050(2) Uani 1 1 d . . .
H186 H 0.9509 0.2215 0.8449 0.061 Uiso 1 1 calc R . .
C187 C 0.96474(19) 0.19353(14) 0.8211(4) 0.061(3) Uani 1 1 d . . .
H187 H 0.9724 0.1891 0.7895 0.073 Uiso 1 1 calc R . .
C188 C 0.97832(18) 0.18588(15) 0.8622(3) 0.059(3) Uani 1 1 d . . .
H188 H 0.9877 0.1733 0.8534 0.071 Uiso 1 1 calc R . .
C189 C 0.9379(2) 0.17513(18) 0.8689(4) 0.074(3) Uani 1 1 d . . .
C190 C 0.9400(3) 0.1531(2) 0.8582(5) 0.106(4) Uiso 1 1 d . . .
H19D H 0.9387 0.1454 0.8887 0.160 Uiso 1 1 calc R . .
H19E H 0.9562 0.1503 0.8428 0.160 Uiso 1 1 calc R . .
H19F H 0.9264 0.1490 0.8361 0.160 Uiso 1 1 calc R . .
C191 C 0.9151(3) 0.1820(2) 0.8952(5) 0.110(4) Uiso 1 1 d . . .
H19G H 0.9132 0.1742 0.9255 0.165 Uiso 1 1 calc R . .
H19H H 0.9003 0.1798 0.8746 0.165 Uiso 1 1 calc R . .
H19I H 0.9166 0.1964 0.9030 0.165 Uiso 1 1 calc R . .
C192 C 0.99619(18) 0.20210(15) 0.8794(4) 0.060(3) Uiso 1 1 d . . .
H192 H 0.9950 0.2032 0.9158 0.072 Uiso 1 1 calc R . .
C193 C 1.0229(2) 0.19999(17) 0.8654(4) 0.075(3) Uiso 1 1 d . . .
H19J H 1.0295 0.1872 0.8792 0.090 Uiso 1 1 calc R . .
H19K H 1.0240 0.1990 0.8294 0.090 Uiso 1 1 calc R . .
C194 C 1.0338(4) 0.2095(3) 0.9843(7) 0.169(7) Uiso 1 1 d . . .
H19L H 1.0211 0.2202 0.9869 0.253 Uiso 1 1 calc R . .
H19M H 1.0435 0.2088 1.0146 0.253 Uiso 1 1 calc R . .
H19N H 1.0254 0.1965 0.9787 0.253 Uiso 1 1 calc R . .
C195 C 1.0824(5) 0.1982(4) 0.9219(10) 0.220(11) Uiso 1 1 d . . .
H19O H 1.0762 0.1843 0.9184 0.331 Uiso 1 1 calc R . .
H19P H 1.0936 0.1991 0.9501 0.331 Uiso 1 1 calc R . .
H19Q H 1.0915 0.2022 0.8923 0.331 Uiso 1 1 calc R . .
C196 C 1.0681(3) 0.2411(3) 0.9380(6) 0.130(5) Uiso 1 1 d . . .
C197 C 1.0875(4) 0.2470(3) 0.8988(7) 0.154(6) Uiso 1 1 d . . .
H19R H 1.1015 0.2374 0.8994 0.231 Uiso 1 1 calc R . .
H19S H 1.0938 0.2607 0.9055 0.231 Uiso 1 1 calc R . .
H19T H 1.0795 0.2467 0.8666 0.231 Uiso 1 1 calc R . .
C198 C 1.0849(4) 0.2427(3) 0.9867(7) 0.161(7) Uiso 1 1 d . . .
H19U H 1.0986 0.2328 0.9851 0.242 Uiso 1 1 calc R . .
H19V H 1.0745 0.2399 1.0153 0.242 Uiso 1 1 calc R . .
H19W H 1.0920 0.2564 0.9893 0.242 Uiso 1 1 calc R . .
C199 C 1.0471(4) 0.2546(3) 0.9390(7) 0.163(7) Uiso 1 1 d . . .
H19$ H 1.0351 0.2501 0.9637 0.245 Uiso 1 1 calc R . .
H19 H 1.0390 0.2548 0.9069 0.245 Uiso 1 1 calc R . .
H197 H 1.0529 0.2683 0.9471 0.245 Uiso 1 1 calc R . .
Si11 Si 1.20588(6) 0.22125(6) 0.52723(14) 0.0871(10) Uani 1 1 d . . .
C201 C 1.08438(17) 0.22421(15) 0.4838(4) 0.062(3) Uani 1 1 d . . .
N201 N 1.06586(13) 0.23366(11) 0.5131(3) 0.0516(19) Uani 1 1 d . . .
H201 H 1.0581 0.2443 0.5010 0.062 Uiso 1 1 calc R . .
O201 O 1.04259(11) 0.23627(8) 0.5822(2) 0.0512(15) Uani 1 1 d . . .
C202 C 1.09098(16) 0.20261(14) 0.5442(3) 0.051(2) Uani 1 1 d . . .
N202 N 1.08811(14) 0.23192(13) 0.4388(3) 0.065(2) Uani 1 1 d . . .
H20A H 1.0993 0.2264 0.4192 0.078 Uiso 1 1 calc R . .
H20B H 1.0794 0.2425 0.4290 0.078 Uiso 1 1 calc R . .
O202 O 1.14417(12) 0.18419(10) 0.5571(3) 0.0705(19) Uani 1 1 d . . .
C203 C 1.07284(15) 0.21023(13) 0.5735(3) 0.044(2) Uani 1 1 d . . .
N203 N 1.09705(13) 0.20871(11) 0.4987(3) 0.054(2) Uani 1 1 d . . .
O203 O 1.11188(13) 0.14449(11) 0.5004(3) 0.085(2) Uani 1 1 d . . .
C204 C 1.05923(15) 0.22738(13) 0.5586(3) 0.047(2) Uani 1 1 d . . .
N204 N 1.07146(14) 0.19928(11) 0.6167(3) 0.0524(19) Uani 1 1 d . . .
O204 O 1.15432(14) 0.14551(11) 0.4951(3) 0.091(2) Uani 1 1 d . . .
C205 C 1.08869(17) 0.18476(14) 0.6113(4) 0.057(3) Uani 1 1 d . . .
H205 H 1.0921 0.1748 0.6354 0.068 Uiso 1 1 calc R . .
N205 N 1.10065(13) 0.18583(11) 0.5679(3) 0.054(2) Uani 1 1 d . . .
O205 O 1.17550(13) 0.21553(12) 0.5226(3) 0.095(3) Uani 1 1 d . . .
C206 C 1.12158(17) 0.17286(15) 0.5534(4) 0.063(3) Uani 1 1 d . . .
H206 H 1.1225 0.1609 0.5757 0.076 Uiso 1 1 calc R . .
C207 C 1.11904(19) 0.16538(15) 0.4992(4) 0.065(3) Uani 1 1 d . . .
H207 H 1.1078 0.1740 0.4787 0.078 Uiso 1 1 calc R . .
C208 C 1.1464(2) 0.16570(17) 0.4834(4) 0.078(3) Uani 1 1 d . . .
H208 H 1.1481 0.1687 0.4477 0.094 Uiso 1 1 calc R . .
C209 C 1.1338(2) 0.13252(19) 0.4890(5) 0.089(4) Uani 1 1 d . . .
C210 C 1.1312(3) 0.1262(2) 0.4339(5) 0.109(4) Uiso 1 1 d . . .
H21A H 1.1457 0.1179 0.4244 0.164 Uiso 1 1 calc R . .
H21B H 1.1305 0.1383 0.4135 0.164 Uiso 1 1 calc R . .
H21C H 1.1157 0.1183 0.4295 0.164 Uiso 1 1 calc R . .
C211 C 1.1358(3) 0.1159(2) 0.5223(6) 0.118(5) Uiso 1 1 d . . .
H21D H 1.1508 0.1080 0.5145 0.177 Uiso 1 1 calc R . .
H21E H 1.1209 0.1073 0.5196 0.177 Uiso 1 1 calc R . .
H21F H 1.1372 0.1211 0.5557 0.177 Uiso 1 1 calc R . .
C212 C 1.1595(2) 0.18140(16) 0.5147(4) 0.071(3) Uiso 1 1 d . . .
H212 H 1.1761 0.1758 0.5252 0.085 Uiso 1 1 calc R . .
C213 C 1.1640(2) 0.20113(18) 0.4882(5) 0.087(3) Uiso 1 1 d . . .
H21G H 1.1752 0.1989 0.4600 0.104 Uiso 1 1 calc R . .
H21H H 1.1479 0.2066 0.4759 0.104 Uiso 1 1 calc R . .
C214 C 1.2257(3) 0.2005(2) 0.5050(5) 0.108(4) Uiso 1 1 d . . .
H21I H 1.2218 0.1978 0.4706 0.161 Uiso 1 1 calc R . .
H21J H 1.2225 0.1883 0.5244 0.161 Uiso 1 1 calc R . .
H21K H 1.2434 0.2043 0.5080 0.161 Uiso 1 1 calc R . .
C215 C 1.2117(3) 0.2250(3) 0.5896(6) 0.141(6) Uiso 1 1 d . . .
H21L H 1.2015 0.2363 0.6014 0.212 Uiso 1 1 calc R . .
H21M H 1.2295 0.2281 0.5944 0.212 Uiso 1 1 calc R . .
H21N H 1.2073 0.2127 0.6077 0.212 Uiso 1 1 calc R . .
C216 C 1.2111(3) 0.2444(2) 0.4911(5) 0.100(4) Uiso 1 1 d . . .
C217 C 1.2037(3) 0.2414(2) 0.4366(5) 0.121(5) Uiso 1 1 d . . .
H21O H 1.2135 0.2303 0.4226 0.181 Uiso 1 1 calc R . .
H21P H 1.2071 0.2539 0.4184 0.181 Uiso 1 1 calc R . .
H21Q H 1.1857 0.2382 0.4345 0.181 Uiso 1 1 calc R . .
C218 C 1.2393(3) 0.2491(3) 0.4926(6) 0.128(5) Uiso 1 1 d . . .
H21R H 1.2487 0.2379 0.4778 0.192 Uiso 1 1 calc R . .
H21S H 1.2446 0.2508 0.5266 0.192 Uiso 1 1 calc R . .
H21T H 1.2426 0.2616 0.4744 0.192 Uiso 1 1 calc R . .
C219 C 1.1963(3) 0.2616(2) 0.5136(5) 0.106(4) Uiso 1 1 d . . .
H21U H 1.2014 0.2634 0.5477 0.159 Uiso 1 1 calc R . .
H21V H 1.1783 0.2585 0.5123 0.159 Uiso 1 1 calc R . .
H21W H 1.1996 0.2741 0.4955 0.159 Uiso 1 1 calc R . .
C221 C 1.01361(17) 0.31240(14) 0.4289(3) 0.052(2) Uani 1 1 d . . .
N221 N 1.01700(13) 0.29725(10) 0.4641(2) 0.0463(18) Uani 1 1 d . . .
H221 H 1.0078 0.2978 0.4908 0.056 Uiso 1 1 calc R . .
O221 O 1.03659(11) 0.26992(9) 0.49487(19) 0.0517(15) Uani 1 1 d . . .
C222 C 1.04316(17) 0.29855(14) 0.3847(3) 0.052(2) Uani 1 1 d . . .
N222 N 0.99544(14) 0.32579(13) 0.4398(3) 0.062(2) Uani 1 1 d . . .
H22C H 0.9920 0.3357 0.4195 0.074 Uiso 1 1 calc R . .
H22D H 0.9870 0.3246 0.4673 0.074 Uiso 1 1 calc R . .
O222 O 1.07443(14) 0.32613(12) 0.3181(3) 0.086(2) Uani 1 1 d . . .
C223 C 1.04811(15) 0.28257(13) 0.4159(3) 0.048(2) Uani 1 1 d . . .
N223 N 1.02657(13) 0.31350(11) 0.3888(2) 0.0493(19) Uani 1 1 d . . .
O223 O 1.03765(16) 0.30297(12) 0.2312(2) 0.086(2) Uani 1 1 d . . .
C224 C 1.03359(19) 0.28191(14) 0.4595(3) 0.055(3) Uani 1 1 d . . .
N224 N 1.06621(14) 0.27010(11) 0.3993(3) 0.056(2) Uani 1 1 d . . .
O224 O 1.04823(17) 0.33540(12) 0.2168(2) 0.091(2) Uani 1 1 d . . .
C225 C 1.07267(18) 0.27795(16) 0.3572(4) 0.062(3) Uani 1 1 d . . .
H225 H 1.0853 0.2725 0.3366 0.075 Uiso 1 1 calc R . .
N225 N 1.05893(14) 0.29517(12) 0.3461(3) 0.054(2) Uani 1 1 d . . .
O225 O 1.07298(19) 0.36378(11) 0.3685(3) 0.102(3) Uani 1 1 d D . .
C226 C 1.06285(19) 0.30814(15) 0.3040(3) 0.060(3) Uani 1 1 d . . .
H226 H 1.0745 0.3010 0.2812 0.071 Uiso 1 1 calc R . .
C227 C 1.0387(2) 0.31313(16) 0.2759(4) 0.067(3) Uani 1 1 d . . .
H227 H 1.0234 0.3106 0.2961 0.080 Uiso 1 1 calc R . .
C228 C 1.0416(2) 0.33509(14) 0.2640(4) 0.068(3) Uani 1 1 d . . .
H228 H 1.0253 0.3424 0.2689 0.082 Uiso 1 1 calc R . .
C229 C 1.0388(2) 0.3179(2) 0.1930(4) 0.097(4) Uani 1 1 d . . .
C230 C 1.0095(3) 0.3220(2) 0.1781(5) 0.109(5) Uani 1 1 d . . .
H23A H 1.0002 0.3267 0.2068 0.163 Uiso 1 1 calc R . .
H23B H 1.0020 0.3094 0.1660 0.163 Uiso 1 1 calc R . .
H23C H 1.0087 0.3323 0.1524 0.163 Uiso 1 1 calc R . .
C231 C 1.0552(3) 0.3110(3) 0.1549(5) 0.138(6) Uani 1 1 d . . .
H23D H 1.0559 0.3212 0.1290 0.206 Uiso 1 1 calc R . .
H23E H 1.0487 0.2983 0.1414 0.206 Uiso 1 1 calc R . .
H23F H 1.0720 0.3088 0.1682 0.206 Uiso 1 1 calc R . .
C232 C 1.0615(2) 0.34366(15) 0.2974(4) 0.072(3) Uani 1 1 d . . .
H232 H 1.0738 0.3515 0.2773 0.086 Uiso 1 1 calc R . .
C233 C 1.0523(2) 0.35677(18) 0.3371(4) 0.087(4) Uani 1 1 d . . .
H23G H 1.0400 0.3492 0.3571 0.105 Uiso 1 1 calc R . .
H23H H 1.0436 0.3686 0.3229 0.105 Uiso 1 1 calc R . .
Si12 Si 1.08473(10) 0.38668(6) 0.36740(17) 0.1233(16) Uani 1 1 d D . .
C234 C 1.0601(5) 0.4029(4) 0.3925(10) 0.239(12) Uiso 1 1 d D . .
H23I H 1.0447 0.4013 0.3734 0.359 Uiso 1 1 calc R . .
H23J H 1.0655 0.4171 0.3911 0.359 Uiso 1 1 calc R . .
H23K H 1.0569 0.3992 0.4265 0.359 Uiso 1 1 calc R . .
C235 C 1.0898(4) 0.3946(3) 0.3050(6) 0.164(7) Uiso 1 1 d D . .
H23L H 1.0736 0.3949 0.2877 0.245 Uiso 1 1 calc R . .
H23M H 1.1011 0.3851 0.2888 0.245 Uiso 1 1 calc R . .
H23N H 1.0973 0.4082 0.3047 0.245 Uiso 1 1 calc R . .
C236 C 1.1118(3) 0.3871(3) 0.3995(7) 0.162(7) Uiso 1 1 d D . .
C237 C 1.1100(5) 0.3825(4) 0.4558(7) 0.270(15) Uiso 1 1 d D . .
H23O H 1.0964 0.3905 0.4701 0.404 Uiso 1 1 calc R . .
H23P H 1.1259 0.3860 0.4716 0.404 Uiso 1 1 calc R . .
H23Q H 1.1065 0.3681 0.4607 0.404 Uiso 1 1 calc R . .
C238 C 1.1250(3) 0.4093(2) 0.3995(7) 0.155(7) Uiso 1 1 d D . .
H23R H 1.1241 0.4151 0.3667 0.232 Uiso 1 1 calc R . .
H23S H 1.1426 0.4080 0.4094 0.232 Uiso 1 1 calc R . .
H23T H 1.1162 0.4182 0.4225 0.232 Uiso 1 1 calc R . .
C239 C 1.1321(5) 0.3722(4) 0.3768(12) 0.36(2) Uiso 1 1 d D . .
H23U H 1.1339 0.3750 0.3418 0.538 Uiso 1 1 calc R . .
H23V H 1.1266 0.3582 0.3814 0.538 Uiso 1 1 calc R . .
H23W H 1.1483 0.3742 0.3931 0.538 Uiso 1 1 calc R . .
C241 C 1.02416(17) 0.26453(14) 0.7830(3) 0.051(2) Uani 1 1 d . . .
N241 N 1.03130(13) 0.27396(11) 0.7389(2) 0.0512(19) Uani 1 1 d . . .
H241 H 1.0445 0.2695 0.7228 0.061 Uiso 1 1 calc R . .
O241 O 1.02519(11) 0.29770(9) 0.6805(2) 0.0567(16) Uani 1 1 d . . .
C242 C 0.99233(17) 0.28547(15) 0.7899(3) 0.055(3) Uani 1 1 d . . .
N242 N 1.03829(14) 0.24921(11) 0.7969(3) 0.056(2) Uani 1 1 d . . .
H24A H 1.0347 0.2426 0.8239 0.067 Uiso 1 1 calc R . .
H24B H 1.0514 0.2456 0.7793 0.067 Uiso 1 1 calc R . .
O242 O 0.95496(18) 0.30757(13) 0.8822(3) 0.103(3) Uani 1 1 d . . .
C243 C 0.99772(17) 0.29611(14) 0.7488(3) 0.055(3) Uani 1 1 d . . .
N243 N 1.00480(14) 0.26979(11) 0.8093(2) 0.0500(19) Uani 1 1 d . . .
O243 O 0.94229(13) 0.26386(12) 0.9056(2) 0.080(2) Uani 1 1 d . . .
C244 C 1.01763(17) 0.29041(13) 0.7207(3) 0.048(2) Uani 1 1 d . . .
N244 N 0.97948(15) 0.31135(12) 0.7410(3) 0.060(2) Uani 1 1 d . . .
O244 O 0.96445(16) 0.27681(13) 0.9680(2) 0.095(2) Uani 1 1 d . . .
C245 C 0.9642(2) 0.30949(15) 0.7760(3) 0.062(3) Uani 1 1 d . . .
H245 H 0.9499 0.3179 0.7799 0.075 Uiso 1 1 calc R . .
N245 N 0.97016(15) 0.29404(11) 0.8085(3) 0.058(2) Uani 1 1 d . . .
O245 O 1.0189(3) 0.3121(2) 0.9296(5) 0.199(7) Uani 1 1 d D . .
C246 C 0.9554(2) 0.29041(17) 0.8529(3) 0.069(3) Uani 1 1 d . . .
H246 H 0.9378 0.2876 0.8426 0.083 Uiso 1 1 calc R . .
C247 C 0.96423(19) 0.27229(18) 0.8821(3) 0.071(3) Uani 1 1 d . . .
H247 H 0.9743 0.2623 0.8630 0.085 Uiso 1 1 calc R . .
C248 C 0.9785(2) 0.28231(18) 0.9248(4) 0.083(3) Uani 1 1 d . . .
H248 H 0.9962 0.2773 0.9267 0.100 Uiso 1 1 calc R . .
C249 C 0.9491(2) 0.2597(2) 0.9561(4) 0.087(4) Uani 1 1 d . . .
C250 C 0.9633(3) 0.2406(2) 0.9621(5) 0.113(4) Uiso 1 1 d . . .
H25A H 0.9672 0.2385 0.9966 0.169 Uiso 1 1 calc R . .
H25B H 0.9789 0.2413 0.9432 0.169 Uiso 1 1 calc R . .
H25C H 0.9531 0.2292 0.9503 0.169 Uiso 1 1 calc R . .
C251 C 0.9258(3) 0.2621(2) 0.9885(6) 0.122(5) Uiso 1 1 d . . .
H25D H 0.9304 0.2595 1.0226 0.183 Uiso 1 1 calc R . .
H25E H 0.9130 0.2524 0.9782 0.183 Uiso 1 1 calc R . .
H25F H 0.9193 0.2758 0.9854 0.183 Uiso 1 1 calc R . .
C252 C 0.9778(3) 0.3055(2) 0.9147(5) 0.100(4) Uiso 1 1 d . . .
H252 H 0.9739 0.3124 0.9462 0.120 Uiso 1 1 calc R . .
C253 C 0.9998(3) 0.3150(2) 0.8944(5) 0.116(5) Uiso 1 1 d D . .
H25G H 1.0044 0.3087 0.8630 0.139 Uiso 1 1 calc R . .
H25H H 0.9967 0.3296 0.8889 0.139 Uiso 1 1 calc R . .
Si13 Si 1.0421(2) 0.32828(17) 0.9392(4) 0.255(4) Uiso 1 1 d DU . .
C254 C 1.0580(6) 0.3173(5) 0.9939(9) 0.288(15) Uiso 1 1 d DU . .
H25I H 1.0677 0.3053 0.9842 0.432 Uiso 1 1 calc R . .
H25J H 1.0454 0.3135 1.0182 0.432 Uiso 1 1 calc R . .
H25K H 1.0694 0.3274 1.0080 0.432 Uiso 1 1 calc R . .
C255 C 1.0270(6) 0.3529(4) 0.9547(13) 0.327(18) Uiso 1 1 d DU . .
H25L H 1.0195 0.3587 0.9253 0.490 Uiso 1 1 calc R . .
H25M H 1.0397 0.3622 0.9679 0.490 Uiso 1 1 calc R . .
H25N H 1.0139 0.3506 0.9792 0.490 Uiso 1 1 calc R . .
C256 C 1.0610(4) 0.3285(4) 0.8829(8) 0.274(13) Uiso 1 1 d DU . .
C257 C 1.0475(6) 0.3377(5) 0.8379(9) 0.305(16) Uiso 1 1 d DU . .
H25O H 1.0388 0.3501 0.8476 0.458 Uiso 1 1 calc R . .
H25P H 1.0353 0.3280 0.8252 0.458 Uiso 1 1 calc R . .
H25Q H 1.0599 0.3408 0.8126 0.458 Uiso 1 1 calc R . .
C258 C 1.0663(7) 0.3056(4) 0.8656(12) 0.35(2) Uiso 1 1 d DU . .
H25R H 1.0503 0.2984 0.8617 0.524 Uiso 1 1 calc R . .
H25S H 1.0766 0.2987 0.8902 0.524 Uiso 1 1 calc R . .
H25T H 1.0753 0.3057 0.8344 0.524 Uiso 1 1 calc R . .
C259 C 1.0865(5) 0.3381(6) 0.8873(13) 0.40(2) Uiso 1 1 d DU . .
H25U H 1.0845 0.3525 0.8952 0.606 Uiso 1 1 calc R . .
H25V H 1.0955 0.3368 0.8562 0.606 Uiso 1 1 calc R . .
H25W H 1.0961 0.3314 0.9132 0.606 Uiso 1 1 calc R . .
C261 C 1.12085(17) 0.23693(15) 0.6172(4) 0.060(3) Uani 1 1 d . . .
N261 N 1.10173(13) 0.25115(11) 0.6247(3) 0.0521(19) Uani 1 1 d . . .
H261 H 1.0995 0.2604 0.6021 0.062 Uiso 1 1 calc R . .
O261 O 1.06811(11) 0.26395(9) 0.6674(2) 0.0552(16) Uani 1 1 d . . .
C262 C 1.11301(17) 0.22298(15) 0.6905(4) 0.059(3) Uani 1 1 d . . .
N262 N 1.13430(14) 0.23863(13) 0.5757(3) 0.062(2) Uani 1 1 d . . .
H26A H 1.1471 0.2305 0.5705 0.074 Uiso 1 1 calc R . .
H26B H 1.1303 0.2478 0.5539 0.074 Uiso 1 1 calc R . .
O262 O 1.1533(3) 0.2023(2) 0.7699(3) 0.165(6) Uani 1 1 d . H .
C263 C 1.09251(17) 0.23601(15) 0.7008(3) 0.054(3) Uani 1 1 d . . .
N263 N 1.12697(13) 0.22299(11) 0.6502(3) 0.0528(19) Uani 1 1 d . . .
O263 O 1.14715(14) 0.16396(11) 0.7042(4) 0.099(3) Uani 1 1 d . . .
C264 C 1.08578(19) 0.25171(15) 0.6659(3) 0.059(3) Uani 1 1 d . . .
N264 N 1.08178(13) 0.23184(12) 0.7441(3) 0.058(2) Uani 1 1 d . . .
O264 O 1.18682(15) 0.17529(13) 0.7049(4) 0.107(3) Uani 1 1 d . . .
C265 C 1.0949(2) 0.21599(17) 0.7584(4) 0.078(3) Uani 1 1 d . . .
H265 H 1.0913 0.2090 0.7879 0.094 Uiso 1 1 calc R . .
N265 N 1.11367(15) 0.21041(12) 0.7290(3) 0.062(2) Uani 1 1 d . . .
O265 O 1.1832(3) 0.2373(2) 0.7698(6) 0.218(7) Uani 1 1 d D . .
C266 C 1.1314(3) 0.1941(2) 0.7415(5) 0.102(4) Uani 1 1 d . . .
H266 H 1.1227 0.1833 0.7605 0.122 Uiso 1 1 calc R . .
C267 C 1.14472(18) 0.18501(14) 0.6971(4) 0.064(3) Uani 1 1 d . . .
H267 H 1.1362 0.1884 0.6657 0.077 Uiso 1 1 calc R . .
C268 C 1.1717(2) 0.19359(17) 0.7000(4) 0.075(3) Uani 1 1 d . H .
H268 H 1.1760 0.2008 0.6691 0.090 Uiso 1 1 calc R . .
C269 C 1.1717(2) 0.15796(17) 0.6907(5) 0.084(4) Uani 1 1 d . . .
C270 C 1.1736(3) 0.1531(2) 0.6395(6) 0.118(5) Uani 1 1 d . . .
H27A H 1.1627 0.1415 0.6321 0.177 Uiso 1 1 calc R . .
H27B H 1.1910 0.1497 0.6316 0.177 Uiso 1 1 calc R . .
H27C H 1.1683 0.1648 0.6200 0.177 Uiso 1 1 calc R . .
C271 C 1.1800(3) 0.1409(3) 0.7267(6) 0.140(6) Uiso 1 1 d . . .
H27D H 1.1781 0.1457 0.7603 0.209 Uiso 1 1 calc R . .
H27E H 1.1977 0.1375 0.7206 0.209 Uiso 1 1 calc R . .
H27F H 1.1696 0.1289 0.7216 0.209 Uiso 1 1 calc R . .
C272 C 1.1752(3) 0.2058(3) 0.7388(6) 0.127(5) Uiso 1 1 d . . .
H272 H 1.1903 0.2009 0.7568 0.153 Uiso 1 1 calc R H .
C273 C 1.1784(4) 0.2272(3) 0.7300(8) 0.169(7) Uiso 1 1 d . H .
H27G H 1.1923 0.2292 0.7065 0.203 Uiso 1 1 calc R . .
H27H H 1.1629 0.2327 0.7150 0.203 Uiso 1 1 calc R . .
Si14 Si 1.2080(4) 0.2509(3) 0.7722(9) 0.241(10) Uiso 0.40 1 d PDU H 1
C274 C 1.2054(12) 0.2684(8) 0.7208(18) 0.23(3) Uiso 0.40 1 d PD H 1
H27I H 1.1881 0.2734 0.7186 0.338 Uiso 0.40 1 calc PR H 1
H27J H 1.2098 0.2613 0.6905 0.338 Uiso 0.40 1 calc PR H 1
H27K H 1.2168 0.2798 0.7257 0.338 Uiso 0.40 1 calc PR H 1
C275 C 1.2053(13) 0.2658(10) 0.8284(18) 0.28(3) Uiso 0.40 1 d PDU H 1
H27L H 1.1881 0.2710 0.8314 0.414 Uiso 0.40 1 calc PR H 1
H27M H 1.2171 0.2772 0.8273 0.414 Uiso 0.40 1 calc PR H 1
H27N H 1.2092 0.2572 0.8566 0.414 Uiso 0.40 1 calc PR H 1
C276 C 1.2363(5) 0.2399(5) 0.7805(13) 0.170(19) Uiso 0.40 1 d PD H 1
C277 C 1.2367(11) 0.2244(9) 0.8275(15) 0.30(3) Uiso 0.40 1 d PDU H 1
H27O H 1.2336 0.2321 0.8575 0.453 Uiso 0.40 1 calc PR H 1
H27P H 1.2531 0.2178 0.8295 0.453 Uiso 0.40 1 calc PR H 1
H27Q H 1.2236 0.2142 0.8235 0.453 Uiso 0.40 1 calc PR H 1
C278 C 1.2477(6) 0.2256(5) 0.7417(12) 0.111(11) Uiso 0.40 1 d PD H 1
H27R H 1.2373 0.2134 0.7388 0.166 Uiso 0.40 1 calc PR H 1
H27S H 1.2648 0.2217 0.7515 0.166 Uiso 0.40 1 calc PR H 1
H27T H 1.2483 0.2325 0.7101 0.166 Uiso 0.40 1 calc PR H 1
C279 C 1.2579(7) 0.2551(8) 0.798(3) 0.35(4) Uiso 0.40 1 d PDU H 1
H27U H 1.2509 0.2651 0.8200 0.518 Uiso 0.40 1 calc PR H 1
H27V H 1.2649 0.2620 0.7689 0.518 Uiso 0.40 1 calc PR H 1
H27W H 1.2712 0.2475 0.8142 0.518 Uiso 0.40 1 calc PR H 1
Si4B Si 1.1786(2) 0.26418(18) 0.7731(4) 0.172(4) Uiso 0.60 1 d PD H 2
C27D C 1.1911(8) 0.2691(6) 0.8321(11) 0.211(17) Uiso 0.60 1 d PD H 2
H27$ H 1.1831 0.2601 0.8559 0.317 Uiso 0.60 1 calc PR H 2
H27 H 1.1878 0.2832 0.8411 0.317 Uiso 0.60 1 calc PR H 2
H277 H 1.2092 0.2666 0.8320 0.317 Uiso 0.60 1 calc PR H 2
C27E C 1.1848(14) 0.2732(7) 0.7184(14) 0.37(4) Uiso 0.60 1 d PD H 2
H27$ H 1.1738 0.2667 0.6944 0.550 Uiso 0.60 1 calc PR H 2
H27 H 1.2023 0.2705 0.7101 0.550 Uiso 0.60 1 calc PR H 2
H277 H 1.1818 0.2878 0.7181 0.550 Uiso 0.60 1 calc PR H 2
C27F C 1.1490(6) 0.2771(5) 0.7693(12) 0.27(2) Uiso 0.60 1 d PD H 2
C27G C 1.1381(5) 0.2750(5) 0.7175(9) 0.157(11) Uiso 0.60 1 d PD H 2
H27$ H 1.1502 0.2802 0.6936 0.235 Uiso 0.60 1 calc PR H 2
H27 H 1.1224 0.2827 0.7151 0.235 Uiso 0.60 1 calc PR H 2
H277 H 1.1347 0.2607 0.7107 0.235 Uiso 0.60 1 calc PR H 2
C27H C 1.1533(7) 0.3001(4) 0.7803(14) 0.232(19) Uiso 0.60 1 d PD H 2
H27$ H 1.1668 0.3053 0.7596 0.348 Uiso 0.60 1 calc PR H 2
H27 H 1.1579 0.3018 0.8147 0.348 Uiso 0.60 1 calc PR H 2
H277 H 1.1378 0.3076 0.7736 0.348 Uiso 0.60 1 calc PR H 2
C27I C 1.1289(5) 0.2695(6) 0.8067(12) 0.24(2) Uiso 0.60 1 d PD H 2
H27$ H 1.1256 0.2551 0.8012 0.354 Uiso 0.60 1 calc PR H 2
H27 H 1.1133 0.2772 0.8022 0.354 Uiso 0.60 1 calc PR H 2
H277 H 1.1351 0.2715 0.8400 0.354 Uiso 0.60 1 calc PR H 2
C281 C 1.08659(17) 0.31800(15) 0.4621(3) 0.054(3) Uani 1 1 d . . .
N281 N 1.08097(14) 0.30909(12) 0.5080(3) 0.062(2) Uani 1 1 d . . .
H281 H 1.0704 0.3154 0.5274 0.074 Uiso 1 1 calc R . .
O281 O 1.08418(10) 0.28332(10) 0.5644(2) 0.0580(17) Uani 1 1 d . . .
C282 C 1.11371(15) 0.29274(15) 0.4479(3) 0.049(2) Uani 1 1 d . . .
N282 N 1.07446(15) 0.33502(12) 0.4526(3) 0.069(2) Uani 1 1 d . . .
H28A H 1.0778 0.3418 0.4258 0.083 Uiso 1 1 calc R . .
H28B H 1.0631 0.3396 0.4732 0.083 Uiso 1 1 calc R . .
O282 O 1.16831(13) 0.28535(13) 0.3801(3) 0.099(3) Uani 1 1 d . . .
C283 C 1.10904(16) 0.28282(12) 0.4912(3) 0.047(2) Uani 1 1 d . . .
N283 N 1.10334(14) 0.31066(12) 0.4336(3) 0.059(2) Uani 1 1 d . . .
O283 O 1.13462(17) 0.29417(12) 0.2949(3) 0.097(3) Uani 1 1 d . . .
C284 C 1.09146(15) 0.29061(15) 0.5242(4) 0.056(3) Uani 1 1 d . . .
N284 N 1.12267(14) 0.26547(13) 0.4949(3) 0.059(2) Uani 1 1 d . . .
O284 O 1.16366(16) 0.31884(13) 0.3000(3) 0.099(3) Uani 1 1 d . . .
C285 C 1.13418(19) 0.26435(18) 0.4533(4) 0.077(3) Uani 1 1 d . . .
H285 H 1.1445 0.2533 0.4440 0.092 Uiso 1 1 calc R . .
N285 N 1.12968(13) 0.28118(12) 0.4235(3) 0.058(2) Uani 1 1 d . . .
O285 O 1.1866(2) 0.33383(18) 0.4343(4) 0.146(4) Uani 1 1 d D . .
C286 C 1.14247(19) 0.28316(17) 0.3743(4) 0.072(3) Uani 1 1 d . . .
H286 H 1.1393 0.2705 0.3554 0.086 Uiso 1 1 calc R . .
C287 C 1.13291(19) 0.30086(17) 0.3442(4) 0.069(3) Uani 1 1 d . . .
H287 H 1.1160 0.3061 0.3540 0.083 Uiso 1 1 calc R . .
C288 C 1.1542(2) 0.31575(18) 0.3505(4) 0.076(3) Uani 1 1 d . . .
H288 H 1.1476 0.3288 0.3640 0.091 Uiso 1 1 calc R . .
C289 C 1.1462(3) 0.3103(2) 0.2670(4) 0.096(4) Uani 1 1 d . . .
C290 C 1.1275(3) 0.3261(3) 0.2518(6) 0.127(5) Uiso 1 1 d . . .
H29A H 1.1155 0.3202 0.2288 0.190 Uiso 1 1 calc R . .
H29B H 1.1363 0.3373 0.2359 0.190 Uiso 1 1 calc R . .
H29C H 1.1186 0.3311 0.2806 0.190 Uiso 1 1 calc R . .
C291 C 1.1635(3) 0.3007(3) 0.2284(7) 0.145(6) Uiso 1 1 d . . .
H29D H 1.1533 0.2941 0.2033 0.218 Uiso 1 1 calc R . .
H29E H 1.1744 0.2907 0.2441 0.218 Uiso 1 1 calc R . .
H29F H 1.1738 0.3113 0.2132 0.218 Uiso 1 1 calc R . .
C292 C 1.1735(2) 0.30770(19) 0.3823(5) 0.088(4) Uiso 1 1 d . . .
H292 H 1.1901 0.3102 0.3665 0.106 Uiso 1 1 calc R . .
C293 C 1.1748(3) 0.3153(2) 0.4324(5) 0.116(5) Uiso 1 1 d . . .
H29G H 1.1576 0.3166 0.4458 0.139 Uiso 1 1 calc R . .
H29H H 1.1841 0.3055 0.4529 0.139 Uiso 1 1 calc R . .
Si15 Si 1.20040(14) 0.34339(13) 0.4810(3) 0.200(3) Uani 1 1 d D . .
C294 C 1.2216(5) 0.3255(4) 0.5134(10) 0.243(12) Uiso 1 1 d D . .
H29I H 1.2117 0.3143 0.5267 0.364 Uiso 1 1 calc R . .
H29J H 1.2302 0.3326 0.5400 0.364 Uiso 1 1 calc R . .
H29K H 1.2341 0.3202 0.4904 0.364 Uiso 1 1 calc R . .
C295 C 1.1747(5) 0.3519(5) 0.5212(10) 0.281(15) Uiso 1 1 d D . .
H29L H 1.1645 0.3402 0.5309 0.421 Uiso 1 1 calc R . .
H29M H 1.1642 0.3616 0.5037 0.421 Uiso 1 1 calc R . .
H29N H 1.1818 0.3583 0.5503 0.421 Uiso 1 1 calc R . .
C296 C 1.2206(5) 0.3614(4) 0.4630(11) 0.38(2) Uiso 1 1 d D . .
C297 C 1.2057(4) 0.3775(3) 0.4322(7) 0.183(8) Uiso 1 1 d D . .
H29O H 1.1957 0.3705 0.4072 0.274 Uiso 1 1 calc R . .
H29P H 1.2175 0.3867 0.4164 0.274 Uiso 1 1 calc R . .
H29Q H 1.1945 0.3851 0.4537 0.274 Uiso 1 1 calc R . .
C298 C 1.2354(5) 0.3717(4) 0.5073(9) 0.257(13) Uiso 1 1 d D . .
H29R H 1.2233 0.3767 0.5314 0.386 Uiso 1 1 calc R . .
H29S H 1.2455 0.3830 0.4950 0.386 Uiso 1 1 calc R . .
H29T H 1.2464 0.3617 0.5226 0.386 Uiso 1 1 calc R . .
C299 C 1.2424(4) 0.3528(4) 0.4274(9) 0.236(12) Uiso 1 1 d D . .
H29U H 1.2348 0.3454 0.4002 0.354 Uiso 1 1 calc R . .
H29V H 1.2533 0.3436 0.4459 0.354 Uiso 1 1 calc R . .
H29W H 1.2524 0.3641 0.4147 0.354 Uiso 1 1 calc R . .
C301 C 0.99246(17) 0.34667(14) 0.6308(3) 0.053(2) Uani 1 1 d . . .
N301 N 1.01144(14) 0.33235(11) 0.6234(3) 0.052(2) Uani 1 1 d . . .
H301 H 1.0135 0.3228 0.6454 0.063 Uiso 1 1 calc R . .
O301 O 1.04269(11) 0.31840(9) 0.5782(2) 0.0573(16) Uani 1 1 d . . .
C302 C 1.00205(18) 0.36182(14) 0.5607(3) 0.054(3) Uani 1 1 d . . .
N302 N 0.97899(17) 0.34475(12) 0.6711(3) 0.068(2) Uani 1 1 d . . .
H30D H 0.9668 0.3534 0.6773 0.082 Uiso 1 1 calc R . .
H30E H 0.9822 0.3349 0.6916 0.082 Uiso 1 1 calc R . .
O302 O 0.9983(2) 0.40853(14) 0.5019(5) 0.138(4) Uani 1 1 d . . .
C303 C 1.02177(18) 0.34824(14) 0.5503(4) 0.058(3) Uani 1 1 d . . .
N303 N 0.98741(13) 0.36162(11) 0.6002(3) 0.0508(19) Uani 1 1 d . . .
O303 O 0.94426(17) 0.40560(12) 0.5264(3) 0.103(3) Uani 1 1 d . . .
C304 C 1.02694(17) 0.33257(14) 0.5835(3) 0.054(2) Uani 1 1 d . . .
N304 N 1.03269(15) 0.35315(12) 0.5054(3) 0.065(2) Uani 1 1 d . . .
O304 O 0.9573(2) 0.42825(15) 0.5820(5) 0.148(4) Uani 1 1 d . . .
C305 C 1.0197(2) 0.36893(15) 0.4915(4) 0.068(3) Uani 1 1 d . . .
H305 H 1.0229 0.3759 0.4619 0.081 Uiso 1 1 calc R . .
N305 N 1.00125(16) 0.37446(12) 0.5231(3) 0.070(2) Uani 1 1 d . . .
O305 O 1.0356(5) 0.4071(3) 0.5866(10) 0.355(17) Uani 1 1 d D . .
C306 C 0.9853(3) 0.39213(17) 0.5110(4) 0.087(4) Uani 1 1 d . . .
H306 H 0.9764 0.3886 0.4800 0.104 Uiso 1 1 calc R . .
C307 C 0.9647(2) 0.39643(17) 0.5490(4) 0.087(4) Uani 1 1 d . . .
H307 H 0.9600 0.3842 0.5682 0.105 Uiso 1 1 calc R . .
C308 C 0.9768(3) 0.4127(2) 0.5799(6) 0.121(5) Uani 1 1 d . . .
H308 H 0.9826 0.4079 0.6126 0.145 Uiso 1 1 calc R . .
C309 C 0.9337(3) 0.4204(2) 0.5567(6) 0.121(6) Uani 1 1 d . . .
C310 C 0.9181(4) 0.4125(3) 0.5952(7) 0.159(7) Uiso 1 1 d . . .
H31D H 0.9117 0.4236 0.6152 0.239 Uiso 1 1 calc R . .
H31E H 0.9280 0.4033 0.6157 0.239 Uiso 1 1 calc R . .
H31F H 0.9039 0.4050 0.5809 0.239 Uiso 1 1 calc R . .
C311 C 0.9229(3) 0.4366(3) 0.5240(7) 0.146(6) Uiso 1 1 d . . .
H31G H 0.9351 0.4400 0.4985 0.218 Uiso 1 1 calc R . .
H31H H 0.9192 0.4487 0.5433 0.218 Uiso 1 1 calc R . .
H31I H 0.9075 0.4316 0.5088 0.218 Uiso 1 1 calc R . .
C312 C 0.9986(4) 0.4198(3) 0.5447(7) 0.152(7) Uiso 1 1 d D . .
H312 H 0.9933 0.4336 0.5341 0.182 Uiso 1 1 calc R . .
C313 C 1.0265(5) 0.4223(5) 0.5572(12) 0.271(15) Uiso 1 1 d D . .
H31J H 1.0363 0.4225 0.5265 0.326 Uiso 1 1 calc R . .
H31K H 1.0290 0.4354 0.5737 0.326 Uiso 1 1 calc R . .
Si16 Si 1.0593(2) 0.4066(3) 0.6281(6) 0.409(13) Uani 1 1 d D . .
C314 C 1.0431(6) 0.3854(4) 0.6766(11) 0.306(18) Uiso 1 1 d D . .
H31L H 1.0274 0.3909 0.6895 0.459 Uiso 1 1 calc R . .
H31M H 1.0548 0.3828 0.7035 0.459 Uiso 1 1 calc R . .
H31N H 1.0397 0.3728 0.6591 0.459 Uiso 1 1 calc R . .
C315 C 1.0620(6) 0.4286(4) 0.6597(12) 0.304(18) Uiso 1 1 d D . .
H31O H 1.0453 0.4335 0.6687 0.456 Uiso 1 1 calc R . .
H31P H 1.0704 0.4387 0.6392 0.456 Uiso 1 1 calc R . .
H31Q H 1.0720 0.4263 0.6892 0.456 Uiso 1 1 calc R . .
C316 C 1.0857(5) 0.3921(5) 0.6113(12) 0.58(5) Uiso 1 1 d D . .
C317 C 1.1028(7) 0.3875(6) 0.6591(14) 0.45(3) Uiso 1 1 d D . .
H31R H 1.0940 0.3780 0.6805 0.677 Uiso 1 1 calc R . .
H31S H 1.1058 0.4002 0.6768 0.677 Uiso 1 1 calc R . .
H31T H 1.1189 0.3817 0.6489 0.677 Uiso 1 1 calc R . .
C318 C 1.0778(5) 0.3705(4) 0.5925(11) 0.258(13) Uiso 1 1 d D . .
H31U H 1.0640 0.3718 0.5690 0.387 Uiso 1 1 calc R . .
H31V H 1.0723 0.3622 0.6201 0.387 Uiso 1 1 calc R . .
H31W H 1.0922 0.3640 0.5766 0.387 Uiso 1 1 calc R . .
C319 C 1.1033(8) 0.4015(6) 0.5739(17) 0.60(5) Uiso 1 1 d D . .
H31$ H 1.0943 0.4036 0.5431 0.904 Uiso 1 1 calc R . .
H31 H 1.1177 0.3925 0.5685 0.904 Uiso 1 1 calc R . .
H317 H 1.1093 0.4146 0.5861 0.904 Uiso 1 1 calc R . .
Ba3 Ba 1.231832(13) 0.457838(11) 0.91515(3) 0.0753(2) Uani 1 1 d . . .
O34A O 1.26022(11) 0.49270(9) 0.9835(2) 0.0585(17) Uani 1 1 d . . .
C401 C 1.14082(17) 0.48310(16) 0.8733(4) 0.067(3) Uani 1 1 d . . .
N401 N 1.16035(14) 0.47010(11) 0.8811(3) 0.062(2) Uani 1 1 d . . .
H401 H 1.1723 0.4698 0.8590 0.075 Uiso 1 1 calc R . .
O401 O 1.18158(11) 0.44616(10) 0.9264(3) 0.0671(19) Uani 1 1 d . . .
C402 C 1.12359(19) 0.47365(17) 0.9433(5) 0.082(3) Uani 1 1 d . . .
N402 N 1.14156(16) 0.49484(13) 0.8334(3) 0.076(3) Uani 1 1 d . . .
H40A H 1.1295 0.5037 0.8280 0.092 Uiso 1 1 calc R . .
H40B H 1.1541 0.4937 0.8125 0.092 Uiso 1 1 calc R . .
O402 O 1.0660(3) 0.4710(2) 1.0026(5) 0.212(6) Uiso 1 1 d D . .
C403 C 1.14238(17) 0.45929(15) 0.9534(4) 0.062(3) Uani 1 1 d . . .
N403 N 1.12220(14) 0.48515(14) 0.9033(4) 0.080(3) Uani 1 1 d . . .
O403 O 1.06291(13) 0.51412(14) 0.9821(3) 0.101(3) Uani 1 1 d . . .
C404 C 1.16300(18) 0.45715(15) 0.9213(4) 0.060(3) Uani 1 1 d . . .
N404 N 1.13815(16) 0.44957(15) 0.9980(4) 0.090(3) Uani 1 1 d . . .
O404 O 1.03628(17) 0.50162(17) 0.9260(4) 0.123(3) Uani 1 1 d . . .
C405 C 1.1178(2) 0.45814(19) 1.0136(6) 0.108(5) Uani 1 1 d . . .
H405 H 1.1103 0.4547 1.0439 0.130 Uiso 1 1 calc R . .
N405 N 1.10783(16) 0.47269(16) 0.9830(4) 0.101(3) Uani 1 1 d . . .
O405 O 1.0633(5) 0.4476(3) 0.8891(7) 0.313(12) Uiso 1 1 d D . .
C406 C 1.08522(19) 0.4856(2) 0.9962(6) 0.154(8) Uani 1 1 d D . .
H406 H 1.0882 0.4936 1.0267 0.185 Uiso 1 1 calc R . .
C407 C 1.0768(2) 0.49920(16) 0.9540(5) 0.109(5) Uani 1 1 d D . .
H407 H 1.0908 0.5049 0.9341 0.130 Uiso 1 1 calc R . .
C408 C 1.0581(2) 0.4855(3) 0.9247(6) 0.32(2) Uani 1 1 d D . .
H408 H 1.0641 0.4826 0.8908 0.381 Uiso 1 1 calc R . .
C409 C 1.04238(18) 0.5190(2) 0.9518(5) 0.090(4) Uani 1 1 d . . .
C410 C 1.0506(4) 0.5350(3) 0.9193(7) 0.162(7) Uiso 1 1 d . . .
H41A H 1.0546 0.5471 0.9384 0.243 Uiso 1 1 calc R . .
H41B H 1.0373 0.5381 0.8959 0.243 Uiso 1 1 calc R . .
H41C H 1.0657 0.5305 0.9016 0.243 Uiso 1 1 calc R . .
C411 C 1.0206(3) 0.5243(2) 0.9830(5) 0.107(4) Uiso 1 1 d . . .
H41D H 1.0244 0.5366 1.0015 0.161 Uiso 1 1 calc R . .
H41E H 1.0172 0.5131 1.0058 0.161 Uiso 1 1 calc R . .
H41F H 1.0058 0.5265 0.9625 0.161 Uiso 1 1 calc R . .
C412 C 1.0580(2) 0.46572(17) 0.9586(5) 0.101(4) Uiso 1 1 d D . .
H412 H 1.0397 0.4633 0.9640 0.121 Uiso 1 1 calc R . .
C413 C 1.0664(7) 0.4470(4) 0.9380(8) 0.283(16) Uiso 1 1 d D . .
H41G H 1.0843 0.4449 0.9459 0.340 Uiso 1 1 calc R . .
H41H H 1.0566 0.4357 0.9519 0.340 Uiso 1 1 calc R . .
Si17 Si 1.0634(4) 0.4250(3) 0.8546(8) 0.495(14) Uiso 1 1 d D . .
C414 C 1.0448(12) 0.4090(8) 0.901(2) 1.12(16) Uiso 1 1 d D . .
H41I H 1.0275 0.4141 0.9029 1.685 Uiso 1 1 calc R . .
H41J H 1.0528 0.4100 0.9331 1.685 Uiso 1 1 calc R . .
H41K H 1.0447 0.3949 0.8903 1.685 Uiso 1 1 calc R . .
C415 C 1.0433(7) 0.4312(7) 0.8007(13) 0.39(3) Uiso 1 1 d D . .
H41L H 1.0261 0.4338 0.8117 0.589 Uiso 1 1 calc R . .
H41M H 1.0434 0.4198 0.7779 0.589 Uiso 1 1 calc R . .
H41N H 1.0499 0.4433 0.7844 0.589 Uiso 1 1 calc R . .
C416 C 1.0935(5) 0.4187(4) 0.8462(10) 0.269(15) Uiso 1 1 d D . .
C417 C 1.1122(5) 0.4353(4) 0.8231(9) 0.228(11) Uiso 1 1 d D . .
H41O H 1.1103 0.4481 0.8407 0.341 Uiso 1 1 calc R . .
H41P H 1.1080 0.4373 0.7886 0.341 Uiso 1 1 calc R . .
H41Q H 1.1295 0.4305 0.8259 0.341 Uiso 1 1 calc R . .
C418 C 1.0993(8) 0.3999(5) 0.8098(15) 0.47(4) Uiso 1 1 d D . .
H41R H 1.0900 0.3879 0.8208 0.710 Uiso 1 1 calc R . .
H41S H 1.1173 0.3970 0.8100 0.710 Uiso 1 1 calc R . .
H41T H 1.0940 0.4034 0.7766 0.710 Uiso 1 1 calc R . .
C419 C 1.1084(7) 0.4111(6) 0.8952(12) 0.40(3) Uiso 1 1 d D . .
H41U H 1.1061 0.4211 0.9213 0.602 Uiso 1 1 calc R . .
H41V H 1.1263 0.4097 0.8879 0.602 Uiso 1 1 calc R . .
H41W H 1.1017 0.3980 0.9057 0.602 Uiso 1 1 calc R . .
C421 C 1.1857(2) 0.40863(15) 1.0364(4) 0.067(3) Uani 1 1 d . . .
N421 N 1.19733(13) 0.41617(11) 0.9947(3) 0.0500(19) Uani 1 1 d . . .
H421 H 1.1892 0.4251 0.9768 0.060 Uiso 1 1 calc R . .
O421 O 1.23077(11) 0.41800(9) 0.9420(2) 0.0566(16) Uani 1 1 d . . .
C422 C 1.21908(17) 0.38946(14) 1.0503(4) 0.056(3) Uani 1 1 d . . .
N422 N 1.16297(13) 0.41641(13) 1.0458(3) 0.065(2) Uani 1 1 d . . .
H42C H 1.1546 0.4125 1.0718 0.078 Uiso 1 1 calc R . .
H42D H 1.1564 0.4254 1.0259 0.078 Uiso 1 1 calc R . .
O422 O 1.2265(2) 0.34413(12) 1.1087(4) 0.120(3) Uani 1 1 d . J .
C423 C 1.23189(15) 0.39602(14) 1.0108(3) 0.046(2) Uani 1 1 d . . .
N423 N 1.19601(14) 0.39507(11) 1.0657(3) 0.054(2) Uani 1 1 d . . .
O423 O 1.21812(16) 0.37000(13) 1.2015(3) 0.098(3) Uani 1 1 d . . .
C424 C 1.22146(17) 0.41016(13) 0.9801(3) 0.051(2) Uani 1 1 d . . .
N424 N 1.25548(15) 0.38652(12) 1.0086(3) 0.061(2) Uani 1 1 d . . .
O424 O 1.1870(2) 0.34648(18) 1.1954(3) 0.140(4) Uani 1 1 d . . .
C425 C 1.2558(2) 0.37543(17) 1.0471(4) 0.073(3) Uani 1 1 d . . .
H425 H 1.2698 0.3673 1.0558 0.088 Uiso 1 1 calc R . .
N425 N 1.23479(15) 0.37607(13) 1.0742(3) 0.064(2) Uani 1 1 d . . .
C426 C 1.2304(2) 0.3637(2) 1.1201(4) 0.084(4) Uani 1 1 d . . .
H426 H 1.2464 0.3642 1.1391 0.101 Uiso 1 1 calc R . .
C427 C 1.2104(2) 0.37075(16) 1.1532(4) 0.069(3) Uani 1 1 d . . .
H427 H 1.2044 0.3846 1.1441 0.083 Uiso 1 1 calc R . .
C428 C 1.1896(2) 0.3550(2) 1.1467(5) 0.102(5) Uani 1 1 d . J .
H428 H 1.1736 0.3610 1.1342 0.122 Uiso 1 1 calc R . .
C429 C 1.2008(2) 0.3567(2) 1.2275(4) 0.090(4) Uani 1 1 d . . .
C430 C 1.1853(4) 0.3699(3) 1.2613(8) 0.184(9) Uani 1 1 d . . .
H43A H 1.1964 0.3769 1.2842 0.276 Uiso 1 1 calc R . .
H43B H 1.1735 0.3614 1.2795 0.276 Uiso 1 1 calc R . .
H43C H 1.1760 0.3798 1.2420 0.276 Uiso 1 1 calc R . .
C431 C 1.2152(4) 0.3421(3) 1.2633(7) 0.151(6) Uiso 1 1 d . . .
H43D H 1.2249 0.3500 1.2868 0.227 Uiso 1 1 calc R . .
H43E H 1.2266 0.3334 1.2445 0.227 Uiso 1 1 calc R . .
H43F H 1.2031 0.3336 1.2808 0.227 Uiso 1 1 calc R . .
C432 C 1.2004(3) 0.3392(2) 1.1123(5) 0.099(4) Uiso 1 1 d D . .
H432 H 1.1981 0.3253 1.1257 0.119 Uiso 1 1 calc R I 1
C433 C 1.1880(4) 0.3413(3) 1.0638(7) 0.19(2) Uiso 0.44 1 d PD J 1
H43G H 1.1825 0.3554 1.0579 0.224 Uiso 0.44 1 calc PR J 1
H43H H 1.1993 0.3371 1.0371 0.224 Uiso 0.44 1 calc PR J 1
O425 O 1.1677(4) 0.3285(3) 1.0674(7) 0.112(6) Uiso 0.44 1 d PD J 1
Si18 Si 1.1516(4) 0.3082(3) 1.0492(8) 0.228(8) Uiso 0.44 1 d PDU J 1
C434 C 1.1195(4) 0.3081(5) 1.0728(12) 0.127(12) Uiso 0.44 1 d PD J 1
H43I H 1.1197 0.3053 1.1080 0.191 Uiso 0.44 1 calc PR J 1
H43J H 1.1097 0.2975 1.0562 0.191 Uiso 0.44 1 calc PR J 1
H43K H 1.1117 0.3213 1.0670 0.191 Uiso 0.44 1 calc PR J 1
C435 C 1.1522(9) 0.3063(8) 0.9833(10) 0.27(3) Uiso 0.44 1 d PD J 1
H43L H 1.1461 0.3190 0.9691 0.405 Uiso 0.44 1 calc PR J 1
H43M H 1.1414 0.2952 0.9728 0.405 Uiso 0.44 1 calc PR J 1
H43N H 1.1695 0.3038 0.9724 0.405 Uiso 0.44 1 calc PR J 1
C436 C 1.1654(6) 0.2861(4) 1.0835(11) 0.131(7) Uiso 0.44 1 d PD J 1
C437 C 1.1912(11) 0.2912(9) 1.103(3) 0.70(11) Uiso 0.44 1 d PDU J 1
H43O H 1.1918 0.3055 1.1119 1.049 Uiso 0.44 1 calc PR J 1
H43P H 1.2039 0.2883 1.0781 1.049 Uiso 0.44 1 calc PR J 1
H43Q H 1.1946 0.2829 1.1321 1.049 Uiso 0.44 1 calc PR J 1
C438 C 1.1664(11) 0.2676(5) 1.0502(18) 0.22(2) Uiso 0.44 1 d PD J 1
H43R H 1.1494 0.2625 1.0449 0.332 Uiso 0.44 1 calc PR J 1
H43S H 1.1766 0.2570 1.0656 0.332 Uiso 0.44 1 calc PR J 1
H43T H 1.1739 0.2714 1.0189 0.332 Uiso 0.44 1 calc PR J 1
C439 C 1.1474(15) 0.2802(10) 1.126(2) 0.56(9) Uiso 0.44 1 d PDU J 1
H43U H 1.1311 0.2868 1.1211 0.838 Uiso 0.44 1 calc PR J 1
H43V H 1.1546 0.2845 1.1570 0.838 Uiso 0.44 1 calc PR J 1
H43W H 1.1450 0.2655 1.1261 0.838 Uiso 0.44 1 calc PR J 1
C43C C 1.1880(4) 0.3413(3) 1.0638(7) 0.186(12) Uiso 0.33 1 d PD J 2
H43$ H 1.1707 0.3451 1.0731 0.224 Uiso 0.33 1 calc PR J 2
H43 H 1.1955 0.3539 1.0511 0.224 Uiso 0.33 1 calc PR J 2
O42E O 1.1845(6) 0.3318(5) 1.0269(9) 0.26(4) Uiso 0.33 1 d PD J 2
Si1H Si 1.1811(5) 0.3300(4) 0.9663(8) 0.228(7) Uiso 0.33 1 d PDU J 2
C43D C 1.2057(11) 0.3101(8) 0.946(2) 0.34(5) Uiso 0.33 1 d PDU J 2
H43$ H 1.2026 0.2974 0.9637 0.514 Uiso 0.33 1 calc PR J 2
H43 H 1.2226 0.3150 0.9542 0.514 Uiso 0.33 1 calc PR J 2
H437 H 1.2044 0.3078 0.9111 0.514 Uiso 0.33 1 calc PR J 2
C43E C 1.1460(6) 0.3254(9) 0.9629(18) 0.16(2) Uiso 0.33 1 d PDU J 2
H43$ H 1.1415 0.3141 0.9845 0.240 Uiso 0.33 1 calc PR J 2
H43 H 1.1413 0.3220 0.9293 0.240 Uiso 0.33 1 calc PR J 2
H437 H 1.1371 0.3376 0.9732 0.240 Uiso 0.33 1 calc PR J 2
C43F C 1.1889(7) 0.3520(5) 0.9315(13) 0.35(5) Uiso 0.33 1 d PDU J 2
C43G C 1.2174(6) 0.3577(6) 0.9316(17) 0.143(18) Uiso 0.33 1 d PD J 2
H43$ H 1.2228 0.3607 0.9650 0.215 Uiso 0.33 1 calc PR J 2
H43 H 1.2201 0.3696 0.9110 0.215 Uiso 0.33 1 calc PR J 2
H437 H 1.2272 0.3463 0.9189 0.215 Uiso 0.33 1 calc PR J 2
C43H C 1.1734(8) 0.3712(5) 0.9387(17) 0.136(17) Uiso 0.33 1 d PDU J 2
H43$ H 1.1566 0.3692 0.9248 0.205 Uiso 0.33 1 calc PR J 2
H43 H 1.1817 0.3825 0.9224 0.205 Uiso 0.33 1 calc PR J 2
H437 H 1.1719 0.3740 0.9737 0.205 Uiso 0.33 1 calc PR J 2
C43I C 1.1842(12) 0.3465(8) 0.8739(11) 0.31(4) Uiso 0.33 1 d PDU J 2
H43$ H 1.1815 0.3319 0.8705 0.465 Uiso 0.33 1 calc PR J 2
H43 H 1.1990 0.3505 0.8547 0.465 Uiso 0.33 1 calc PR J 2
H437 H 1.1694 0.3538 0.8619 0.465 Uiso 0.33 1 calc PR J 2
C43M C 1.1880(4) 0.3413(3) 1.0638(7) 0.186(12) Uiso 0.23 1 d P J 3
H43$ H 1.1707 0.3451 1.0731 0.224 Uiso 0.23 1 calc PR J 3
H43 H 1.1955 0.3539 1.0511 0.224 Uiso 0.23 1 calc PR J 3
O42O O 1.1845(6) 0.3318(5) 1.0269(9) 0.26(5) Uiso 0.23 1 d PD J 3
Si1R Si 1.1688(6) 0.3099(4) 1.0129(13) 0.228(7) Uiso 0.23 1 d PDU J 3
C43N C 1.1937(13) 0.2927(10) 0.990(3) 0.342(18) Uiso 0.23 1 d PD J 3
H43$ H 1.2063 0.2907 1.0156 0.514 Uiso 0.23 1 calc PR J 3
H43 H 1.2016 0.2987 0.9613 0.514 Uiso 0.23 1 calc PR J 3
H437 H 1.1862 0.2797 0.9813 0.514 Uiso 0.23 1 calc PR J 3
C43O C 1.1523(14) 0.3002(12) 1.066(2) 0.228(7) Uiso 0.23 1 d PD J 3
H43$ H 1.1394 0.3099 1.0763 0.341 Uiso 0.23 1 calc PR J 3
H43 H 1.1642 0.2982 1.0930 0.341 Uiso 0.23 1 calc PR J 3
H437 H 1.1443 0.2873 1.0581 0.341 Uiso 0.23 1 calc PR J 3
C43P C 1.1471(8) 0.3162(8) 0.9634(16) 0.27(2) Uiso 0.23 1 d PD J 3
C43Q C 1.1330(11) 0.3361(8) 0.972(2) 0.14(3) Uiso 0.23 1 d PD J 3
H43$ H 1.1262 0.3363 1.0054 0.217 Uiso 0.23 1 calc PR J 3
H43 H 1.1192 0.3373 0.9487 0.217 Uiso 0.23 1 calc PR J 3
H437 H 1.1445 0.3475 0.9678 0.217 Uiso 0.23 1 calc PR J 3
C43R C 1.1263(11) 0.2993(9) 0.959(3) 0.18(4) Uiso 0.23 1 d PD J 3
H43$ H 1.1343 0.2859 0.9578 0.273 Uiso 0.23 1 calc PR J 3
H43 H 1.1166 0.3014 0.9289 0.273 Uiso 0.23 1 calc PR J 3
H437 H 1.1150 0.3000 0.9871 0.273 Uiso 0.23 1 calc PR J 3
C43S C 1.1602(14) 0.3171(15) 0.9129(15) 0.35(8) Uiso 0.23 1 d PDU J 3
H43$ H 1.1709 0.3052 0.9089 0.526 Uiso 0.23 1 calc PR J 3
H43 H 1.1704 0.3294 0.9108 0.526 Uiso 0.23 1 calc PR J 3
H437 H 1.1474 0.3172 0.8871 0.526 Uiso 0.23 1 calc PR J 3
Si19 Si 1.28136(12) 0.35936(8) 0.7457(2) 0.146(2) Uani 1 1 d . . .
C441 C 1.29537(17) 0.39832(14) 0.8926(3) 0.053(2) Uani 1 1 d . . .
N441 N 1.27504(13) 0.41107(10) 0.8842(2) 0.0438(18) Uani 1 1 d . . .
H441 H 1.2627 0.4112 0.9056 0.053 Uiso 1 1 calc R . .
O441 O 1.25459(12) 0.43526(9) 0.8414(2) 0.0556(16) Uani 1 1 d . . .
C442 C 1.31340(17) 0.40931(13) 0.8247(3) 0.048(2) Uani 1 1 d . . .
N442 N 1.29440(14) 0.38698(11) 0.9329(3) 0.056(2) Uani 1 1 d . . .
H44A H 1.3068 0.3786 0.9397 0.067 Uiso 1 1 calc R . .
H44B H 1.2814 0.3878 0.9525 0.067 Uiso 1 1 calc R . .
O442 O 1.3560(2) 0.39198(17) 0.7348(3) 0.133(4) Uani 1 1 d . . .
C443 C 1.29386(18) 0.42250(14) 0.8130(3) 0.055(3) Uani 1 1 d . . .
N443 N 1.31495(14) 0.39710(11) 0.8628(3) 0.057(2) Uani 1 1 d . . .
O443 O 1.39120(14) 0.38827(11) 0.8170(4) 0.102(3) Uani 1 1 d . . .
C444 C 1.27337(16) 0.42340(13) 0.8447(3) 0.044(2) Uani 1 1 d . . .
N444 N 1.29839(17) 0.43322(14) 0.7701(3) 0.076(3) Uani 1 1 d . . .
O444 O 1.37866(15) 0.35583(10) 0.8106(3) 0.081(2) Uani 1 1 d . . .
C445 C 1.3203(2) 0.42625(18) 0.7586(4) 0.081(3) Uani 1 1 d . . .
H445 H 1.3289 0.4307 0.7301 0.097 Uiso 1 1 calc R . .
N445 N 1.33054(16) 0.41241(13) 0.7887(3) 0.069(2) Uiso 1 1 d . . .
O445 O 1.30915(18) 0.36918(15) 0.7478(3) 0.112(3) Uiso 1 1 d . . .
C446 C 1.3553(2) 0.4028(2) 0.7756(6) 0.107(5) Uani 1 1 d . . .
H446 H 1.3680 0.4139 0.7723 0.128 Uiso 1 1 calc R . .
C447 C 1.3644(2) 0.38858(15) 0.8169(4) 0.069(3) Uani 1 1 d . . .
H447 H 1.3570 0.3919 0.8495 0.083 Uiso 1 1 calc R . .
C448 C 1.3576(2) 0.36809(16) 0.7991(4) 0.070(3) Uani 1 1 d . . .
H448 H 1.3418 0.3629 0.8141 0.085 Uiso 1 1 calc R . .
C449 C 1.39869(19) 0.36860(17) 0.8272(4) 0.076(3) Uani 1 1 d . . .
C450 C 1.4231(3) 0.3648(3) 0.7999(6) 0.139(6) Uiso 1 1 d . . .
H45A H 1.4362 0.3738 0.8123 0.209 Uiso 1 1 calc R . .
H45B H 1.4206 0.3673 0.7650 0.209 Uiso 1 1 calc R . .
H45C H 1.4283 0.3507 0.8048 0.209 Uiso 1 1 calc R . .
C451 C 1.4016(3) 0.3649(2) 0.8811(5) 0.101(4) Uiso 1 1 d . . .
H45D H 1.4153 0.3732 0.8938 0.152 Uiso 1 1 calc R . .
H45E H 1.4054 0.3506 0.8867 0.152 Uiso 1 1 calc R . .
H45F H 1.3860 0.3684 0.8979 0.152 Uiso 1 1 calc R . .
C452 C 1.3549(3) 0.3717(2) 0.7433(5) 0.093(4) Uiso 1 1 d . . .
H452 H 1.3698 0.3653 0.7271 0.112 Uiso 1 1 calc R . .
C453 C 1.3313(3) 0.3613(3) 0.7228(6) 0.177(10) Uani 1 1 d . . .
H45G H 1.3299 0.3640 0.6873 0.213 Uiso 1 1 calc R . .
H45H H 1.3324 0.3465 0.7277 0.213 Uiso 1 1 calc R . .
C454 C 1.2823(4) 0.3313(3) 0.7404(7) 0.157(7) Uiso 1 1 d . . .
H45I H 1.2917 0.3256 0.7680 0.235 Uiso 1 1 calc R . .
H45J H 1.2905 0.3275 0.7098 0.235 Uiso 1 1 calc R . .
H45K H 1.2651 0.3259 0.7408 0.235 Uiso 1 1 calc R . .
C455 C 1.2661(3) 0.3656(2) 0.8080(5) 0.121(5) Uiso 1 1 d . . .
H45L H 1.2756 0.3589 0.8341 0.181 Uiso 1 1 calc R . .
H45M H 1.2488 0.3607 0.8083 0.181 Uiso 1 1 calc R . .
H45N H 1.2663 0.3802 0.8132 0.181 Uiso 1 1 calc R . .
C456 C 1.2635(5) 0.3716(4) 0.6912(10) 0.194(9) Uiso 1 1 d . . .
C457 C 1.2797(4) 0.3673(3) 0.6485(7) 0.162(7) Uiso 1 1 d . . .
H45O H 1.2807 0.3527 0.6433 0.243 Uiso 1 1 calc R . .
H45P H 1.2966 0.3727 0.6545 0.243 Uiso 1 1 calc R . .
H45Q H 1.2725 0.3738 0.6194 0.243 Uiso 1 1 calc R . .
C458 C 1.2390(5) 0.3607(4) 0.6915(10) 0.225(11) Uiso 1 1 d . . .
H45R H 1.2416 0.3465 0.6826 0.337 Uiso 1 1 calc R . .
H45S H 1.2276 0.3671 0.6680 0.337 Uiso 1 1 calc R . .
H45T H 1.2316 0.3615 0.7243 0.337 Uiso 1 1 calc R . .
C459 C 1.2600(4) 0.3939(3) 0.7039(8) 0.173(8) Uiso 1 1 d . . .
H45U H 1.2764 0.4003 0.7086 0.259 Uiso 1 1 calc R . .
H45V H 1.2501 0.3951 0.7340 0.259 Uiso 1 1 calc R . .
H45W H 1.2511 0.4007 0.6772 0.259 Uiso 1 1 calc R . .
C461 C 1.2481(2) 0.47053(16) 0.7263(3) 0.063(3) Uani 1 1 d . . .
N461 N 1.23667(15) 0.46355(11) 0.7686(2) 0.053(2) Uani 1 1 d . . .
H461 H 1.2443 0.4541 0.7855 0.064 Uiso 1 1 calc R . .
O461 O 1.20561(11) 0.46412(9) 0.8267(2) 0.0617(17) Uani 1 1 d . . .
C462 C 1.2163(2) 0.49102(17) 0.7158(4) 0.071(3) Uani 1 1 d . . .
N462 N 1.27028(18) 0.46247(13) 0.7150(3) 0.074(3) Uani 1 1 d . . .
H46A H 1.2783 0.4665 0.6886 0.089 Uiso 1 1 calc R . .
H46B H 1.2769 0.4532 0.7340 0.089 Uiso 1 1 calc R . .
O462 O 1.1844(2) 0.5172(2) 0.6229(4) 0.165(5) Uani 1 1 d . . .
C463 C 1.20380(19) 0.48598(14) 0.7572(3) 0.059(3) Uani 1 1 d . . .
N463 N 1.23823(17) 0.48453(12) 0.6974(3) 0.068(2) Uani 1 1 d . . .
O463 O 1.23571(16) 0.53575(11) 0.6023(2) 0.083(2) Uani 1 1 d . . .
C464 C 1.21422(17) 0.47062(14) 0.7853(3) 0.053(2) Uani 1 1 d . . .
N464 N 1.18156(15) 0.49682(14) 0.7643(3) 0.079(3) Uani 1 1 d . . .
O464 O 1.2270(3) 0.51509(14) 0.5393(3) 0.135(4) Uani 1 1 d . . .
C465 C 1.1818(2) 0.5093(2) 0.7249(6) 0.109(5) Uani 1 1 d . . .
H465 H 1.1686 0.5185 0.7180 0.131 Uiso 1 1 calc R . .
N465 N 1.20262(17) 0.50753(14) 0.6958(4) 0.085(3) Uani 1 1 d . . .
O465 O 1.1875(3) 0.46519(16) 0.5877(6) 0.188(6) Uani 1 1 d D . .
C466 C 1.2059(2) 0.5195(2) 0.6515(5) 0.096(4) Uani 1 1 d . . .
H466 H 1.2057 0.5339 0.6625 0.115 Uiso 1 1 calc R . .
C467 C 1.2294(3) 0.51727(17) 0.6242(4) 0.084(3) Uani 1 1 d . . .
H467 H 1.2433 0.5112 0.6437 0.101 Uiso 1 1 calc R . .
C468 C 1.2163(5) 0.5006(3) 0.5808(4) 0.190(11) Uani 1 1 d . . .
H468 H 1.2227 0.4864 0.5811 0.228 Uiso 1 1 calc R . .
C469 C 1.2431(3) 0.5313(2) 0.5540(4) 0.095(4) Uani 1 1 d . . .
C470 C 1.2715(3) 0.5252(3) 0.5539(6) 0.140(6) Uiso 1 1 d . . .
H47A H 1.2768 0.5221 0.5873 0.210 Uiso 1 1 calc R . .
H47B H 1.2816 0.5365 0.5413 0.210 Uiso 1 1 calc R . .
H47C H 1.2739 0.5133 0.5331 0.210 Uiso 1 1 calc R . .
C471 C 1.2374(3) 0.5496(2) 0.5216(5) 0.102(4) Uiso 1 1 d . . .
H47D H 1.2470 0.5485 0.4912 0.153 Uiso 1 1 calc R . .
H47E H 1.2422 0.5620 0.5387 0.153 Uiso 1 1 calc R . .
H47F H 1.2194 0.5499 0.5141 0.153 Uiso 1 1 calc R . .
C472 C 1.1919(2) 0.50327(19) 0.5945(5) 0.089(4) Uiso 1 1 d D . .
H472 H 1.1827 0.5058 0.5632 0.107 Uiso 1 1 calc R . .
C473 C 1.1824(5) 0.4828(3) 0.6119(9) 0.205(10) Uiso 1 1 d D . .
H47G H 1.1886 0.4811 0.6457 0.246 Uiso 1 1 calc R . .
H47H H 1.1639 0.4839 0.6140 0.246 Uiso 1 1 calc R . .
Si20 Si 1.17724(19) 0.44258(15) 0.5936(6) 0.352(8) Uani 1 1 d DU . .
C474 C 1.1973(7) 0.4242(5) 0.5553(14) 0.40(2) Uiso 1 1 d DU . .
H47I H 1.2041 0.4313 0.5269 0.598 Uiso 1 1 calc R . .
H47J H 1.1868 0.4129 0.5442 0.598 Uiso 1 1 calc R . .
H47K H 1.2111 0.4189 0.5753 0.598 Uiso 1 1 calc R . .
C475 C 1.1444(5) 0.4439(7) 0.5683(16) 0.46(3) Uiso 1 1 d DU . .
H47L H 1.1324 0.4451 0.5953 0.684 Uiso 1 1 calc R . .
H47M H 1.1408 0.4315 0.5499 0.684 Uiso 1 1 calc R . .
H47N H 1.1429 0.4556 0.5467 0.684 Uiso 1 1 calc R . .
C476 C 1.1782(6) 0.4331(4) 0.6540(9) 0.44(3) Uiso 1 1 d D . .
C477 C 1.2051(4) 0.4341(4) 0.6709(8) 0.203(10) Uiso 1 1 d D . .
H47O H 1.2092 0.4481 0.6798 0.304 Uiso 1 1 calc R . .
H47P H 1.2162 0.4296 0.6444 0.304 Uiso 1 1 calc R . .
H47Q H 1.2074 0.4253 0.6993 0.304 Uiso 1 1 calc R . .
C478 C 1.1594(6) 0.4439(5) 0.6869(11) 0.351(19) Uiso 1 1 d DU . .
H47R H 1.1615 0.4393 0.7206 0.527 Uiso 1 1 calc R . .
H47S H 1.1423 0.4410 0.6759 0.527 Uiso 1 1 calc R . .
H47T H 1.1624 0.4585 0.6854 0.527 Uiso 1 1 calc R . .
C479 C 1.1712(7) 0.4095(4) 0.6533(14) 0.43(2) Uiso 1 1 d DU . .
H47U H 1.1801 0.4026 0.6797 0.641 Uiso 1 1 calc R . .
H47V H 1.1762 0.4036 0.6219 0.641 Uiso 1 1 calc R . .
H47W H 1.1530 0.4079 0.6578 0.641 Uiso 1 1 calc R . .
C481 C 1.18241(17) 0.46759(15) 1.0800(4) 0.061(3) Uani 1 1 d . . .
N481 N 1.20186(13) 0.46736(11) 1.0461(3) 0.052(2) Uani 1 1 d . . .
H481 H 1.2007 0.4756 1.0209 0.063 Uiso 1 1 calc R . .
O481 O 1.23883(10) 0.45525(9) 1.0161(2) 0.0524(16) Uani 1 1 d . . .
C482 C 1.20250(17) 0.44454(15) 1.1221(3) 0.052(2) Uani 1 1 d . . .
N482 N 1.16406(14) 0.48206(13) 1.0726(3) 0.066(2) Uani 1 1 d . . .
H48A H 1.1521 0.4837 1.0942 0.079 Uiso 1 1 calc R . .
H48B H 1.1644 0.4896 1.0461 0.079 Uiso 1 1 calc R . .
O482 O 1.17043(11) 0.41393(11) 1.1829(2) 0.0675(19) Uani 1 1 d . . .
C483 C 1.22234(14) 0.44343(13) 1.0919(3) 0.046(2) Uani 1 1 d . . .
N483 N 1.18206(14) 0.45623(13) 1.1195(3) 0.062(2) Uani 1 1 d . . .
O483 O 1.19359(14) 0.44535(14) 1.2757(2) 0.090(2) Uani 1 1 d . . .
C484 C 1.22288(16) 0.45513(13) 1.0492(3) 0.043(2) Uani 1 1 d . . .
N484 N 1.24012(13) 0.42940(11) 1.1097(3) 0.051(2) Uani 1 1 d . . .
O484 O 1.15750(13) 0.42715(13) 1.2891(2) 0.080(2) Uani 1 1 d . . .
C485 C 1.23005(17) 0.42204(15) 1.1505(3) 0.056(3) Uani 1 1 d . . .
H485 H 1.2376 0.4120 1.1705 0.067 Uiso 1 1 calc R . .
N485 N 1.20716(13) 0.43093(12) 1.1597(3) 0.056(2) Uani 1 1 d . . .
O485 O 1.12457(14) 0.41333(15) 1.1286(3) 0.104(3) Uani 1 1 d D . .
C486 C 1.1905(2) 0.42518(16) 1.2007(4) 0.065(3) Uani 1 1 d . . .
H486 H 1.2002 0.4165 1.2238 0.078 Uiso 1 1 calc R . .
C487 C 1.18038(19) 0.44300(18) 1.2284(4) 0.072(3) Uani 1 1 d . . .
H487 H 1.1806 0.4557 1.2086 0.086 Uiso 1 1 calc R . .
C488 C 1.15373(19) 0.43661(19) 1.2424(4) 0.075(3) Uani 1 1 d . . .
H488 H 1.1416 0.4481 1.2434 0.090 Uiso 1 1 calc R . .
C489 C 1.1775(2) 0.43819(18) 1.3124(4) 0.076(3) Uani 1 1 d . . .
C490 C 1.1675(3) 0.4557(2) 1.3400(5) 0.108(4) Uiso 1 1 d . . .
H49A H 1.1561 0.4509 1.3655 0.163 Uiso 1 1 calc R . .
H49B H 1.1584 0.4647 1.3177 0.163 Uiso 1 1 calc R . .
H49C H 1.1814 0.4631 1.3550 0.163 Uiso 1 1 calc R . .
C491 C 1.1909(3) 0.4243(2) 1.3430(5) 0.107(4) Uiso 1 1 d . . .
H49D H 1.1796 0.4191 1.3683 0.160 Uiso 1 1 calc R . .
H49E H 1.2051 0.4313 1.3584 0.160 Uiso 1 1 calc R . .
H49F H 1.1972 0.4130 1.3232 0.160 Uiso 1 1 calc R . .
C492 C 1.14690(19) 0.42027(16) 1.2034(4) 0.064(3) Uiso 1 1 d . . .
H492 H 1.1388 0.4085 1.2200 0.077 Uiso 1 1 calc R . .
C493 C 1.1298(3) 0.4282(2) 1.1652(5) 0.097(4) Uiso 1 1 d . . .
H49G H 1.1138 0.4325 1.1806 0.117 Uiso 1 1 calc R . .
H49H H 1.1375 0.4402 1.1497 0.117 Uiso 1 1 calc R . .
Si21 Si 1.09740(8) 0.40309(10) 1.1198(2) 0.1419(19) Uani 1 1 d D . .
C494 C 1.0850(4) 0.4146(3) 1.0577(7) 0.188(9) Uiso 1 1 d D . .
H49I H 1.0810 0.4289 1.0624 0.282 Uiso 1 1 calc R . .
H49J H 1.0698 0.4073 1.0475 0.282 Uiso 1 1 calc R . .
H49K H 1.0979 0.4132 1.0326 0.282 Uiso 1 1 calc R . .
C495 C 1.0734(4) 0.4103(4) 1.1629(9) 0.212(10) Uiso 1 1 d D . .
H49L H 1.0716 0.4250 1.1630 0.318 Uiso 1 1 calc R . .
H49M H 1.0782 0.4057 1.1956 0.318 Uiso 1 1 calc R . .
H49N H 1.0574 0.4040 1.1536 0.318 Uiso 1 1 calc R . .
C496 C 1.1032(4) 0.3782(2) 1.1133(7) 0.186(9) Uiso 1 1 d D . .
C497 C 1.1224(3) 0.3715(3) 1.0727(7) 0.172(8) Uiso 1 1 d D . .
H49O H 1.1188 0.3788 1.0423 0.259 Uiso 1 1 calc R . .
H49P H 1.1208 0.3569 1.0670 0.259 Uiso 1 1 calc R . .
H49Q H 1.1395 0.3746 1.0834 0.259 Uiso 1 1 calc R . .
C498 C 1.1103(4) 0.3674(3) 1.1640(7) 0.212(10) Uiso 1 1 d D . .
H49R H 1.0982 0.3713 1.1892 0.318 Uiso 1 1 calc R . .
H49S H 1.1272 0.3716 1.1741 0.318 Uiso 1 1 calc R . .
H49T H 1.1100 0.3527 1.1597 0.318 Uiso 1 1 calc R . .
C499 C 1.0778(4) 0.3658(3) 1.0953(9) 0.228(11) Uiso 1 1 d D . .
H49U H 1.0639 0.3686 1.1177 0.342 Uiso 1 1 calc R . .
H49V H 1.0813 0.3512 1.0952 0.342 Uiso 1 1 calc R . .
H49W H 1.0732 0.3701 1.0623 0.342 Uiso 1 1 calc R . .
C501 C 1.30178(16) 0.42519(13) 1.0308(3) 0.045(2) Uani 1 1 d . . .
N501 N 1.28767(12) 0.43880(10) 1.0029(2) 0.0461(18) Uani 1 1 d . . .
H501 H 1.2730 0.4428 1.0139 0.055 Uiso 1 1 calc R . .
O501 O 1.28237(11) 0.45784(9) 0.9339(2) 0.0536(16) Uani 1 1 d . . .
C502 C 1.33141(14) 0.42514(11) 0.9764(3) 0.0352(19) Uani 1 1 d . . .
N502 N 1.29012(15) 0.42030(11) 1.0735(3) 0.058(2) Uani 1 1 d . . .
H50D H 1.2976 0.4123 1.0946 0.070 Uiso 1 1 calc R . .
H50E H 1.2751 0.4252 1.0801 0.070 Uiso 1 1 calc R . .
O502 O 1.36190(13) 0.38590(8) 0.9640(2) 0.0599(17) Uani 1 1 d . . .
C503 C 1.31999(14) 0.43884(12) 0.9456(3) 0.039(2) Uani 1 1 d . . .
N503 N 1.32366(12) 0.41835(10) 1.0199(2) 0.0431(17) Uani 1 1 d . . .
O503 O 1.40587(13) 0.41262(11) 1.0262(3) 0.090(3) Uani 1 1 d . . .
C504 C 1.29619(15) 0.44628(12) 0.9577(3) 0.042(2) Uani 1 1 d . . .
N504 N 1.33420(12) 0.44281(10) 0.9047(2) 0.0435(17) Uani 1 1 d . . .
O504 O 1.4023(2) 0.38067(14) 1.0518(5) 0.157(5) Uani 1 1 d . . .
C505 C 1.35407(17) 0.43088(13) 0.9116(3) 0.049(2) Uani 1 1 d . . .
H505 H 1.3673 0.4297 0.8885 0.059 Uiso 1 1 calc R . .
N505 N 1.35373(13) 0.42058(10) 0.9543(3) 0.0473(18) Uani 1 1 d . . .
O505 O 1.32686(14) 0.35521(9) 0.9861(3) 0.075(2) Uani 1 1 d D . .
C506 C 1.37235(16) 0.40548(14) 0.9700(3) 0.054(3) Uani 1 1 d . . .
H506 H 1.3875 0.4067 0.9487 0.065 Uiso 1 1 calc R . .
C507 C 1.38024(17) 0.40812(15) 1.0218(4) 0.063(3) Uani 1 1 d . . .
H507 H 1.3696 0.4183 1.0391 0.075 Uiso 1 1 calc R . .
C508 C 1.3774(2) 0.38673(18) 1.0441(4) 0.084(4) Uani 1 1 d . . .
H508 H 1.3680 0.3873 1.0757 0.101 Uiso 1 1 calc R . .
C509 C 1.4175(2) 0.39772(18) 1.0506(4) 0.079(3) Uani 1 1 d . . .
C510 C 1.4421(4) 0.3924(3) 1.0279(8) 0.181(8) Uiso 1 1 d . . .
H51D H 1.4393 0.3877 0.9943 0.272 Uiso 1 1 calc R . .
H51E H 1.4501 0.3816 1.0468 0.272 Uiso 1 1 calc R . .
H51F H 1.4530 0.4043 1.0275 0.272 Uiso 1 1 calc R . .
C511 C 1.4196(4) 0.4033(3) 1.1002(7) 0.151(6) Uiso 1 1 d . . .
H51G H 1.4282 0.3925 1.1182 0.226 Uiso 1 1 calc R . .
H51H H 1.4028 0.4053 1.1139 0.226 Uiso 1 1 calc R . .
H51I H 1.4292 0.4159 1.1028 0.226 Uiso 1 1 calc R . .
C512 C 1.3638(2) 0.37470(16) 1.0081(4) 0.068(3) Uiso 1 1 d . . .
H512 H 1.3744 0.3626 1.0009 0.081 Uiso 1 1 calc R . .
C513 C 1.3389(2) 0.36713(18) 1.0234(4) 0.083(3) Uiso 1 1 d . . .
H51J H 1.3408 0.3588 1.0532 0.100 Uiso 1 1 calc R . .
H51K H 1.3280 0.3788 1.0316 0.100 Uiso 1 1 calc R . .
Si22 Si 1.32895(11) 0.33080(6) 0.98343(16) 0.1216(16) Uani 1 1 d D . .
C514 C 1.3623(4) 0.3225(4) 0.9902(9) 0.215(10) Uiso 1 1 d D . .
H51L H 1.3690 0.3276 1.0211 0.323 Uiso 1 1 calc R . .
H51M H 1.3722 0.3278 0.9631 0.323 Uiso 1 1 calc R . .
H51N H 1.3630 0.3077 0.9901 0.323 Uiso 1 1 calc R . .
C515 C 1.3183(5) 0.3196(4) 1.0411(8) 0.232(12) Uiso 1 1 d D . .
H51O H 1.3284 0.3250 1.0680 0.348 Uiso 1 1 calc R . .
H51P H 1.3203 0.3049 1.0397 0.348 Uiso 1 1 calc R . .
H51Q H 1.3006 0.3230 1.0464 0.348 Uiso 1 1 calc R . .
C516 C 1.3140(3) 0.3233(2) 0.9303(4) 0.113(5) Uiso 1 1 d D . .
C517 C 1.3139(3) 0.29968(19) 0.9217(6) 0.129(5) Uiso 1 1 d D . .
H51R H 1.3073 0.2929 0.9508 0.193 Uiso 1 1 calc R . .
H51S H 1.3310 0.2950 0.9153 0.193 Uiso 1 1 calc R . .
H51T H 1.3032 0.2965 0.8936 0.193 Uiso 1 1 calc R . .
C518 C 1.2850(3) 0.3296(3) 0.9307(8) 0.194(9) Uiso 1 1 d D . .
H51U H 1.2767 0.3236 0.9591 0.292 Uiso 1 1 calc R . .
H51V H 1.2769 0.3247 0.9008 0.292 Uiso 1 1 calc R . .
H51W H 1.2835 0.3443 0.9323 0.292 Uiso 1 1 calc R . .
C519 C 1.3254(3) 0.3339(3) 0.8861(5) 0.149(6) Uiso 1 1 d D . .
H51$ H 1.3251 0.3485 0.8913 0.223 Uiso 1 1 calc R . .
H51 H 1.3156 0.3305 0.8569 0.223 Uiso 1 1 calc R . .
H517 H 1.3428 0.3294 0.8816 0.223 Uiso 1 1 calc R . .
C521 C 1.30960(18) 0.48162(14) 0.8138(3) 0.055(3) Uani 1 1 d . . .
N521 N 1.28946(12) 0.48187(11) 0.8470(2) 0.0456(18) Uani 1 1 d . . .
H521 H 1.2905 0.4738 0.8724 0.055 Uiso 1 1 calc R . .
O521 O 1.25116(11) 0.49182(9) 0.8731(2) 0.0525(16) Uani 1 1 d . . .
C522 C 1.28947(18) 0.50459(13) 0.7699(3) 0.048(2) Uani 1 1 d . . .
N522 N 1.32876(14) 0.47001(12) 0.8253(3) 0.062(2) Uani 1 1 d . . .
H52A H 1.3423 0.4700 0.8070 0.074 Uiso 1 1 calc R . .
H52B H 1.3280 0.4623 0.8514 0.074 Uiso 1 1 calc R . .
O522 O 1.30031(13) 0.50472(13) 0.6604(2) 0.084(2) Uani 1 1 d . . .
C523 C 1.26863(15) 0.50615(13) 0.8008(3) 0.040(2) Uani 1 1 d . . .
N523 N 1.31021(14) 0.49346(12) 0.7747(3) 0.058(2) Uani 1 1 d . . .
O523 O 1.33288(15) 0.54857(12) 0.6999(3) 0.096(3) Uani 1 1 d . . .
C524 C 1.26839(17) 0.49358(12) 0.8432(3) 0.045(2) Uani 1 1 d . . .
N524 N 1.25137(15) 0.52003(12) 0.7836(3) 0.059(2) Uani 1 1 d . . .
O524 O 1.34627(15) 0.53299(16) 0.6307(3) 0.102(3) Uani 1 1 d . . .
C525 C 1.26171(19) 0.52665(16) 0.7432(3) 0.064(3) Uani 1 1 d . . .
H525 H 1.2541 0.5366 0.7231 0.076 Uiso 1 1 calc R . .
N525 N 1.28449(13) 0.51799(12) 0.7323(3) 0.054(2) Uani 1 1 d . . .
O525 O 1.31684(18) 0.46441(14) 0.6441(3) 0.103(3) Uani 1 1 d D . .
C526 C 1.29995(19) 0.52194(17) 0.6910(4) 0.071(3) Uani 1 1 d . . .
H526 H 1.2926 0.5335 0.6724 0.085 Uiso 1 1 calc R . .
C527 C 1.3272(2) 0.52723(17) 0.7044(4) 0.074(3) Uani 1 1 d . . .
H527 H 1.3317 0.5221 0.7376 0.089 Uiso 1 1 calc R . .
C528 C 1.3423(3) 0.5171(2) 0.6661(4) 0.098(4) Uani 1 1 d . . .
H528 H 1.3586 0.5118 0.6792 0.118 Uiso 1 1 calc R . .
C529 C 1.3475(2) 0.5506(2) 0.6584(5) 0.105(5) Uani 1 1 d . . .
C530 C 1.3761(3) 0.5550(2) 0.6792(6) 0.120(5) Uani 1 1 d . . .
H53C H 1.3876 0.5569 0.6516 0.180 Uiso 1 1 calc R . .
H53D H 1.3816 0.5435 0.6990 0.180 Uiso 1 1 calc R . .
H53E H 1.3760 0.5673 0.6993 0.180 Uiso 1 1 calc R . .
C531 C 1.3390(3) 0.5704(3) 0.6316(7) 0.158(8) Uani 1 1 d . . .
H53F H 1.3495 0.5725 0.6027 0.237 Uiso 1 1 calc R . .
H53G H 1.3408 0.5819 0.6537 0.237 Uiso 1 1 calc R . .
H53H H 1.3214 0.5691 0.6217 0.237 Uiso 1 1 calc R . .
C532 C 1.3259(2) 0.5002(2) 0.6449(4) 0.093(4) Uani 1 1 d . . .
H532 H 1.3267 0.5008 0.6085 0.112 Uiso 1 1 calc R . .
C533 C 1.3323(3) 0.47889(19) 0.6615(4) 0.095(4) Uani 1 1 d . . .
H53I H 1.3497 0.4757 0.6512 0.114 Uiso 1 1 calc R . .
H53J H 1.3319 0.4785 0.6976 0.114 Uiso 1 1 calc R . .
Si23 Si 1.32247(11) 0.44897(9) 0.59837(17) 0.1404(18) Uani 1 1 d D . .
C534 C 1.3522(5) 0.4459(6) 0.5795(13) 0.35(2) Uiso 1 1 d D . .
H53K H 1.3635 0.4462 0.6077 0.521 Uiso 1 1 calc R . .
H53L H 1.3567 0.4569 0.5570 0.521 Uiso 1 1 calc R . .
H53M H 1.3539 0.4329 0.5627 0.521 Uiso 1 1 calc R . .
C535 C 1.3247(5) 0.4220(3) 0.6309(10) 0.239(12) Uiso 1 1 d D . .
H53N H 1.3399 0.4215 0.6510 0.358 Uiso 1 1 calc R . .
H53O H 1.3253 0.4114 0.6061 0.358 Uiso 1 1 calc R . .
H53P H 1.3099 0.4200 0.6517 0.358 Uiso 1 1 calc R . .
C536 C 1.2961(3) 0.4483(3) 0.5644(8) 0.226(11) Uiso 1 1 d D . .
C537 C 1.2936(6) 0.4692(3) 0.5352(11) 0.314(18) Uiso 1 1 d D . .
H53Q H 1.3096 0.4724 0.5193 0.472 Uiso 1 1 calc R . .
H53R H 1.2892 0.4801 0.5580 0.472 Uiso 1 1 calc R . .
H53S H 1.2804 0.4680 0.5104 0.472 Uiso 1 1 calc R . .
C538 C 1.2959(4) 0.4307(3) 0.5219(7) 0.184(8) Uiso 1 1 d D . .
H53T H 1.3123 0.4303 0.5056 0.276 Uiso 1 1 calc R . .
H53U H 1.2828 0.4337 0.4979 0.276 Uiso 1 1 calc R . .
H53V H 1.2925 0.4175 0.5369 0.276 Uiso 1 1 calc R . .
C539 C 1.2700(4) 0.4454(4) 0.5868(9) 0.257(13) Uiso 1 1 d D . .
H53W H 1.2679 0.4547 0.6144 0.386 Uiso 1 1 calc R . .
H53$ H 1.2683 0.4314 0.5983 0.386 Uiso 1 1 calc R . .
H53 H 1.2572 0.4481 0.5621 0.386 Uiso 1 1 calc R . .
Si24 Si 1.09183(9) 0.52608(6) 0.73706(18) 0.1191(16) Uani 1 1 d . . .
C541 C 1.19270(17) 0.52690(14) 0.8673(3) 0.052(2) Uani 1 1 d . . .
N541 N 1.20492(13) 0.51246(10) 0.8937(3) 0.0479(19) Uani 1 1 d . . .
H541 H 1.2196 0.5083 0.8831 0.057 Uiso 1 1 calc R . .
O541 O 1.20728(11) 0.48998(9) 0.9571(2) 0.0558(16) Uani 1 1 d . . .
C542 C 1.16164(17) 0.52719(15) 0.9208(3) 0.055(2) Uani 1 1 d . . .
N542 N 1.20457(14) 0.53349(12) 0.8275(3) 0.063(2) Uani 1 1 d . . .
H54D H 1.1978 0.5431 0.8095 0.075 Uiso 1 1 calc R . .
H54E H 1.2191 0.5282 0.8192 0.075 Uiso 1 1 calc R . .
O542 O 1.11052(12) 0.53801(9) 0.8810(2) 0.0603(17) Uani 1 1 d . . .
C543 C 1.17246(16) 0.51260(13) 0.9507(3) 0.046(2) Uani 1 1 d . . .
N543 N 1.17071(14) 0.53493(12) 0.8795(3) 0.057(2) Uani 1 1 d . . .
O543 O 1.12567(18) 0.58160(12) 0.9502(3) 0.103(3) Uani 1 1 d . . .
C544 C 1.19560(16) 0.50394(14) 0.9366(3) 0.052(2) Uani 1 1 d . . .
N544 N 1.15763(13) 0.50835(12) 0.9904(3) 0.056(2) Uani 1 1 d . . .
O544 O 1.09725(13) 0.58537(12) 0.8895(3) 0.081(2) Uani 1 1 d . . .
C545 C 1.13898(17) 0.52078(16) 0.9844(3) 0.062(3) Uani 1 1 d . . .
H545 H 1.1256 0.5219 1.0072 0.074 Uiso 1 1 calc R . .
N545 N 1.14012(13) 0.53216(12) 0.9424(3) 0.057(2) Uani 1 1 d . . .
O545 O 1.11223(13) 0.52881(10) 0.7815(3) 0.075(2) Uani 1 1 d . . .
C546 C 1.1211(2) 0.54618(18) 0.9247(4) 0.079(3) Uani 1 1 d . . .
H546 H 1.1075 0.5473 0.9498 0.095 Uiso 1 1 calc R . .
C547 C 1.1315(2) 0.56773(16) 0.9138(4) 0.075(3) Uani 1 1 d . . .
H547 H 1.1500 0.5673 0.9075 0.091 Uiso 1 1 calc R . .
C548 C 1.11736(19) 0.57283(16) 0.8688(4) 0.069(3) Uani 1 1 d . . .
H548 H 1.1279 0.5807 0.8453 0.082 Uiso 1 1 calc R . .
C549 C 1.1064(2) 0.59500(19) 0.9310(4) 0.080(4) Uani 1 1 d . . .
C550 C 1.1209(3) 0.61558(16) 0.9178(5) 0.103(5) Uani 1 1 d . . .
H55D H 1.1337 0.6128 0.8930 0.154 Uiso 1 1 calc R . .
H55E H 1.1289 0.6210 0.9472 0.154 Uiso 1 1 calc R . .
H55F H 1.1089 0.6255 0.9051 0.154 Uiso 1 1 calc R . .
C551 C 1.0867(3) 0.5969(3) 0.9651(5) 0.132(6) Uani 1 1 d . . .
H55G H 1.0929 0.6037 0.9945 0.197 Uiso 1 1 calc R . .
H55H H 1.0804 0.5834 0.9737 0.197 Uiso 1 1 calc R . .
H55I H 1.0731 0.6048 0.9508 0.197 Uiso 1 1 calc R . .
C552 C 1.1072(2) 0.55390(17) 0.8458(4) 0.072(3) Uani 1 1 d . . .
H552 H 1.0889 0.5556 0.8383 0.086 Uiso 1 1 calc R . .
C553 C 1.1212(2) 0.54737(16) 0.8006(4) 0.071(3) Uani 1 1 d . . .
H55J H 1.1195 0.5580 0.7754 0.085 Uiso 1 1 calc R . .
H55K H 1.1392 0.5460 0.8086 0.085 Uiso 1 1 calc R . .
C554 C 1.0649(4) 0.5433(4) 0.7475(10) 0.276(19) Uani 1 1 d . . .
H55L H 1.0711 0.5570 0.7536 0.414 Uiso 1 1 calc R . .
H55M H 1.0553 0.5386 0.7758 0.414 Uiso 1 1 calc R . .
H55N H 1.0541 0.5433 0.7186 0.414 Uiso 1 1 calc R . .
C555 C 1.1092(6) 0.5385(5) 0.6810(7) 0.30(2) Uani 1 1 d . . .
H55O H 1.1121 0.5529 0.6875 0.450 Uiso 1 1 calc R . .
H55P H 1.0988 0.5370 0.6517 0.450 Uiso 1 1 calc R . .
H55Q H 1.1253 0.5317 0.6758 0.450 Uiso 1 1 calc R . .
C556 C 1.0864(3) 0.5007(3) 0.7230(8) 0.167(8) Uani 1 1 d . . .
C557 C 1.0700(5) 0.4968(4) 0.6747(9) 0.250(15) Uani 1 1 d . . .
H55R H 1.0529 0.5019 0.6799 0.375 Uiso 1 1 calc R . .
H55S H 1.0694 0.4823 0.6676 0.375 Uiso 1 1 calc R . .
H55T H 1.0776 0.5040 0.6471 0.375 Uiso 1 1 calc R . .
C558 C 1.1111(4) 0.4902(4) 0.7075(8) 0.199(11) Uani 1 1 d . . .
H55U H 1.1170 0.4960 0.6767 0.298 Uiso 1 1 calc R . .
H55V H 1.1081 0.4757 0.7032 0.298 Uiso 1 1 calc R . .
H55W H 1.1239 0.4922 0.7328 0.298 Uiso 1 1 calc R . .
C559 C 1.0737(5) 0.4935(5) 0.7762(9) 0.244(14) Uani 1 1 d . . .
H55$ H 1.0577 0.5005 0.7810 0.366 Uiso 1 1 calc R . .
H55 H 1.0852 0.4969 0.8029 0.366 Uiso 1 1 calc R . .
H557 H 1.0709 0.4789 0.7758 0.366 Uiso 1 1 calc R . .
Ba4 Ba 1.286755(14) 0.528238(12) 1.04690(3) 0.0802(2) Uani 1 1 d . . .
Si25 Si 1.35759(12) 0.46396(12) 1.3572(2) 0.172(3) Uani 1 1 d D . .
C561 C 1.31227(16) 0.45973(14) 1.1306(3) 0.048(2) Uani 1 1 d . . .
N561 N 1.29902(13) 0.47401(10) 1.1049(2) 0.0475(18) Uani 1 1 d . . .
H561 H 1.3061 0.4788 1.0782 0.057 Uiso 1 1 calc R . .
O561 O 1.26595(10) 0.49496(9) 1.0907(2) 0.0522(15) Uani 1 1 d . . .
C562 C 1.28048(16) 0.45877(15) 1.1842(3) 0.051(2) Uani 1 1 d . . .
N562 N 1.33467(14) 0.45427(13) 1.1154(3) 0.064(2) Uani 1 1 d . . .
H56A H 1.3437 0.4457 1.1328 0.077 Uiso 1 1 calc R . .
H56B H 1.3407 0.4592 1.0879 0.077 Uiso 1 1 calc R . .
O562 O 1.29267(14) 0.44861(12) 1.2905(2) 0.082(2) Uani 1 1 d . . .
C563 C 1.26594(18) 0.47343(15) 1.1596(3) 0.054(2) Uani 1 1 d . . .
N563 N 1.30333(15) 0.45234(11) 1.1719(3) 0.058(2) Uani 1 1 d . . .
O563 O 1.2675(2) 0.40423(17) 1.2519(6) 0.180(6) Uani 1 1 d . . .
C564 C 1.27578(16) 0.48155(14) 1.1167(3) 0.052(2) Uani 1 1 d . . .
N564 N 1.24342(14) 0.47643(12) 1.1826(3) 0.059(2) Uani 1 1 d . . .
O564 O 1.2951(2) 0.40080(14) 1.3089(4) 0.152(5) Uani 1 1 d . . .
C565 C 1.24531(18) 0.46495(18) 1.2201(4) 0.072(3) Uani 1 1 d . . .
H565 H 1.2325 0.4644 1.2442 0.086 Uiso 1 1 calc R . .
N565 N 1.26666(14) 0.45361(13) 1.2236(3) 0.064(2) Uani 1 1 d . . .
O565 O 1.34221(17) 0.46273(15) 1.3054(3) 0.114(3) Uani 1 1 d D . .
C566 C 1.2739(2) 0.43945(19) 1.2621(4) 0.081(4) Uani 1 1 d . . .
H566 H 1.2590 0.4367 1.2832 0.097 Uiso 1 1 calc R . .
C567 C 1.2842(3) 0.41985(19) 1.2443(4) 0.093(4) Uani 1 1 d . . .
H567 H 1.2891 0.4208 1.2092 0.112 Uiso 1 1 calc R . .
C568 C 1.3068(2) 0.4159(2) 1.2760(5) 0.103(4) Uani 1 1 d . . .
H568 H 1.3213 0.4102 1.2572 0.124 Uiso 1 1 calc R . .
C569 C 1.2753(3) 0.3909(4) 1.2854(6) 0.148(8) Uani 1 1 d . . .
C570 C 1.2838(4) 0.3709(3) 1.2649(7) 0.146(6) Uiso 1 1 d . . .
H57D H 1.2886 0.3619 1.2917 0.219 Uiso 1 1 calc R . .
H57E H 1.2983 0.3730 1.2434 0.219 Uiso 1 1 calc R . .
H57F H 1.2701 0.3647 1.2463 0.219 Uiso 1 1 calc R . .
C571 C 1.2501(4) 0.3923(3) 1.3168(8) 0.178(8) Uiso 1 1 d . . .
H57G H 1.2488 0.4058 1.3315 0.267 Uiso 1 1 calc R . .
H57H H 1.2504 0.3821 1.3425 0.267 Uiso 1 1 calc R . .
H57I H 1.2355 0.3900 1.2955 0.267 Uiso 1 1 calc R . .
C572 C 1.3130(2) 0.43485(18) 1.3001(5) 0.081(3) Uiso 1 1 d . . .
H572 H 1.3146 0.4326 1.3360 0.097 Uiso 1 1 calc R . .
C573 C 1.3364(3) 0.4447(2) 1.2808(5) 0.108(4) Uiso 1 1 d . . .
H57J H 1.3506 0.4352 1.2841 0.130 Uiso 1 1 calc R . .
H57K H 1.3342 0.4477 1.2457 0.130 Uiso 1 1 calc R . .
C574 C 1.3850(8) 0.4506(9) 1.3472(19) 0.49(4) Uiso 1 1 d D . .
H57L H 1.3810 0.4366 1.3384 0.739 Uiso 1 1 calc R . .
H57M H 1.3952 0.4507 1.3769 0.739 Uiso 1 1 calc R . .
H57N H 1.3945 0.4569 1.3205 0.739 Uiso 1 1 calc R . .
C575 C 1.3323(6) 0.4606(5) 1.4064(10) 0.289(16) Uiso 1 1 d D . .
H57O H 1.3262 0.4466 1.4058 0.434 Uiso 1 1 calc R . .
H57P H 1.3184 0.4698 1.4000 0.434 Uiso 1 1 calc R . .
H57Q H 1.3396 0.4635 1.4385 0.434 Uiso 1 1 calc R . .
C576 C 1.3648(4) 0.4874(2) 1.3684(7) 0.176(8) Uiso 1 1 d D . .
C577 C 1.3847(5) 0.4917(4) 1.4113(9) 0.276(15) Uiso 1 1 d D . .
H57R H 1.3996 0.4832 1.4066 0.415 Uiso 1 1 calc R . .
H57S H 1.3770 0.4886 1.4429 0.415 Uiso 1 1 calc R . .
H57T H 1.3897 0.5060 1.4106 0.415 Uiso 1 1 calc R . .
C578 C 1.3786(4) 0.4993(3) 1.3232(7) 0.184(8) Uiso 1 1 d D . .
H57U H 1.3928 0.4913 1.3115 0.275 Uiso 1 1 calc R . .
H57V H 1.3846 0.5125 1.3346 0.275 Uiso 1 1 calc R . .
H57W H 1.3665 0.5013 1.2966 0.275 Uiso 1 1 calc R . .
C579 C 1.3419(4) 0.5017(3) 1.3780(10) 0.244(13) Uiso 1 1 d D . .
H57$ H 1.3295 0.5000 1.3518 0.365 Uiso 1 1 calc R . .
H57 H 1.3477 0.5158 1.3788 0.365 Uiso 1 1 calc R . .
H577 H 1.3342 0.4982 1.4093 0.365 Uiso 1 1 calc R . .
C581 C 1.34843(16) 0.50408(13) 0.9057(3) 0.047(2) Uani 1 1 d . . .
N581 N 1.32892(14) 0.50399(11) 0.9420(3) 0.055(2) Uani 1 1 d . . .
H581 H 1.3154 0.5113 0.9366 0.066 Uiso 1 1 calc R . .
O581 O 1.31218(11) 0.49489(9) 1.0161(2) 0.0524(15) Uani 1 1 d . . .
C582 C 1.36963(16) 0.48215(14) 0.9535(3) 0.054(2) Uani 1 1 d . . .
N582 N 1.34480(15) 0.51472(13) 0.8672(3) 0.068(2) Uani 1 1 d . . .
H58D H 1.3561 0.5148 0.8437 0.081 Uiso 1 1 calc R . .
H58E H 1.3310 0.5220 0.8642 0.081 Uiso 1 1 calc R . .
O582 O 1.42751(11) 0.48357(10) 0.9481(2) 0.0655(18) Uani 1 1 d . K .
C583 C 1.35150(16) 0.48149(13) 0.9888(3) 0.046(2) Uani 1 1 d . . .
N583 N 1.36894(13) 0.49325(11) 0.9103(3) 0.0524(19) Uani 1 1 d . . .
O583 O 1.41316(12) 0.43982(11) 0.8819(3) 0.076(2) Uani 1 1 d . . .
C584 C 1.33017(16) 0.49311(12) 0.9847(3) 0.045(2) Uani 1 1 d . . .
N584 N 1.35934(13) 0.46812(11) 1.0276(3) 0.055(2) Uani 1 1 d . . .
O584 O 1.45130(12) 0.45515(11) 0.8716(3) 0.086(2) Uani 1 1 d . . .
C585 C 1.38171(18) 0.46175(13) 1.0124(3) 0.052(2) Uani 1 1 d . . .
H585 H 1.3918 0.4525 1.0301 0.062 Uiso 1 1 calc R . .
N585 N 1.38871(13) 0.47007(12) 0.9681(3) 0.055(2) Uani 1 1 d . . .
O585 O 1.43552(11) 0.52438(10) 0.9167(3) 0.075(2) Uani 1 1 d D . .
C586 C 1.41272(17) 0.46603(16) 0.9440(4) 0.063(3) Uani 1 1 d . . .
H586 H 1.4213 0.4545 0.9606 0.075 Uiso 1 1 calc R . .
C587 C 1.40932(18) 0.46117(15) 0.8896(4) 0.064(3) Uani 1 1 d . . .
H587 H 1.3932 0.4664 0.8757 0.077 Uiso 1 1 calc R . .
C588 C 1.4334(2) 0.47129(17) 0.8669(5) 0.081(3) Uani 1 1 d . K .
H588 H 1.4309 0.4759 0.8324 0.097 Uiso 1 1 calc R . .
C589 C 1.43804(19) 0.43683(17) 0.8639(5) 0.078(3) Uani 1 1 d . . .
C590 C 1.4371(2) 0.4314(2) 0.8087(5) 0.109(5) Uani 1 1 d . . .
H59D H 1.4281 0.4186 0.8044 0.164 Uiso 1 1 calc R . .
H59E H 1.4542 0.4301 0.7961 0.164 Uiso 1 1 calc R . .
H59F H 1.4283 0.4421 0.7909 0.164 Uiso 1 1 calc R . .
C591 C 1.4493(2) 0.42016(19) 0.8950(6) 0.111(5) Uani 1 1 d . . .
H59G H 1.4402 0.4075 0.8891 0.167 Uiso 1 1 calc R . .
H59H H 1.4479 0.4238 0.9295 0.167 Uiso 1 1 calc R . .
H59I H 1.4670 0.4184 0.8864 0.167 Uiso 1 1 calc R . .
C592 C 1.43989(18) 0.48846(14) 0.9018(3) 0.059(3) Uani 1 1 d . . .
H592 H 1.4585 0.4892 0.9066 0.071 Uiso 1 1 calc R K .
C593 C 1.4301(2) 0.50822(17) 0.8821(4) 0.077(3) Uani 1 1 d . K .
H59J H 1.4382 0.5112 0.8504 0.092 Uiso 1 1 calc R . .
H59K H 1.4118 0.5073 0.8768 0.092 Uiso 1 1 calc R . .
Si26 Si 1.45858(11) 0.54019(9) 0.9078(3) 0.087(2) Uani 0.55 1 d PD K 1
C594 C 1.4783(8) 0.5284(6) 0.9753(15) 0.24(2) Uiso 0.55 1 d PD K 1
H59L H 1.4818 0.5139 0.9713 0.363 Uiso 0.55 1 calc PR K 1
H59M H 1.4676 0.5304 1.0039 0.363 Uiso 0.55 1 calc PR K 1
H59N H 1.4942 0.5357 0.9799 0.363 Uiso 0.55 1 calc PR K 1
C595 C 1.4807(4) 0.5317(4) 0.8624(9) 0.105(8) Uiso 0.55 1 d PD K 1
H59O H 1.4780 0.5173 0.8559 0.158 Uiso 0.55 1 calc PR K 1
H59P H 1.4978 0.5337 0.8745 0.158 Uiso 0.55 1 calc PR K 1
H59Q H 1.4783 0.5394 0.8323 0.158 Uiso 0.55 1 calc PR K 1
C596 C 1.4559(5) 0.5644(3) 0.9272(9) 0.126(9) Uiso 0.55 1 d PD K 1
C597 C 1.4831(5) 0.5745(5) 0.9330(12) 0.160(13) Uiso 0.55 1 d PD K 1
H59R H 1.4932 0.5715 0.9040 0.239 Uiso 0.55 1 calc PR K 1
H59S H 1.4914 0.5689 0.9620 0.239 Uiso 0.55 1 calc PR K 1
H59T H 1.4813 0.5891 0.9365 0.239 Uiso 0.55 1 calc PR K 1
C598 C 1.4430(7) 0.5766(5) 0.8847(12) 0.23(2) Uiso 0.55 1 d PD K 1
H59U H 1.4520 0.5742 0.8541 0.338 Uiso 0.55 1 calc PR K 1
H59V H 1.4435 0.5911 0.8924 0.338 Uiso 0.55 1 calc PR K 1
H59W H 1.4255 0.5723 0.8813 0.338 Uiso 0.55 1 calc PR K 1
C599 C 1.4410(7) 0.5695(5) 0.9748(10) 0.188(16) Uiso 0.55 1 d PD K 1
H59$ H 1.4243 0.5632 0.9733 0.281 Uiso 0.55 1 calc PR K 1
H59 H 1.4392 0.5842 0.9777 0.281 Uiso 0.55 1 calc PR K 1
H597 H 1.4501 0.5643 1.0032 0.281 Uiso 0.55 1 calc PR K 1
Si6B Si 1.46281(14) 0.53451(11) 0.9281(3) 0.083(3) Uani 0.45 1 d PD K 2
C94B C 1.4869(4) 0.5271(4) 0.8923(10) 0.089(8) Uiso 0.45 1 d PD K 2
H94D H 1.4835 0.5135 0.8796 0.133 Uiso 0.45 1 calc PR K 2
H94E H 1.5024 0.5269 0.9116 0.133 Uiso 0.45 1 calc PR K 2
H94F H 1.4888 0.5366 0.8651 0.133 Uiso 0.45 1 calc PR K 2
C95B C 1.4710(13) 0.5147(8) 0.986(2) 0.44(7) Uiso 0.45 1 d PD K 2
H95D H 1.4591 0.5170 1.0129 0.653 Uiso 0.45 1 calc PR K 2
H95E H 1.4881 0.5171 0.9977 0.653 Uiso 0.45 1 calc PR K 2
H95F H 1.4695 0.5007 0.9749 0.653 Uiso 0.45 1 calc PR K 2
C96B C 1.4591(5) 0.5571(3) 0.9553(9) 0.109(10) Uiso 0.45 1 d PD K 2
C97B C 1.4823(6) 0.5719(4) 0.9522(12) 0.127(12) Uiso 0.45 1 d PD K 2
H97D H 1.4979 0.5641 0.9545 0.190 Uiso 0.45 1 calc PR K 2
H97E H 1.4815 0.5816 0.9792 0.190 Uiso 0.45 1 calc PR K 2
H97F H 1.4819 0.5792 0.9211 0.190 Uiso 0.45 1 calc PR K 2
C98B C 1.4574(7) 0.5521(5) 1.0124(8) 0.158(15) Uiso 0.45 1 d PD K 2
H98D H 1.4448 0.5416 1.0177 0.236 Uiso 0.45 1 calc PR K 2
H98E H 1.4526 0.5644 1.0302 0.236 Uiso 0.45 1 calc PR K 2
H98F H 1.4738 0.5474 1.0240 0.236 Uiso 0.45 1 calc PR K 2
C99B C 1.4348(6) 0.5707(5) 0.9488(14) 0.156(15) Uiso 0.45 1 d PD K 2
H99D H 1.4198 0.5622 0.9523 0.234 Uiso 0.45 1 calc PR K 2
H99E H 1.4350 0.5769 0.9164 0.234 Uiso 0.45 1 calc PR K 2
H99F H 1.4347 0.5813 0.9738 0.234 Uiso 0.45 1 calc PR K 2
C601 C 1.23723(18) 0.56238(15) 0.9049(3) 0.058(3) Uani 1 1 d . . .
N601 N 1.25044(13) 0.54814(12) 0.9312(3) 0.054(2) Uani 1 1 d . . .
H601 H 1.2437 0.5439 0.9586 0.065 Uiso 1 1 calc R . .
O601 O 1.28431(10) 0.52756(9) 0.94639(19) 0.0516(15) Uani 1 1 d . . .
C602 C 1.26810(19) 0.56294(14) 0.8502(3) 0.058(3) Uani 1 1 d . . .
N602 N 1.21431(16) 0.56721(14) 0.9211(3) 0.076(3) Uani 1 1 d . . .
H60A H 1.2049 0.5757 0.9044 0.091 Uiso 1 1 calc R . .
H60B H 1.2087 0.5619 0.9485 0.091 Uiso 1 1 calc R . .
O602 O 1.27775(15) 0.60172(11) 0.7940(3) 0.088(2) Uani 1 1 d . . .
C603 C 1.28169(17) 0.54776(15) 0.8739(3) 0.054(3) Uani 1 1 d . . .
N603 N 1.24572(15) 0.57031(13) 0.8639(3) 0.062(2) Uani 1 1 d . . .
O603 O 1.24744(17) 0.57189(11) 0.7062(3) 0.092(3) Uani 1 1 d . . .
C604 C 1.27340(17) 0.54000(14) 0.9183(3) 0.052(2) Uani 1 1 d . . .
N604 N 1.30388(13) 0.54358(11) 0.8475(2) 0.0485(19) Uani 1 1 d . . .
O604 O 1.25016(15) 0.60557(12) 0.6946(3) 0.087(2) Uani 1 1 d . . .
C605 C 1.30234(19) 0.55597(15) 0.8093(3) 0.060(3) Uani 1 1 d . . .
H605 H 1.3148 0.5564 0.7845 0.072 Uiso 1 1 calc R . .
N605 N 1.28136(14) 0.56806(12) 0.8087(3) 0.056(2) Uani 1 1 d . . .
O605 O 1.2605(2) 0.63260(12) 0.8560(4) 0.123(3) Uani 1 1 d D . .
C606 C 1.2747(2) 0.58290(16) 0.7734(4) 0.074(3) Uani 1 1 d . . .
H606 H 1.2868 0.5817 0.7455 0.089 Uiso 1 1 calc R . .
C607 C 1.24876(19) 0.58119(15) 0.7535(3) 0.060(3) Uani 1 1 d . . .
H607 H 1.2372 0.5745 0.7773 0.072 Uiso 1 1 calc R . .
C608 C 1.2411(2) 0.60373(15) 0.7440(4) 0.074(3) Uani 1 1 d . . .
H608 H 1.2228 0.6065 0.7477 0.089 Uiso 1 1 calc R . .
C609 C 1.2454(2) 0.58743(18) 0.6683(4) 0.077(3) Uani 1 1 d . . .
C610 C 1.2204(2) 0.58706(19) 0.6464(5) 0.089(4) Uiso 1 1 d . . .
H61A H 1.2192 0.5976 0.6215 0.133 Uiso 1 1 calc R . .
H61B H 1.2077 0.5895 0.6718 0.133 Uiso 1 1 calc R . .
H61C H 1.2174 0.5738 0.6313 0.133 Uiso 1 1 calc R . .
C611 C 1.2671(2) 0.5836(2) 0.6322(5) 0.097(4) Uiso 1 1 d . . .
H61D H 1.2667 0.5938 0.6063 0.146 Uiso 1 1 calc R . .
H61E H 1.2653 0.5701 0.6178 0.146 Uiso 1 1 calc R . .
H61F H 1.2832 0.5844 0.6495 0.146 Uiso 1 1 calc R . .
C612 C 1.2577(2) 0.61602(18) 0.7781(4) 0.078(3) Uiso 1 1 d . . .
H612 H 1.2651 0.6279 0.7608 0.094 Uiso 1 1 calc R . .
Si27 Si 1.26216(15) 0.65673(7) 0.8667(2) 0.163(2) Uani 1 1 d DU . .
C613 C 1.2441(3) 0.6223(2) 0.8209(5) 0.098(4) Uiso 1 1 d . . .
H61G H 1.2365 0.6103 0.8367 0.118 Uiso 1 1 calc R . .
H61H H 1.2304 0.6315 0.8112 0.118 Uiso 1 1 calc R . .
C614 C 1.2569(7) 0.6597(5) 0.9351(10) 0.33(2) Uiso 1 1 d D . .
H61I H 1.2402 0.6545 0.9437 0.496 Uiso 1 1 calc R . .
H61J H 1.2578 0.6741 0.9438 0.496 Uiso 1 1 calc R . .
H61K H 1.2698 0.6522 0.9529 0.496 Uiso 1 1 calc R . .
C615 C 1.2344(6) 0.6700(5) 0.8448(14) 0.34(2) Uiso 1 1 d D . .
H61L H 1.2194 0.6637 0.8586 0.513 Uiso 1 1 calc R . .
H61M H 1.2338 0.6692 0.8091 0.513 Uiso 1 1 calc R . .
H61N H 1.2353 0.6842 0.8548 0.513 Uiso 1 1 calc R . .
C616 C 1.2907(4) 0.6650(5) 0.8526(11) 0.34(2) Uiso 1 1 d D . .
C617 C 1.3126(5) 0.6539(7) 0.8821(16) 0.48(4) Uiso 1 1 d D . .
H61O H 1.3083 0.6536 0.9169 0.719 Uiso 1 1 calc R . .
H61P H 1.3284 0.6612 0.8775 0.719 Uiso 1 1 calc R . .
H61Q H 1.3145 0.6400 0.8701 0.719 Uiso 1 1 calc R . .
C618 C 1.2941(7) 0.6882(4) 0.8732(15) 0.40(2) Uiso 1 1 d DU . .
H61R H 1.2901 0.6886 0.9081 0.594 Uiso 1 1 calc R . .
H61S H 1.2828 0.6973 0.8555 0.594 Uiso 1 1 calc R . .
H61T H 1.3115 0.6926 0.8684 0.594 Uiso 1 1 calc R . .
C619 C 1.2978(7) 0.6657(7) 0.7981(11) 0.43(3) Uiso 1 1 d DU . .
H61U H 1.2842 0.6720 0.7796 0.640 Uiso 1 1 calc R . .
H61V H 1.3006 0.6519 0.7861 0.640 Uiso 1 1 calc R . .
H61W H 1.3133 0.6736 0.7941 0.640 Uiso 1 1 calc R . .
Si28 Si 1.15720(11) 0.58613(8) 1.27776(15) 0.1272(17) Uani 1 1 d . . .
C621 C 1.1990(2) 0.51599(17) 1.1232(4) 0.070(3) Uani 1 1 d . . .
N621 N 1.21814(14) 0.51706(12) 1.0915(3) 0.056(2) Uani 1 1 d . . .
H621 H 1.2314 0.5095 1.0972 0.067 Uiso 1 1 calc R . .
O621 O 1.23743(11) 0.52933(10) 1.0233(2) 0.0638(17) Uani 1 1 d . . .
C622 C 1.17935(18) 0.53989(17) 1.0816(3) 0.065(3) Uani 1 1 d . . .
N622 N 1.20131(17) 0.50235(14) 1.1610(3) 0.077(3) Uani 1 1 d . . .
H62C H 1.1892 0.5012 1.1827 0.093 Uiso 1 1 calc R . .
H62D H 1.2149 0.4948 1.1633 0.093 Uiso 1 1 calc R . .
O622 O 1.14307(14) 0.56856(12) 1.1373(2) 0.079(2) Uani 1 1 d . . .
C623 C 1.19743(16) 0.54094(14) 1.0464(3) 0.050(2) Uani 1 1 d . . .
N623 N 1.17837(15) 0.52699(13) 1.1211(3) 0.066(2) Uani 1 1 d . . .
O623 O 1.10136(14) 0.53539(16) 1.0801(3) 0.112(3) Uani 1 1 d . . .
C624 C 1.21854(16) 0.52915(14) 1.0505(3) 0.050(2) Uani 1 1 d . . .
N624 N 1.19050(13) 0.55476(12) 1.0107(3) 0.053(2) Uani 1 1 d . . .
O624 O 1.08836(16) 0.55379(16) 1.1448(4) 0.117(3) Uani 1 1 d . . .
C625 C 1.1682(2) 0.56162(17) 1.0256(4) 0.075(3) Uani 1 1 d . . .
H625 H 1.1588 0.5715 1.0083 0.090 Uiso 1 1 calc R . .
N625 N 1.16035(16) 0.55298(13) 1.0685(3) 0.071(2) Uani 1 1 d . . .
O625 O 1.16346(17) 0.57006(13) 1.2314(3) 0.097(3) Uani 1 1 d . . .
C626 C 1.13700(19) 0.55768(17) 1.0952(4) 0.071(3) Uani 1 1 d . . .
H626 H 1.1261 0.5663 1.0740 0.085 Uiso 1 1 calc R . .
C627 C 1.1219(2) 0.5384(2) 1.1099(4) 0.081(3) Uani 1 1 d . . .
H627 H 1.1328 0.5261 1.1123 0.098 Uiso 1 1 calc R . .
C628 C 1.1125(2) 0.5457(2) 1.1601(4) 0.087(4) Uani 1 1 d . . .
H628 H 1.1108 0.5344 1.1842 0.104 Uiso 1 1 calc R . .
C629 C 1.0800(3) 0.5422(2) 1.1024(5) 0.117(5) Uani 1 1 d . . .
C630 C 1.0624(3) 0.5234(2) 1.1184(6) 0.118(5) Uiso 1 1 d . . .
H63A H 1.0475 0.5285 1.1353 0.178 Uiso 1 1 calc R . .
H63B H 1.0718 0.5145 1.1404 0.178 Uiso 1 1 calc R . .
H63C H 1.0573 0.5159 1.0894 0.178 Uiso 1 1 calc R . .
C631 C 1.0660(4) 0.5577(3) 1.0687(7) 0.156(7) Uiso 1 1 d . . .
H63D H 1.0507 0.5623 1.0850 0.234 Uiso 1 1 calc R . .
H63E H 1.0617 0.5511 1.0378 0.234 Uiso 1 1 calc R . .
H63F H 1.0770 0.5693 1.0624 0.234 Uiso 1 1 calc R . .
C632 C 1.1291(2) 0.56125(18) 1.1768(4) 0.077(3) Uiso 1 1 d . . .
H632 H 1.1187 0.5726 1.1900 0.093 Uiso 1 1 calc R . .
C633 C 1.1469(2) 0.55394(19) 1.2170(5) 0.087(4) Uiso 1 1 d . . .
H63G H 1.1370 0.5494 1.2455 0.104 Uiso 1 1 calc R . .
H63H H 1.1568 0.5423 1.2049 0.104 Uiso 1 1 calc R . .
C634 C 1.1292(3) 0.6034(3) 1.2655(6) 0.135(6) Uiso 1 1 d . . .
H63I H 1.1322 0.6113 1.2359 0.203 Uiso 1 1 calc R . .
H63J H 1.1268 0.6125 1.2932 0.203 Uiso 1 1 calc R . .
H63K H 1.1140 0.5951 1.2612 0.203 Uiso 1 1 calc R . .
C635 C 1.1537(5) 0.5709(4) 1.3331(8) 0.195(9) Uiso 1 1 d . . .
H63L H 1.1689 0.5627 1.3380 0.292 Uiso 1 1 calc R . .
H63M H 1.1392 0.5619 1.3297 0.292 Uiso 1 1 calc R . .
H63N H 1.1513 0.5798 1.3612 0.292 Uiso 1 1 calc R . .
C636 C 1.1847(3) 0.6033(2) 1.2826(6) 0.114(5) Uiso 1 1 d . . .
C637 C 1.1793(3) 0.6167(3) 1.3275(6) 0.131(5) Uiso 1 1 d . . .
H63O H 1.1771 0.6082 1.3564 0.197 Uiso 1 1 calc R . .
H63P H 1.1639 0.6245 1.3218 0.197 Uiso 1 1 calc R . .
H63Q H 1.1933 0.6260 1.3327 0.197 Uiso 1 1 calc R . .
C638 C 1.2071(4) 0.5900(3) 1.2928(8) 0.174(8) Uiso 1 1 d . . .
H63R H 1.2045 0.5826 1.3234 0.261 Uiso 1 1 calc R . .
H63S H 1.2222 0.5984 1.2958 0.261 Uiso 1 1 calc R . .
H63T H 1.2093 0.5804 1.2660 0.261 Uiso 1 1 calc R . .
C639 C 1.1890(3) 0.6140(3) 1.2351(6) 0.139(6) Uiso 1 1 d . . .
H63U H 1.1746 0.6228 1.2280 0.209 Uiso 1 1 calc R . .
H63V H 1.1908 0.6040 1.2089 0.209 Uiso 1 1 calc R . .
H63W H 1.2043 0.6221 1.2372 0.209 Uiso 1 1 calc R . .
C641 C 1.29608(18) 0.50536(16) 1.2325(3) 0.060(3) Uani 1 1 d . . .
N641 N 1.29473(13) 0.51762(11) 1.1918(3) 0.053(2) Uani 1 1 d . . .
H641 H 1.3077 0.5180 1.1719 0.064 Uiso 1 1 calc R . .
O641 O 1.27384(13) 0.53998(10) 1.1418(2) 0.0697(19) Uani 1 1 d . . .
C642 C 1.2585(2) 0.5151(2) 1.2539(4) 0.084(4) Uani 1 1 d . . .
N642 N 1.31738(15) 0.49496(14) 1.2374(3) 0.068(2) Uani 1 1 d . . .
H64A H 1.3197 0.4872 1.2631 0.082 Uiso 1 1 calc R . .
H64B H 1.3292 0.4959 1.2150 0.082 Uiso 1 1 calc R . .
O642 O 1.2227(3) 0.5210(2) 1.3576(6) 0.322(16) Uani 1 1 d D . .
C643 C 1.2549(2) 0.52850(19) 1.2157(4) 0.085(4) Uani 1 1 d . . .
N643 N 1.27906(16) 0.50406(14) 1.2648(3) 0.072(2) Uani 1 1 d . . .
O643 O 1.22923(17) 0.4774(2) 1.3709(3) 0.137(4) Uani 1 1 d . . .
C644 C 1.2750(2) 0.52877(17) 1.1811(4) 0.069(3) Uani 1 1 d . . .
N644 N 1.2319(2) 0.53760(18) 1.2167(4) 0.106(4) Uani 1 1 d . . .
O644 O 1.2599(3) 0.4892(3) 1.4190(5) 0.229(9) Uani 1 1 d . . .
C645 C 1.2219(3) 0.5292(3) 1.2577(6) 0.137(6) Uani 1 1 d . . .
H645 H 1.2055 0.5323 1.2691 0.164 Uiso 1 1 calc R . .
N645 N 1.2371(2) 0.5162(2) 1.2804(4) 0.120(4) Uani 1 1 d . . .
C646 C 1.2251(3) 0.5065(2) 1.3233(4) 0.174(9) Uani 1 1 d D . .
H646 H 1.2085 0.5003 1.3148 0.209 Uiso 1 1 calc R . .
C647 C 1.2440(2) 0.4902(2) 1.3434(4) 0.122(7) Uani 1 1 d D . .
H647 H 1.2540 0.4833 1.3175 0.146 Uiso 1 1 calc R . .
C648 C 1.2594(3) 0.5022(3) 1.3789(4) 0.255(16) Uani 1 1 d D . .
H648 H 1.2767 0.5045 1.3659 0.306 Uiso 1 1 calc R . .
C649 C 1.2444(3) 0.4725(4) 1.4138(6) 0.166(9) Uani 1 1 d . . .
C650 C 1.2582(4) 0.4528(6) 1.3985(7) 0.28(2) Uani 1 1 d . . .
H65A H 1.2745 0.4562 1.3844 0.415 Uiso 1 1 calc R . .
H65B H 1.2481 0.4456 1.3742 0.415 Uiso 1 1 calc R . .
H65C H 1.2606 0.4442 1.4272 0.415 Uiso 1 1 calc R . .
C651 C 1.2247(4) 0.4687(4) 1.4550(5) 0.211(12) Uani 1 1 d . . .
H65D H 1.2331 0.4686 1.4868 0.317 Uiso 1 1 calc R . .
H65E H 1.2165 0.4555 1.4496 0.317 Uiso 1 1 calc R . .
H65F H 1.2120 0.4794 1.4544 0.317 Uiso 1 1 calc R . .
C652 C 1.2453(4) 0.5224(3) 1.3849(6) 0.178(10) Uiso 1 1 d D . .
H652 H 1.2411 0.5244 1.4201 0.213 Uiso 1 1 calc R . .
C653 C 1.2578(5) 0.5413(3) 1.3659(14) 0.39(3) Uiso 1 1 d D . .
H65G H 1.2642 0.5391 1.3325 0.473 Uiso 1 1 calc R . .
H65H H 1.2456 0.5527 1.3651 0.473 Uiso 1 1 calc R . .
O645 O 1.2768(4) 0.5457(3) 1.3962(9) 0.292(10) Uiso 1 1 d D . .
Si29 Si 1.2928(2) 0.56531(18) 1.3767(4) 0.261(4) Uiso 1 1 d D . .
C654 C 1.2751(8) 0.5887(5) 1.4006(14) 0.38(2) Uiso 1 1 d D . .
H65I H 1.2866 0.6003 1.4016 0.564 Uiso 1 1 calc R . .
H65J H 1.2688 0.5860 1.4335 0.564 Uiso 1 1 calc R . .
H65K H 1.2610 0.5917 1.3788 0.564 Uiso 1 1 calc R . .
C655 C 1.3229(7) 0.5593(8) 1.4201(16) 0.49(4) Uiso 1 1 d D . .
H65I H 1.3384 0.5626 1.4025 0.729 Uiso 1 1 calc R . .
H65J H 1.3229 0.5450 1.4290 0.729 Uiso 1 1 calc R . .
H65K H 1.3219 0.5676 1.4498 0.729 Uiso 1 1 calc R . .
C656 C 1.3022(5) 0.5701(4) 1.3209(7) 0.260(14) Uiso 1 1 d D . .
C657 C 1.2828(6) 0.5752(6) 1.2796(10) 0.35(2) Uiso 1 1 d D . .
H65L H 1.2689 0.5656 1.2809 0.526 Uiso 1 1 calc R . .
H65M H 1.2911 0.5743 1.2477 0.526 Uiso 1 1 calc R . .
H65N H 1.2764 0.5890 1.2845 0.526 Uiso 1 1 calc R . .
C658 C 1.3199(5) 0.5532(4) 1.2930(9) 0.244(13) Uiso 1 1 d D . .
H65O H 1.3107 0.5404 1.2904 0.366 Uiso 1 1 calc R . .
H65P H 1.3354 0.5511 1.3117 0.366 Uiso 1 1 calc R . .
H65Q H 1.3242 0.5581 1.2602 0.366 Uiso 1 1 calc R . .
C659 C 1.3216(7) 0.5892(5) 1.3170(14) 0.43(3) Uiso 1 1 d D . .
H65R H 1.3178 0.5971 1.2875 0.642 Uiso 1 1 calc R . .
H65S H 1.3389 0.5842 1.3152 0.642 Uiso 1 1 calc R . .
H65T H 1.3197 0.5979 1.3458 0.642 Uiso 1 1 calc R . .
C661 C 1.38529(17) 0.51793(15) 1.0421(3) 0.056(3) Uani 1 1 d . . .
N661 N 1.36152(13) 0.52384(11) 1.0563(3) 0.0519(19) Uani 1 1 d . . .
H661 H 1.3534 0.5323 1.0373 0.062 Uiso 1 1 calc R . .
O661 O 1.32768(11) 0.52327(10) 1.1090(2) 0.0573(17) Uani 1 1 d . . .
C662 C 1.38856(17) 0.49915(14) 1.1113(4) 0.055(2) Uani 1 1 d . . .
N662 N 1.39360(14) 0.52436(13) 1.0000(3) 0.062(2) Uani 1 1 d . . .
H66A H 1.4086 0.5207 0.9897 0.075 Uiso 1 1 calc R . .
H66B H 1.3842 0.5324 0.9820 0.075 Uiso 1 1 calc R . .
O662 O 1.44001(13) 0.49362(11) 1.1722(3) 0.078(2) Uani 1 1 d . L .
C663 C 1.36476(16) 0.50369(15) 1.1264(3) 0.053(2) Uani 1 1 d . . .
N663 N 1.39995(13) 0.50568(13) 1.0688(3) 0.060(2) Uani 1 1 d . . .
O663 O 1.44782(13) 0.45358(11) 1.1069(4) 0.109(3) Uani 1 1 d . . .
C664 C 1.34924(16) 0.51712(15) 1.0997(3) 0.053(2) Uani 1 1 d . . .
N664 N 1.35957(14) 0.49477(13) 1.1715(3) 0.062(2) Uani 1 1 d . . .
O664 O 1.48027(13) 0.47505(11) 1.0955(4) 0.111(3) Uani 1 1 d . . .
C665 C 1.3810(2) 0.48469(18) 1.1798(4) 0.077(3) Uani 1 1 d . . .
H665 H 1.3835 0.4766 1.2081 0.092 Uiso 1 1 calc R . .
N665 N 1.39860(14) 0.48686(13) 1.1451(3) 0.064(2) Uani 1 1 d . L .
O665 O 1.45539(15) 0.53549(11) 1.1703(3) 0.091(2) Uani 1 1 d D . .
C666 C 1.42401(19) 0.47909(19) 1.1487(5) 0.082(3) Uani 1 1 d . . .
H666 H 1.4234 0.4669 1.1702 0.098 Uiso 1 1 calc R L .
C667 C 1.4362(2) 0.47302(18) 1.1028(5) 0.093(4) Uani 1 1 d . L .
H667 H 1.4245 0.4738 1.0743 0.112 Uiso 1 1 calc R . .
C668 C 1.45910(19) 0.48696(17) 1.0966(5) 0.083(3) Uani 1 1 d . L .
H668 H 1.4576 0.4947 1.0653 0.100 Uiso 1 1 calc R . .
C669 C 1.4759(5) 0.4549(4) 1.1379(11) 0.096(8) Uiso 0.50 1 d P L 1
C670 C 1.4903(3) 0.4400(2) 1.0979(6) 0.126(13) Uiso 0.50 1 d P L 1
H67A H 1.4830 0.4420 1.0655 0.189 Uiso 0.50 1 calc PR L 1
H67B H 1.4881 0.4258 1.1077 0.189 Uiso 0.50 1 calc PR L 1
H67C H 1.5082 0.4433 1.0971 0.189 Uiso 0.50 1 calc PR L 1
C671 C 1.4794(5) 0.4554(4) 1.1786(10) 0.098(8) Uiso 0.50 1 d P L 1
H67D H 1.4682 0.4653 1.1937 0.147 Uiso 0.50 1 calc PR L 1
H67E H 1.4969 0.4594 1.1846 0.147 Uiso 0.50 1 calc PR L 1
H67F H 1.4764 0.4421 1.1927 0.147 Uiso 0.50 1 calc PR L 1
C67' C 1.4903(3) 0.4400(2) 1.0979(6) 0.126(8) Uiso 0.50 1 d P L 2
H67G H 1.5049 0.4400 1.0764 0.189 Uiso 0.50 1 calc PR L 2
H67H H 1.4823 0.4266 1.0973 0.189 Uiso 0.50 1 calc PR L 2
H67I H 1.4956 0.4431 1.1313 0.189 Uiso 0.50 1 calc PR L 2
C66I C 1.4710(4) 0.4564(3) 1.0800(7) 0.061(5) Uiso 0.50 1 d P L 2
C66K C 1.4654(5) 0.4528(4) 1.0211(10) 0.105(8) Uiso 0.50 1 d P L 2
H66C H 1.4810 0.4547 1.0026 0.158 Uiso 0.50 1 calc PR L 2
H66D H 1.4528 0.4626 1.0099 0.158 Uiso 0.50 1 calc PR L 2
H66E H 1.4591 0.4390 1.0160 0.158 Uiso 0.50 1 calc PR L 2
C672 C 1.4582(2) 0.50155(17) 1.1395(4) 0.081(3) Uiso 1 1 d . . .
H672 H 1.4749 0.5011 1.1562 0.097 Uiso 1 1 calc R L .
C673 C 1.4523(2) 0.52340(17) 1.1280(4) 0.085(3) Uiso 1 1 d . L .
H67J H 1.4636 0.5283 1.1019 0.102 Uiso 1 1 calc R . .
H67K H 1.4348 0.5245 1.1161 0.102 Uiso 1 1 calc R . .
Si30 Si 1.43912(10) 0.55457(9) 1.1895(2) 0.151(2) Uani 1 1 d DU . .
C674 C 1.4580(4) 0.5670(3) 1.2349(7) 0.177(8) Uiso 1 1 d D . .
H67L H 1.4757 0.5661 1.2255 0.265 Uiso 1 1 calc R . .
H67M H 1.4556 0.5603 1.2665 0.265 Uiso 1 1 calc R . .
H67N H 1.4530 0.5812 1.2373 0.265 Uiso 1 1 calc R . .
C675 C 1.4392(5) 0.5723(3) 1.1337(7) 0.207(10) Uiso 1 1 d D . .
H67O H 1.4565 0.5749 1.1235 0.310 Uiso 1 1 calc R . .
H67P H 1.4312 0.5852 1.1425 0.310 Uiso 1 1 calc R . .
H67Q H 1.4299 0.5660 1.1069 0.310 Uiso 1 1 calc R . .
C676 C 1.4070(4) 0.5536(4) 1.1950(10) 0.279(15) Uiso 1 1 d DU . .
C677 C 1.4012(5) 0.5338(4) 1.2252(11) 0.302(17) Uiso 1 1 d DU . .
H67R H 1.4078 0.5220 1.2077 0.453 Uiso 1 1 calc R . .
H67S H 1.3830 0.5323 1.2290 0.453 Uiso 1 1 calc R . .
H67T H 1.4091 0.5347 1.2574 0.453 Uiso 1 1 calc R . .
C678 C 1.3930(5) 0.5532(4) 1.1437(9) 0.259(13) Uiso 1 1 d DU . .
H67U H 1.3996 0.5421 1.1239 0.388 Uiso 1 1 calc R . .
H67V H 1.3959 0.5661 1.1268 0.388 Uiso 1 1 calc R . .
H67W H 1.3750 0.5513 1.1489 0.388 Uiso 1 1 calc R . .
C679 C 1.3967(5) 0.5725(4) 1.2238(10) 0.253(13) Uiso 1 1 d DU . .
H67$ H 1.4017 0.5849 1.2069 0.379 Uiso 1 1 calc R . .
H67 H 1.4037 0.5725 1.2569 0.379 Uiso 1 1 calc R . .
H677 H 1.3784 0.5718 1.2255 0.379 Uiso 1 1 calc R . .
C681 C 1.3069(2) 0.58842(16) 0.9270(4) 0.074(3) Uani 1 1 d . . .
N681 N 1.30812(17) 0.57619(12) 0.9670(3) 0.067(2) Uani 1 1 d . . .
H681 H 1.2958 0.5770 0.9884 0.080 Uiso 1 1 calc R . .
O681 O 1.32664(12) 0.55097(10) 1.0127(2) 0.0643(18) Uani 1 1 d . . .
C682 C 1.3423(2) 0.57520(18) 0.8999(4) 0.074(3) Uani 1 1 d . . .
N682 N 1.2880(2) 0.59963(13) 0.9253(4) 0.093(3) Uani 1 1 d . . .
H68A H 1.2859 0.6080 0.9006 0.112 Uiso 1 1 calc R . .
H68B H 1.2767 0.5991 0.9487 0.112 Uiso 1 1 calc R . .
O682 O 1.3925(2) 0.5935(3) 0.8330(5) 0.182(6) Uani 1 1 d . . .
C683 C 1.3453(2) 0.56230(16) 0.9398(4) 0.071(3) Uani 1 1 d . . .
N683 N 1.3243(2) 0.58858(15) 0.8928(4) 0.089(3) Uani 1 1 d . . .
O683 O 1.3553(3) 0.59500(18) 0.7484(3) 0.153(5) Uani 1 1 d . . .
C684 C 1.3268(2) 0.56295(15) 0.9760(3) 0.064(3) Uani 1 1 d . . .
N684 N 1.36675(17) 0.55048(16) 0.9322(3) 0.081(3) Uani 1 1 d . . .
O684 O 1.3612(3) 0.62802(17) 0.7712(4) 0.158(5) Uani 1 1 d . . .
C685 C 1.3762(2) 0.55570(19) 0.8910(5) 0.088(4) Uani 1 1 d . . .
H685 H 1.3906 0.5497 0.8767 0.105 Uiso 1 1 calc R . .
N685 N 1.3626(2) 0.57097(16) 0.8704(4) 0.104(4) Uani 1 1 d . . .
O685 O 1.3901(4) 0.6165(3) 0.9184(6) 0.251(9) Uani 1 1 d D . .
C686 C 1.3703(3) 0.5807(3) 0.8198(5) 0.125(6) Uani 1 1 d . . .
H686 H 1.3752 0.5699 0.7958 0.150 Uiso 1 1 calc R . .
C687 C 1.3516(3) 0.5945(2) 0.7984(5) 0.115(5) Uani 1 1 d . . .
H687 H 1.3339 0.5915 0.8082 0.138 Uiso 1 1 calc R . .
C688 C 1.3612(4) 0.6153(3) 0.8161(6) 0.143(7) Uani 1 1 d . . .
H688 H 1.3497 0.6211 0.8413 0.171 Uiso 1 1 calc R . .
C689 C 1.3502(6) 0.6172(3) 0.7322(6) 0.184(11) Uani 1 1 d . . .
C690 C 1.3279(5) 0.6205(6) 0.7084(10) 0.28(2) Uani 1 1 d . . .
H69A H 1.3267 0.6116 0.6800 0.424 Uiso 1 1 calc R . .
H69B H 1.3271 0.6347 0.6977 0.424 Uiso 1 1 calc R . .
H69C H 1.3139 0.6177 0.7306 0.424 Uiso 1 1 calc R . .
C691 C 1.3752(5) 0.6163(4) 0.6883(9) 0.206(10) Uiso 1 1 d . . .
H69D H 1.3911 0.6196 0.7044 0.308 Uiso 1 1 calc R . .
H69E H 1.3719 0.6262 0.6624 0.308 Uiso 1 1 calc R . .
H69F H 1.3762 0.6027 0.6742 0.308 Uiso 1 1 calc R . .
C692 C 1.3871(3) 0.6123(3) 0.8370(6) 0.123(5) Uiso 1 1 d D . .
H692 H 1.3990 0.6197 0.8152 0.147 Uiso 1 1 calc R . .
C693 C 1.3856(7) 0.6244(5) 0.8850(8) 0.282(18) Uiso 1 1 d D . .
H69G H 1.3970 0.6362 0.8821 0.339 Uiso 1 1 calc R . .
H69H H 1.3683 0.6298 0.8880 0.339 Uiso 1 1 calc R . .
Si31 Si 1.3938(3) 0.6319(2) 0.9684(5) 0.334(7) Uiso 1 1 d DU . .
C694 C 1.3789(5) 0.6569(3) 0.9487(9) 0.225(11) Uiso 1 1 d D . .
H69G H 1.3890 0.6630 0.9225 0.337 Uiso 1 1 calc R . .
H69H H 1.3783 0.6662 0.9766 0.337 Uiso 1 1 calc R . .
H69I H 1.3618 0.6544 0.9368 0.337 Uiso 1 1 calc R . .
C695 C 1.4276(4) 0.6309(5) 0.9848(11) 0.268(14) Uiso 1 1 d D . .
H69J H 1.4375 0.6375 0.9592 0.401 Uiso 1 1 calc R . .
H69K H 1.4329 0.6168 0.9880 0.401 Uiso 1 1 calc R . .
H69L H 1.4303 0.6380 1.0159 0.401 Uiso 1 1 calc R . .
C696 C 1.3764(5) 0.6187(5) 1.0156(12) 0.48(4) Uiso 1 1 d D . .
C697 C 1.3849(5) 0.5958(4) 1.0180(11) 0.270(14) Uiso 1 1 d D . .
H69M H 1.4032 0.5951 1.0204 0.405 Uiso 1 1 calc R . .
H69N H 1.3794 0.5888 0.9884 0.405 Uiso 1 1 calc R . .
H69O H 1.3774 0.5894 1.0467 0.405 Uiso 1 1 calc R . .
C698 C 1.3478(4) 0.6208(5) 1.0122(12) 0.280(15) Uiso 1 1 d D . .
H69P H 1.3422 0.6168 0.9795 0.420 Uiso 1 1 calc R . .
H69Q H 1.3430 0.6349 1.0181 0.420 Uiso 1 1 calc R . .
H69R H 1.3398 0.6121 1.0367 0.420 Uiso 1 1 calc R . .
C699 C 1.3830(9) 0.6276(7) 1.0671(10) 0.63(5) Uiso 1 1 d DU . .
H69S H 1.4011 0.6264 1.0728 0.940 Uiso 1 1 calc R . .
H69T H 1.3739 0.6200 1.0923 0.940 Uiso 1 1 calc R . .
H69U H 1.3782 0.6419 1.0684 0.940 Uiso 1 1 calc R . .
C701 C 1.2184(2) 0.57783(18) 1.1154(4) 0.076(3) Uani 1 1 d . . .
N701 N 1.24098(15) 0.57072(12) 1.1012(3) 0.069(2) Uani 1 1 d . . .
H701 H 1.2485 0.5619 1.1202 0.083 Uiso 1 1 calc R . .
O701 O 1.27325(13) 0.56897(10) 1.0470(2) 0.0674(19) Uani 1 1 d . . .
C702 C 1.2164(3) 0.59773(19) 1.0499(5) 0.099(4) Uani 1 1 d D . .
N702 N 1.20931(18) 0.57040(15) 1.1559(4) 0.098(4) Uani 1 1 d . . .
H70D H 1.1949 0.5749 1.1674 0.118 Uiso 1 1 calc R . .
H70E H 1.2176 0.5609 1.1717 0.118 Uiso 1 1 calc R . .
O702 O 1.1903(2) 0.64426(16) 1.0328(7) 0.208(8) Uani 1 1 d D . .
C703 C 1.2383(2) 0.59044(16) 1.0327(4) 0.077(3) Uani 1 1 d D . .
N703 N 1.20588(18) 0.59171(16) 1.0931(4) 0.099(4) Uani 1 1 d . . .
O703 O 1.14049(18) 0.62364(17) 1.0408(3) 0.131(4) Uani 1 1 d . . .
C704 C 1.2533(2) 0.57662(15) 1.0579(4) 0.070(3) Uani 1 1 d . . .
N704 N 1.2444(2) 0.60121(17) 0.9887(4) 0.109(4) Uani 1 1 d . . .
O704 O 1.1461(3) 0.64043(19) 1.1097(4) 0.163(5) Uani 1 1 d . . .
C705 C 1.2251(3) 0.6121(2) 0.9810(6) 0.129(6) Uani 1 1 d D . .
H705 H 1.2235 0.6207 0.9534 0.155 Uiso 1 1 calc R . .
N705 N 1.2066(2) 0.61027(17) 1.0169(5) 0.119(4) Uani 1 1 d . . .
C706 C 1.1832(3) 0.6238(2) 1.0191(5) 0.164(9) Uani 1 1 d D . .
H706 H 1.1747 0.6239 0.9866 0.197 Uiso 1 1 calc R . .
C707 C 1.1639(2) 0.61741(18) 1.0596(5) 0.115(5) Uani 1 1 d D . .
H707 H 1.1648 0.6029 1.0700 0.138 Uiso 1 1 calc R . .
C708 C 1.1686(3) 0.6325(3) 1.0989(5) 0.260(19) Uani 1 1 d D . .
H708 H 1.1734 0.6244 1.1282 0.312 Uiso 1 1 calc R . .
C709 C 1.1277(3) 0.6313(3) 1.0818(5) 0.123(6) Uani 1 1 d . . .
C710 C 1.1143(4) 0.6140(3) 1.1078(7) 0.162(7) Uiso 1 1 d . . .
H71D H 1.1016 0.6082 1.0860 0.243 Uiso 1 1 calc R . .
H71E H 1.1061 0.6192 1.1373 0.243 Uiso 1 1 calc R . .
H71F H 1.1266 0.6036 1.1168 0.243 Uiso 1 1 calc R . .
C711 C 1.1100(4) 0.6481(3) 1.0650(7) 0.150(6) Uiso 1 1 d . . .
H71G H 1.0964 0.6423 1.0453 0.225 Uiso 1 1 calc R . .
H71H H 1.1194 0.6579 1.0453 0.225 Uiso 1 1 calc R . .
H71I H 1.1029 0.6549 1.0935 0.225 Uiso 1 1 calc R . .
O705 O 1.2274(3) 0.6496(2) 1.1117(5) 0.199(6) Uiso 1 1 d D . .
Si32 Si 1.25433(14) 0.64739(15) 1.1426(3) 0.205(3) Uani 1 1 d DU . .
C712 C 1.1922(4) 0.6445(3) 1.0850(8) 0.33(2) Uiso 1 1 d DU . .
H712 H 1.1926 0.6584 1.0991 0.402 Uiso 1 1 calc R . .
C713 C 1.2161(4) 0.6323(4) 1.0950(12) 0.58(4) Uiso 1 1 d DU . .
H71J H 1.2141 0.6217 1.1203 0.691 Uiso 1 1 calc R . .
H71K H 1.2240 0.6266 1.0653 0.691 Uiso 1 1 calc R . .
C714 C 1.2518(4) 0.6647(3) 1.1944(7) 0.199(9) Uiso 1 1 d D . .
H71L H 1.2378 0.6605 1.2152 0.299 Uiso 1 1 calc R . .
H71M H 1.2488 0.6785 1.1824 0.299 Uiso 1 1 calc R . .
H71N H 1.2674 0.6644 1.2133 0.299 Uiso 1 1 calc R . .
C715 C 1.2576(4) 0.6209(3) 1.1666(8) 0.192(9) Uiso 1 1 d D . .
H71O H 1.2441 0.6181 1.1900 0.289 Uiso 1 1 calc R . .
H71P H 1.2739 0.6194 1.1828 0.289 Uiso 1 1 calc R . .
H71Q H 1.2565 0.6113 1.1394 0.289 Uiso 1 1 calc R . .
C716 C 1.2793(4) 0.6520(3) 1.1000(8) 0.219(11) Uiso 1 1 d D . .
C717 C 1.2807(4) 0.6331(3) 1.0636(8) 0.216(11) Uiso 1 1 d D . .
H71R H 1.2842 0.6208 1.0823 0.325 Uiso 1 1 calc R . .
H71S H 1.2941 0.6353 1.0397 0.325 Uiso 1 1 calc R . .
H71T H 1.2646 0.6316 1.0466 0.325 Uiso 1 1 calc R . .
C718 C 1.2746(5) 0.6711(3) 1.0686(8) 0.225(11) Uiso 1 1 d D . .
H71U H 1.2587 0.6697 1.0510 0.337 Uiso 1 1 calc R . .
H71V H 1.2883 0.6727 1.0451 0.337 Uiso 1 1 calc R . .
H71W H 1.2739 0.6830 1.0898 0.337 Uiso 1 1 calc R . .
C719 C 1.3050(3) 0.6533(4) 1.1269(8) 0.205(10) Uiso 1 1 d D . .
H71$ H 1.3076 0.6410 1.1462 0.307 Uiso 1 1 calc R . .
H71 H 1.3050 0.6651 1.1486 0.307 Uiso 1 1 calc R . .
H717 H 1.3185 0.6547 1.1029 0.307 Uiso 1 1 calc R . .
N731 N 0.9694(3) 0.1131(2) 0.7783(6) 0.131(4) Uiso 1 1 d . . .
O731 O 0.9682(3) 0.0982(2) 0.8082(6) 0.188(5) Uiso 1 1 d . . .
O732 O 0.9536(2) 0.11683(16) 0.7492(4) 0.129(3) Uiso 1 1 d . . .
O733 O 0.97430(16) 0.15259(13) 0.7355(3) 0.101(3) Uiso 1 1 d . . .
N734 N 1.0566(3) 0.1593(3) 0.8021(6) 0.157(5) Uiso 1 1 d . . .
O734 O 1.0627(3) 0.1750(2) 0.7736(6) 0.182(5) Uiso 1 1 d . . .
O735 O 1.0716(3) 0.1553(2) 0.8351(5) 0.167(5) Uiso 1 1 d . . .
C731 C 0.9911(3) 0.1269(2) 0.7857(5) 0.100(4) Uiso 1 1 d . . .
C732 C 0.9929(2) 0.1450(2) 0.7615(5) 0.092(4) Uiso 1 1 d . . .
C733 C 1.0150(3) 0.1554(2) 0.7654(5) 0.098(4) Uiso 1 1 d . . .
H733 H 1.0178 0.1673 0.7464 0.117 Uiso 1 1 calc R . .
C734 C 1.0329(2) 0.14843(19) 0.7974(4) 0.085(3) Uiso 1 1 d . . .
C735 C 1.0311(3) 0.1305(3) 0.8241(6) 0.125(5) Uiso 1 1 d . . .
H735 H 1.0438 0.1268 0.8467 0.150 Uiso 1 1 calc R . .
C736 C 1.0125(4) 0.1194(3) 0.8177(7) 0.141(6) Uiso 1 1 d . . .
H736 H 1.0117 0.1064 0.8326 0.169 Uiso 1 1 calc R . .
N741 N 0.4293(4) 0.5331(3) 0.7542(8) 0.235(9) Uiso 1 1 d D . .
O741 O 0.4414(3) 0.5389(2) 0.7127(6) 0.190(5) Uiso 1 1 d D . .
O742 O 0.4249(3) 0.5451(3) 0.7847(6) 0.215(6) Uiso 1 1 d D . .
O743 O 0.3805(2) 0.52546(18) 0.7953(5) 0.161(4) Uiso 1 1 d D . .
N744 N 0.3851(2) 0.45807(16) 0.7365(4) 0.105(3) Uiso 1 1 d D . .
O744 O 0.3720(2) 0.45285(17) 0.7707(4) 0.136(4) Uiso 1 1 d D . .
O745 O 0.3870(3) 0.4459(2) 0.7016(5) 0.171(5) Uiso 1 1 d D . .
C741 C 0.4159(2) 0.51598(12) 0.7443(4) 0.124(5) Uiso 1 1 d GD . .
C742 C 0.3947(2) 0.51094(12) 0.7712(4) 0.153(7) Uiso 1 1 d GD . .
C743 C 0.38416(15) 0.49178(13) 0.7668(3) 0.095(4) Uiso 1 1 d GD . .
H743 H 0.3696 0.4883 0.7851 0.114 Uiso 1 1 calc R . .
C744 C 0.39490(17) 0.47766(11) 0.7355(3) 0.081(3) Uiso 1 1 d GD . .
C745 C 0.41614(18) 0.48269(14) 0.7087(3) 0.158(7) Uiso 1 1 d GD . .
H745 H 0.4235 0.4730 0.6873 0.190 Uiso 1 1 calc R . .
C746 C 0.42665(17) 0.50185(16) 0.7131(4) 0.133(5) Uiso 1 1 d GD . .
H746 H 0.4412 0.5053 0.6947 0.159 Uiso 1 1 calc R . .
N751 N 0.9397(2) 0.3366(2) 0.1991(5) 0.119(4) Uiso 1 1 d . . .
O751 O 0.9381(3) 0.3478(2) 0.1606(6) 0.187(5) Uiso 1 1 d . . .
O752 O 0.9361(2) 0.3181(2) 0.1974(4) 0.143(4) Uiso 1 1 d . . .
O753 O 0.96629(18) 0.31447(15) 0.2729(3) 0.112(3) Uiso 1 1 d . . .
N754 N 0.9807(3) 0.3767(2) 0.3572(6) 0.132(4) Uiso 1 1 d . . .
O754 O 0.9874(3) 0.3677(2) 0.3923(5) 0.166(5) Uiso 1 1 d . . .
O755 O 0.9793(3) 0.3953(2) 0.3598(5) 0.176(5) Uiso 1 1 d . . .
C751 C 0.9498(3) 0.3462(2) 0.2397(5) 0.098(4) Uiso 1 1 d . . .
C752 C 0.9625(3) 0.3344(2) 0.2770(5) 0.099(4) Uiso 1 1 d . . .
C753 C 0.9713(2) 0.3449(2) 0.3172(5) 0.091(4) Uiso 1 1 d . . .
H753 H 0.9788 0.3376 0.3434 0.109 Uiso 1 1 calc R . .
C754 C 0.9693(3) 0.3662(2) 0.3200(5) 0.103(4) Uiso 1 1 d . . .
C755 C 0.9563(3) 0.3776(2) 0.2828(5) 0.110(4) Uiso 1 1 d . . .
H755 H 0.9544 0.3919 0.2850 0.132 Uiso 1 1 calc R . .
C756 C 0.9471(3) 0.3669(2) 0.2445(5) 0.108(4) Uiso 1 1 d . . .
H756 H 0.9384 0.3740 0.2197 0.129 Uiso 1 1 calc R . .
N761 N 0.8460(3) 0.4238(2) 0.6915(5) 0.070(4) Uiso 0.64 1 d PD M 2
O761 O 0.8685(4) 0.4167(4) 0.6733(9) 0.217(10) Uiso 0.64 1 d PD M 2
O762 O 0.8381(4) 0.4388(3) 0.6750(8) 0.189(8) Uiso 0.64 1 d PD M 2
O763 O 0.8144(3) 0.4416(2) 0.7551(5) 0.109(4) Uiso 0.64 1 d PD M 2
N764 N 0.8169(4) 0.3833(3) 0.8568(6) 0.141(7) Uiso 0.64 1 d PD M 2
O764 O 0.8097(3) 0.3925(3) 0.8923(6) 0.129(5) Uiso 0.64 1 d PD M 2
O765 O 0.8212(4) 0.3638(3) 0.8587(8) 0.161(7) Uiso 0.64 1 d PD M 2
C761 C 0.8370(3) 0.4129(2) 0.7282(4) 0.123(8) Uiso 0.64 1 d PGD M 2
C762 C 0.8234(3) 0.42276(16) 0.7644(5) 0.113(7) Uiso 0.64 1 d PGD M 2
C763 C 0.8180(3) 0.41286(19) 0.8079(4) 0.083(5) Uiso 0.64 1 d PGD M 2
H763 H 0.8087 0.4196 0.8327 0.100 Uiso 0.64 1 calc PR M 2
C764 C 0.8262(3) 0.39314(19) 0.8152(4) 0.174(12) Uiso 0.64 1 d PGD M 2
C765 C 0.8398(3) 0.38332(15) 0.7790(5) 0.096(5) Uiso 0.64 1 d PGD M 2
H765 H 0.8455 0.3698 0.7840 0.115 Uiso 0.64 1 calc PR M 2
C766 C 0.8452(3) 0.39322(19) 0.7354(4) 0.100(5) Uiso 0.64 1 d PGD M 2
H766 H 0.8545 0.3865 0.7107 0.120 Uiso 0.64 1 calc PR M 2
N76K N 0.8283(7) 0.3629(5) 0.8636(11) 0.161(5) Uiso 0.36 1 d PD N 4
O76K O 0.8464(4) 0.3488(3) 0.8531(9) 0.106(7) Uiso 0.36 1 d PD N 4
O76L O 0.8149(5) 0.3600(4) 0.8971(9) 0.127(9) Uiso 0.36 1 d PD N 4
O76M O 0.8176(3) 0.4016(3) 0.8913(5) 0.056(4) Uiso 0.36 1 d PD N 4
N76N N 0.8322(3) 0.4261(2) 0.7305(5) 0.032(4) Uiso 0.36 1 d PD N 4
O76N O 0.8232(4) 0.4425(3) 0.7370(8) 0.079(6) Uiso 0.36 1 d PD N 4
O76O O 0.8387(8) 0.4218(5) 0.6863(9) 0.182(16) Uiso 0.36 1 d PD N 4
C76K C 0.8280(4) 0.3775(2) 0.8292(5) 0.074(9) Uiso 0.36 1 d PGD N 4
C76L C 0.8235(5) 0.3973(2) 0.8443(4) 0.113(5) Uiso 0.36 1 d PGD N 4
C76M C 0.8251(4) 0.41307(18) 0.8110(5) 0.083(5) Uiso 0.36 1 d PGD N 4
H76M H 0.8220 0.4266 0.8214 0.100 Uiso 0.36 1 calc PR N 4
C76N C 0.8312(3) 0.40914(17) 0.7626(5) 0.045(6) Uiso 0.36 1 d PGD N 4
C76O C 0.8358(3) 0.38940(19) 0.7476(4) 0.032(5) Uiso 0.36 1 d PGD N 4
H76O H 0.8400 0.3867 0.7145 0.038 Uiso 0.36 1 calc PR N 4
C76P C 0.8342(4) 0.37359(16) 0.7809(5) 0.067(8) Uiso 0.36 1 d PGD N 4
H76P H 0.8373 0.3601 0.7705 0.081 Uiso 0.36 1 calc PR N 4
N77K N 0.1430(4) 0.2167(3) 0.3524(8) 0.142(7) Uiso 0.65 1 d PDU O 4
O77K O 0.1669(5) 0.2218(5) 0.3382(12) 0.257(12) Uiso 0.65 1 d PDU O 4
O77L O 0.1311(3) 0.2276(2) 0.3778(6) 0.126(5) Uiso 0.65 1 d PD O 4
O77M O 0.1009(7) 0.2025(5) 0.3878(13) 0.300(14) Uiso 0.65 1 d PDU O 4
N77N N 0.0959(9) 0.1514(6) 0.2675(11) 0.32(2) Uiso 0.65 1 d PD O 4
O77N O 0.0848(11) 0.1378(7) 0.2881(16) 0.43(3) Uiso 0.65 1 d PD O 4
O77O O 0.0965(7) 0.1530(5) 0.2207(10) 0.268(12) Uiso 0.65 1 d PD O 4
C77K C 0.1337(4) 0.2000(3) 0.3321(7) 0.176(12) Uiso 0.65 1 d PGD O 4
C77L C 0.1129(4) 0.1915(3) 0.3546(6) 0.130(8) Uiso 0.65 1 d PGDU O 4
C77M C 0.1010(4) 0.1749(3) 0.3336(8) 0.233(18) Uiso 0.65 1 d PGD O 4
H77M H 0.0868 0.1690 0.3490 0.280 Uiso 0.65 1 calc PR O 4
C77N C 0.1100(5) 0.1669(4) 0.2900(9) 0.289(18) Uiso 0.65 1 d PGDU O 4
C77O C 0.1308(4) 0.1755(4) 0.2675(7) 0.153(10) Uiso 0.65 1 d PGDU O 4
H77O H 0.1369 0.1700 0.2377 0.184 Uiso 0.65 1 calc PR O 4
C77P C 0.1426(4) 0.1920(3) 0.2885(8) 0.182(12) Uiso 0.65 1 d PGDU O 4
H77P H 0.1569 0.1979 0.2731 0.218 Uiso 0.65 1 calc PR O 4
N77U N 0.0929(5) 0.1656(5) 0.3375(10) 0.134(11) Uiso 0.35 1 d PD . 2
O77U O 0.0856(7) 0.1517(5) 0.3032(11) 0.161(10) Uiso 0.35 1 d PD . 2
O77V O 0.0844(4) 0.1635(3) 0.3771(8) 0.090(7) Uiso 0.35 1 d PD . 2
O77W O 0.1052(9) 0.1946(9) 0.390(2) 0.300(12) Uiso 0.35 1 d PDU . 2
N77X N 0.1711(12) 0.2169(6) 0.3009(19) 0.27(2) Uiso 0.35 1 d PDU . 2
O77X O 0.1697(9) 0.2325(5) 0.3248(16) 0.198(14) Uiso 0.35 1 d PDU . 2
O77Y O 0.1854(10) 0.2166(7) 0.2633(18) 0.27(2) Uiso 0.35 1 d PDU . 2
C77U C 0.1161(6) 0.1734(6) 0.3286(12) 0.233(12) Uiso 0.35 1 d PGD . 2
C77V C 0.1247(5) 0.1864(5) 0.3647(10) 0.122(14) Uiso 0.35 1 d PGD . 2
C77W C 0.1446(6) 0.1995(5) 0.3551(11) 0.154(18) Uiso 0.35 1 d PGDU . 2
H77W H 0.1505 0.2084 0.3797 0.184 Uiso 0.35 1 calc PR . 2
C77X C 0.1558(6) 0.1995(5) 0.3093(13) 0.21(2) Uiso 0.35 1 d PGDU . 2
C77Y C 0.1472(7) 0.1865(6) 0.2731(12) 0.153(10) Uiso 0.35 1 d PGDU . 2
H77Y H 0.1549 0.1865 0.2418 0.184 Uiso 0.35 1 calc PR . 2
C77Z C 0.1273(8) 0.1734(7) 0.2828(13) 0.289(11) Uiso 0.35 1 d PGDU . 2
H77Z H 0.1215 0.1645 0.2581 0.346 Uiso 0.35 1 calc PR . 2
N781 N 1.1435(4) 0.5135(4) 0.3122(7) 0.123(8) Uiso 0.50 1 d PD P 1
O781 O 1.1285(4) 0.5119(4) 0.3533(7) 0.153(8) Uiso 0.50 1 d PD P 1
O782 O 1.1635(4) 0.5210(3) 0.3167(7) 0.129(7) Uiso 0.50 1 d PD P 1
O783 O 1.1719(3) 0.4961(3) 0.2399(7) 0.107(5) Uiso 0.50 1 d PD P 1
N784 N 1.0982(3) 0.4785(3) 0.1510(5) 0.069(5) Uiso 0.50 1 d PD P 1
O784 O 1.1099(3) 0.4755(3) 0.1141(6) 0.109(6) Uiso 0.50 1 d PD P 1
O785 O 1.0744(4) 0.4752(4) 0.1479(10) 0.159(9) Uiso 0.50 1 d PD P 1
C781 C 1.1324(3) 0.5050(3) 0.2735(6) 0.071(6) Uiso 0.50 1 d PD P 1
C782 C 1.1469(3) 0.4971(3) 0.2350(7) 0.077(6) Uiso 0.50 1 d PD P 1
C783 C 1.1350(3) 0.4878(4) 0.1960(7) 0.090(8) Uiso 0.50 1 d PD P 1
H783 H 1.1446 0.4811 0.1717 0.107 Uiso 0.50 1 calc PR P 1
C784 C 1.1085(3) 0.4885(4) 0.1924(7) 0.101(8) Uiso 0.50 1 d PD P 1
C785 C 1.0946(3) 0.4952(4) 0.2324(6) 0.083(7) Uiso 0.50 1 d PD P 1
H785 H 1.0769 0.4940 0.2319 0.099 Uiso 0.50 1 calc PR P 1
C786 C 1.1062(3) 0.5037(4) 0.2729(7) 0.103(8) Uiso 0.50 1 d PD P 1
H786 H 1.0965 0.5086 0.2995 0.124 Uiso 0.50 1 calc PR P 1
N78K N 1.0795(4) 0.4696(4) 0.1673(8) 0.134(9) Uiso 0.50 1 d PD Q 2
O78K O 1.0556(4) 0.4703(5) 0.1873(11) 0.205(12) Uiso 0.50 1 d PD Q 2
O78L O 1.0800(4) 0.4639(4) 0.1266(8) 0.154(8) Uiso 0.50 1 d PD Q 2
O78M O 1.1204(3) 0.4879(3) 0.1231(5) 0.087(5) Uiso 0.50 1 d PD Q 2
N78N N 1.1563(4) 0.5047(4) 0.2768(8) 0.135(9) Uiso 0.50 1 d PD Q 2
O78N O 1.1783(4) 0.5041(4) 0.2632(9) 0.156(8) Uiso 0.50 1 d PD Q 2
O78O O 1.1533(7) 0.5083(7) 0.3226(10) 0.249(16) Uiso 0.50 1 d PD Q 2
C78K C 1.0966(4) 0.4798(4) 0.1939(7) 0.113(9) Uiso 0.50 1 d PD Q 2
C78L C 1.1187(4) 0.4873(5) 0.1723(6) 0.126(10) Uiso 0.50 1 d PD Q 2
C78M C 1.1382(4) 0.4951(4) 0.2009(7) 0.088(8) Uiso 0.50 1 d PD Q 2
H78M H 1.1528 0.5004 0.1857 0.106 Uiso 0.50 1 calc PR Q 2
C78N C 1.1362(5) 0.4952(5) 0.2518(7) 0.127(11) Uiso 0.50 1 d PD Q 2
C78O C 1.1139(6) 0.4891(7) 0.2736(9) 0.201(19) Uiso 0.50 1 d PD Q 2
H78O H 1.1105 0.4921 0.3069 0.241 Uiso 0.50 1 calc PR Q 2
C78P C 1.0967(7) 0.4784(7) 0.2454(8) 0.21(2) Uiso 0.50 1 d PD Q 2
H78P H 1.0847 0.4699 0.2611 0.248 Uiso 0.50 1 calc PR Q 2
N791 N 0.8826(3) 0.3241(3) 0.8215(6) 0.103(5) Uiso 0.64 1 d PD R 2
O791 O 0.8749(6) 0.3434(4) 0.8348(12) 0.258(13) Uiso 0.64 1 d PD R 2
O792 O 0.9025(4) 0.3199(4) 0.8356(9) 0.198(9) Uiso 0.64 1 d PD R 2
O793 O 0.9030(2) 0.2958(2) 0.7602(6) 0.101(4) Uiso 0.64 1 d PD R 2
N794 N 0.8286(3) 0.2958(3) 0.6639(6) 0.137(7) Uiso 0.64 1 d PD R 2
O794 O 0.8391(3) 0.2842(2) 0.6353(5) 0.099(4) Uiso 0.64 1 d PD R 2
O795 O 0.8048(4) 0.2980(7) 0.6662(12) 0.256(7) Uiso 0.64 1 d PD R 2
C791 C 0.8697(3) 0.3179(3) 0.7824(5) 0.114(7) Uiso 0.64 1 d PGD R 2
C792 C 0.8804(2) 0.3044(3) 0.7496(7) 0.263(7) Uiso 0.64 1 d PGD R 2
C793 C 0.8661(3) 0.2965(3) 0.7117(6) 0.125(12) Uiso 0.64 1 d PGD R 2
H793 H 0.8734 0.2872 0.6893 0.150 Uiso 0.64 1 calc PR R 2
C794 C 0.8411(3) 0.3021(2) 0.7066(5) 0.112(7) Uiso 0.64 1 d PGD R 2
C795 C 0.8304(2) 0.3156(2) 0.7394(5) 0.107(7) Uiso 0.64 1 d PGD R 2
H795 H 0.8133 0.3194 0.7360 0.128 Uiso 0.64 1 calc PR R 2
C796 C 0.8447(3) 0.3235(2) 0.7773(5) 0.119(8) Uiso 0.64 1 d PGD R 2
H796 H 0.8374 0.3328 0.7997 0.143 Uiso 0.64 1 calc PR R 2
N79A N 0.7976(4) 0.2979(6) 0.6720(9) 0.094(9) Uiso 0.36 1 d PD S 1
O79A O 0.7783(6) 0.2921(7) 0.7028(13) 0.215(18) Uiso 0.36 1 d PD S 1
O79B O 0.7922(6) 0.2985(6) 0.6301(9) 0.156(12) Uiso 0.36 1 d PD S 1
O79C O 0.8436(4) 0.2934(4) 0.6271(6) 0.099(7) Uiso 0.36 1 d PD S 1
N79D N 0.8852(4) 0.3054(4) 0.7780(8) 0.091(8) Uiso 0.36 1 d PD S 1
O79D O 0.9056(4) 0.3039(4) 0.7575(10) 0.101(7) Uiso 0.36 1 d PD S 1
O79E O 0.8710(12) 0.3320(10) 0.857(2) 0.258(7) Uiso 0.36 1 d P T 1
C79A C 0.8188(3) 0.2990(4) 0.6976(6) 0.106(12) Uiso 0.36 1 d PGD S 1
C79B C 0.8421(3) 0.2946(4) 0.6771(5) 0.099(11) Uiso 0.36 1 d PGD S 1
C79C C 0.8639(3) 0.2978(4) 0.7039(6) 0.060(7) Uiso 0.36 1 d PGD S 1
H79G H 0.8798 0.2948 0.6899 0.072 Uiso 0.36 1 calc PR S 1
C79D C 0.8624(3) 0.3053(4) 0.7512(6) 0.091(10) Uiso 0.36 1 d PGD S 1
C79E C 0.8392(3) 0.3097(3) 0.7716(5) 0.074(8) Uiso 0.36 1 d PGD S 1
H79H H 0.8382 0.3149 0.8039 0.089 Uiso 0.36 1 calc PR S 1
C79F C 0.8174(3) 0.3066(4) 0.7448(6) 0.083(9) Uiso 0.36 1 d PGD S 1
H79I H 0.8015 0.3096 0.7588 0.100 Uiso 0.36 1 calc PR S 1
N801 N 0.2864(4) 0.3411(4) 1.1444(8) 0.21(2) Uiso 0.50 1 d P U 1
C801 C 0.2765(8) 0.3263(7) 1.1476(14) 0.143(12) Uiso 0.50 1 d P U 1
C802 C 0.2640(9) 0.3116(7) 1.1363(18) 0.185(17) Uiso 0.50 1 d P U 1
H80A H 0.2574 0.3135 1.1031 0.277 Uiso 0.50 1 calc PR U 1
H80B H 0.2500 0.3102 1.1592 0.277 Uiso 0.50 1 calc PR U 1
H80C H 0.2745 0.2995 1.1373 0.277 Uiso 0.50 1 calc PR U 1
N803 N 0.2864(4) 0.3411(4) 1.1444(8) 0.206(14) Uiso 0.50 1 d PD V 2
C803 C 0.2953(8) 0.3582(5) 1.1357(16) 0.163(14) Uiso 0.50 1 d PD V 2
C804 C 0.2958(4) 0.3821(3) 1.1444(8) 0.074(6) Uiso 0.50 1 d PD V 2
H80D H 0.3016 0.3889 1.1147 0.111 Uiso 0.50 1 calc PR V 2
H80E H 0.3071 0.3853 1.1715 0.111 Uiso 0.50 1 calc PR V 2
H80F H 0.2788 0.3868 1.1524 0.111 Uiso 0.50 1 calc PR V 2
O804 O 0.3128(4) 0.3960(3) 1.1462(8) 0.127(7) Uiso 0.50 1 d P W 3
N811 N 0.8690(3) 0.1630(2) 0.3569(6) 0.148(5) Uiso 1 1 d . . .
C811 C 0.8840(3) 0.1728(2) 0.3766(6) 0.111(4) Uiso 1 1 d . . .
C812 C 0.9017(3) 0.1842(2) 0.4056(5) 0.101(4) Uiso 1 1 d . . .
H81A H 0.8930 0.1904 0.4333 0.152 Uiso 1 1 calc R . .
H81B H 0.9093 0.1949 0.3854 0.152 Uiso 1 1 calc R . .
H81C H 0.9149 0.1752 0.4176 0.152 Uiso 1 1 calc R . .
N813 N 0.4716(6) 0.4972(5) 0.7842(11) 0.146(10) Uiso 0.50 1 d P . .
C813 C 0.4789(5) 0.4812(4) 0.7645(10) 0.098(8) Uiso 0.50 1 d P . .
C814 C 0.4936(6) 0.4634(4) 0.7407(11) 0.110(9) Uiso 0.50 1 d P . .
H81D H 0.4911 0.4636 0.7053 0.165 Uiso 0.50 1 calc PR . .
H81E H 0.4875 0.4506 0.7539 0.165 Uiso 0.50 1 calc PR . .
H81F H 0.5116 0.4648 0.7480 0.165 Uiso 0.50 1 calc PR . .
N820 N 0.5088(6) 0.4162(4) 0.7690(11) 0.139(9) Uiso 0.50 1 d P . .
C820 C 0.5289(5) 0.4123(4) 0.7592(10) 0.093(8) Uiso 0.50 1 d P . .
C821 C 0.5565(4) 0.4090(4) 0.7494(9) 0.077(6) Uiso 0.50 1 d P . .
H82C H 0.5653 0.4068 0.7804 0.116 Uiso 0.50 1 calc PR . .
H82D H 0.5635 0.4209 0.7331 0.116 Uiso 0.50 1 calc PR . .
H82E H 0.5587 0.3971 0.7284 0.116 Uiso 0.50 1 calc PR . .
N822 N 0.6963(6) 0.4058(5) 0.5329(12) 0.154(10) Uiso 0.50 1 d P . .
C822 C 0.7039(6) 0.3859(5) 0.5229(12) 0.123(10) Uiso 0.50 1 d P . .
C823 C 0.7136(8) 0.3691(6) 0.5032(15) 0.159(14) Uiso 0.50 1 d P . .
H82F H 0.7060 0.3667 0.4711 0.238 Uiso 0.50 1 calc PR . .
H82G H 0.7101 0.3575 0.5245 0.238 Uiso 0.50 1 calc PR . .
H82H H 0.7318 0.3707 0.4995 0.238 Uiso 0.50 1 calc PR . .
N824 N 0.6969(5) 0.0876(4) 0.1652(9) 0.103(7) Uiso 0.50 1 d PD X 1
C824 C 0.6894(7) 0.0998(5) 0.1998(13) 0.140(12) Uiso 0.50 1 d PD X 1
C825 C 0.6893(11) 0.1198(6) 0.2218(19) 0.23(2) Uiso 0.50 1 d PD X 1
H82I H 0.6803 0.1293 0.2005 0.351 Uiso 0.50 1 calc PR X 1
H82J H 0.7067 0.1245 0.2260 0.351 Uiso 0.50 1 calc PR X 1
H82K H 0.6810 0.1193 0.2537 0.351 Uiso 0.50 1 calc PR X 1
O824 O 0.7032(15) 0.0912(13) 0.186(3) 0.38(3) Uiso 0.50 1 d P Y 2
N826 N 0.6640(10) 0.1491(8) 0.3173(19) 0.122(16) Uiso 0.25 1 d P . .
C826 C 0.6921(13) 0.1742(11) 0.336(3) 0.12(2) Uiso 0.25 1 d P . .
C827 C 0.6944(14) 0.1872(12) 0.357(3) 0.14(2) Uiso 0.25 1 d P . .
H82I H 0.7025 0.1976 0.3365 0.208 Uiso 0.25 1 calc PR . .
H82J H 0.7049 0.1843 0.3851 0.208 Uiso 0.25 1 calc PR . .
H82K H 0.6779 0.1921 0.3675 0.208 Uiso 0.25 1 calc PR . .
N828 N 0.9436(6) 0.3489(5) 0.9697(11) 0.147(10) Uiso 0.50 1 d P . .
C828 C 0.9280(6) 0.3405(5) 0.9585(11) 0.111(9) Uiso 0.50 1 d P . .
C829 C 0.9082(8) 0.3246(7) 0.9480(16) 0.176(16) Uiso 0.50 1 d P . .
H82L H 0.9165 0.3118 0.9397 0.265 Uiso 0.50 1 calc PR . .
H82M H 0.8978 0.3290 0.9206 0.265 Uiso 0.50 1 calc PR . .
H82N H 0.8977 0.3227 0.9770 0.265 Uiso 0.50 1 calc PR . .
N830 N 0.7729(3) 0.3929(3) 0.5279(6) 0.168(6) Uiso 1 1 d D . .
C830 C 0.7800(4) 0.3991(3) 0.4919(7) 0.142(6) Uiso 1 1 d D . .
C831 C 0.7847(6) 0.4053(4) 0.4385(8) 0.236(12) Uiso 1 1 d D . .
H83A H 0.7989 0.3975 0.4255 0.353 Uiso 1 1 calc R . .
H83B H 0.7886 0.4197 0.4369 0.353 Uiso 1 1 calc R . .
H83C H 0.7696 0.4024 0.4191 0.353 Uiso 1 1 calc R . .
N832 N 0.8741(5) 0.2336(4) 0.0349(9) 0.182(9) Uiso 0.75 1 d P . .
C832 C 0.8614(5) 0.2464(4) 0.0435(9) 0.139(8) Uiso 0.75 1 d P . .
C833 C 0.8622(9) 0.2638(7) 0.0685(17) 0.27(2) Uiso 0.75 1 d P . .
H83D H 0.8536 0.2621 0.0998 0.409 Uiso 0.75 1 calc PR . .
H83E H 0.8538 0.2745 0.0496 0.409 Uiso 0.75 1 calc PR . .
H83F H 0.8797 0.2676 0.0743 0.409 Uiso 0.75 1 calc PR . .
N834 N 0.7475(5) 0.3625(4) 0.3662(9) 0.114(7) Uiso 0.50 1 d P . .
C834 C 0.7492(5) 0.3477(5) 0.3517(10) 0.101(8) Uiso 0.50 1 d P . .
C835 C 0.7465(5) 0.3258(4) 0.3368(9) 0.085(7) Uiso 0.50 1 d P . .
H83D H 0.7424 0.3176 0.3656 0.128 Uiso 0.50 1 calc PR . .
H83E H 0.7624 0.3210 0.3227 0.128 Uiso 0.50 1 calc PR . .
H83F H 0.7331 0.3245 0.3126 0.128 Uiso 0.50 1 calc PR . .
N836 N 0.7754(5) 0.3469(4) 0.7117(10) 0.120(8) Uiso 0.50 1 d P . .
C836 C 0.7687(5) 0.3499(4) 0.6769(11) 0.094(8) Uiso 0.50 1 d P . .
C837 C 0.7574(6) 0.3525(5) 0.6274(11) 0.114(9) Uiso 0.50 1 d P . .
H83G H 0.7554 0.3392 0.6119 0.171 Uiso 0.50 1 calc PR . .
H83H H 0.7684 0.3610 0.6074 0.171 Uiso 0.50 1 calc PR . .
H83I H 0.7409 0.3590 0.6305 0.171 Uiso 0.50 1 calc PR . .
N838 N 0.8351(8) 0.4314(6) 0.4952(16) 0.186(13) Uiso 0.50 1 d P . .
C838 C 0.8405(6) 0.4363(5) 0.5305(14) 0.110(9) Uiso 0.50 1 d P . .
C839 C 0.8394(7) 0.4405(5) 0.5714(14) 0.136(11) Uiso 0.50 1 d P . .
H83J H 0.8400 0.4552 0.5750 0.203 Uiso 0.50 1 calc PR . .
H83K H 0.8535 0.4344 0.5888 0.203 Uiso 0.50 1 calc PR . .
H83L H 0.8236 0.4354 0.5850 0.203 Uiso 0.50 1 calc PR . .
N840 N 0.9009(7) 0.3013(5) 0.0694(13) 0.170(12) Uiso 0.50 1 d P . .
C840 C 0.9240(7) 0.3035(5) 0.0764(13) 0.129(11) Uiso 0.50 1 d P . .
C841 C 0.9496(7) 0.3073(5) 0.0747(13) 0.135(11) Uiso 0.50 1 d P . .
H84A H 0.9565 0.3021 0.0440 0.203 Uiso 0.50 1 calc PR . .
H84B H 0.9579 0.3005 0.1022 0.203 Uiso 0.50 1 calc PR . .
H84C H 0.9526 0.3219 0.0767 0.203 Uiso 0.50 1 calc PR . .
N842 N 1.1783(4) 0.0752(3) 0.8748(8) 0.098(6) Uiso 0.50 1 d PD Z 1
C842 C 1.1695(9) 0.0871(6) 0.8448(15) 0.150(13) Uiso 0.50 1 d PD Z 1
C843 C 1.1565(6) 0.0994(4) 0.8148(10) 0.113(9) Uiso 0.50 1 d PD Z 1
H84D H 1.1448 0.0913 0.7951 0.169 Uiso 0.50 1 calc PR Z 1
H84E H 1.1682 0.1066 0.7933 0.169 Uiso 0.50 1 calc PR Z 1
H84F H 1.1470 0.1092 0.8343 0.169 Uiso 0.50 1 calc PR Z 1
O843 O 1.1697(12) 0.0965(8) 0.846(2) 0.29(2) Uiso 0.50 1 d P A 2
N844 N 0.9046(6) 0.0922(5) 0.7697(12) 0.174(12) Uiso 0.50 1 d PD B 1
C844 C 0.8884(9) 0.0836(8) 0.7984(18) 0.22(2) Uiso 0.50 1 d PD B 1
C845 C 0.8763(6) 0.0693(5) 0.8276(11) 0.110(9) Uiso 0.50 1 d PD B 1
H84G H 0.8597 0.0664 0.8141 0.165 Uiso 0.50 1 calc PR B 1
H84H H 0.8746 0.0747 0.8608 0.165 Uiso 0.50 1 calc PR B 1
H84I H 0.8863 0.0569 0.8284 0.165 Uiso 0.50 1 calc PR B 1
O845 O 0.8620(6) 0.0830(5) 0.8282(11) 0.178(10) Uiso 0.50 1 d P C 2
N846 N 1.0190(5) 0.3883(4) 0.2466(9) 0.115(7) Uiso 0.50 1 d PD . .
C846 C 1.0136(6) 0.3819(5) 0.2065(11) 0.123(10) Uiso 0.50 1 d PD . .
C847 C 1.0039(8) 0.3783(6) 0.1627(11) 0.163(14) Uiso 0.50 1 d PD . .
H84J H 0.9894 0.3693 0.1659 0.244 Uiso 0.50 1 calc PR . .
H84K H 1.0166 0.3718 0.1420 0.244 Uiso 0.50 1 calc PR . .
H84L H 0.9986 0.3910 0.1478 0.244 Uiso 0.50 1 calc PR . .
C848 C 0.9452(6) 0.1870(5) 1.0182(14) 0.134(11) Uiso 0.50 1 d P V .
H848 H 0.9495 0.1870 0.9827 0.160 Uiso 0.50 1 calc PR . .
Cl84 Cl 0.9197(3) 0.2024(2) 1.0167(6) 0.219(6) Uiso 0.50 1 d P . .
Cl85 Cl 0.9401(3) 0.1625(3) 1.0261(6) 0.218(6) Uiso 0.50 1 d P . .
Cl86 Cl 0.9731(3) 0.1960(3) 1.0416(7) 0.238(6) Uiso 0.50 1 d P . .
N850 N 0.4985(8) 0.5327(6) 0.5803(14) 0.195(14) Uiso 0.50 1 d PD . .
C850 C 0.5149(8) 0.5278(7) 0.6074(17) 0.178(16) Uiso 0.50 1 d PD . .
C851 C 0.5213(11) 0.5183(9) 0.6542(19) 0.26(3) Uiso 0.50 1 d PD . .
H85A H 0.5077 0.5205 0.6776 0.391 Uiso 0.50 1 calc PR . .
H85B H 0.5368 0.5242 0.6668 0.391 Uiso 0.50 1 calc PR . .
H85C H 0.5236 0.5037 0.6494 0.391 Uiso 0.50 1 calc PR . .
O851 O 0.5876(4) 0.1848(3) 0.3289(8) 0.128(7) Uiso 0.50 1 d P D 1
O852 O 0.6024(13) 0.1764(11) 0.286(3) 0.21(3) Uiso 0.25 1 d P E 2
O853 O 0.6165(17) 0.1519(14) 0.224(3) 0.27(4) Uiso 0.25 1 d P . .
N856 N 0.6246(7) 0.1742(6) 0.3958(15) 0.191(14) Uiso 0.50 1 d P . .
C856 C 0.6397(8) 0.1907(7) 0.4132(15) 0.151(13) Uiso 0.50 1 d P . .
C857 C 0.6530(7) 0.2056(5) 0.4055(13) 0.131(11) Uiso 0.50 1 d P . .
H85D H 0.6677 0.2016 0.3864 0.197 Uiso 0.50 1 calc PR . .
H85E H 0.6585 0.2114 0.4367 0.197 Uiso 0.50 1 calc PR . .
H85F H 0.6433 0.2158 0.3874 0.197 Uiso 0.50 1 calc PR . .
O854 O 0.7982(15) 0.2406(11) 0.962(3) 0.28(3) Uiso 0.33 1 d P . .
O855 O 0.8196(13) 0.2444(9) 0.940(2) 0.24(2) Uiso 0.33 1 d P . .
O856 O 0.7990(12) 0.2425(9) 0.891(2) 0.24(2) Uiso 0.33 1 d P . .
N862 N 1.1830(9) 0.5231(6) 0.4346(17) 0.185(13) Uiso 0.50 1 d P . .
C862 C 1.1785(12) 0.5127(9) 0.435(2) 0.197(19) Uiso 0.50 1 d P . .
C863 C 1.1640(7) 0.4958(6) 0.4486(14) 0.152(13) Uiso 0.50 1 d P . .
H86A H 1.1661 0.4934 0.4837 0.228 Uiso 0.50 1 calc PR . .
H86B H 1.1697 0.4838 0.4305 0.228 Uiso 0.50 1 calc PR . .
H86C H 1.1463 0.4983 0.4413 0.228 Uiso 0.50 1 calc PR . .
N864 N 0.7444(17) 0.2205(14) 0.073(3) 0.22(3) Uiso 0.25 1 d P F 1
C864 C 0.7491(13) 0.2170(12) 0.008(3) 0.13(2) Uiso 0.25 1 d P F 1
C865 C 0.7412(16) 0.2069(13) -0.024(3) 0.16(3) Uiso 0.25 1 d P F 1
H86D H 0.7415 0.1926 -0.0140 0.246 Uiso 0.25 1 calc PR F 1
H86E H 0.7517 0.2087 -0.0529 0.246 Uiso 0.25 1 calc PR F 1
H86F H 0.7239 0.2109 -0.0313 0.246 Uiso 0.25 1 calc PR F 1
O864 O 0.7564(16) 0.2358(14) 0.005(3) 0.25(3) Uiso 0.25 1 d P G 2
N868 N 0.9306(6) 0.0369(5) 0.7340(11) 0.148(10) Uiso 0.50 1 d PD H 2
C868 C 0.9412(8) 0.0222(6) 0.7190(16) 0.167(15) Uiso 0.50 1 d PD H 2
C869 C 0.9587(13) 0.0079(9) 0.707(3) 0.31(4) Uiso 0.50 1 d PD H 2
H86D H 0.9756 0.0134 0.7114 0.460 Uiso 0.50 1 calc PR H 2
H86E H 0.9565 0.0040 0.6723 0.460 Uiso 0.50 1 calc PR H 2
H86F H 0.9566 -0.0041 0.7274 0.460 Uiso 0.50 1 calc PR H 2
O869 O 1.4842(13) 0.4646(10) 1.220(2) 0.20(2) Uiso 0.25 1 d P I 3
N870 N 1.0944(13) 0.5342(10) 1.291(3) 0.17(2) Uiso 0.25 1 d PD J 2
C870 C 1.0818(12) 0.5493(10) 1.285(2) 0.12(2) Uiso 0.25 1 d PD J 2
C871 C 1.0631(16) 0.5629(12) 1.281(4) 0.19(4) Uiso 0.25 1 d PD J 2
H87A H 1.0570 0.5662 1.3142 0.290 Uiso 0.25 1 calc PR J 2
H87B H 1.0494 0.5572 1.2620 0.290 Uiso 0.25 1 calc PR J 2
H87C H 1.0694 0.5752 1.2657 0.290 Uiso 0.25 1 calc PR J 2
N872 N 1.0098(8) 0.4464(7) 0.1150(17) 0.223(17) Uiso 0.50 1 d PD K 1
C872 C 1.0250(8) 0.4558(6) 0.0894(14) 0.147(12) Uiso 0.50 1 d PD K 1
C873 C 1.0527(10) 0.4594(12) 0.091(3) 0.33(4) Uiso 0.50 1 d PD K 1
H87D H 1.0560 0.4731 0.1031 0.496 Uiso 0.50 1 calc PR K 1
H87E H 1.0597 0.4580 0.0581 0.496 Uiso 0.50 1 calc PR K 1
H87F H 1.0606 0.4495 0.1128 0.496 Uiso 0.50 1 calc PR K 1
N874 N 1.0874(8) 0.4479(9) 0.275(2) 0.137(18) Uiso 0.25 1 d PD L 2
C874 C 1.0672(9) 0.4470(7) 0.2538(16) 0.084(14) Uiso 0.25 1 d PD L 2
C875 C 1.0408(9) 0.4415(12) 0.258(3) 0.16(3) Uiso 0.25 1 d PD L 2
H87G H 1.0393 0.4267 0.2596 0.234 Uiso 0.25 1 calc PR L 2
H87H H 1.0316 0.4465 0.2294 0.234 Uiso 0.25 1 calc PR L 2
H87I H 1.0337 0.4475 0.2876 0.234 Uiso 0.25 1 calc PR L 2
N876 N 1.0065(11) 0.4748(8) 0.598(2) 0.137(18) Uiso 0.25 1 d PD M 1
C876 C 0.9983(14) 0.4686(13) 0.636(3) 0.17(3) Uiso 0.25 1 d PD M 1
C877 C 1.0004(16) 0.4576(13) 0.680(2) 0.18(3) Uiso 0.25 1 d PD M 1
H87J H 0.9956 0.4435 0.6738 0.263 Uiso 0.25 1 calc PR M 1
H87K H 0.9893 0.4635 0.7044 0.263 Uiso 0.25 1 calc PR M 1
H87L H 1.0178 0.4581 0.6913 0.263 Uiso 0.25 1 calc PR M 1
O876 O 1.0265(12) 0.5256(10) 0.572(2) 0.20(2) Uiso 0.25 1 d P N 2
O877 O 1.0275(13) 0.4804(11) 0.719(3) 0.22(3) Uiso 0.25 1 d P O 3
N878 N 1.0195(12) 0.4104(12) 0.938(3) 0.18(3) Uiso 0.25 1 d PD . .
C878 C 1.0063(13) 0.4158(12) 0.973(2) 0.16(3) Uiso 0.25 1 d PD . .
C879 C 0.9826(12) 0.4199(11) 0.993(2) 0.14(2) Uiso 0.25 1 d PD . .
H87D H 0.9803 0.4346 0.9953 0.212 Uiso 0.25 1 calc PR . .
H87E H 0.9814 0.4138 1.0252 0.212 Uiso 0.25 1 calc PR . .
H87F H 0.9696 0.4143 0.9715 0.212 Uiso 0.25 1 calc PR . .
N880 N 1.0099(11) 0.4623(3) 0.829(2) 0.143(19) Uiso 0.25 1 d PD P 1
C880 C 1.0042(12) 0.4790(5) 0.8144(19) 0.105(17) Uiso 0.25 1 d PD P 1
C881 C 1.0000 0.5000 0.825(2) 0.17(2) Uiso 0.50 2 d SPD P 1
H88A H 0.9937 0.5069 0.7959 0.252 Uiso 0.25 1 calc PR P 1
H88B H 1.0158 0.5063 0.8355 0.252 Uiso 0.25 1 calc PR P 1
H88C H 0.9876 0.5012 0.8514 0.252 Uiso 0.25 1 calc PR P 1
O880 O 1.0012(8) 0.4847(6) 0.8396(15) 0.235(15) Uiso 0.50 1 d P Q 2
N882 N 0.8281(10) 0.2899(6) -0.049(2) 0.130(17) Uiso 0.25 1 d PD R 1
C882 C 0.8370(8) 0.3058(6) -0.0368(16) 0.16(5) Uiso 0.25 1 d PD R 1
C883 C 0.8378(11) 0.3274(6) -0.047(2) 0.108(17) Uiso 0.25 1 d PD R 1
H88D H 0.8403 0.3296 -0.0817 0.162 Uiso 0.25 1 calc PR R 1
H88E H 0.8516 0.3336 -0.0285 0.162 Uiso 0.25 1 calc PR R 1
H88F H 0.8219 0.3336 -0.0366 0.162 Uiso 0.25 1 calc PR R 1
N884 N 0.8244(12) 0.3131(11) -0.068(2) 0.18(3) Uiso 0.25 1 d PD S 2
C884 C 0.8370(8) 0.3058(6) -0.0368(16) 0.16(5) Uiso 0.25 1 d PD S 2
C885 C 0.8548(18) 0.2976(17) -0.007(3) 0.24(5) Uiso 0.25 1 d PD S 2
H88G H 0.8715 0.3015 -0.0191 0.355 Uiso 0.25 1 calc PR S 2
H88H H 0.8533 0.2829 -0.0075 0.355 Uiso 0.25 1 calc PR S 2
H88I H 0.8525 0.3027 0.0261 0.355 Uiso 0.25 1 calc PR S 2
O887 O 0.6612(8) 0.2849(6) 0.1093(15) 0.124(13) Uiso 0.25 1 d P . .
O888 O 0.8060(12) 0.2573(10) 0.115(2) 0.19(2) Uiso 0.25 1 d P . .
O889 O 0.6539(10) 0.2931(8) 0.033(2) 0.163(18) Uiso 0.25 1 d P . .
O891 O 1.1253(9) 0.2121(7) 0.0909(18) 0.148(15) Uiso 0.25 1 d P . .
O892 O 0.7375(17) 0.2619(14) -0.016(3) 0.27(4) Uiso 0.25 1 d P . .
O893 O 0.7916(12) 0.2946(10) 0.065(2) 0.19(2) Uiso 0.25 1 d P . .
O894 O 1.0000 0.5000 0.364(2) 0.25(2) Uiso 0.50 2 d SP . .
O895 O 1.0462(18) 0.5172(14) 0.533(3) 0.27(4) Uiso 0.25 1 d P . .
O897 O 1.0972(10) 0.4604(8) 0.3596(19) 0.159(17) Uiso 0.25 1 d P . .
O898 O 1.0351(14) 0.6181(11) 1.062(3) 0.22(3) Uiso 0.25 1 d P . .
N886 N 1.0117(8) 0.1557(6) 0.9454(14) 0.194(14) Uiso 0.50 1 d PD T 1
C886 C 1.0018(8) 0.1427(6) 0.9712(16) 0.175(16) Uiso 0.50 1 d PD T 1
C887 C 1.0009(8) 0.1256(6) 1.0059(15) 0.179(16) Uiso 0.50 1 d PD T 1
H88J H 0.9885 0.1285 1.0314 0.268 Uiso 0.50 1 calc PR T 1
H88K H 1.0174 0.1238 1.0208 0.268 Uiso 0.50 1 calc PR T 1
H88L H 0.9961 0.1132 0.9885 0.268 Uiso 0.50 1 calc PR T 1
O886 O 1.0138(6) 0.1087(5) 0.9389(12) 0.096(10) Uiso 0.25 1 d P U 2
O887 O 0.9557(8) 0.1591(6) 1.0468(14) 0.109(11) Uiso 0.25 1 d P V 2
N866 N 1.3406(9) 0.5326(7) 1.5088(17) 0.108(14) Uiso 0.25 1 d P . 1
C866 C 1.1391(12) 0.0464(10) 0.498(2) 0.117(19) Uiso 0.25 1 d P . 1
C867 C 1.1197(14) 0.0530(11) 0.529(3) 0.14(2) Uiso 0.25 1 d P W 1
H86G H 1.1067 0.0599 0.5093 0.217 Uiso 0.25 1 calc PR W 1
H86H H 1.1265 0.0625 0.5529 0.217 Uiso 0.25 1 calc PR W 1
H86I H 1.1122 0.0414 0.5454 0.217 Uiso 0.25 1 calc PR W 1
O867 O 1.0977(13) 0.0445(11) 0.567(3) 0.21(2) Uiso 0.25 1 d P X 2
N903 N 0.6061(12) 0.4910(10) 0.573(2) 0.15(2) Uiso 0.25 1 d P Y 1
C903 C 0.5812(15) 0.5021(13) 0.552(3) 0.25(6) Uiso 0.25 1 d P Y 1
C904 C 0.5811(14) 0.5193(12) 0.538(3) 0.14(2) Uiso 0.25 1 d P Y 1
H90D H 0.5980 0.5250 0.5410 0.205 Uiso 0.25 1 calc PR Y 1
H90E H 0.5694 0.5272 0.5579 0.205 Uiso 0.25 1 calc PR Y 1
H90F H 0.5758 0.5197 0.5037 0.205 Uiso 0.25 1 calc PR Y 1
N905 N 0.6122(16) 0.5044(14) 0.572(3) 0.19(3) Uiso 0.25 1 d P Z 2
C905 C 0.5812(15) 0.5021(13) 0.552(3) 0.25(4) Uiso 0.25 1 d P Z 2
C906 C 0.563(2) 0.5051(17) 0.573(4) 0.20(4) Uiso 0.25 1 d P Z 2
H90G H 0.5665 0.5054 0.6078 0.303 Uiso 0.25 1 calc PR Z 2
H90H H 0.5509 0.4943 0.5658 0.303 Uiso 0.25 1 calc PR Z 2
H90I H 0.5560 0.5181 0.5624 0.303 Uiso 0.25 1 calc PR Z 2
O903 O 0.5687(14) 0.4920(11) 0.510(3) 0.21(3) Uiso 0.25 1 d P A 3
N908 N 0.5634(19) 0.4547(16) 0.351(3) 0.23(4) Uiso 0.25 1 d PD B 1
C908 C 0.5657(15) 0.4592(13) 0.396(3) 0.16(3) Uiso 0.25 1 d PD B 1
C909 C 0.558(3) 0.456(2) 0.443(3) 0.28(6) Uiso 0.25 1 d PD B 1
H90J H 0.5516 0.4426 0.4473 0.413 Uiso 0.25 1 calc PR B 1
H90K H 0.5448 0.4662 0.4512 0.413 Uiso 0.25 1 calc PR B 1
H90L H 0.5723 0.4584 0.4653 0.413 Uiso 0.25 1 calc PR B 1
O908 O 1.0801(8) 0.0551(6) 0.6243(16) 0.232(15) Uiso 0.50 1 d P C 2
O909 O 0.5535(16) 0.4834(13) 0.424(3) 0.25(3) Uiso 0.25 1 d P D 2
O911 O 0.5000 0.5000 0.517(3) 0.32(3) Uiso 0.50 2 d SP . .
O912 O 0.7935(16) 0.2734(13) 0.843(3) 0.31(3) Uiso 0.33 1 d P . .
O913 O 0.7862(12) 0.2771(10) 0.782(2) 0.24(2) Uiso 0.33 1 d P . .
O914 O 0.9697(13) 0.4414(10) 0.394(2) 0.24(2) Uiso 0.33 1 d P . .
O915 O 0.9929(12) 0.4427(9) 0.415(2) 0.23(2) Uiso 0.33 1 d P . .
O916 O 0.6946(7) 0.3273(6) 0.6208(14) 0.230(14) Uiso 0.50 1 d P . .
O917 O 0.6107(11) 0.3201(9) 0.842(2) 0.23(2) Uiso 0.33 1 d P . .
O918 O 0.6023(8) -0.0387(7) 0.5870(17) 0.184(16) Uiso 0.33 1 d P . .
O919 O 0.7332(11) 0.2744(9) 0.715(2) 0.23(2) Uiso 0.33 1 d P . .
O920 O 0.3818(10) 0.0131(8) 0.4528(19) 0.203(18) Uiso 0.33 1 d P . .
O921 O 0.6244(12) 0.0166(10) 0.439(2) 0.25(2) Uiso 0.33 1 d P . .
O922 O 1.1233(11) 0.1705(9) 0.856(2) 0.24(2) Uiso 0.33 1 d P . .
O923 O 0.7068(17) 0.2750(14) 0.783(3) 0.34(4) Uiso 0.33 1 d P . .
O924 O 0.7117(15) 0.2466(12) 0.833(3) 0.30(3) Uiso 0.33 1 d P . .
O925 O 0.500(4) 0.003(5) 0.790(3) 0.29(3) Uiso 0.25 1 d P . .
O926 O 0.5000 0.0000 0.875(3) 0.29(3) Uiso 0.50 2 d SP . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
O1 Ba1 O21 72.67(17) .
O1 Ba1 O61 73.92(18) .
O21 Ba1 O61 114.24(18) .
O1 Ba1 O141 86.27(12) .
O21 Ba1 O141 153.35(12) .
O61 Ba1 O141 73.63(13) .
O1 Ba1 O41 115.34(18) .
O21 Ba1 O41 73.82(16) .
O61 Ba1 O41 72.07(18) .
O141 Ba1 O41 131.41(12) .
O1 Ba1 O101 130.63(12) .
O21 Ba1 O101 73.31(12) .
O61 Ba1 O101 154.22(13) .
O141 Ba1 O101 111.30(17) .
O41 Ba1 O101 87.67(13) .
O1 Ba1 O121 155.32(12) .
O21 Ba1 O121 131.20(12) .
O61 Ba1 O121 87.96(13) .
O141 Ba1 O121 72.39(17) .
O41 Ba1 O121 73.02(13) .
O101 Ba1 O121 70.57(16) .
O1 Ba1 O81 74.19(12) .
O21 Ba1 O81 88.02(12) .
O61 Ba1 O81 132.68(13) .
O141 Ba1 O81 70.28(17) .
O41 Ba1 O81 154.64(13) .
O101 Ba1 O81 69.93(17) .
O121 Ba1 O81 108.63(17) .
O1 Ba1 O1A 59.5(2) .
O21 Ba1 O1A 57.17(19) .
O61 Ba1 O1A 57.09(19) .
O141 Ba1 O1A 125.03(15) .
O41 Ba1 O1A 55.9(2) .
O101 Ba1 O1A 123.67(15) .
O121 Ba1 O1A 123.74(16) .
O81 Ba1 O1A 127.59(16) .
Ba2 O1A Ba1 178.3(3) .
O5 Si1 C16 106.6(6) .
O5 Si1 C15 109.3(6) .
C16 Si1 C15 108.7(7) .
O5 Si1 C14 107.8(6) .
C16 Si1 C14 108.8(8) .
C15 Si1 C14 115.2(8) .
N3 C1 N2 118.0(8) .
N3 C1 N1 125.0(8) .
N2 C1 N1 117.0(8) .
C4 N1 C1 124.3(7) .
C4 N1 H1 117.9 .
C1 N1 H1 117.9 .
C4 O1 Ba1 129.2(5) .
C3 C2 N3 129.5(8) .
C3 C2 N5 104.6(8) .
N3 C2 N5 125.8(8) .
C1 N2 H2A 120.0 .
C1 N2 H2B 120.0 .
H2A N2 H2B 120.0 .
C6 O2 C12 111.7(7) .
C2 C3 N4 112.8(8) .
C2 C3 C4 118.5(8) .
N4 C3 C4 128.6(8) .
C1 N3 C2 110.7(7) .
C7 O3 C9 108.4(8) .
O1 C4 N1 120.7(8) .
O1 C4 C3 127.4(8) .
N1 C4 C3 111.9(7) .
C5 N4 C3 102.3(7) .
C8 O4 C9 109.1(8) .
N4 C5 N5 114.9(9) .
N4 C5 H5 122.6 .
N5 C5 H5 122.6 .
C5 N5 C2 105.3(7) .
C5 N5 C6 125.1(8) .
C2 N5 C6 129.1(7) .
C13 O5 Si1 126.2(7) .
O2 C6 N5 111.7(7) .
O2 C6 C7 106.8(7) .
N5 C6 C7 111.7(8) .
O2 C6 H6 108.9 .
N5 C6 H6 108.9 .
C7 C6 H6 108.9 .
O3 C7 C8 104.3(8) .
O3 C7 C6 111.5(9) .
C8 C7 C6 101.8(9) .
O3 C7 H7 112.8 .
C8 C7 H7 112.8 .
C6 C7 H7 112.8 .
O4 C8 C7 103.9(9) .
O4 C8 C12 111.3(9) .
C7 C8 C12 105.5(8) .
O4 C8 H8 111.9 .
C7 C8 H8 111.9 .
C12 C8 H8 111.9 .
O4 C9 O3 103.9(8) .
O4 C9 C11 115.2(11) .
O3 C9 C11 106.4(11) .
O4 C9 C10 110.4(12) .
O3 C9 C10 107.5(11) .
C11 C9 C10 112.6(12) .
C9 C10 H10A 109.5 .
C9 C10 H10B 109.5 .
H10A C10 H10B 109.5 .
C9 C10 H10C 109.5 .
H10A C10 H10C 109.5 .
H10B C10 H10C 109.5 .
C9 C11 H11A 109.5 .
C9 C11 H11B 109.5 .
H11A C11 H11B 109.5 .
C9 C11 H11C 109.5 .
H11A C11 H11C 109.5 .
H11B C11 H11C 109.5 .
O2 C12 C8 105.7(8) .
O2 C12 C13 108.1(8) .
C8 C12 C13 115.2(10) .
O2 C12 H12 109.2 .
C8 C12 H12 109.2 .
C13 C12 H12 109.2 .
O5 C13 C12 110.7(10) .
O5 C13 H13A 109.5 .
C12 C13 H13A 109.5 .
O5 C13 H13B 109.5 .
C12 C13 H13B 109.5 .
H13A C13 H13B 108.1 .
Si1 C14 H14A 109.5 .
Si1 C14 H14B 109.5 .
H14A C14 H14B 109.5 .
Si1 C14 H14C 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
Si1 C15 H15A 109.5 .
Si1 C15 H15B 109.5 .
H15A C15 H15B 109.5 .
Si1 C15 H15C 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
C19 C16 C18 105.5(15) .
C19 C16 C17 104.4(15) .
C18 C16 C17 111.1(15) .
C19 C16 Si1 113.4(11) .
C18 C16 Si1 111.8(11) .
C17 C16 Si1 110.3(12) .
C16 C17 H17A 109.5 .
C16 C17 H17B 109.5 .
H17A C17 H17B 109.5 .
C16 C17 H17C 109.5 .
H17A C17 H17C 109.5 .
H17B C17 H17C 109.5 .
C16 C18 H18A 109.5 .
C16 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
C16 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
C16 C19 H19A 109.5 .
C16 C19 H19B 109.5 .
H19A C19 H19B 109.5 .
C16 C19 H19C 109.5 .
H19A C19 H19C 109.5 .
H19B C19 H19C 109.5 .
N22 C21 N23 120.9(8) .
N22 C21 N21 115.2(8) .
N23 C21 N21 123.9(8) .
C21 N21 C24 124.9(7) .
C21 N21 H21 117.6 .
C24 N21 H21 117.6 .
C24 O21 Ba1 128.7(5) .
N25 C22 N23 126.3(8) .
N25 C22 C23 105.1(7) .
N23 C22 C23 128.6(8) .
C21 N22 H22A 120.0 .
C21 N22 H22B 120.0 .
H22A N22 H22B 120.0 .
C26 O22 C32 109.6(7) .
N24 C23 C24 132.4(8) .
N24 C23 C22 110.3(7) .
C24 C23 C22 117.3(8) .
C21 N23 C22 112.1(7) .
C29 O23 C27 110.3(9) .
O21 C24 N21 121.0(8) .
O21 C24 C23 125.9(8) .
N21 C24 C23 113.1(8) .
C25 N24 C23 104.7(7) .
C28 O24 C29 105.1(8) .
N24 C25 N25 113.4(8) .
N24 C25 H25 123.3 .
N25 C25 H25 123.3 .
C22 N25 C25 106.5(7) .
C22 N25 C26 127.4(8) .
C25 N25 C26 126.1(8) .
C33 O25 Si2 120.8(8) .
O22 C26 N25 107.4(7) .
O22 C26 C27 108.2(8) .
N25 C26 C27 114.1(9) .
O22 C26 H26 109.0 .
N25 C26 H26 109.0 .
C27 C26 H26 109.0 .
O23 C27 C26 111.0(10) .
O23 C27 C28 106.2(8) .
C26 C27 C28 103.5(9) .
O23 C27 H27 111.9 .
C26 C27 H27 111.9 .
C28 C27 H27 111.9 .
O24 C28 C32 111.7(10) .
O24 C28 C27 101.6(9) .
C32 C28 C27 104.8(10) .
O24 C28 H28 112.6 .
C32 C28 H28 112.6 .
C27 C28 H28 112.6 .
O23 C29 C31 112.2(12) .
O23 C29 O24 104.5(9) .
C31 C29 O24 114.9(12) .
O23 C29 C30 104.2(12) .
C31 C29 C30 112.8(12) .
O24 C29 C30 107.3(11) .
C29 C30 H30A 109.5 .
C29 C30 H30B 109.5 .
H30A C30 H30B 109.5 .
C29 C30 H30C 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
C29 C31 H31A 109.5 .
C29 C31 H31B 109.5 .
H31A C31 H31B 109.5 .
C29 C31 H31C 109.5 .
H31A C31 H31C 109.5 .
H31B C31 H31C 109.5 .
O22 C32 C33 109.8(9) .
O22 C32 C28 108.1(9) .
C33 C32 C28 114.1(10) .
O22 C32 H32 108.2 .
C33 C32 H32 108.2 .
C28 C32 H32 108.2 .
O25 C33 C32 111.5(10) .
O25 C33 H33A 109.3 .
C32 C33 H33A 109.3 .
O25 C33 H33B 109.3 .
C32 C33 H33B 109.3 .
H33A C33 H33B 108.0 .
O25 Si2 C36 111.7(10) .
O25 Si2 C35 109.1(8) .
C36 Si2 C35 114.3(11) .
O25 Si2 C34 109.9(8) .
C36 Si2 C34 109.8(12) .
C35 Si2 C34 101.5(9) .
Si2 C34 H34A 109.5 .
Si2 C34 H34B 109.5 .
H34A C34 H34B 109.5 .
Si2 C34 H34C 109.5 .
H34A C34 H34C 109.5 .
H34B C34 H34C 109.5 .
Si2 C35 H35A 109.5 .
Si2 C35 H35B 109.5 .
H35A C35 H35B 109.5 .
Si2 C35 H35C 109.5 .
H35A C35 H35C 109.5 .
H35B C35 H35C 109.5 .
C37 C36 C39 111.0(19) .
C37 C36 C38 101.4(17) .
C39 C36 C38 109.9(17) .
C37 C36 Si2 115.2(18) .
C39 C36 Si2 106.0(15) .
C38 C36 Si2 113.3(16) .
C36 C37 H37A 109.5 .
C36 C37 H37B 109.5 .
H37A C37 H37B 109.5 .
C36 C37 H37C 109.5 .
H37A C37 H37C 109.5 .
H37B C37 H37C 109.5 .
C36 C38 H38A 109.5 .
C36 C38 H38B 109.5 .
H38A C38 H38B 109.5 .
C36 C38 H38C 109.5 .
H38A C38 H38C 109.5 .
H38B C38 H38C 109.5 .
C36 C39 H39A 109.5 .
C36 C39 H39B 109.5 .
H39A C39 H39B 109.5 .
C36 C39 H39C 109.5 .
H39A C39 H39C 109.5 .
H39B C39 H39C 109.5 .
O45 Si3 C56 109.2(7) .
O45 Si3 C54 111.6(8) .
C56 Si3 C54 110.7(10) .
O45 Si3 C55 107.1(7) .
C56 Si3 C55 115.5(10) .
C54 Si3 C55 102.6(10) .
N42 C41 N43 120.7(8) .
N42 C41 N41 116.2(8) .
N43 C41 N41 123.1(7) .
C44 N41 C41 123.5(7) .
C44 N41 H41 118.2 .
C41 N41 H41 118.2 .
C44 O41 Ba1 131.7(5) .
N43 C42 N45 128.5(8) .
N43 C42 C43 128.5(8) .
N45 C42 C43 102.9(8) .
C41 N42 H42A 120.0 .
C41 N42 H42B 120.0 .
H42A N42 H42B 120.0 .
C46 O42 C52 109.7(7) .
N44 C43 C44 129.9(9) .
N44 C43 C42 112.4(8) .
C44 C43 C42 117.5(8) .
C42 N43 C41 113.2(7) .
C47 O43 C49 106.0(8) .
O41 C44 N41 117.6(8) .
O41 C44 C43 128.4(8) .
N41 C44 C43 114.0(8) .
C45 N44 C43 103.8(8) .
C49 O44 C48 107.9(8) .
N44 C45 N45 114.0(9) .
N44 C45 H45 123.0 .
N45 C45 H45 123.0 .
C45 N45 C42 106.9(8) .
C45 N45 C46 129.5(8) .
C42 N45 C46 123.6(8) .
C53 O45 Si3 130.0(8) .
O42 C46 N45 108.0(7) .
O42 C46 C47 108.9(9) .
N45 C46 C47 117.4(8) .
O42 C46 H46 107.4 .
N45 C46 H46 107.4 .
C47 C46 H46 107.4 .
O43 C47 C46 112.6(10) .
O43 C47 C48 106.5(8) .
C46 C47 C48 104.8(9) .
O43 C47 H47 110.9 .
C46 C47 H47 110.9 .
C48 C47 H47 110.9 .
O44 C48 C52 109.9(9) .
O44 C48 C47 102.1(8) .
C52 C48 C47 106.3(9) .
O44 C48 H48 112.6 .
C52 C48 H48 112.6 .
C47 C48 H48 112.6 .
O44 C49 O43 108.7(9) .
O44 C49 C51 114.6(13) .
O43 C49 C51 107.6(12) .
O44 C49 C50 115.2(11) .
O43 C49 C50 102.7(11) .
C51 C49 C50 107.2(13) .
C49 C50 H50A 109.5 .
C49 C50 H50B 109.5 .
H50A C50 H50B 109.5 .
C49 C50 H50C 109.5 .
H50A C50 H50C 109.5 .
H50B C50 H50C 109.5 .
C49 C51 H51A 109.5 .
C49 C51 H51B 109.5 .
H51A C51 H51B 109.5 .
C49 C51 H51C 109.5 .
H51A C51 H51C 109.5 .
H51B C51 H51C 109.5 .
O42 C52 C53 105.2(8) .
O42 C52 C48 107.3(8) .
C53 C52 C48 113.0(9) .
O42 C52 H52 110.4 .
C53 C52 H52 110.4 .
C48 C52 H52 110.4 .
O45 C53 C52 113.9(9) .
O45 C53 H53A 108.8 .
C52 C53 H53A 108.8 .
O45 C53 H53B 108.8 .
C52 C53 H53B 108.8 .
H53A C53 H53B 107.7 .
Si3 C54 H54A 109.5 .
Si3 C54 H54B 109.5 .
H54A C54 H54B 109.5 .
Si3 C54 H54C 109.5 .
H54A C54 H54C 109.5 .
H54B C54 H54C 109.5 .
Si3 C55 H55A 109.5 .
Si3 C55 H55B 109.5 .
H55A C55 H55B 109.5 .
Si3 C55 H55C 109.5 .
H55A C55 H55C 109.5 .
H55B C55 H55C 109.5 .
C57 C56 C59 106.2(16) .
C57 C56 C58 105.7(15) .
C59 C56 C58 99.5(14) .
C57 C56 Si3 112.4(15) .
C59 C56 Si3 118.4(14) .
C58 C56 Si3 113.3(12) .
C56 C57 H57A 109.5 .
C56 C57 H57B 109.5 .
H57A C57 H57B 109.5 .
C56 C57 H57C 109.5 .
H57A C57 H57C 109.5 .
H57B C57 H57C 109.5 .
C56 C58 H58A 109.5 .
C56 C58 H58B 109.5 .
H58A C58 H58B 109.5 .
C56 C58 H58C 109.5 .
H58A C58 H58C 109.5 .
H58B C58 H58C 109.5 .
C56 C59 H59A 109.5 .
C56 C59 H59B 109.5 .
H59A C59 H59B 109.5 .
C56 C59 H59C 109.5 .
H59A C59 H59C 109.5 .
H59B C59 H59C 109.5 .
N62 C61 N63 118.6(8) .
N62 C61 N61 121.2(8) .
N63 C61 N61 120.2(9) .
C61 N61 C64 127.6(8) .
C61 N61 H61 116.2 .
C64 N61 H61 116.2 .
C64 O61 Ba1 128.7(5) .
N63 C62 C63 129.7(9) .
N63 C62 N65 126.6(8) .
C63 C62 N65 103.7(8) .
C61 N62 H62A 120.0 .
C61 N62 H62B 120.0 .
H62A N62 H62B 120.0 .
C66 O62 C72 110.4(8) .
C62 C63 C64 118.4(8) .
C62 C63 N64 114.3(8) .
C64 C63 N64 127.2(7) .
C62 N63 C61 113.8(8) .
C69 O63 C67 101.6(11) .
O61 C64 N61 121.0(8) .
O61 C64 C63 128.8(8) .
N61 C64 C63 110.2(7) .
C65 N64 C63 99.6(8) .
C68 O64 C69 104.8(10) .
N64 C65 N65 117.0(9) .
N64 C65 H65 121.5 .
N65 C65 H65 121.5 .
C65 N65 C66 128.4(8) .
C65 N65 C62 105.4(7) .
C66 N65 C62 126.0(8) .
C73 O65 Si4 115.4(9) .
C73 O65 Si4A 135.8(9) .
Si4 O65 Si4A 35.6(4) .
O62 C66 N65 110.1(8) .
O62 C66 C67 107.6(8) .
N65 C66 C67 116.9(9) .
O62 C66 H66 107.3 .
N65 C66 H66 107.3 .
C67 C66 H66 107.3 .
C68 C67 O63 107.0(9) .
C68 C67 C66 103.5(10) .
O63 C67 C66 110.2(10) .
C68 C67 H67 111.9 .
O63 C67 H67 111.9 .
C66 C67 H67 111.9 .
O64 C68 C67 107.2(10) .
O64 C68 C72 110.4(11) .
C67 C68 C72 106.6(10) .
O64 C68 H68 110.9 .
C67 C68 H68 110.9 .
C72 C68 H68 110.9 .
O64 C69 O63 111.8(11) .
O64 C69 C70 109.6(15) .
O63 C69 C70 109.8(14) .
O64 C69 C71 114.1(14) .
O63 C69 C71 100.3(14) .
C70 C69 C71 111.0(14) .
C69 C70 H70A 109.5 .
C69 C70 H70B 109.5 .
H70A C70 H70B 109.5 .
C69 C70 H70C 109.5 .
H70A C70 H70C 109.5 .
H70B C70 H70C 109.5 .
C69 C71 H71A 109.5 .
C69 C71 H71B 109.5 .
H71A C71 H71B 109.5 .
C69 C71 H71C 109.5 .
H71A C71 H71C 109.5 .
H71B C71 H71C 109.5 .
O62 C72 C73 108.8(11) .
O62 C72 C68 105.3(10) .
C73 C72 C68 116.0(12) .
O62 C72 H72 108.9 .
C73 C72 H72 108.9 .
C68 C72 H72 108.9 .
O65 C73 C72 113.7(13) .
O65 C73 H73A 108.8 .
C72 C73 H73A 108.8 .
O65 C73 H73B 108.8 .
C72 C73 H73B 108.8 .
H73A C73 H73B 107.7 .
O65 Si4 C76 109.7(9) .
O65 Si4 C75 118.9(14) .
C76 Si4 C75 97.4(16) .
O65 Si4 C74 107.3(10) .
C76 Si4 C74 116.2(12) .
C75 Si4 C74 107.5(13) .
Si4 C74 H74A 109.5 .
Si4 C74 H74B 109.5 .
H74A C74 H74B 109.5 .
Si4 C74 H74C 109.5 .
H74A C74 H74C 109.5 .
H74B C74 H74C 109.5 .
Si4 C75 H75A 109.5 .
Si4 C75 H75B 109.5 .
H75A C75 H75B 109.5 .
Si4 C75 H75C 109.5 .
H75A C75 H75C 109.5 .
H75B C75 H75C 109.5 .
C77 C76 C78 114.4(17) .
C77 C76 Si4 121.2(16) .
C78 C76 Si4 114.3(15) .
C77 C76 C79 103.8(17) .
C78 C76 C79 92.7(16) .
Si4 C76 C79 104.7(14) .
C76 C77 H77A 109.5 .
C76 C77 H77B 109.5 .
H77A C77 H77B 109.5 .
C76 C77 H77C 109.5 .
H77A C77 H77C 109.5 .
H77B C77 H77C 109.5 .
C76 C78 H78A 109.5 .
C76 C78 H78B 109.5 .
H78A C78 H78B 109.5 .
C76 C78 H78C 109.5 .
H78A C78 H78C 109.5 .
H78B C78 H78C 109.5 .
C76 C79 H79A 109.5 .
C76 C79 H79B 109.5 .
H79A C79 H79B 109.5 .
C76 C79 H79C 109.5 .
H79A C79 H79C 109.5 .
H79B C79 H79C 109.5 .
C75A Si4A O65 111.3(15) .
Si4A C75A H75D 109.5 .
Si4A C75A H75E 109.5 .
H75D C75A H75E 109.5 .
Si4A C75A H75F 109.5 .
H75D C75A H75F 109.5 .
H75E C75A H75F 109.5 .
H77D C77A H77E 109.5 .
H77D C77A H77F 109.5 .
H77E C77A H77F 109.5 .
H78D C78A H78E 109.5 .
H78D C78A H78F 109.5 .
H78E C78A H78F 109.5 .
H79D C79A H79E 109.5 .
H79D C79A H79F 109.5 .
H79E C79A H79F 109.5 .
O85 Si5 C96 110.0(6) .
O85 Si5 C95 103.3(7) .
C96 Si5 C95 114.9(8) .
O85 Si5 C94 108.4(7) .
C96 Si5 C94 109.1(8) .
C95 Si5 C94 110.8(8) .
N83 C81 N82 120.8(8) .
N83 C81 N81 121.2(8) .
N82 C81 N81 118.0(7) .
C84 N81 C81 127.1(7) .
C84 N81 H81 116.5 .
C81 N81 H81 116.5 .
C84 O81 Ba1 128.1(5) .
C83 C82 N83 130.6(8) .
C83 C82 N85 102.7(8) .
N83 C82 N85 126.7(8) .
C81 N82 H82A 120.0 .
C81 N82 H82B 120.0 .
H82A N82 H82B 120.0 .
C92 O82 C86 110.9(8) .
C82 C83 N84 113.8(8) .
C82 C83 C84 117.4(8) .
N84 C83 C84 128.7(8) .
C81 N83 C82 113.2(8) .
C89 O83 C87 108.4(8) .
O81 C84 N81 122.3(8) .
O81 C84 C83 127.2(8) .
N81 C84 C83 110.5(8) .
C85 N84 C83 104.0(8) .
C88 O84 C89 108.9(7) .
N84 C85 N85 110.0(8) .
N84 C85 H85 125.0 .
N85 C85 H85 125.0 .
C85 N85 C82 109.4(8) .
C85 N85 C86 121.2(8) .
C82 N85 C86 129.1(8) .
C93 O85 Si5 126.3(8) .
O82 C86 C87 107.9(9) .
O82 C86 N85 107.5(8) .
C87 C86 N85 111.3(7) .
O82 C86 H86 110.0 .
C87 C86 H86 110.0 .
N85 C86 H86 110.0 .
O83 C87 C86 105.3(8) .
O83 C87 C88 103.4(7) .
C86 C87 C88 106.2(8) .
O83 C87 H87 113.7 .
C86 C87 H87 113.7 .
C88 C87 H87 113.7 .
O84 C88 C87 105.5(8) .
O84 C88 C92 111.0(8) .
C87 C88 C92 105.6(9) .
O84 C88 H88 111.5 .
C87 C88 H88 111.5 .
C92 C88 H88 111.5 .
O83 C89 O84 103.3(8) .
O83 C89 C91 111.1(10) .
O84 C89 C91 110.6(9) .
O83 C89 C90 111.4(9) .
O84 C89 C90 109.4(9) .
C91 C89 C90 110.9(10) .
C89 C90 H90A 109.5 .
C89 C90 H90B 109.5 .
H90A C90 H90B 109.5 .
C89 C90 H90C 109.5 .
H90A C90 H90C 109.5 .
H90B C90 H90C 109.5 .
C89 C91 H91A 109.5 .
C89 C91 H91B 109.5 .
H91A C91 H91B 109.5 .
C89 C91 H91C 109.5 .
H91A C91 H91C 109.5 .
H91B C91 H91C 109.5 .
O82 C92 C88 105.7(8) .
O82 C92 C93 113.0(9) .
C88 C92 C93 115.1(9) .
O82 C92 H92 107.6 .
C88 C92 H92 107.6 .
C93 C92 H92 107.6 .
O85 C93 C92 109.8(9) .
O85 C93 H93A 109.7 .
C92 C93 H93A 109.7 .
O85 C93 H93B 109.7 .
C92 C93 H93B 109.7 .
H93A C93 H93B 108.2 .
Si5 C94 H94A 109.5 .
Si5 C94 H94B 109.5 .
H94A C94 H94B 109.5 .
Si5 C94 H94C 109.5 .
H94A C94 H94C 109.5 .
H94B C94 H94C 109.5 .
Si5 C95 H95A 109.5 .
Si5 C95 H95B 109.5 .
H95A C95 H95B 109.5 .
Si5 C95 H95C 109.5 .
H95A C95 H95C 109.5 .
H95B C95 H95C 109.5 .
C99 C96 C97 103.1(15) .
C99 C96 C98 108.1(15) .
C97 C96 C98 105.3(13) .
C99 C96 Si5 113.0(13) .
C97 C96 Si5 115.0(11) .
C98 C96 Si5 111.6(11) .
C96 C97 H97A 109.5 .
C96 C97 H97B 109.5 .
H97A C97 H97B 109.5 .
C96 C97 H97C 109.5 .
H97A C97 H97C 109.5 .
H97B C97 H97C 109.5 .
C96 C98 H98A 109.5 .
C96 C98 H98B 109.5 .
H98A C98 H98B 109.5 .
C96 C98 H98C 109.5 .
H98A C98 H98C 109.5 .
H98B C98 H98C 109.5 .
C96 C99 H99A 109.5 .
C96 C99 H99B 109.5 .
H99A C99 H99B 109.5 .
C96 C99 H99C 109.5 .
H99A C99 H99C 109.5 .
H99B C99 H99C 109.5 .
N103 C101 N102 120.9(9) .
N103 C101 N101 122.0(9) .
N102 C101 N101 117.1(9) .
C104 N101 C101 123.5(8) .
C104 N101 H101 118.3 .
C101 N101 H101 118.3 .
C104 O101 Ba1 129.3(5) .
C103 C102 N103 128.4(9) .
C103 C102 N105 103.8(8) .
N103 C102 N105 127.8(8) .
C101 N102 H10D 120.0 .
C101 N102 H10E 120.0 .
H10D N102 H10E 120.0 .
C112 O102 C106 108.6(15) .
C102 C103 C104 119.8(8) .
C102 C103 N104 111.0(8) .
C104 C103 N104 129.2(8) .
C101 N103 C102 113.9(8) .
C109 O103 C107 108.2(8) .
O101 C104 N101 118.4(8) .
O101 C104 C103 129.2(8) .
N101 C104 C103 112.4(7) .
C105 N104 C103 102.3(8) .
C109 O104 C108 115.1(9) .
N104 C105 N105 116.0(9) .
N104 C105 H105 122.0 .
N105 C105 H105 122.0 .
C105 N105 C102 106.8(8) .
C105 N105 C106 123.1(9) .
C102 N105 C106 129.0(9) .
O102 C106 N105 111.4(9) .
O102 C106 C107 111.7(11) .
N105 C106 C107 113.3(9) .
O102 C106 H106 106.7 .
N105 C106 H106 106.7 .
C107 C106 H106 106.7 .
O103 C107 C106 107.7(9) .
O103 C107 C108 106.0(7) .
C106 C107 C108 97.4(11) .
O103 C107 H107 114.7 .
C106 C107 H107 114.7 .
C108 C107 H107 114.7 .
O104 C108 C112 118.4(14) .
O104 C108 C107 96.0(11) .
C112 C108 C107 99.6(11) .
O104 C108 H108 113.5 .
C112 C108 H108 113.5 .
C107 C108 H108 113.5 .
O103 C109 O104 104.6(10) .
O103 C109 C111 111.1(11) .
O104 C109 C111 111.3(13) .
O103 C109 C110 110.4(12) .
O104 C109 C110 109.2(13) .
C111 C109 C110 110.0(13) .
C109 C110 H11D 109.5 .
C109 C110 H11E 109.5 .
H11D C110 H11E 109.5 .
C109 C110 H11F 109.5 .
H11D C110 H11F 109.5 .
H11E C110 H11F 109.5 .
C109 C111 H11G 109.5 .
C109 C111 H11H 109.5 .
H11G C111 H11H 109.5 .
C109 C111 H11I 109.5 .
H11G C111 H11I 109.5 .
H11H C111 H11I 109.5 .
O102 C112 C108 116.5(16) .
O102 C112 C113 100.9(17) .
C108 C112 C113 106.1(17) .
O102 C112 H112 110.9 .
C108 C112 H112 110.9 .
C113 C112 H112 110.9 .
O105 C113 C112 97(2) .
O105 C113 H11J 112.3 .
C112 C113 H11J 112.3 .
O105 C113 H11K 112.3 .
C112 C113 H11K 112.3 .
H11J C113 H11K 109.9 .
C113 O105 Si6 105.8(19) .
C115 Si6 O105 96.2(13) .
C115 Si6 C114 131.0(19) .
O105 Si6 C114 108.1(17) .
C115 Si6 C116 89.5(9) .
O105 Si6 C116 122.9(16) .
C114 Si6 C116 110.0(16) .
Si6 C114 H11L 109.5 .
Si6 C114 H11M 109.5 .
H11L C114 H11M 109.5 .
Si6 C114 H11N 109.5 .
H11L C114 H11N 109.5 .
H11M C114 H11N 109.5 .
Si6 C115 H11O 109.5 .
Si6 C115 H11P 109.5 .
H11O C115 H11P 109.5 .
Si6 C115 H11Q 109.5 .
H11O C115 H11Q 109.5 .
H11P C115 H11Q 109.5 .
C119 C116 C117 120(2) .
C119 C116 C118 112(2) .
C117 C116 C118 107.6(19) .
C119 C116 Si6 110(2) .
C117 C116 Si6 104.5(16) .
C118 C116 Si6 101.0(15) .
C116 C117 H11R 109.5 .
C116 C117 H11S 109.5 .
H11R C117 H11S 109.5 .
C116 C117 H11T 109.5 .
H11R C117 H11T 109.5 .
H11S C117 H11T 109.5 .
C116 C118 H11U 109.5 .
C116 C118 H11V 109.5 .
H11U C118 H11V 109.5 .
C116 C118 H11W 109.5 .
H11U C118 H11W 109.5 .
H11V C118 H11W 109.5 .
C116 C119 H11$ 109.5 .
C116 C119 H11 109.5 .
H11$ C119 H11 109.5 .
C116 C119 H117 109.5 .
H11$ C119 H117 109.5 .
H11 C119 H117 109.5 .
O10E Si6A C11F 116.9(13) .
O10E Si6A C11E 110.0(14) .
C11F Si6A C11E 108.4(14) .
O10E Si6A C11D 102.2(13) .
C11F Si6A C11D 108.9(14) .
C11E Si6A C11D 110.1(15) .
Si6A C11D H11$ 109.5 .
Si6A C11D H11 109.5 .
H11$ C11D H11 109.5 .
Si6A C11D H117 109.5 .
H11$ C11D H117 109.5 .
H11 C11D H117 109.5 .
Si6A C11E H11$ 109.5 .
Si6A C11E H11 109.5 .
H11$ C11E H11 109.5 .
Si6A C11E H117 109.5 .
H11$ C11E H117 109.5 .
H11 C11E H117 109.5 .
C11I C11F C11H 109(2) .
C11I C11F C11G 105.3(19) .
C11H C11F C11G 105.5(18) .
C11I C11F Si6A 113.4(19) .
C11H C11F Si6A 114.8(18) .
C11G C11F Si6A 108.4(17) .
C11F C11G H11$ 109.5 .
C11F C11G H11 109.5 .
H11$ C11G H11 109.5 .
C11F C11G H117 109.5 .
H11$ C11G H117 109.5 .
H11 C11G H117 109.5 .
C11F C11H H11$ 109.5 .
C11F C11H H11 109.5 .
H11$ C11H H11 109.5 .
C11F C11H H117 109.5 .
H11$ C11H H117 109.5 .
H11 C11H H117 109.5 .
C11F C11I H11$ 109.5 .
C11F C11I H11 109.5 .
H11$ C11I H11 109.5 .
C11F C11I H117 109.5 .
H11$ C11I H117 109.5 .
H11 C11I H117 109.5 .
N123 C121 N122 119.5(8) .
N123 C121 N121 123.3(8) .
N122 C121 N121 117.1(7) .
C124 N121 C121 124.4(7) .
C124 N121 H121 117.8 .
C121 N121 H121 117.8 .
C124 O121 Ba1 127.5(6) .
N123 C122 N125 127.9(9) .
N123 C122 C123 127.6(8) .
N125 C122 C123 104.3(8) .
C121 N122 H12A 120.0 .
C121 N122 H12B 120.0 .
H12A N122 H12B 120.0 .
C132 O122 C126 110.7(10) .
N124 C123 C122 112.7(8) .
N124 C123 C124 127.7(9) .
C122 C123 C124 119.7(8) .
C121 N123 C122 113.1(8) .
C129 O123 C127 107.3(9) .
O121 C124 N121 119.7(8) .
O121 C124 C123 128.5(9) .
N121 C124 C123 111.8(8) .
C125 N124 C123 101.7(9) .
C128 O124 C129 110.0(9) .
N124 C125 N125 116.4(9) .
N124 C125 H125 121.8 .
N125 C125 H125 121.8 .
C125 N125 C122 104.7(8) .
C125 N125 C126 123.1(9) .
C122 N125 C126 131.2(9) .
O122 C126 N125 110.5(9) .
O122 C126 C127 104.0(9) .
N125 C126 C127 112.5(9) .
O122 C126 H126 109.9 .
N125 C126 H126 109.9 .
C127 C126 H126 109.9 .
O123 C127 C126 109.4(9) .
O123 C127 C128 101.4(9) .
C126 C127 C128 107.3(11) .
O123 C127 H127 112.7 .
C126 C127 H127 112.7 .
C128 C127 H127 112.7 .
O124 C128 C132 109.5(10) .
O124 C128 C127 107.0(11) .
C132 C128 C127 101.9(11) .
O124 C128 H128 112.6 .
C132 C128 H128 112.6 .
C127 C128 H128 112.6 .
O124 C129 O123 104.3(11) .
O124 C129 C131 111.0(15) .
O123 C129 C131 106.4(12) .
O124 C129 C130 114.7(12) .
O123 C129 C130 108.9(14) .
C131 C129 C130 111.0(14) .
C129 C130 H13C 109.5 .
C129 C130 H13D 109.5 .
H13C C130 H13D 109.5 .
C129 C130 H13E 109.5 .
H13C C130 H13E 109.5 .
H13D C130 H13E 109.5 .
C129 C131 H13F 109.5 .
C129 C131 H13G 109.5 .
H13F C131 H13G 109.5 .
C129 C131 H13H 109.5 .
H13F C131 H13H 109.5 .
H13G C131 H13H 109.5 .
O122 C132 C13C 110(2) .
O122 C132 C128 109.6(11) .
C13C C132 C128 126.6(19) .
O122 C132 C133 100.9(11) .
C13C C132 C133 31.3(15) .
C128 C132 C133 107.0(12) .
O122 C132 H132 112.8 .
C13C C132 H132 81.9 .
C128 C132 H132 112.8 .
C133 C132 H132 112.8 .
O125 C133 C132 102.1(14) .
O125 C133 H13I 111.3 .
C132 C133 H13I 111.3 .
O125 C133 H13J 111.3 .
C132 C133 H13J 111.3 .
H13I C133 H13J 109.2 .
C133 O125 Si7 119.9(12) .
O125 Si7 C136 112.1(8) .
O125 Si7 C134 102.8(9) .
C136 Si7 C134 106.0(10) .
O125 Si7 C135 105.7(10) .
C136 Si7 C135 112.4(12) .
C134 Si7 C135 117.6(12) .
Si7 C134 H13K 109.5 .
Si7 C134 H13L 109.5 .
H13K C134 H13L 109.5 .
Si7 C134 H13M 109.5 .
H13K C134 H13M 109.5 .
H13L C134 H13M 109.5 .
Si7 C135 H13N 109.5 .
Si7 C135 H13O 109.5 .
H13N C135 H13O 109.5 .
Si7 C135 H13P 109.5 .
H13N C135 H13P 109.5 .
H13O C135 H13P 109.5 .
C137 C136 C138 104.9(13) .
C137 C136 C139 98.3(13) .
C138 C136 C139 100.5(13) .
C137 C136 Si7 121.5(13) .
C138 C136 Si7 116.3(12) .
C139 C136 Si7 112.0(12) .
C136 C137 H13Q 109.5 .
C136 C137 H13R 109.5 .
H13Q C137 H13R 109.5 .
C136 C137 H13S 109.5 .
H13Q C137 H13S 109.5 .
H13R C137 H13S 109.5 .
C136 C138 H13T 109.5 .
C136 C138 H13U 109.5 .
H13T C138 H13U 109.5 .
C136 C138 H13V 109.5 .
H13T C138 H13V 109.5 .
H13U C138 H13V 109.5 .
C136 C139 H13W 109.5 .
C136 C139 H13$ 109.5 .
H13W C139 H13$ 109.5 .
C136 C139 H13 109.5 .
H13W C139 H13 109.5 .
H13$ C139 H13 109.5 .
O12E C13C C132 116(2) .
O12E C13C H13$ 108.2 .
C132 C13C H13$ 108.2 .
O12E C13C H13 108.2 .
C132 C13C H13 108.2 .
H13$ C13C H13 107.3 .
C13C O12E Si7A 124(2) .
O12E Si7A C13F 102(2) .
O12E Si7A C13D 113.9(18) .
C13F Si7A C13D 111.6(17) .
O12E Si7A C13E 110.0(18) .
C13F Si7A C13E 104.9(16) .
C13D Si7A C13E 113.5(18) .
Si7A C13D H13$ 109.5 .
Si7A C13D H13 109.5 .
H13$ C13D H13 109.5 .
Si7A C13D H137 109.5 .
H13$ C13D H137 109.5 .
H13 C13D H137 109.5 .
Si7A C13E H13$ 109.5 .
Si7A C13E H13 109.5 .
H13$ C13E H13 109.5 .
Si7A C13E H137 109.5 .
H13$ C13E H137 109.5 .
H13 C13E H137 109.5 .
C13G C13F C13H 101(2) .
C13G C13F C13I 100.8(19) .
C13H C13F C13I 100(2) .
C13G C13F Si7A 118(2) .
C13H C13F Si7A 115(2) .
C13I C13F Si7A 119(2) .
C13F C13G H13$ 109.5 .
C13F C13G H13 109.5 .
H13$ C13G H13 109.5 .
C13F C13G H137 109.5 .
H13$ C13G H137 109.5 .
H13 C13G H137 109.5 .
C13F C13H H13$ 109.5 .
C13F C13H H13 109.5 .
H13$ C13H H13 109.5 .
C13F C13H H137 109.5 .
H13$ C13H H137 109.5 .
H13 C13H H137 109.5 .
C13F C13I H13$ 109.5 .
C13F C13I H13 109.5 .
H13$ C13I H13 109.5 .
C13F C13I H137 109.5 .
H13$ C13I H137 109.5 .
H13 C13I H137 109.5 .
O145 Si8 C156 112.9(6) .
O145 Si8 C154 109.4(6) .
C156 Si8 C154 109.5(7) .
O145 Si8 C155 107.8(6) .
C156 Si8 C155 106.4(7) .
C154 Si8 C155 110.8(7) .
N142 C141 N143 120.0(9) .
N142 C141 N141 118.8(9) .
N143 C141 N141 121.2(9) .
C144 N141 C141 125.2(8) .
C144 N141 H141 117.4 .
C141 N141 H141 117.4 .
C144 O141 Ba1 128.5(5) .
N143 C142 C143 127.3(8) .
N143 C142 N145 127.0(9) .
C143 C142 N145 105.6(8) .
C141 N142 H14D 120.0 .
C141 N142 H14E 120.0 .
H14D N142 H14E 120.0 .
C152 O142 C146 111.5(8) .
N144 C143 C144 130.7(7) .
N144 C143 C142 110.6(8) .
C144 C143 C142 118.6(8) .
C141 N143 C142 114.2(8) .
C147 O143 C149 106.1(8) .
O141 C144 N141 119.9(7) .
O141 C144 C143 126.6(8) .
N141 C144 C143 113.5(7) .
C145 N144 C143 105.4(7) .
C148 O144 C149 110.7(8) .
N144 C145 N145 113.2(8) .
N144 C145 H145 123.4 .
N145 C145 H145 123.4 .
C142 N145 C145 105.1(7) .
C142 N145 C146 133.5(9) .
C145 N145 C146 121.2(8) .
C153 O145 Si8 126.1(10) .
O142 C146 N145 110.8(8) .
O142 C146 C147 104.7(8) .
N145 C146 C147 113.5(8) .
O142 C146 H146 109.2 .
N145 C146 H146 109.2 .
C147 C146 H146 109.2 .
O143 C147 C148 102.6(7) .
O143 C147 C146 107.8(9) .
C148 C147 C146 103.9(9) .
O143 C147 H147 113.8 .
C148 C147 H147 113.8 .
C146 C147 H147 113.8 .
O144 C148 C152 113.2(11) .
O144 C148 C147 104.3(9) .
C152 C148 C147 102.9(10) .
O144 C148 H148 111.9 .
C152 C148 H148 111.9 .
C147 C148 H148 111.9 .
O144 C149 O143 102.6(8) .
O144 C149 C150 114.0(12) .
O143 C149 C150 110.7(10) .
O144 C149 C151 107.4(10) .
O143 C149 C151 107.7(11) .
C150 C149 C151 113.6(11) .
C149 C150 H15D 109.5 .
C149 C150 H15E 109.5 .
H15D C150 H15E 109.5 .
C149 C150 H15F 109.5 .
H15D C150 H15F 109.5 .
H15E C150 H15F 109.5 .
C149 C151 H15G 109.5 .
C149 C151 H15H 109.5 .
H15G C151 H15H 109.5 .
C149 C151 H15I 109.5 .
H15G C151 H15I 109.5 .
H15H C151 H15I 109.5 .
O142 C152 C148 110.6(9) .
O142 C152 C153 111.0(11) .
C148 C152 C153 116.8(11) .
O142 C152 H152 105.9 .
C148 C152 H152 105.9 .
C153 C152 H152 105.9 .
O145 C153 C152 112.2(13) .
O145 C153 H15J 109.2 .
C152 C153 H15J 109.2 .
O145 C153 H15K 109.2 .
C152 C153 H15K 109.2 .
H15J C153 H15K 107.9 .
Si8 C154 H15L 109.5 .
Si8 C154 H15M 109.5 .
H15L C154 H15M 109.5 .
Si8 C154 H15N 109.5 .
H15L C154 H15N 109.5 .
H15M C154 H15N 109.5 .
Si8 C155 H15O 109.5 .
Si8 C155 H15P 109.5 .
H15O C155 H15P 109.5 .
Si8 C155 H15Q 109.5 .
H15O C155 H15Q 109.5 .
H15P C155 H15Q 109.5 .
C158 C156 C159 112.1(12) .
C158 C156 C157 107.0(12) .
C159 C156 C157 107.9(11) .
C158 C156 Si8 111.7(10) .
C159 C156 Si8 108.7(9) .
C157 C156 Si8 109.2(10) .
C156 C157 H15R 109.5 .
C156 C157 H15S 109.5 .
H15R C157 H15S 109.5 .
C156 C157 H15T 109.5 .
H15R C157 H15T 109.5 .
H15S C157 H15T 109.5 .
C156 C158 H15U 109.5 .
C156 C158 H15V 109.5 .
H15U C158 H15V 109.5 .
C156 C158 H15W 109.5 .
H15U C158 H15W 109.5 .
H15V C158 H15W 109.5 .
C156 C159 H15$ 109.5 .
C156 C159 H15 109.5 .
H15$ C159 H15 109.5 .
C156 C159 H157 109.5 .
H15$ C159 H157 109.5 .
H15 C159 H157 109.5 .
O201 Ba2 O161 115.33(18) .
O201 Ba2 O181 72.65(16) .
O161 Ba2 O181 73.07(16) .
O201 Ba2 O281 89.09(13) .
O161 Ba2 O281 128.89(12) .
O181 Ba2 O281 156.90(12) .
O201 Ba2 O221 73.38(17) .
O161 Ba2 O221 72.50(17) .
O181 Ba2 O221 113.30(17) .
O281 Ba2 O221 73.12(13) .
O201 Ba2 O261 72.54(13) .
O161 Ba2 O261 156.71(12) .
O181 Ba2 O261 89.83(12) .
O281 Ba2 O261 70.85(17) .
O221 Ba2 O261 129.99(12) .
O201 Ba2 O241 128.21(12) .
O161 Ba2 O241 88.92(12) .
O181 Ba2 O241 72.26(13) .
O281 Ba2 O241 111.02(19) .
O221 Ba2 O241 157.01(12) .
O261 Ba2 O241 70.51(17) .
O201 Ba2 O301 157.13(12) .
O161 Ba2 O301 72.68(12) .
O181 Ba2 O301 129.50(12) .
O281 Ba2 O301 70.72(18) .
O221 Ba2 O301 90.07(13) .
O261 Ba2 O301 109.01(18) .
O241 Ba2 O301 71.12(18) .
O201 Ba2 O1A 58.48(16) .
O161 Ba2 O1A 56.85(16) .
O181 Ba2 O1A 55.97(15) .
O281 Ba2 O1A 125.79(15) .
O221 Ba2 O1A 57.33(15) .
O261 Ba2 O1A 125.75(16) .
O241 Ba2 O1A 123.19(15) .
O301 Ba2 O1A 125.22(16) .
N162 C161 N163 121.7(8) .
N162 C161 N161 116.0(8) .
N163 C161 N161 122.3(8) .
C164 N161 C161 124.3(7) .
C164 N161 H161 117.8 .
C161 N161 H161 117.8 .
C164 O161 Ba2 132.8(5) .
N163 C162 N165 124.7(8) .
N163 C162 C163 127.5(8) .
N165 C162 C163 107.8(8) .
C161 N162 H16A 120.0 .
C161 N162 H16B 120.0 .
H16A N162 H16B 120.0 .
C166 O162 C172 112.6(7) .
C162 C163 C164 122.2(8) .
C162 C163 N164 109.3(7) .
C164 C163 N164 128.5(7) .
C162 N163 C161 112.5(7) .
C169 O163 C167 107.1(8) .
O161 C164 C163 130.1(8) .
O161 C164 N161 118.7(7) .
C163 C164 N161 110.9(7) .
C165 N164 C163 103.1(7) .
C168 O164 C169 108.3(8) .
N164 C165 N165 113.5(8) .
N164 C165 H165 123.2 .
N165 C165 H165 123.2 .
C162 N165 C165 106.3(7) .
C162 N165 C166 128.1(8) .
C165 N165 C166 125.2(7) .
C173 O165 Si9 121.0(7) .
C173 O165 Si9A 131.8(7) .
Si9 O165 Si9A 28.6(4) .
O162 C166 N165 110.4(7) .
O162 C166 C167 106.3(8) .
N165 C166 C167 113.2(8) .
O162 C166 H166 108.9 .
N165 C166 H166 108.9 .
C167 C166 H166 108.9 .
O163 C167 C168 104.7(7) .
O163 C167 C166 111.9(8) .
C168 C167 C166 104.5(8) .
O163 C167 H167 111.7 .
C168 C167 H167 111.7 .
C166 C167 H167 111.7 .
O164 C168 C172 114.0(9) .
O164 C168 C167 104.2(8) .
C172 C168 C167 107.1(8) .
O164 C168 H168 110.4 .
C172 C168 H168 110.4 .
C167 C168 H168 110.4 .
O164 C169 O163 106.4(9) .
O164 C169 C170 112.1(12) .
O163 C169 C170 111.6(11) .
O164 C169 C171 108.3(11) .
O163 C169 C171 107.1(12) .
C170 C169 C171 111.1(13) .
C169 C170 H17D 109.5 .
C169 C170 H17E 109.5 .
H17D C170 H17E 109.5 .
C169 C170 H17F 109.5 .
H17D C170 H17F 109.5 .
H17E C170 H17F 109.5 .
C169 C171 H17G 109.5 .
C169 C171 H17H 109.5 .
H17G C171 H17H 109.5 .
C169 C171 H17I 109.5 .
H17G C171 H17I 109.5 .
H17H C171 H17I 109.5 .
O162 C172 C168 107.2(8) .
O162 C172 C173 110.0(8) .
C168 C172 C173 115.4(9) .
O162 C172 H172 108.0 .
C168 C172 H172 108.0 .
C173 C172 H172 108.0 .
O165 C173 C172 111.9(9) .
O165 C173 H17J 109.2 .
C172 C173 H17J 109.2 .
O165 C173 H17K 109.2 .
C172 C173 H17K 109.2 .
H17J C173 H17K 107.9 .
O165 Si9 C174 109.9(8) .
O165 Si9 C176 107.3(8) .
C174 Si9 C176 116.9(9) .
O165 Si9 C175 105.2(10) .
C174 Si9 C175 102.5(11) .
C176 Si9 C175 114.4(11) .
Si9 C174 H17L 109.5 .
Si9 C174 H17M 109.5 .
H17L C174 H17M 109.5 .
Si9 C174 H17N 109.5 .
H17L C174 H17N 109.5 .
H17M C174 H17N 109.5 .
Si9 C175 H17O 109.5 .
Si9 C175 H17P 109.5 .
H17O C175 H17P 109.5 .
Si9 C175 H17Q 109.5 .
H17O C175 H17Q 109.5 .
H17P C175 H17Q 109.5 .
C177 C176 C179 109.4(17) .
C177 C176 C178 109.7(17) .
C179 C176 C178 106.1(16) .
C177 C176 Si9 111.9(15) .
C179 C176 Si9 112.2(14) .
C178 C176 Si9 107.4(14) .
C176 C177 H17R 109.5 .
C176 C177 H17S 109.5 .
H17R C177 H17S 109.5 .
C176 C177 H17T 109.5 .
H17R C177 H17T 109.5 .
H17S C177 H17T 109.5 .
C176 C178 H17U 109.5 .
C176 C178 H17V 109.5 .
H17U C178 H17V 109.5 .
C176 C178 H17W 109.5 .
H17U C178 H17W 109.5 .
H17V C178 H17W 109.5 .
C176 C179 H17$ 109.5 .
C176 C179 H17 109.5 .
H17$ C179 H17 109.5 .
C176 C179 H177 109.5 .
H17$ C179 H177 109.5 .
H17 C179 H177 109.5 .
O165 Si9A C17D 120.2(14) .
O165 Si9A C17F 101.7(9) .
C17D Si9A C17F 111.7(16) .
O165 Si9A C17E 106(2) .
C17D Si9A C17E 106(2) .
C17F Si9A C17E 110(2) .
Si9A C17D H17$ 109.5 .
Si9A C17D H17 109.5 .
H17$ C17D H17 109.5 .
Si9A C17D H177 109.5 .
H17$ C17D H177 109.5 .
H17 C17D H177 109.5 .
Si9A C17E H17$ 109.5 .
Si9A C17E H17 109.5 .
H17$ C17E H17 109.5 .
Si9A C17E H177 109.5 .
H17$ C17E H177 109.5 .
H17 C17E H177 109.5 .
C17G C17F C17I 105.4(18) .
C17G C17F C17H 107.2(19) .
C17I C17F C17H 106.2(18) .
C17G C17F Si9A 110.4(17) .
C17I C17F Si9A 116.2(16) .
C17H C17F Si9A 110.9(16) .
C17F C17G H17$ 109.5 .
C17F C17G H17 109.5 .
H17$ C17G H17 109.5 .
C17F C17G H177 109.5 .
H17$ C17G H177 109.5 .
H17 C17G H177 109.5 .
C17F C17H H17$ 109.5 .
C17F C17H H17 109.5 .
H17$ C17H H17 109.5 .
C17F C17H H177 109.5 .
H17$ C17H H177 109.5 .
H17 C17H H177 109.5 .
C17F C17I H17$ 109.5 .
C17F C17I H17 109.5 .
H17$ C17I H17 109.5 .
C17F C17I H177 109.5 .
H17$ C17I H177 109.5 .
H17 C17I H177 109.5 .
O185 Si10 C195 110.4(10) .
O185 Si10 C196 105.1(7) .
C195 Si10 C196 108.1(11) .
O185 Si10 C194 106.7(7) .
C195 Si10 C194 117.1(11) .
C196 Si10 C194 108.6(9) .
N182 C181 N183 119.7(8) .
N182 C181 N181 116.8(8) .
N183 C181 N181 123.4(8) .
C181 N181 C184 125.9(7) .
C181 N181 H181 117.1 .
C184 N181 H181 117.1 .
C184 O181 Ba2 129.4(5) .
C183 C182 N185 106.5(8) .
C183 C182 N183 130.0(8) .
N185 C182 N183 123.5(8) .
C181 N182 H18D 120.0 .
C181 N182 H18E 120.0 .
H18D N182 H18E 120.0 .
C186 O182 C192 111.3(7) .
N184 C183 C182 113.1(7) .
N184 C183 C184 128.8(7) .
C182 C183 C184 117.9(8) .
C181 N183 C182 111.5(7) .
C187 O183 C189 108.9(7) .
O181 C184 N181 121.0(7) .
O181 C184 C183 127.8(8) .
N181 C184 C183 111.1(7) .
C185 N184 C183 103.0(7) .
C188 O184 C189 104.8(7) .
N184 C185 N185 113.5(8) .
N184 C185 H185 123.3 .
N185 C185 H185 123.3 .
C182 N185 C185 103.8(7) .
C182 N185 C186 129.6(7) .
C185 N185 C186 126.5(7) .
C193 O185 Si10 123.8(7) .
O182 C186 N185 110.5(7) .
O182 C186 C187 107.0(7) .
N185 C186 C187 115.0(7) .
O182 C186 H186 108.0 .
N185 C186 H186 108.0 .
C187 C186 H186 108.0 .
O183 C187 C188 107.1(8) .
O183 C187 C186 111.1(8) .
C188 C187 C186 103.3(8) .
O183 C187 H187 111.7 .
C188 C187 H187 111.7 .
C186 C187 H187 111.7 .
O184 C188 C187 104.4(8) .
O184 C188 C192 111.8(8) .
C187 C188 C192 108.3(8) .
O184 C188 H188 110.7 .
C187 C188 H188 110.7 .
C192 C188 H188 110.7 .
O183 C189 O184 102.7(8) .
O183 C189 C191 107.8(10) .
O184 C189 C191 107.4(10) .
O183 C189 C190 111.2(10) .
O184 C189 C190 109.7(10) .
C191 C189 C190 117.0(11) .
C189 C190 H19D 109.5 .
C189 C190 H19E 109.5 .
H19D C190 H19E 109.5 .
C189 C190 H19F 109.5 .
H19D C190 H19F 109.5 .
H19E C190 H19F 109.5 .
C189 C191 H19G 109.5 .
C189 C191 H19H 109.5 .
H19G C191 H19H 109.5 .
C189 C191 H19I 109.5 .
H19G C191 H19I 109.5 .
H19H C191 H19I 109.5 .
O182 C192 C193 107.9(8) .
O182 C192 C188 104.7(7) .
C193 C192 C188 117.3(9) .
O182 C192 H192 108.9 .
C193 C192 H192 108.9 .
C188 C192 H192 108.9 .
O185 C193 C192 114.0(9) .
O185 C193 H19J 108.8 .
C192 C193 H19J 108.8 .
O185 C193 H19K 108.8 .
C192 C193 H19K 108.8 .
H19J C193 H19K 107.6 .
Si10 C194 H19L 109.5 .
Si10 C194 H19M 109.5 .
H19L C194 H19M 109.5 .
Si10 C194 H19N 109.5 .
H19L C194 H19N 109.5 .
H19M C194 H19N 109.5 .
Si10 C195 H19O 109.5 .
Si10 C195 H19P 109.5 .
H19O C195 H19P 109.5 .
Si10 C195 H19Q 109.5 .
H19O C195 H19Q 109.5 .
H19P C195 H19Q 109.5 .
C199 C196 C197 112.2(16) .
C199 C196 C198 112.2(16) .
C197 C196 C198 100.9(14) .
C199 C196 Si10 107.7(13) .
C197 C196 Si10 113.5(13) .
C198 C196 Si10 110.4(12) .
C196 C197 H19R 109.5 .
C196 C197 H19S 109.5 .
H19R C197 H19S 109.5 .
C196 C197 H19T 109.5 .
H19R C197 H19T 109.5 .
H19S C197 H19T 109.5 .
C196 C198 H19U 109.5 .
C196 C198 H19V 109.5 .
H19U C198 H19V 109.5 .
C196 C198 H19W 109.5 .
H19U C198 H19W 109.5 .
H19V C198 H19W 109.5 .
C196 C199 H19$ 109.5 .
C196 C199 H19 109.5 .
H19$ C199 H19 109.5 .
C196 C199 H197 109.5 .
H19$ C199 H197 109.5 .
H19 C199 H197 109.5 .
O205 Si11 C215 106.2(7) .
O205 Si11 C214 111.3(6) .
C215 Si11 C214 109.2(8) .
O205 Si11 C216 107.1(5) .
C215 Si11 C216 112.2(8) .
C214 Si11 C216 110.8(6) .
N203 C201 N202 120.7(9) .
N203 C201 N201 122.3(9) .
N202 C201 N201 117.0(9) .
C204 N201 C201 124.4(8) .
C204 N201 H201 117.8 .
C201 N201 H201 117.8 .
C204 O201 Ba2 128.9(5) .
N203 C202 C203 127.4(9) .
N203 C202 N205 125.7(8) .
C203 C202 N205 106.6(8) .
C201 N202 H20A 120.0 .
C201 N202 H20B 120.0 .
H20A N202 H20B 120.0 .
C206 O202 C212 111.0(7) .
C202 C203 N204 110.4(8) .
C202 C203 C204 119.7(8) .
N204 C203 C204 129.8(8) .
C201 N203 C202 113.8(8) .
C207 O203 C209 108.0(8) .
O201 C204 N201 121.1(8) .
O201 C204 C203 126.7(8) .
N201 C204 C203 112.2(7) .
C205 N204 C203 104.2(7) .
C209 O204 C208 108.2(9) .
N204 C205 N205 112.5(8) .
N204 C205 H205 123.8 .
N205 C205 H205 123.8 .
C205 N205 C202 106.2(7) .
C205 N205 C206 124.7(8) .
C202 N205 C206 128.7(8) .
C213 O205 Si11 126.9(7) .
O202 C206 N205 108.5(7) .
O202 C206 C207 107.8(8) .
N205 C206 C207 112.1(8) .
O202 C206 H206 109.5 .
N205 C206 H206 109.5 .
C207 C206 H206 109.5 .
O203 C207 C208 106.0(8) .
O203 C207 C206 107.8(8) .
C208 C207 C206 100.6(8) .
O203 C207 H207 113.8 .
C208 C207 H207 113.8 .
C206 C207 H207 113.8 .
O204 C208 C207 101.9(8) .
O204 C208 C212 111.8(9) .
C207 C208 C212 106.9(9) .
O204 C208 H208 111.9 .
C207 C208 H208 111.9 .
C212 C208 H208 111.9 .
O204 C209 C211 109.5(12) .
O204 C209 O203 105.6(8) .
C211 C209 O203 110.2(11) .
O204 C209 C210 110.3(10) .
C211 C209 C210 114.5(11) .
O203 C209 C210 106.3(11) .
C209 C210 H21A 109.5 .
C209 C210 H21B 109.5 .
H21A C210 H21B 109.5 .
C209 C210 H21C 109.5 .
H21A C210 H21C 109.5 .
H21B C210 H21C 109.5 .
C209 C211 H21D 109.5 .
C209 C211 H21E 109.5 .
H21D C211 H21E 109.5 .
C209 C211 H21F 109.5 .
H21D C211 H21F 109.5 .
H21E C211 H21F 109.5 .
O202 C212 C213 111.6(9) .
O202 C212 C208 106.4(8) .
C213 C212 C208 112.9(9) .
O202 C212 H212 108.6 .
C213 C212 H212 108.6 .
C208 C212 H212 108.6 .
O205 C213 C212 108.4(9) .
O205 C213 H21G 110.0 .
C212 C213 H21G 110.0 .
O205 C213 H21H 110.0 .
C212 C213 H21H 110.0 .
H21G C213 H21H 108.4 .
Si11 C214 H21I 109.5 .
Si11 C214 H21J 109.5 .
H21I C214 H21J 109.5 .
Si11 C214 H21K 109.5 .
H21I C214 H21K 109.5 .
H21J C214 H21K 109.5 .
Si11 C215 H21L 109.5 .
Si11 C215 H21M 109.5 .
H21L C215 H21M 109.5 .
Si11 C215 H21N 109.5 .
H21L C215 H21N 109.5 .
H21M C215 H21N 109.5 .
C219 C216 C218 110.2(12) .
C219 C216 C217 110.7(12) .
C218 C216 C217 107.5(12) .
C219 C216 Si11 109.0(9) .
C218 C216 Si11 107.5(10) .
C217 C216 Si11 111.8(10) .
C216 C217 H21O 109.5 .
C216 C217 H21P 109.5 .
H21O C217 H21P 109.5 .
C216 C217 H21Q 109.5 .
H21O C217 H21Q 109.5 .
H21P C217 H21Q 109.5 .
C216 C218 H21R 109.5 .
C216 C218 H21S 109.5 .
H21R C218 H21S 109.5 .
C216 C218 H21T 109.5 .
H21R C218 H21T 109.5 .
H21S C218 H21T 109.5 .
C216 C219 H21U 109.5 .
C216 C219 H21V 109.5 .
H21U C219 H21V 109.5 .
C216 C219 H21W 109.5 .
H21U C219 H21W 109.5 .
H21V C219 H21W 109.5 .
N223 C221 N222 122.3(8) .
N223 C221 N221 123.6(8) .
N222 C221 N221 114.1(8) .
C224 N221 C221 123.8(7) .
C224 N221 H221 118.1 .
C221 N221 H221 118.1 .
C224 O221 Ba2 130.6(5) .
N223 C222 N225 126.5(8) .
N223 C222 C223 129.9(8) .
N225 C222 C223 103.6(8) .
C221 N222 H22C 120.0 .
C221 N222 H22D 120.0 .
H22C N222 H22D 120.0 .
C226 O222 C232 111.2(7) .
N224 C223 C222 113.3(8) .
N224 C223 C224 130.7(8) .
C222 C223 C224 116.0(8) .
C221 N223 C222 112.5(7) .
C227 O223 C229 107.8(8) .
O221 C224 N221 118.9(7) .
O221 C224 C223 126.5(9) .
N221 C224 C223 114.2(7) .
C225 N224 C223 104.0(8) .
C228 O224 C229 109.8(8) .
N224 C225 N225 112.3(8) .
N224 C225 H225 123.9 .
N225 C225 H225 123.9 .
C222 N225 C225 106.8(7) .
C222 N225 C226 127.2(8) .
C225 N225 C226 125.6(8) .
C233 O225 Si12 124.4(8) .
O222 C226 N225 110.4(8) .
O222 C226 C227 109.0(8) .
N225 C226 C227 113.9(8) .
O222 C226 H226 107.8 .
N225 C226 H226 107.8 .
C227 C226 H226 107.8 .
O223 C227 C228 106.3(8) .
O223 C227 C226 111.8(9) .
C228 C227 C226 103.4(8) .
O223 C227 H227 111.7 .
C228 C227 H227 111.7 .
C226 C227 H227 111.7 .
O224 C228 C227 104.6(8) .
O224 C228 C232 113.2(9) .
C227 C228 C232 107.7(8) .
O224 C228 H228 110.4 .
C227 C228 H228 110.4 .
C232 C228 H228 110.4 .
O224 C229 C231 112.3(11) .
O224 C229 O223 103.9(8) .
C231 C229 O223 109.6(13) .
O224 C229 C230 108.5(12) .
C231 C229 C230 116.7(11) .
O223 C229 C230 104.7(9) .
C229 C230 H23A 109.5 .
C229 C230 H23B 109.5 .
H23A C230 H23B 109.5 .
C229 C230 H23C 109.5 .
H23A C230 H23C 109.5 .
H23B C230 H23C 109.5 .
C229 C231 H23D 109.5 .
C229 C231 H23E 109.5 .
H23D C231 H23E 109.5 .
C229 C231 H23F 109.5 .
H23D C231 H23F 109.5 .
H23E C231 H23F 109.5 .
O222 C232 C233 109.7(10) .
O222 C232 C228 105.5(8) .
C233 C232 C228 115.6(10) .
O222 C232 H232 108.6 .
C233 C232 H232 108.6 .
C228 C232 H232 108.6 .
C232 C233 O225 111.5(10) .
C232 C233 H23G 109.3 .
O225 C233 H23G 109.3 .
C232 C233 H23H 109.3 .
O225 C233 H23H 109.3 .
H23G C233 H23H 108.0 .
O225 Si12 C236 109.3(8) .
O225 Si12 C235 110.1(7) .
C236 Si12 C235 111.2(10) .
O225 Si12 C234 105.1(9) .
C236 Si12 C234 114.1(11) .
C235 Si12 C234 106.9(11) .
Si12 C234 H23I 109.5 .
Si12 C234 H23J 109.5 .
H23I C234 H23J 109.5 .
Si12 C234 H23K 109.5 .
H23I C234 H23K 109.5 .
H23J C234 H23K 109.5 .
Si12 C235 H23L 109.5 .
Si12 C235 H23M 109.5 .
H23L C235 H23M 109.5 .
Si12 C235 H23N 109.5 .
H23L C235 H23N 109.5 .
H23M C235 H23N 109.5 .
C237 C236 C239 107.9(16) .
C237 C236 C238 101.6(14) .
C239 C236 C238 105.4(15) .
C237 C236 Si12 117.0(15) .
C239 C236 Si12 111.6(15) .
C238 C236 Si12 112.4(12) .
C236 C237 H23O 109.5 .
C236 C237 H23P 109.5 .
H23O C237 H23P 109.5 .
C236 C237 H23Q 109.5 .
H23O C237 H23Q 109.5 .
H23P C237 H23Q 109.5 .
C236 C238 H23R 109.5 .
C236 C238 H23S 109.5 .
H23R C238 H23S 109.5 .
C236 C238 H23T 109.5 .
H23R C238 H23T 109.5 .
H23S C238 H23T 109.5 .
C236 C239 H23U 109.5 .
C236 C239 H23V 109.5 .
H23U C239 H23V 109.5 .
C236 C239 H23W 109.5 .
H23U C239 H23W 109.5 .
H23V C239 H23W 109.5 .
N243 C241 N242 119.7(8) .
N243 C241 N241 124.6(8) .
N242 C241 N241 115.6(8) .
C244 N241 C241 120.6(7) .
C244 N241 H241 119.7 .
C241 N241 H241 119.7 .
C244 O241 Ba2 127.5(5) .
N243 C242 C243 128.6(9) .
N243 C242 N245 125.8(8) .
C243 C242 N245 105.6(9) .
C241 N242 H24A 120.0 .
C241 N242 H24B 120.0 .
H24A N242 H24B 120.0 .
C246 O242 C252 104.5(9) .
C242 C243 C244 119.3(9) .
C242 C243 N244 110.3(8) .
C244 C243 N244 130.2(9) .
C241 N243 C242 112.3(7) .
C247 O243 C249 107.1(8) .
O241 C244 C243 129.2(9) .
O241 C244 N241 116.2(8) .
C243 C244 N241 114.6(8) .
C245 N244 C243 105.0(8) .
C249 O244 C248 108.0(7) .
N244 C245 N245 114.2(9) .
N244 C245 H245 122.9 .
N245 C245 H245 122.9 .
C245 N245 C242 104.9(7) .
C245 N245 C246 121.9(8) .
C242 N245 C246 133.1(8) .
C253 O245 Si13 123.9(12) .
O242 C246 N245 110.8(9) .
O242 C246 C247 110.3(8) .
N245 C246 C247 113.7(8) .
O242 C246 H246 107.2 .
N245 C246 H246 107.2 .
C247 C246 H246 107.2 .
O243 C247 C246 106.9(8) .
O243 C247 C248 103.1(8) .
C246 C247 C248 102.2(9) .
O243 C247 H247 114.4 .
C246 C247 H247 114.4 .
C248 C247 H247 114.4 .
O244 C248 C247 104.8(9) .
O244 C248 C252 112.3(10) .
C247 C248 C252 106.0(10) .
O244 C248 H248 111.1 .
C247 C248 H248 111.1 .
C252 C248 H248 111.1 .
O244 C249 O243 102.0(9) .
O244 C249 C250 111.0(11) .
O243 C249 C250 113.1(10) .
O244 C249 C251 104.5(10) .
O243 C249 C251 109.3(11) .
C250 C249 C251 115.8(12) .
C249 C250 H25A 109.5 .
C249 C250 H25B 109.5 .
H25A C250 H25B 109.5 .
C249 C250 H25C 109.5 .
H25A C250 H25C 109.5 .
H25B C250 H25C 109.5 .
C249 C251 H25D 109.5 .
C249 C251 H25E 109.5 .
H25D C251 H25E 109.5 .
C249 C251 H25F 109.5 .
H25D C251 H25F 109.5 .
H25E C251 H25F 109.5 .
C253 C252 O242 112.8(11) .
C253 C252 C248 118.7(12) .
O242 C252 C248 102.3(10) .
C253 C252 H252 107.5 .
O242 C252 H252 107.5 .
C248 C252 H252 107.5 .
O245 C253 C252 105.2(12) .
O245 C253 H25G 110.7 .
C252 C253 H25G 110.7 .
O245 C253 H25H 110.7 .
C252 C253 H25H 110.7 .
H25G C253 H25H 108.8 .
O245 Si13 C256 106.2(10) .
O245 Si13 C255 106.1(13) .
C256 Si13 C255 114.9(14) .
O245 Si13 C254 102.5(12) .
C256 Si13 C254 115.2(13) .
C255 Si13 C254 110.6(14) .
Si13 C254 H25I 109.5 .
Si13 C254 H25J 109.5 .
H25I C254 H25J 109.5 .
Si13 C254 H25K 109.5 .
H25I C254 H25K 109.5 .
H25J C254 H25K 109.5 .
Si13 C255 H25L 109.5 .
Si13 C255 H25M 109.5 .
H25L C255 H25M 109.5 .
Si13 C255 H25N 109.5 .
H25L C255 H25N 109.5 .
H25M C255 H25N 109.5 .
C259 C256 C257 108.3(19) .
C259 C256 C258 105.3(19) .
C257 C256 C258 102.5(19) .
C259 C256 Si13 115.4(19) .
C257 C256 Si13 114.5(17) .
C258 C256 Si13 109.7(17) .
C256 C257 H25O 109.5 .
C256 C257 H25P 109.5 .
H25O C257 H25P 109.5 .
C256 C257 H25Q 109.5 .
H25O C257 H25Q 109.5 .
H25P C257 H25Q 109.5 .
C256 C258 H25R 109.5 .
C256 C258 H25S 109.5 .
H25R C258 H25S 109.5 .
C256 C258 H25T 109.5 .
H25R C258 H25T 109.5 .
H25S C258 H25T 109.5 .
C256 C259 H25U 109.5 .
C256 C259 H25V 109.5 .
H25U C259 H25V 109.5 .
C256 C259 H25W 109.5 .
H25U C259 H25W 109.5 .
H25V C259 H25W 109.5 .
N263 C261 N262 120.0(8) .
N263 C261 N261 122.9(9) .
N262 C261 N261 117.0(9) .
C261 N261 C264 124.9(8) .
C261 N261 H261 117.6 .
C264 N261 H261 117.6 .
C264 O261 Ba2 130.6(6) .
N263 C262 N265 129.6(8) .
N263 C262 C263 126.3(9) .
N265 C262 C263 104.0(8) .
C261 N262 H26A 120.0 .
C261 N262 H26B 120.0 .
H26A N262 H26B 120.0 .
C272 O262 C266 112.0(10) .
N264 C263 C262 112.1(8) .
N264 C263 C264 128.4(9) .
C262 C263 C264 119.5(8) .
C261 N263 C262 115.3(8) .
C267 O263 C269 109.0(8) .
O261 C264 N261 119.9(8) .
O261 C264 C263 129.0(8) .
N261 C264 C263 111.0(8) .
C265 N264 C263 101.5(8) .
C269 O264 C268 108.8(8) .
N264 C265 N265 115.8(9) .
N264 C265 H265 122.1 .
N265 C265 H265 122.1 .
C265 N265 C262 106.5(8) .
C265 N265 C266 122.7(9) .
C262 N265 C266 130.7(8) .
C273 O265 Si14 119(2) .
C273 O265 Si4B 121.4(15) .
Si14 O265 Si4B 63.5(10) .
N265 C266 O262 110.9(11) .
N265 C266 C267 113.7(10) .
O262 C266 C267 101.0(10) .
N265 C266 H266 110.3 .
O262 C266 H266 110.3 .
C267 C266 H266 110.3 .
O263 C267 C266 108.8(9) .
O263 C267 C268 105.6(8) .
C266 C267 C268 104.2(10) .
O263 C267 H267 112.5 .
C266 C267 H267 112.5 .
C268 C267 H267 112.5 .
C272 C268 O264 110.5(11) .
C272 C268 C267 112.8(12) .
O264 C268 C267 102.3(8) .
C272 C268 H268 110.3 .
O264 C268 H268 110.3 .
C267 C268 H268 110.3 .
O263 C269 C270 112.4(11) .
O263 C269 O264 102.8(9) .
C270 C269 O264 113.3(12) .
O263 C269 C271 107.5(11) .
C270 C269 C271 115.6(12) .
O264 C269 C271 104.0(10) .
C269 C270 H27A 109.5 .
C269 C270 H27B 109.5 .
H27A C270 H27B 109.5 .
C269 C270 H27C 109.5 .
H27A C270 H27C 109.5 .
H27B C270 H27C 109.5 .
C269 C271 H27D 109.5 .
C269 C271 H27E 109.5 .
H27D C271 H27E 109.5 .
C269 C271 H27F 109.5 .
H27D C271 H27F 109.5 .
H27E C271 H27F 109.5 .
C268 C272 C273 118.1(16) .
C268 C272 O262 104.7(13) .
C273 C272 O262 110.4(16) .
C268 C272 H272 107.7 .
C273 C272 H272 107.7 .
O262 C272 H272 107.7 .
O265 C273 C272 112.6(19) .
O265 C273 H27G 109.1 .
C272 C273 H27G 109.1 .
O265 C273 H27H 109.1 .
C272 C273 H27H 109.1 .
H27G C273 H27H 107.8 .
O265 Si14 C276 119.9(19) .
O265 Si14 C274 105(2) .
C276 Si14 C274 117(3) .
O265 Si14 C275 106(2) .
C276 Si14 C275 101(3) .
C274 Si14 C275 108(2) .
Si14 C274 H27I 109.5 .
Si14 C274 H27J 109.5 .
H27I C274 H27J 109.5 .
Si14 C274 H27K 109.5 .
H27I C274 H27K 109.5 .
H27J C274 H27K 109.5 .
Si14 C275 H27L 109.5 .
Si14 C275 H27M 109.5 .
H27L C275 H27M 109.5 .
Si14 C275 H27N 109.5 .
H27L C275 H27N 109.5 .
H27M C275 H27N 109.5 .
C278 C276 C279 108(2) .
C278 C276 C277 98.8(19) .
C279 C276 C277 99(2) .
C278 C276 Si14 121(2) .
C279 C276 Si14 114(2) .
C277 C276 Si14 113(2) .
C276 C277 H27O 109.5 .
C276 C277 H27P 109.5 .
H27O C277 H27P 109.5 .
C276 C277 H27Q 109.5 .
H27O C277 H27Q 109.5 .
H27P C277 H27Q 109.5 .
C276 C278 H27R 109.5 .
C276 C278 H27S 109.5 .
H27R C278 H27S 109.5 .
C276 C278 H27T 109.5 .
H27R C278 H27T 109.5 .
H27S C278 H27T 109.5 .
C276 C279 H27U 109.5 .
C276 C279 H27V 109.5 .
H27U C279 H27V 109.5 .
C276 C279 H27W 109.5 .
H27U C279 H27W 109.5 .
H27V C279 H27W 109.5 .
C27E Si4B C27D 134(2) .
C27E Si4B O265 107(2) .
C27D Si4B O265 100.0(14) .
C27E Si4B C27F 87(3) .
C27D Si4B C27F 107.0(18) .
O265 Si4B C27F 126.0(14) .
Si4B C27D H27$ 109.5 .
Si4B C27D H27 109.5 .
H27$ C27D H27 109.5 .
Si4B C27D H277 109.5 .
H27$ C27D H277 109.5 .
H27 C27D H277 109.5 .
Si4B C27E H27$ 109.5 .
Si4B C27E H27 109.5 .
H27$ C27E H27 109.5 .
Si4B C27E H277 109.5 .
H27$ C27E H277 109.5 .
H27 C27E H277 109.5 .
C27G C27F C27H 109(2) .
C27G C27F C27I 108(2) .
C27H C27F C27I 107(2) .
C27G C27F Si4B 110(2) .
C27H C27F Si4B 109(2) .
C27I C27F Si4B 114(2) .
C27F C27G H27$ 109.5 .
C27F C27G H27 109.5 .
H27$ C27G H27 109.5 .
C27F C27G H277 109.5 .
H27$ C27G H277 109.5 .
H27 C27G H277 109.5 .
C27F C27H H27$ 109.5 .
C27F C27H H27 109.5 .
H27$ C27H H27 109.5 .
C27F C27H H277 109.5 .
H27$ C27H H277 109.5 .
H27 C27H H277 109.5 .
C27F C27I H27$ 109.5 .
C27F C27I H27 109.5 .
H27$ C27I H27 109.5 .
C27F C27I H277 109.5 .
H27$ C27I H277 109.5 .
H27 C27I H277 109.5 .
N283 C281 N282 122.8(8) .
N283 C281 N281 122.0(9) .
N282 C281 N281 115.1(8) .
C284 N281 C281 123.6(8) .
C284 N281 H281 118.2 .
C281 N281 H281 118.2 .
C284 O281 Ba2 127.5(5) .
N285 C282 N283 128.0(8) .
N285 C282 C283 106.0(8) .
N283 C282 C283 126.0(8) .
C281 N282 H28A 120.0 .
C281 N282 H28B 120.0 .
H28A N282 H28B 120.0 .
C286 O282 C292 106.7(8) .
N284 C283 C282 111.7(8) .
N284 C283 C284 128.1(8) .
C282 C283 C284 120.2(8) .
C281 N283 C282 115.7(8) .
C287 O283 C289 107.3(8) .
O281 C284 C283 128.9(9) .
O281 C284 N281 118.8(8) .
C283 C284 N281 112.2(8) .
C285 N284 C283 103.5(8) .
C289 O284 C288 108.4(8) .
N284 C285 N285 112.7(9) .
N284 C285 H285 123.7 .
N285 C285 H285 123.7 .
C282 N285 C285 105.9(8) .
C282 N285 C286 133.4(8) .
C285 N285 C286 120.6(8) .
C293 O285 Si15 126.1(10) .
O282 C286 N285 110.5(9) .
O282 C286 C287 108.3(8) .
N285 C286 C287 113.5(8) .
O282 C286 H286 108.1 .
N285 C286 H286 108.1 .
C287 C286 H286 108.1 .
O283 C287 C288 105.3(8) .
O283 C287 C286 104.7(9) .
C288 C287 C286 100.8(9) .
O283 C287 H287 114.8 .
C288 C287 H287 114.8 .
C286 C287 H287 114.8 .
C292 C288 O284 111.7(9) .
C292 C288 C287 111.2(10) .
O284 C288 C287 103.7(9) .
C292 C288 H288 110.0 .
O284 C288 H288 110.0 .
C287 C288 H288 110.0 .
O284 C289 O283 103.7(10) .
O284 C289 C290 109.7(11) .
O283 C289 C290 112.3(11) .
O284 C289 C291 102.0(12) .
O283 C289 C291 108.2(12) .
C290 C289 C291 119.5(13) .
C289 C290 H29A 109.5 .
C289 C290 H29B 109.5 .
H29A C290 H29B 109.5 .
C289 C290 H29C 109.5 .
H29A C290 H29C 109.5 .
H29B C290 H29C 109.5 .
C289 C291 H29D 109.5 .
C289 C291 H29E 109.5 .
H29D C291 H29E 109.5 .
C289 C291 H29F 109.5 .
H29D C291 H29F 109.5 .
H29E C291 H29F 109.5 .
C288 C292 C293 118.2(12) .
C288 C292 O282 102.0(10) .
C293 C292 O282 112.5(11) .
C288 C292 H292 107.9 .
C293 C292 H292 107.9 .
O282 C292 H292 107.9 .
O285 C293 C292 111.3(12) .
O285 C293 H29G 109.4 .
C292 C293 H29G 109.4 .
O285 C293 H29H 109.4 .
C292 C293 H29H 109.4 .
H29G C293 H29H 108.0 .
O285 Si15 C296 109.7(12) .
O285 Si15 C295 104.9(11) .
C296 Si15 C295 115.8(15) .
O285 Si15 C294 114.0(11) .
C296 Si15 C294 101.7(14) .
C295 Si15 C294 111.1(13) .
Si15 C294 H29I 109.5 .
Si15 C294 H29J 109.5 .
H29I C294 H29J 109.5 .
Si15 C294 H29K 109.5 .
H29I C294 H29K 109.5 .
H29J C294 H29K 109.5 .
Si15 C295 H29L 109.5 .
Si15 C295 H29M 109.5 .
H29L C295 H29M 109.5 .
Si15 C295 H29N 109.5 .
H29L C295 H29N 109.5 .
H29M C295 H29N 109.5 .
C297 C296 C298 111.7(19) .
C297 C296 C299 106.2(18) .
C298 C296 C299 104.6(18) .
C297 C296 Si15 108.2(17) .
C298 C296 Si15 113.2(18) .
C299 C296 Si15 112.7(18) .
C296 C297 H29O 109.5 .
C296 C297 H29P 109.5 .
H29O C297 H29P 109.5 .
C296 C297 H29Q 109.5 .
H29O C297 H29Q 109.5 .
H29P C297 H29Q 109.5 .
C296 C298 H29R 109.5 .
C296 C298 H29S 109.5 .
H29R C298 H29S 109.5 .
C296 C298 H29T 109.5 .
H29R C298 H29T 109.5 .
H29S C298 H29T 109.5 .
C296 C299 H29U 109.5 .
C296 C299 H29V 109.5 .
H29U C299 H29V 109.5 .
C296 C299 H29W 109.5 .
H29U C299 H29W 109.5 .
H29V C299 H29W 109.5 .
N302 C301 N303 119.3(8) .
N302 C301 N301 116.6(8) .
N303 C301 N301 124.0(8) .
C304 N301 C301 122.9(8) .
C304 N301 H301 118.5 .
C301 N301 H301 118.5 .
C304 O301 Ba2 127.9(5) .
N305 C302 N303 128.1(9) .
N305 C302 C303 105.5(9) .
N303 C302 C303 126.4(9) .
C301 N302 H30D 120.0 .
C301 N302 H30E 120.0 .
H30D N302 H30E 120.0 .
C306 O302 C312 106.9(13) .
N304 C303 C304 131.2(9) .
N304 C303 C302 109.9(8) .
C304 C303 C302 118.9(9) .
C301 N303 C302 113.7(7) .
C307 O303 C309 110.8(10) .
O301 C304 N301 118.8(8) .
O301 C304 C303 127.0(9) .
N301 C304 C303 113.9(8) .
C305 N304 C303 102.8(9) .
C308 O304 C309 109.2(10) .
N304 C305 N305 114.2(9) .
N304 C305 H305 122.9 .
N305 C305 H305 122.9 .
C302 N305 C305 107.6(8) .
C302 N305 C306 133.5(9) .
C305 N305 C306 118.9(8) .
C313 O305 Si16 132(2) .
O302 C306 N305 113.1(11) .
O302 C306 C307 110.6(10) .
N305 C306 C307 113.8(9) .
O302 C306 H306 106.2 .
N305 C306 H306 106.2 .
C307 C306 H306 106.2 .
O303 C307 C308 105.7(10) .
O303 C307 C306 109.8(10) .
C308 C307 C306 102.1(11) .
O303 C307 H307 112.8 .
C308 C307 H307 112.8 .
C306 C307 H307 112.8 .
O304 C308 C307 102.8(12) .
O304 C308 C312 109.7(13) .
C307 C308 C312 100.4(13) .
O304 C308 H308 114.2 .
C307 C308 H308 114.2 .
C312 C308 H308 114.2 .
O303 C309 C310 114.0(14) .
O303 C309 C311 107.2(13) .
C310 C309 C311 118.2(16) .
O303 C309 O304 100.2(12) .
C310 C309 O304 105.5(14) .
C311 C309 O304 110.1(14) .
C309 C310 H31D 109.5 .
C309 C310 H31E 109.5 .
H31D C310 H31E 109.5 .
C309 C310 H31F 109.5 .
H31D C310 H31F 109.5 .
H31E C310 H31F 109.5 .
C309 C311 H31G 109.5 .
C309 C311 H31H 109.5 .
H31G C311 H31H 109.5 .
C309 C311 H31I 109.5 .
H31G C311 H31I 109.5 .
H31H C311 H31I 109.5 .
O302 C312 C313 105(2) .
O302 C312 C308 110.2(15) .
C313 C312 C308 127(2) .
O302 C312 H312 104.0 .
C313 C312 H312 104.0 .
C308 C312 H312 104.0 .
O305 C313 C312 113(2) .
O305 C313 H31J 108.9 .
C312 C313 H31J 108.9 .
O305 C313 H31K 108.9 .
C312 C313 H31K 108.9 .
H31J C313 H31K 107.8 .
O305 Si16 C315 112.6(15) .
O305 Si16 C316 115.4(14) .
C315 Si16 C316 122.1(15) .
O305 Si16 C314 97.5(14) .
C315 Si16 C314 106.4(15) .
C316 Si16 C314 97.5(14) .
Si16 C314 H31L 109.5 .
Si16 C314 H31M 109.5 .
H31L C314 H31M 109.5 .
Si16 C314 H31N 109.5 .
H31L C314 H31N 109.5 .
H31M C314 H31N 109.5 .
Si16 C315 H31O 109.5 .
Si16 C315 H31P 109.5 .
H31O C315 H31P 109.5 .
Si16 C315 H31Q 109.5 .
H31O C315 H31Q 109.5 .
H31P C315 H31Q 109.5 .
C319 C316 C318 108(2) .
C319 C316 C317 106(2) .
C318 C316 C317 104(2) .
C319 C316 Si16 116(2) .
C318 C316 Si16 111.5(18) .
C317 C316 Si16 110(2) .
C316 C317 H31R 109.5 .
C316 C317 H31S 109.5 .
H31R C317 H31S 109.5 .
C316 C317 H31T 109.5 .
H31R C317 H31T 109.5 .
H31S C317 H31T 109.5 .
C316 C318 H31U 109.5 .
C316 C318 H31V 109.5 .
H31U C318 H31V 109.5 .
C316 C318 H31W 109.5 .
H31U C318 H31W 109.5 .
H31V C318 H31W 109.5 .
C316 C319 H31$ 109.5 .
C316 C319 H31 109.5 .
H31$ C319 H31 109.5 .
C316 C319 H317 109.5 .
H31$ C319 H317 109.5 .
H31 C319 H317 109.5 .
O521 Ba3 O421 156.17(13) .
O521 Ba3 O501 73.05(17) .
O421 Ba3 O501 88.27(13) .
O521 Ba3 O541 73.68(18) .
O421 Ba3 O541 128.52(13) .
O501 Ba3 O541 112.88(18) .
O521 Ba3 O441 88.34(13) .
O421 Ba3 O441 71.81(17) .
O501 Ba3 O441 73.10(13) .
O541 Ba3 O441 157.52(13) .
O521 Ba3 O481 114.70(18) .
O421 Ba3 O481 71.23(13) .
O501 Ba3 O481 71.53(16) .
O541 Ba3 O481 72.35(17) .
O441 Ba3 O481 128.74(13) .
O521 Ba3 O401 129.35(13) .
O421 Ba3 O401 71.66(18) .
O501 Ba3 O401 156.54(13) .
O541 Ba3 O401 73.30(14) .
O441 Ba3 O401 110.3(2) .
O481 Ba3 O401 90.10(15) .
O521 Ba3 O461 72.74(13) .
O421 Ba3 O461 111.19(18) .
O501 Ba3 O461 130.24(14) .
O541 Ba3 O461 90.57(13) .
O441 Ba3 O461 70.88(18) .
O481 Ba3 O461 157.32(14) .
O401 Ba3 O461 70.32(19) .
N403 C401 N402 118.6(9) .
N403 C401 N401 123.3(10) .
N402 C401 N401 118.1(9) .
C401 N401 C404 125.8(9) .
C401 N401 H401 117.1 .
C404 N401 H401 117.1 .
C404 O401 Ba3 126.2(6) .
N403 C402 N405 129.9(10) .
N403 C402 C403 125.8(10) .
N405 C402 C403 104.2(10) .
C401 N402 H40A 120.0 .
C401 N402 H40B 120.0 .
H40A N402 H40B 120.0 .
C412 O402 C406 107.4(12) .
N404 C403 C402 111.6(9) .
N404 C403 C404 128.5(9) .
C402 C403 C404 119.8(10) .
C401 N403 C402 114.8(9) .
C409 O403 C407 103.8(10) .
O401 C404 N401 121.9(9) .
O401 C404 C403 127.6(9) .
N401 C404 C403 110.4(9) .
C405 N404 C403 102.8(9) .
C409 O404 C408 113.5(10) .
N404 C405 N405 115.3(12) .
N404 C405 H405 122.3 .
N405 C405 H405 122.3 .
C402 N405 C405 106.0(10) .
C402 N405 C406 130.1(10) .
C405 N405 C406 123.7(11) .
C413 O405 Si17 120.3(18) .
O402 C406 N405 102.5(12) .
O402 C406 C407 106.3(10) .
N405 C406 C407 112.6(11) .
O402 C406 H406 111.6 .
N405 C406 H406 111.6 .
C407 C406 H406 111.6 .
O403 C407 C406 98.5(11) .
O403 C407 C408 110.0(9) .
C406 C407 C408 103.5(9) .
O403 C407 H407 114.4 .
C406 C407 H407 114.4 .
C408 C407 H407 114.4 .
C407 C408 O404 93.6(12) .
C407 C408 C412 100.1(9) .
O404 C408 C412 122.4(11) .
C407 C408 H408 112.6 .
O404 C408 H408 112.6 .
C412 C408 H408 112.6 .
O404 C409 O403 107.1(10) .
O404 C409 C410 111.1(13) .
O403 C409 C410 107.0(12) .
O404 C409 C411 107.9(11) .
O403 C409 C411 108.7(11) .
C410 C409 C411 114.8(13) .
C409 C410 H41A 109.5 .
C409 C410 H41B 109.5 .
H41A C410 H41B 109.5 .
C409 C410 H41C 109.5 .
H41A C410 H41C 109.5 .
H41B C410 H41C 109.5 .
C409 C411 H41D 109.5 .
C409 C411 H41E 109.5 .
H41D C411 H41E 109.5 .
C409 C411 H41F 109.5 .
H41D C411 H41F 109.5 .
H41E C411 H41F 109.5 .
O402 C412 C413 119.2(14) .
O402 C412 C408 108.2(10) .
C413 C412 C408 118.3(15) .
O402 C412 H412 102.8 .
C413 C412 H412 102.8 .
C408 C412 H412 102.8 .
O405 C413 C412 109.1(18) .
O405 C413 H41G 109.9 .
C412 C413 H41G 109.9 .
O405 C413 H41H 109.9 .
C412 C413 H41H 109.9 .
H41G C413 H41H 108.3 .
C416 Si17 O405 107.0(14) .
C416 Si17 C415 119.6(18) .
O405 Si17 C415 103.6(17) .
C416 Si17 C414 116(2) .
O405 Si17 C414 96.3(19) .
C415 Si17 C414 110(2) .
Si17 C414 H41I 109.5 .
Si17 C414 H41J 109.5 .
H41I C414 H41J 109.5 .
Si17 C414 H41K 109.5 .
H41I C414 H41K 109.5 .
H41J C414 H41K 109.5 .
Si17 C415 H41L 109.5 .
Si17 C415 H41M 109.5 .
H41L C415 H41M 109.5 .
Si17 C415 H41N 109.5 .
H41L C415 H41N 109.5 .
H41M C415 H41N 109.5 .
C417 C416 C418 99.4(18) .
C417 C416 C419 103.4(18) .
C418 C416 C419 100.3(18) .
C417 C416 Si17 118.2(17) .
C418 C416 Si17 117(2) .
C419 C416 Si17 115.3(18) .
C416 C417 H41O 109.5 .
C416 C417 H41P 109.5 .
H41O C417 H41P 109.5 .
C416 C417 H41Q 109.5 .
H41O C417 H41Q 109.5 .
H41P C417 H41Q 109.5 .
C416 C418 H41R 109.5 .
C416 C418 H41S 109.5 .
H41R C418 H41S 109.5 .
C416 C418 H41T 109.5 .
H41R C418 H41T 109.5 .
H41S C418 H41T 109.5 .
C416 C419 H41U 109.5 .
C416 C419 H41V 109.5 .
H41U C419 H41V 109.5 .
C416 C419 H41W 109.5 .
H41U C419 H41W 109.5 .
H41V C419 H41W 109.5 .
N423 C421 N422 121.2(9) .
N423 C421 N421 123.9(9) .
N422 C421 N421 114.9(9) .
C421 N421 C424 122.6(8) .
C421 N421 H421 118.7 .
C424 N421 H421 118.7 .
C424 O421 Ba3 128.6(5) .
C423 C422 N423 128.5(8) .
C423 C422 N425 106.2(8) .
N423 C422 N425 125.3(8) .
C421 N422 H42C 120.0 .
C421 N422 H42D 120.0 .
H42C N422 H42D 120.0 .
C426 O422 C432 110.7(10) .
C422 C423 C424 120.3(8) .
C422 C423 N424 110.0(8) .
C424 C423 N424 129.7(8) .
C421 N423 C422 111.8(8) .
C427 O423 C429 107.6(8) .
O421 C424 C423 128.6(8) .
O421 C424 N421 118.6(8) .
C423 C424 N421 112.8(8) .
C425 N424 C423 103.3(8) .
C429 O424 C428 111.0(9) .
N424 C425 N425 115.3(9) .
N424 C425 H425 122.4 .
N425 C425 H425 122.4 .
C425 N425 C422 105.2(8) .
C425 N425 C426 124.6(8) .
C422 N425 C426 130.1(8) .
O422 C426 C427 109.4(10) .
O422 C426 N425 110.4(10) .
C427 C426 N425 116.7(9) .
O422 C426 H426 106.6 .
C427 C426 H426 106.6 .
N425 C426 H426 106.6 .
O423 C427 C426 111.2(9) .
O423 C427 C428 107.6(8) .
C426 C427 C428 103.7(10) .
O423 C427 H427 111.4 .
C426 C427 H427 111.4 .
C428 C427 H427 111.4 .
O424 C428 C432 109.9(12) .
O424 C428 C427 102.9(9) .
C432 C428 C427 105.3(10) .
O424 C428 H428 112.7 .
C432 C428 H428 112.7 .
C427 C428 H428 112.7 .
O424 C429 O423 109.3(9) .
O424 C429 C430 113.2(14) .
O423 C429 C430 107.4(12) .
O424 C429 C431 111.4(13) .
O423 C429 C431 111.6(11) .
C430 C429 C431 103.8(13) .
C429 C430 H43A 109.5 .
C429 C430 H43B 109.5 .
H43A C430 H43B 109.5 .
C429 C430 H43C 109.5 .
H43A C430 H43C 109.5 .
H43B C430 H43C 109.5 .
C429 C431 H43D 109.5 .
C429 C431 H43E 109.5 .
H43D C431 H43E 109.5 .
C429 C431 H43F 109.5 .
H43D C431 H43F 109.5 .
H43E C431 H43F 109.5 .
O422 C432 C433 110.4(13) .
O422 C432 C428 104.9(11) .
C433 C432 C428 108.7(13) .
O422 C432 H432 110.9 .
C433 C432 H432 110.9 .
C428 C432 H432 110.9 .
O425 C433 C432 103.2(17) .
O425 C433 H43G 111.1 .
C432 C433 H43G 111.1 .
O425 C433 H43H 111.1 .
C432 C433 H43H 111.1 .
H43G C433 H43H 109.1 .
C433 O425 Si18 151.2(19) .
O425 Si18 C435 109.9(19) .
O425 Si18 C434 112.3(16) .
C435 Si18 C434 111.7(18) .
O425 Si18 C436 106.0(13) .
C435 Si18 C436 116(2) .
C434 Si18 C436 100.7(15) .
Si18 C434 H43I 109.5 .
Si18 C434 H43J 109.5 .
H43I C434 H43J 109.5 .
Si18 C434 H43K 109.5 .
H43I C434 H43K 109.5 .
H43J C434 H43K 109.5 .
Si18 C435 H43L 109.5 .
Si18 C435 H43M 109.5 .
H43L C435 H43M 109.5 .
Si18 C435 H43N 109.5 .
H43L C435 H43N 109.5 .
H43M C435 H43N 109.5 .
C437 C436 C438 111(2) .
C437 C436 C439 111(2) .
C438 C436 C439 105(2) .
C437 C436 Si18 111(2) .
C438 C436 Si18 109.7(19) .
C439 C436 Si18 109(2) .
C436 C437 H43O 109.5 .
C436 C437 H43P 109.5 .
H43O C437 H43P 109.5 .
C436 C437 H43Q 109.5 .
H43O C437 H43Q 109.5 .
H43P C437 H43Q 109.5 .
C436 C438 H43R 109.5 .
C436 C438 H43S 109.5 .
H43R C438 H43S 109.5 .
C436 C438 H43T 109.5 .
H43R C438 H43T 109.5 .
H43S C438 H43T 109.5 .
C436 C439 H43U 109.5 .
C436 C439 H43V 109.5 .
H43U C439 H43V 109.5 .
C436 C439 H43W 109.5 .
H43U C439 H43W 109.5 .
H43V C439 H43W 109.5 .
O42E Si1H C43F 116.3(17) .
O42E Si1H C43E 99.6(18) .
C43F Si1H C43E 109.5(19) .
O42E Si1H C43D 105(2) .
C43F Si1H C43D 104.3(19) .
C43E Si1H C43D 123(3) .
Si1H C43D H43$ 109.5 .
Si1H C43D H43 109.5 .
H43$ C43D H43 109.5 .
Si1H C43D H437 109.5 .
H43$ C43D H437 109.5 .
H43 C43D H437 109.5 .
Si1H C43E H43$ 109.5 .
Si1H C43E H43 109.5 .
H43$ C43E H43 109.5 .
Si1H C43E H437 109.5 .
H43$ C43E H437 109.5 .
H43 C43E H437 109.5 .
C43H C43F C43G 109(2) .
C43H C43F C43I 103(2) .
C43G C43F C43I 102(2) .
C43H C43F Si1H 119(2) .
C43G C43F Si1H 115(2) .
C43I C43F Si1H 107(2) .
C43F C43G H43$ 109.5 .
C43F C43G H43 109.5 .
H43$ C43G H43 109.5 .
C43F C43G H437 109.5 .
H43$ C43G H437 109.5 .
H43 C43G H437 109.5 .
C43F C43H H43$ 109.5 .
C43F C43H H43 109.5 .
H43$ C43H H43 109.5 .
C43F C43H H437 109.5 .
H43$ C43H H437 109.5 .
H43 C43H H437 109.5 .
C43F C43I H43$ 109.5 .
C43F C43I H43 109.5 .
H43$ C43I H43 109.5 .
C43F C43I H437 109.5 .
H43$ C43I H437 109.5 .
H43 C43I H437 109.5 .
C43O Si1R C43P 112(2) .
C43O Si1R C43N 114(2) .
C43P Si1R C43N 110(2) .
Si1R C43N H43$ 109.5 .
Si1R C43N H43 109.5 .
H43$ C43N H43 109.5 .
Si1R C43N H437 109.5 .
H43$ C43N H437 109.5 .
H43 C43N H437 109.5 .
Si1R C43O H43$ 109.5 .
Si1R C43O H43 109.5 .
H43$ C43O H43 109.5 .
Si1R C43O H437 109.5 .
H43$ C43O H437 109.5 .
H43 C43O H437 109.5 .
C43Q C43P C43S 109(2) .
C43Q C43P C43R 106(2) .
C43S C43P C43R 106(2) .
C43Q C43P Si1R 113(2) .
C43S C43P Si1R 113(2) .
C43R C43P Si1R 110(2) .
C43P C43Q H43$ 109.5 .
C43P C43Q H43 109.5 .
H43$ C43Q H43 109.5 .
C43P C43Q H437 109.5 .
H43$ C43Q H437 109.5 .
H43 C43Q H437 109.5 .
C43P C43R H43$ 109.5 .
C43P C43R H43 109.5 .
H43$ C43R H43 109.5 .
C43P C43R H437 109.5 .
H43$ C43R H437 109.5 .
H43 C43R H437 109.5 .
C43P C43S H43$ 109.5 .
C43P C43S H43 109.5 .
H43$ C43S H43 109.5 .
C43P C43S H437 109.5 .
H43$ C43S H437 109.5 .
H43 C43S H437 109.5 .
O445 Si19 C454 112.3(8) .
O445 Si19 C455 105.5(6) .
C454 Si19 C455 106.9(9) .
O445 Si19 C456 108.0(10) .
C454 Si19 C456 111.6(11) .
C455 Si19 C456 112.5(10) .
N443 C441 N442 120.3(8) .
N443 C441 N441 123.2(8) .
N442 C441 N441 116.5(8) .
C444 N441 C441 123.1(7) .
C444 N441 H441 118.5 .
C441 N441 H441 118.5 .
C444 O441 Ba3 128.3(5) .
N443 C442 N445 128.5(8) .
N443 C442 C443 127.6(8) .
N445 C442 C443 103.9(7) .
C441 N442 H44A 120.0 .
C441 N442 H44B 120.0 .
H44A N442 H44B 120.0 .
C446 O442 C452 112.8(10) .
N444 C443 C442 112.5(8) .
N444 C443 C444 129.7(9) .
C442 C443 C444 117.8(8) .
C442 N443 C441 113.5(8) .
C449 O443 C447 107.5(8) .
O441 C444 N441 118.4(7) .
O441 C444 C443 126.6(8) .
N441 C444 C443 114.8(8) .
C445 N444 C443 100.4(9) .
C448 O444 C449 108.8(7) .
N444 C445 N445 117.2(9) .
N444 C445 H445 121.4 .
N445 C445 H445 121.4 .
C445 N445 C442 106.0(8) .
C445 N445 C446 119.4(9) .
C442 N445 C446 134.3(9) .
C453 O445 Si19 125.4(11) .
O442 C446 N445 116.9(12) .
O442 C446 C447 106.1(9) .
N445 C446 C447 110.7(10) .
O442 C446 H446 107.6 .
N445 C446 H446 107.6 .
C447 C446 H446 107.6 .
O443 C447 C448 103.4(8) .
O443 C447 C446 108.8(9) .
C448 C447 C446 103.7(10) .
O443 C447 H447 113.3 .
C448 C447 H447 113.3 .
C446 C447 H447 113.3 .
O444 C448 C447 104.8(9) .
O444 C448 C452 112.3(9) .
C447 C448 C452 102.0(9) .
O444 C448 H448 112.4 .
C447 C448 H448 112.4 .
C452 C448 H448 112.4 .
O443 C449 O444 105.9(8) .
O443 C449 C451 112.3(10) .
O444 C449 C451 107.0(9) .
O443 C449 C450 107.7(11) .
O444 C449 C450 112.4(11) .
C451 C449 C450 111.5(11) .
C449 C450 H45A 109.5 .
C449 C450 H45B 109.5 .
H45A C450 H45B 109.5 .
C449 C450 H45C 109.5 .
H45A C450 H45C 109.5 .
H45B C450 H45C 109.5 .
C449 C451 H45D 109.5 .
C449 C451 H45E 109.5 .
H45D C451 H45E 109.5 .
C449 C451 H45F 109.5 .
H45D C451 H45F 109.5 .
H45E C451 H45F 109.5 .
O442 C452 C453 114.3(13) .
O442 C452 C448 108.2(10) .
C453 C452 C448 111.6(12) .
O442 C452 H452 107.5 .
C453 C452 H452 107.5 .
C448 C452 H452 107.5 .
O445 C453 C452 109.3(12) .
O445 C453 H45G 109.8 .
C452 C453 H45G 109.8 .
O445 C453 H45H 109.8 .
C452 C453 H45H 109.8 .
H45G C453 H45H 108.3 .
Si19 C454 H45I 109.5 .
Si19 C454 H45J 109.5 .
H45I C454 H45J 109.5 .
Si19 C454 H45K 109.5 .
H45I C454 H45K 109.5 .
H45J C454 H45K 109.5 .
Si19 C455 H45L 109.5 .
Si19 C455 H45M 109.5 .
H45L C455 H45M 109.5 .
Si19 C455 H45N 109.5 .
H45L C455 H45N 109.5 .
H45M C455 H45N 109.5 .
C457 C456 C458 115(2) .
C457 C456 C459 116(2) .
C458 C456 C459 111(2) .
C457 C456 Si19 104.0(17) .
C458 C456 Si19 103.0(19) .
C459 C456 Si19 106.7(17) .
C456 C457 H45O 109.5 .
C456 C457 H45P 109.5 .
H45O C457 H45P 109.5 .
C456 C457 H45Q 109.5 .
H45O C457 H45Q 109.5 .
H45P C457 H45Q 109.5 .
C456 C458 H45R 109.5 .
C456 C458 H45S 109.5 .
H45R C458 H45S 109.5 .
C456 C458 H45T 109.5 .
H45R C458 H45T 109.5 .
H45S C458 H45T 109.5 .
C456 C459 H45U 109.5 .
C456 C459 H45V 109.5 .
H45U C459 H45V 109.5 .
C456 C459 H45W 109.5 .
H45U C459 H45W 109.5 .
H45V C459 H45W 109.5 .
N463 C461 N462 119.5(9) .
N463 C461 N461 123.9(9) .
N462 C461 N461 116.7(9) .
C464 N461 C461 123.4(8) .
C464 N461 H461 118.3 .
C461 N461 H461 118.3 .
C464 O461 Ba3 128.6(5) .
N463 C462 C463 131.6(9) .
N463 C462 N465 123.1(9) .
C463 C462 N465 105.0(10) .
C461 N462 H46A 120.0 .
C461 N462 H46B 120.0 .
H46A N462 H46B 120.0 .
C472 O462 C466 99.6(13) .
C462 C463 C464 116.4(9) .
C462 C463 N464 114.1(8) .
C464 C463 N464 129.5(9) .
C461 N463 C462 110.1(9) .
C467 O463 C469 106.6(9) .
O461 C464 N461 119.3(8) .
O461 C464 C463 125.8(9) .
N461 C464 C463 114.5(8) .
C465 N464 C463 101.0(9) .
C469 O464 C468 117.7(11) .
N464 C465 N465 114.8(10) .
N464 C465 H465 122.6 .
N465 C465 H465 122.6 .
C465 N465 C462 104.7(9) .
C465 N465 C466 122.4(10) .
C462 N465 C466 132.5(10) .
C473 O465 Si20 132.7(15) .
O462 C466 N465 107.8(10) .
O462 C466 C467 113.8(12) .
N465 C466 C467 118.2(10) .
O462 C466 C472 37.9(8) .
N465 C466 C472 107.8(9) .
C467 C466 C472 82.4(9) .
O462 C466 H466 105.3 .
N465 C466 H466 105.3 .
C467 C466 H466 105.3 .
C472 C466 H466 136.8 .
O463 C467 C466 109.5(10) .
O463 C467 C468 110.6(9) .
C466 C467 C468 94.0(12) .
O463 C467 H467 113.7 .
C466 C467 H467 113.7 .
C468 C467 H467 113.7 .
C472 C468 O464 117.4(12) .
C472 C468 C467 96.4(11) .
O464 C468 C467 87.8(13) .
C472 C468 H468 116.5 .
O464 C468 H468 116.5 .
C467 C468 H468 116.5 .
O463 C469 O464 104.7(10) .
O463 C469 C471 108.9(10) .
O464 C469 C471 108.0(10) .
O463 C469 C470 109.0(11) .
O464 C469 C470 112.7(12) .
C471 C469 C470 113.1(12) .
C469 C470 H47A 109.5 .
C469 C470 H47B 109.5 .
H47A C470 H47B 109.5 .
C469 C470 H47C 109.5 .
H47A C470 H47C 109.5 .
H47B C470 H47C 109.5 .
C469 C471 H47D 109.5 .
C469 C471 H47E 109.5 .
H47D C471 H47E 109.5 .
C469 C471 H47F 109.5 .
H47D C471 H47F 109.5 .
H47E C471 H47F 109.5 .
O462 C472 C468 124.1(16) .
O462 C472 C473 110.4(14) .
C468 C472 C473 106.6(15) .
O462 C472 C466 42.5(8) .
C468 C472 C466 85.9(11) .
C473 C472 C466 110.5(12) .
O462 C472 H472 104.7 .
C468 C472 H472 104.7 .
C473 C472 H472 104.7 .
C466 C472 H472 138.5 .
O465 C473 C472 122.7(18) .
O465 C473 H47G 106.7 .
C472 C473 H47G 106.7 .
O465 C473 H47H 106.7 .
C472 C473 H47H 106.7 .
H47G C473 H47H 106.6 .
O465 Si20 C476 114.7(13) .
O465 Si20 C475 103.8(15) .
C476 Si20 C475 112.7(16) .
O465 Si20 C474 110.1(14) .
C476 Si20 C474 105.6(15) .
C475 Si20 C474 110.0(17) .
Si20 C474 H47I 109.5 .
Si20 C474 H47J 109.5 .
H47I C474 H47J 109.5 .
Si20 C474 H47K 109.5 .
H47I C474 H47K 109.5 .
H47J C474 H47K 109.5 .
Si20 C475 H47L 109.5 .
Si20 C475 H47M 109.5 .
H47L C475 H47M 109.5 .
Si20 C475 H47N 109.5 .
H47L C475 H47N 109.5 .
H47M C475 H47N 109.5 .
C477 C476 C478 115(2) .
C477 C476 C479 106(2) .
C478 C476 C479 108(2) .
C477 C476 Si20 107.2(17) .
C478 C476 Si20 111.5(19) .
C479 C476 Si20 109(2) .
C476 C477 H47O 109.5 .
C476 C477 H47P 109.5 .
H47O C477 H47P 109.5 .
C476 C477 H47Q 109.5 .
H47O C477 H47Q 109.5 .
H47P C477 H47Q 109.5 .
C476 C478 H47R 109.5 .
C476 C478 H47S 109.5 .
H47R C478 H47S 109.5 .
C476 C478 H47T 109.5 .
H47R C478 H47T 109.5 .
H47S C478 H47T 109.5 .
C476 C479 H47U 109.5 .
C476 C479 H47V 109.5 .
H47U C479 H47V 109.5 .
C476 C479 H47W 109.5 .
H47U C479 H47W 109.5 .
H47V C479 H47W 109.5 .
N483 C481 N482 120.4(8) .
N483 C481 N481 123.6(9) .
N482 C481 N481 115.8(8) .
C484 N481 C481 124.7(7) .
C484 N481 H481 117.7 .
C481 N481 H481 117.7 .
C484 O481 Ba3 129.1(5) .
N483 C482 C483 129.7(8) .
N483 C482 N485 123.9(8) .
C483 C482 N485 106.3(8) .
C481 N482 H48A 120.0 .
C481 N482 H48B 120.0 .
H48A N482 H48B 120.0 .
C486 O482 C492 112.1(7) .
C482 C483 C484 120.0(8) .
C482 C483 N484 110.5(8) .
C484 C483 N484 129.5(7) .
C481 N483 C482 111.2(7) .
C489 O483 C487 107.5(8) .
O481 C484 N481 120.4(7) .
O481 C484 C483 128.8(8) .
N481 C484 C483 110.8(7) .
C485 N484 C483 105.0(7) .
C488 O484 C489 106.1(8) .
N484 C485 N485 110.8(8) .
N484 C485 H485 124.6 .
N485 C485 H485 124.6 .
C485 N485 C482 107.3(7) .
C485 N485 C486 124.1(8) .
C482 N485 C486 128.4(8) .
C493 O485 Si21 124.4(8) .
O482 C486 N485 109.4(8) .
O482 C486 C487 108.8(8) .
N485 C486 C487 113.4(8) .
O482 C486 H486 108.4 .
N485 C486 H486 108.4 .
C487 C486 H486 108.4 .
O483 C487 C486 110.7(9) .
O483 C487 C488 104.5(7) .
C486 C487 C488 104.0(9) .
O483 C487 H487 112.3 .
C486 C487 H487 112.3 .
C488 C487 H487 112.3 .
O484 C488 C487 102.3(8) .
O484 C488 C492 109.8(9) .
C487 C488 C492 103.7(9) .
O484 C488 H488 113.3 .
C487 C488 H488 113.3 .
C492 C488 H488 113.3 .
O483 C489 C491 109.3(10) .
O483 C489 O484 107.7(8) .
C491 C489 O484 107.6(10) .
O483 C489 C490 108.7(10) .
C491 C489 C490 112.4(11) .
O484 C489 C490 110.9(10) .
C489 C490 H49A 109.5 .
C489 C490 H49B 109.5 .
H49A C490 H49B 109.5 .
C489 C490 H49C 109.5 .
H49A C490 H49C 109.5 .
H49B C490 H49C 109.5 .
C489 C491 H49D 109.5 .
C489 C491 H49E 109.5 .
H49D C491 H49E 109.5 .
C489 C491 H49F 109.5 .
H49D C491 H49F 109.5 .
H49E C491 H49F 109.5 .
O482 C492 C493 111.3(9) .
O482 C492 C488 105.4(8) .
C493 C492 C488 112.4(9) .
O482 C492 H492 109.2 .
C493 C492 H492 109.2 .
C488 C492 H492 109.2 .
O485 C493 C492 111.8(10) .
O485 C493 H49G 109.3 .
C492 C493 H49G 109.3 .
O485 C493 H49H 109.3 .
C492 C493 H49H 109.3 .
H49G C493 H49H 107.9 .
O485 Si21 C496 105.2(9) .
O485 Si21 C495 115.3(9) .
C496 Si21 C495 117.2(11) .
O485 Si21 C494 105.5(8) .
C496 Si21 C494 110.1(10) .
C495 Si21 C494 103.0(11) .
Si21 C494 H49I 109.5 .
Si21 C494 H49J 109.5 .
H49I C494 H49J 109.5 .
Si21 C494 H49K 109.5 .
H49I C494 H49K 109.5 .
H49J C494 H49K 109.5 .
Si21 C495 H49L 109.5 .
Si21 C495 H49M 109.5 .
H49L C495 H49M 109.5 .
Si21 C495 H49N 109.5 .
H49L C495 H49N 109.5 .
H49M C495 H49N 109.5 .
C497 C496 C498 109.3(14) .
C497 C496 C499 100.3(14) .
C498 C496 C499 103.2(15) .
C497 C496 Si21 118.0(14) .
C498 C496 Si21 112.7(13) .
C499 C496 Si21 111.7(13) .
C496 C497 H49O 109.5 .
C496 C497 H49P 109.5 .
H49O C497 H49P 109.5 .
C496 C497 H49Q 109.5 .
H49O C497 H49Q 109.5 .
H49P C497 H49Q 109.5 .
C496 C498 H49R 109.5 .
C496 C498 H49S 109.5 .
H49R C498 H49S 109.5 .
C496 C498 H49T 109.5 .
H49R C498 H49T 109.5 .
H49S C498 H49T 109.5 .
C496 C499 H49U 109.5 .
C496 C499 H49V 109.5 .
H49U C499 H49V 109.5 .
C496 C499 H49W 109.5 .
H49U C499 H49W 109.5 .
H49V C499 H49W 109.5 .
N503 C501 N502 121.9(8) .
N503 C501 N501 125.9(8) .
N502 C501 N501 112.1(7) .
C501 N501 C504 122.2(7) .
C501 N501 H501 118.9 .
C504 N501 H501 118.9 .
C504 O501 Ba3 132.8(5) .
N503 C502 N505 126.0(7) .
N503 C502 C503 129.0(7) .
N505 C502 C503 105.0(7) .
C501 N502 H50D 120.0 .
C501 N502 H50E 120.0 .
H50D N502 H50E 120.0 .
C512 O502 C506 110.5(7) .
C502 C503 N504 112.4(7) .
C502 C503 C504 119.1(7) .
N504 C503 C504 128.5(7) .
C501 N503 C502 111.6(7) .
C509 O503 C507 109.6(8) .
O501 C504 C503 128.8(8) .
O501 C504 N501 119.0(7) .
C503 C504 N501 112.1(7) .
C505 N504 C503 102.0(6) .
C509 O504 C508 108.4(9) .
N504 C505 N505 114.1(8) .
N504 C505 H505 122.9 .
N505 C505 H505 122.9 .
C505 N505 C502 106.4(7) .
C505 N505 C506 125.8(7) .
C502 N505 C506 127.4(7) .
C513 O505 Si22 123.2(7) .
O502 C506 N505 108.7(7) .
O502 C506 C507 109.1(7) .
N505 C506 C507 112.9(8) .
O502 C506 H506 108.7 .
N505 C506 H506 108.7 .
C507 C506 H506 108.7 .
O503 C507 C506 112.4(9) .
O503 C507 C508 104.8(7) .
C506 C507 C508 104.0(9) .
O503 C507 H507 111.7 .
C506 C507 H507 111.7 .
C508 C507 H507 111.7 .
O504 C508 C512 114.5(12) .
O504 C508 C507 103.2(8) .
C512 C508 C507 106.2(8) .
O504 C508 H508 110.9 .
C512 C508 H508 110.9 .
C507 C508 H508 110.9 .
O503 C509 O504 109.8(8) .
O503 C509 C511 109.0(12) .
O504 C509 C511 103.7(13) .
O503 C509 C510 111.7(13) .
O504 C509 C510 109.2(13) .
C511 C509 C510 113.2(14) .
C509 C510 H51D 109.5 .
C509 C510 H51E 109.5 .
H51D C510 H51E 109.5 .
C509 C510 H51F 109.5 .
H51D C510 H51F 109.5 .
H51E C510 H51F 109.5 .
C509 C511 H51G 109.5 .
C509 C511 H51H 109.5 .
H51G C511 H51H 109.5 .
C509 C511 H51I 109.5 .
H51G C511 H51I 109.5 .
H51H C511 H51I 109.5 .
O502 C512 C508 109.0(8) .
O502 C512 C513 110.7(9) .
C508 C512 C513 116.0(10) .
O502 C512 H512 106.9 .
C508 C512 H512 106.9 .
C513 C512 H512 106.9 .
O505 C513 C512 112.5(9) .
O505 C513 H51J 109.1 .
C512 C513 H51J 109.1 .
O505 C513 H51K 109.1 .
C512 C513 H51K 109.1 .
H51J C513 H51K 107.8 .
O505 Si22 C516 107.0(6) .
O505 Si22 C515 109.9(9) .
C516 Si22 C515 117.9(10) .
O505 Si22 C514 110.8(9) .
C516 Si22 C514 115.8(9) .
C515 Si22 C514 95.1(12) .
Si22 C514 H51L 109.5 .
Si22 C514 H51M 109.5 .
H51L C514 H51M 109.5 .
Si22 C514 H51N 109.5 .
H51L C514 H51N 109.5 .
H51M C514 H51N 109.5 .
Si22 C515 H51O 109.5 .
Si22 C515 H51P 109.5 .
H51O C515 H51P 109.5 .
Si22 C515 H51Q 109.5 .
H51O C515 H51Q 109.5 .
H51P C515 H51Q 109.5 .
C519 C516 C517 109.8(12) .
C519 C516 C518 105.6(12) .
C517 C516 C518 104.6(12) .
C519 C516 Si22 110.8(10) .
C517 C516 Si22 114.3(10) .
C518 C516 Si22 111.3(11) .
C516 C517 H51R 109.5 .
C516 C517 H51S 109.5 .
H51R C517 H51S 109.5 .
C516 C517 H51T 109.5 .
H51R C517 H51T 109.5 .
H51S C517 H51T 109.5 .
C516 C518 H51U 109.5 .
C516 C518 H51V 109.5 .
H51U C518 H51V 109.5 .
C516 C518 H51W 109.5 .
H51U C518 H51W 109.5 .
H51V C518 H51W 109.5 .
C516 C519 H51$ 109.5 .
C516 C519 H51 109.5 .
H51$ C519 H51 109.5 .
C516 C519 H517 109.5 .
H51$ C519 H517 109.5 .
H51 C519 H517 109.5 .
N522 C521 N523 121.3(8) .
N522 C521 N521 116.2(7) .
N523 C521 N521 122.3(8) .
C524 N521 C521 125.7(7) .
C524 N521 H521 117.2 .
C521 N521 H521 117.2 .
C524 O521 Ba3 129.7(5) .
N523 C522 N525 125.8(8) .
N523 C522 C523 129.6(7) .
N525 C522 C523 104.6(7) .
C521 N522 H52A 120.0 .
C521 N522 H52B 120.0 .
H52A N522 H52B 120.0 .
C526 O522 C532 110.5(9) .
N524 C523 C522 111.7(7) .
N524 C523 C524 131.1(7) .
C522 C523 C524 117.2(7) .
C521 N523 C522 112.6(8) .
C529 O523 C527 106.5(10) .
O521 C524 N521 120.4(7) .
O521 C524 C523 126.9(8) .
N521 C524 C523 112.6(7) .
C525 N524 C523 103.3(8) .
C529 O524 C528 104.4(9) .
N524 C525 N525 114.6(9) .
N524 C525 H525 122.7 .
N525 C525 H525 122.7 .
C525 N525 C522 105.9(7) .
C525 N525 C526 127.4(8) .
C522 N525 C526 126.7(8) .
C533 O525 Si23 126.8(8) .
O522 C526 N525 109.4(9) .
O522 C526 C527 108.2(8) .
N525 C526 C527 113.5(9) .
O522 C526 H526 108.6 .
N525 C526 H526 108.6 .
C527 C526 H526 108.6 .
O523 C527 C528 105.4(9) .
O523 C527 C526 113.4(9) .
C528 C527 C526 103.9(10) .
O523 C527 H527 111.2 .
C528 C527 H527 111.2 .
C526 C527 H527 111.2 .
O524 C528 C527 103.1(10) .
O524 C528 C532 111.0(10) .
C527 C528 C532 106.7(10) .
O524 C528 H528 111.9 .
C527 C528 H528 111.9 .
C532 C528 H528 111.9 .
O523 C529 O524 109.8(10) .
O523 C529 C531 107.8(13) .
O524 C529 C531 115.4(13) .
O523 C529 C530 104.6(11) .
O524 C529 C530 112.1(12) .
C531 C529 C530 106.4(12) .
C529 C530 H53C 109.5 .
C529 C530 H53D 109.5 .
H53C C530 H53D 109.5 .
C529 C530 H53E 109.5 .
H53C C530 H53E 109.5 .
H53D C530 H53E 109.5 .
C529 C531 H53F 109.5 .
C529 C531 H53G 109.5 .
H53F C531 H53G 109.5 .
C529 C531 H53H 109.5 .
H53F C531 H53H 109.5 .
H53G C531 H53H 109.5 .
O522 C532 C533 108.2(10) .
O522 C532 C528 105.9(9) .
C533 C532 C528 115.7(11) .
O522 C532 H532 108.9 .
C533 C532 H532 108.9 .
C528 C532 H532 108.9 .
O525 C533 C532 114.5(11) .
O525 C533 H53I 108.6 .
C532 C533 H53I 108.6 .
O525 C533 H53J 108.6 .
C532 C533 H53J 108.6 .
H53I C533 H53J 107.6 .
O525 Si23 C536 106.6(9) .
O525 Si23 C534 118.8(13) .
C536 Si23 C534 127.8(14) .
O525 Si23 C535 103.0(9) .
C536 Si23 C535 105.9(10) .
C534 Si23 C535 88.6(15) .
Si23 C534 H53K 109.5 .
Si23 C534 H53L 109.5 .
H53K C534 H53L 109.5 .
Si23 C534 H53M 109.5 .
H53K C534 H53M 109.5 .
H53L C534 H53M 109.5 .
Si23 C535 H53N 109.5 .
Si23 C535 H53O 109.5 .
H53N C535 H53O 109.5 .
Si23 C535 H53P 109.5 .
H53N C535 H53P 109.5 .
H53O C535 H53P 109.5 .
C539 C536 C537 103.6(16) .
C539 C536 C538 100.7(15) .
C537 C536 C538 104.9(16) .
C539 C536 Si23 122.5(17) .
C537 C536 Si23 109.0(16) .
C538 C536 Si23 114.4(14) .
C536 C537 H53Q 109.5 .
C536 C537 H53R 109.5 .
H53Q C537 H53R 109.5 .
C536 C537 H53S 109.5 .
H53Q C537 H53S 109.5 .
H53R C537 H53S 109.5 .
C536 C538 H53T 109.5 .
C536 C538 H53U 109.5 .
H53T C538 H53U 109.5 .
C536 C538 H53V 109.5 .
H53T C538 H53V 109.5 .
H53U C538 H53V 109.5 .
C536 C539 H53W 109.5 .
C536 C539 H53$ 109.5 .
H53W C539 H53$ 109.5 .
C536 C539 H53 109.5 .
H53W C539 H53 109.5 .
H53$ C539 H53 109.5 .
O545 Si24 C556 112.3(7) .
O545 Si24 C554 109.3(7) .
C556 Si24 C554 119.7(12) .
O545 Si24 C555 102.8(7) .
C556 Si24 C555 107.8(13) .
C554 Si24 C555 103.2(16) .
N543 C541 N542 119.6(8) .
N543 C541 N541 124.5(8) .
N542 C541 N541 115.9(8) .
C541 N541 C544 124.1(7) .
C541 N541 H541 118.0 .
C544 N541 H541 118.0 .
C544 O541 Ba3 128.4(6) .
N543 C542 N545 126.5(8) .
N543 C542 C543 128.1(8) .
N545 C542 C543 105.5(8) .
C541 N542 H54D 120.0 .
C541 N542 H54E 120.0 .
H54D N542 H54E 120.0 .
C546 O542 C552 109.5(8) .
N544 C543 C542 111.7(7) .
N544 C543 C544 129.5(8) .
C542 C543 C544 118.7(8) .
C541 N543 C542 112.3(7) .
C547 O543 C549 107.4(7) .
O541 C544 N541 120.1(7) .
O541 C544 C543 127.7(8) .
N541 C544 C543 112.2(7) .
C545 N544 C543 102.1(7) .
C549 O544 C548 108.6(7) .
N544 C545 N545 114.7(8) .
N544 C545 H545 122.7 .
N545 C545 H545 122.7 .
C542 N545 C545 105.9(7) .
C542 N545 C546 127.5(8) .
C545 N545 C546 126.5(8) .
C553 O545 Si24 126.3(7) .
O542 C546 N545 108.2(9) .
O542 C546 C547 109.1(8) .
N545 C546 C547 113.3(9) .
O542 C546 H546 108.7 .
N545 C546 H546 108.7 .
C547 C546 H546 108.7 .
O543 C547 C548 109.4(8) .
O543 C547 C546 112.6(10) .
C548 C547 C546 100.6(9) .
O543 C547 H547 111.2 .
C548 C547 H547 111.2 .
C546 C547 H547 111.2 .
O544 C548 C547 100.2(8) .
O544 C548 C552 111.7(9) .
C547 C548 C552 110.0(9) .
O544 C548 H548 111.5 .
C547 C548 H548 111.5 .
C552 C548 H548 111.5 .
O544 C549 C551 108.7(11) .
O544 C549 O543 105.4(8) .
C551 C549 O543 109.7(11) .
O544 C549 C550 111.9(9) .
C551 C549 C550 115.6(12) .
O543 C549 C550 105.0(10) .
C549 C550 H55D 109.5 .
C549 C550 H55E 109.5 .
H55D C550 H55E 109.5 .
C549 C550 H55F 109.5 .
H55D C550 H55F 109.5 .
H55E C550 H55F 109.5 .
C549 C551 H55G 109.5 .
C549 C551 H55H 109.5 .
H55G C551 H55H 109.5 .
C549 C551 H55I 109.5 .
H55G C551 H55I 109.5 .
H55H C551 H55I 109.5 .
O542 C552 C548 106.6(8) .
O542 C552 C553 106.2(8) .
C548 C552 C553 113.8(9) .
O542 C552 H552 110.0 .
C548 C552 H552 110.0 .
C553 C552 H552 110.0 .
O545 C553 C552 112.6(9) .
O545 C553 H55J 109.1 .
C552 C553 H55J 109.1 .
O545 C553 H55K 109.1 .
C552 C553 H55K 109.1 .
H55J C553 H55K 107.8 .
Si24 C554 H55L 109.5 .
Si24 C554 H55M 109.5 .
H55L C554 H55M 109.5 .
Si24 C554 H55N 109.5 .
H55L C554 H55N 109.5 .
H55M C554 H55N 109.5 .
Si24 C555 H55O 109.5 .
Si24 C555 H55P 109.5 .
H55O C555 H55P 109.5 .
Si24 C555 H55Q 109.5 .
H55O C555 H55Q 109.5 .
H55P C555 H55Q 109.5 .
C558 C556 C557 99.5(17) .
C558 C556 C559 117(2) .
C557 C556 C559 117.0(18) .
C558 C556 Si24 110.5(15) .
C557 C556 Si24 115.1(17) .
C559 C556 Si24 98.5(16) .
C556 C557 H55R 109.5 .
C556 C557 H55S 109.5 .
H55R C557 H55S 109.5 .
C556 C557 H55T 109.5 .
H55R C557 H55T 109.5 .
H55S C557 H55T 109.5 .
C556 C558 H55U 109.5 .
C556 C558 H55V 109.5 .
H55U C558 H55V 109.5 .
C556 C558 H55W 109.5 .
H55U C558 H55W 109.5 .
H55V C558 H55W 109.5 .
C556 C559 H55$ 109.5 .
C556 C559 H55 109.5 .
H55$ C559 H55 109.5 .
C556 C559 H557 109.5 .
H55$ C559 H557 109.5 .
H55 C559 H557 109.5 .
O621 Ba4 O581 115.50(19) .
O621 Ba4 O561 74.54(19) .
O581 Ba4 O561 71.75(17) .
O621 Ba4 O601 73.52(18) .
O581 Ba4 O601 72.57(17) .
O561 Ba4 O601 113.93(19) .
O621 Ba4 O681 130.56(15) .
O581 Ba4 O681 87.31(14) .
O561 Ba4 O681 153.55(14) .
O601 Ba4 O681 72.94(13) .
O621 Ba4 O661 155.34(14) .
O581 Ba4 O661 72.82(13) .
O561 Ba4 O661 87.37(13) .
O601 Ba4 O661 130.18(12) .
O681 Ba4 O661 70.72(19) .
O621 Ba4 O701 73.98(15) .
O581 Ba4 O701 155.69(14) .
O561 Ba4 O701 132.13(14) .
O601 Ba4 O701 90.25(14) .
O681 Ba4 O701 70.9(2) .
O661 Ba4 O701 108.38(19) .
O621 Ba4 O641 88.61(14) .
O581 Ba4 O641 129.42(15) .
O561 Ba4 O641 73.52(14) .
O601 Ba4 O641 157.01(15) .
O681 Ba4 O641 110.65(19) .
O661 Ba4 O641 69.97(18) .
O701 Ba4 O641 70.6(2) .
O621 Ba4 O34A 57.92(14) .
O581 Ba4 O34A 57.60(13) .
O561 Ba4 O34A 58.50(13) .
O601 Ba4 O34A 55.47(13) .
O681 Ba4 O34A 123.12(14) .
O661 Ba4 O34A 125.63(13) .
O701 Ba4 O34A 125.98(14) .
O641 Ba4 O34A 126.23(14) .
C576 Si25 O565 109.2(9) .
C576 Si25 C574 109(2) .
O565 Si25 C574 105.0(18) .
C576 Si25 C575 98.3(13) .
O565 Si25 C575 104.6(11) .
C574 Si25 C575 130(2) .
N562 C561 N563 119.8(8) .
N562 C561 N561 119.6(8) .
N563 C561 N561 120.5(8) .
C564 N561 C561 126.3(8) .
C564 N561 H561 116.9 .
C561 N561 H561 116.9 .
C564 O561 Ba4 130.5(5) .
N563 C562 N565 128.2(9) .
N563 C562 C563 126.9(8) .
N565 C562 C563 104.8(8) .
C561 N562 H56A 120.0 .
C561 N562 H56B 120.0 .
H56A N562 H56B 120.0 .
C566 O562 C572 111.3(9) .
N564 C563 C564 131.4(9) .
N564 C563 C562 111.1(8) .
C564 C563 C562 117.4(8) .
C561 N563 C562 115.3(8) .
C569 O563 C567 113.5(12) .
O561 C564 N561 119.9(8) .
O561 C564 C563 126.5(9) .
N561 C564 C563 113.5(8) .
C565 N564 C563 102.4(8) .
C569 O564 C568 110.6(10) .
N564 C565 N565 116.5(9) .
N564 C565 H565 121.8 .
N565 C565 H565 121.8 .
C562 N565 C565 105.0(8) .
C562 N565 C566 126.4(9) .
C565 N565 C566 128.5(9) .
C573 O565 Si25 124.6(9) .
O562 C566 N565 108.2(9) .
O562 C566 C567 107.2(9) .
N565 C566 C567 114.8(9) .
O562 C566 H566 108.8 .
N565 C566 H566 108.8 .
C567 C566 H566 108.8 .
O563 C567 C566 111.5(13) .
O563 C567 C568 107.4(10) .
C566 C567 C568 104.8(11) .
O563 C567 H567 111.0 .
C566 C567 H567 111.0 .
C568 C567 H567 111.0 .
C572 C568 O564 113.6(11) .
C572 C568 C567 107.1(12) .
O564 C568 C567 97.5(10) .
C572 C568 H568 112.5 .
O564 C568 H568 112.5 .
C567 C568 H568 112.5 .
O563 C569 O564 104.0(15) .
O563 C569 C570 114.6(16) .
O564 C569 C570 110.7(16) .
O563 C569 C571 94.1(16) .
O564 C569 C571 111.0(17) .
C570 C569 C571 120.3(17) .
C569 C570 H57D 109.5 .
C569 C570 H57E 109.5 .
H57D C570 H57E 109.5 .
C569 C570 H57F 109.5 .
H57D C570 H57F 109.5 .
H57E C570 H57F 109.5 .
C569 C571 H57G 109.5 .
C569 C571 H57H 109.5 .
H57G C571 H57H 109.5 .
C569 C571 H57I 109.5 .
H57G C571 H57I 109.5 .
H57H C571 H57I 109.5 .
O562 C572 C568 106.9(10) .
O562 C572 C573 106.6(10) .
C568 C572 C573 113.8(11) .
O562 C572 H572 109.8 .
C568 C572 H572 109.8 .
C573 C572 H572 109.8 .
O565 C573 C572 112.5(12) .
O565 C573 H57J 109.1 .
C572 C573 H57J 109.1 .
O565 C573 H57K 109.1 .
C572 C573 H57K 109.1 .
H57J C573 H57K 107.8 .
Si25 C574 H57L 109.5 .
Si25 C574 H57M 109.5 .
H57L C574 H57M 109.5 .
Si25 C574 H57N 109.5 .
H57L C574 H57N 109.5 .
H57M C574 H57N 109.5 .
Si25 C575 H57O 109.5 .
Si25 C575 H57P 109.5 .
H57O C575 H57P 109.5 .
Si25 C575 H57Q 109.5 .
H57O C575 H57Q 109.5 .
H57P C575 H57Q 109.5 .
C579 C576 C577 106.6(16) .
C579 C576 Si25 115.0(15) .
C577 C576 Si25 117.6(15) .
C579 C576 C578 100.6(14) .
C577 C576 C578 99.9(14) .
Si25 C576 C578 114.8(13) .
C576 C577 H57R 109.5 .
C576 C577 H57S 109.5 .
H57R C577 H57S 109.5 .
C576 C577 H57T 109.5 .
H57R C577 H57T 109.5 .
H57S C577 H57T 109.5 .
C576 C578 H57U 109.5 .
C576 C578 H57V 109.5 .
H57U C578 H57V 109.5 .
C576 C578 H57W 109.5 .
H57U C578 H57W 109.5 .
H57V C578 H57W 109.5 .
C576 C579 H57$ 109.5 .
C576 C579 H57 109.5 .
H57$ C579 H57 109.5 .
C576 C579 H577 109.5 .
H57$ C579 H577 109.5 .
H57 C579 H577 109.5 .
N582 C581 N583 120.2(8) .
N582 C581 N581 117.5(8) .
N583 C581 N581 122.3(8) .
C584 N581 C581 123.7(8) .
C584 N581 H581 118.1 .
C581 N581 H581 118.1 .
C584 O581 Ba4 130.4(5) .
N585 C582 C583 107.7(8) .
N585 C582 N583 125.5(8) .
C583 C582 N583 126.8(8) .
C581 N582 H58D 120.0 .
C581 N582 H58E 120.0 .
H58D N582 H58E 120.0 .
C586 O582 C592 111.5(7) .
C582 C583 C584 120.4(8) .
C582 C583 N584 109.6(7) .
C584 C583 N584 129.9(8) .
C581 N583 C582 112.9(7) .
C589 O583 C587 108.6(7) .
O581 C584 N581 118.9(8) .
O581 C584 C583 127.4(8) .
N581 C584 C583 113.7(8) .
C585 N584 C583 102.9(7) .
C589 O584 C588 106.8(7) .
N584 C585 N585 112.9(8) .
N584 C585 H585 123.5 .
N585 C585 H585 123.5 .
C582 N585 C585 106.9(7) .
C582 N585 C586 129.2(8) .
C585 N585 C586 123.9(8) .
C593 O585 Si6B 127.0(7) .
C593 O585 Si26 121.4(7) .
Si6B O585 Si26 25.1(3) .
O582 C586 N585 107.7(7) .
O582 C586 C587 108.3(8) .
N585 C586 C587 111.8(8) .
O582 C586 H586 109.6 .
N585 C586 H586 109.6 .
C587 C586 H586 109.6 .
O583 C587 C586 109.3(9) .
O583 C587 C588 104.0(7) .
C586 C587 C588 101.5(8) .
O583 C587 H587 113.6 .
C586 C587 H587 113.6 .
C588 C587 H587 113.6 .
O584 C588 C592 110.2(9) .
O584 C588 C587 101.0(8) .
C592 C588 C587 104.7(8) .
O584 C588 H588 113.3 .
C592 C588 H588 113.3 .
C587 C588 H588 113.3 .
O584 C589 O583 107.0(7) .
O584 C589 C591 110.0(9) .
O583 C589 C591 105.9(10) .
O584 C589 C590 110.9(10) .
O583 C589 C590 109.7(9) .
C591 C589 C590 113.1(10) .
C589 C590 H59D 109.5 .
C589 C590 H59E 109.5 .
H59D C590 H59E 109.5 .
C589 C590 H59F 109.5 .
H59D C590 H59F 109.5 .
H59E C590 H59F 109.5 .
C589 C591 H59G 109.5 .
C589 C591 H59H 109.5 .
H59G C591 H59H 109.5 .
C589 C591 H59I 109.5 .
H59G C591 H59I 109.5 .
H59H C591 H59I 109.5 .
O582 C592 C593 110.3(8) .
O582 C592 C588 106.0(8) .
C593 C592 C588 109.9(9) .
O582 C592 H592 110.2 .
C593 C592 H592 110.2 .
C588 C592 H592 110.2 .
O585 C593 C592 109.5(9) .
O585 C593 H59J 109.8 .
C592 C593 H59J 109.8 .
O585 C593 H59K 109.8 .
C592 C593 H59K 109.8 .
H59J C593 H59K 108.2 .
O585 Si26 C596 119.8(9) .
O585 Si26 C595 113.3(9) .
C596 Si26 C595 124.5(12) .
O585 Si26 C594 90.3(11) .
C596 Si26 C594 96.2(13) .
C595 Si26 C594 98.7(15) .
Si26 C594 H59L 109.5 .
Si26 C594 H59M 109.5 .
H59L C594 H59M 109.5 .
Si26 C594 H59N 109.5 .
H59L C594 H59N 109.5 .
H59M C594 H59N 109.5 .
Si26 C595 H59O 109.5 .
Si26 C595 H59P 109.5 .
H59O C595 H59P 109.5 .
Si26 C595 H59Q 109.5 .
H59O C595 H59Q 109.5 .
H59P C595 H59Q 109.5 .
C599 C596 C598 106.3(18) .
C599 C596 C597 106.6(17) .
C598 C596 C597 104.7(18) .
C599 C596 Si26 120.6(18) .
C598 C596 Si26 106.9(16) .
C597 C596 Si26 110.5(16) .
C596 C597 H59R 109.5 .
C596 C597 H59S 109.5 .
H59R C597 H59S 109.5 .
C596 C597 H59T 109.5 .
H59R C597 H59T 109.5 .
H59S C597 H59T 109.5 .
C596 C598 H59U 109.5 .
C596 C598 H59V 109.5 .
H59U C598 H59V 109.5 .
C596 C598 H59W 109.5 .
H59U C598 H59W 109.5 .
H59V C598 H59W 109.5 .
C596 C599 H59$ 109.5 .
C596 C599 H59 109.5 .
H59$ C599 H59 109.5 .
C596 C599 H597 109.5 .
H59$ C599 H597 109.5 .
H59 C599 H597 109.5 .
O585 Si6B C96B 110.2(10) .
O585 Si6B C94B 116.6(10) .
C96B Si6B C94B 127.2(13) .
O585 Si6B C95B 94.2(18) .
C96B Si6B C95B 104(2) .
C94B Si6B C95B 96(2) .
Si6B C94B H94D 109.5 .
Si6B C94B H94E 109.5 .
H94D C94B H94E 109.5 .
Si6B C94B H94F 109.5 .
H94D C94B H94F 109.5 .
H94E C94B H94F 109.5 .
Si6B C95B H95D 109.5 .
Si6B C95B H95E 109.5 .
H95D C95B H95E 109.5 .
Si6B C95B H95F 109.5 .
H95D C95B H95F 109.5 .
H95E C95B H95F 109.5 .
C97B C96B C99B 106.4(17) .
C97B C96B C98B 103.0(18) .
C99B C96B C98B 100.3(17) .
C97B C96B Si6B 115.9(17) .
C99B C96B Si6B 123.3(18) .
C98B C96B Si6B 104.8(16) .
C96B C97B H97D 109.5 .
C96B C97B H97E 109.5 .
H97D C97B H97E 109.5 .
C96B C97B H97F 109.5 .
H97D C97B H97F 109.5 .
H97E C97B H97F 109.5 .
C96B C98B H98D 109.5 .
C96B C98B H98E 109.5 .
H98D C98B H98E 109.5 .
C96B C98B H98F 109.5 .
H98D C98B H98F 109.5 .
H98E C98B H98F 109.5 .
C96B C99B H99D 109.5 .
C96B C99B H99E 109.5 .
H99D C99B H99E 109.5 .
C96B C99B H99F 109.5 .
H99D C99B H99F 109.5 .
H99E C99B H99F 109.5 .
N603 C601 N602 120.1(8) .
N603 C601 N601 122.8(8) .
N602 C601 N601 117.0(8) .
C601 N601 C604 125.7(8) .
C601 N601 H601 117.2 .
C604 N601 H601 117.2 .
C604 O601 Ba4 128.1(5) .
N603 C602 N605 126.6(9) .
N603 C602 C603 126.2(9) .
N605 C602 C603 107.1(8) .
C601 N602 H60A 120.0 .
C601 N602 H60B 120.0 .
H60A N602 H60B 120.0 .
C606 O602 C612 111.8(8) .
C604 C603 C602 120.5(8) .
C604 C603 N604 129.8(8) .
C602 C603 N604 109.6(8) .
C601 N603 C602 113.5(8) .
C607 O603 C609 110.1(8) .
O601 C604 N601 120.2(8) .
O601 C604 C603 128.6(8) .
N601 C604 C603 111.1(8) .
C605 N604 C603 103.3(7) .
C609 O604 C608 110.3(8) .
N604 C605 N605 114.7(8) .
N604 C605 H605 122.6 .
N605 C605 H605 122.6 .
C605 N605 C602 105.2(8) .
C605 N605 C606 127.7(8) .
C602 N605 C606 127.0(8) .
C613 O605 Si27 127.4(9) .
O602 C606 N605 108.5(8) .
O602 C606 C607 109.0(9) .
N605 C606 C607 115.2(9) .
O602 C606 H606 108.0 .
N605 C606 H606 108.0 .
C607 C606 H606 108.0 .
O603 C607 C606 114.1(9) .
O603 C607 C608 104.1(7) .
C606 C607 C608 103.3(8) .
O603 C607 H607 111.6 .
C606 C607 H607 111.6 .
C608 C607 H607 111.6 .
O604 C608 C612 109.7(9) .
O604 C608 C607 98.7(8) .
C612 C608 C607 104.7(8) .
O604 C608 H608 114.1 .
C612 C608 H608 114.1 .
C607 C608 H608 114.1 .
O604 C609 C610 112.5(10) .
O604 C609 O603 102.6(8) .
C610 C609 O603 110.1(10) .
O604 C609 C611 109.4(10) .
C610 C609 C611 114.7(10) .
O603 C609 C611 106.6(9) .
C609 C610 H61A 109.5 .
C609 C610 H61B 109.5 .
H61A C610 H61B 109.5 .
C609 C610 H61C 109.5 .
H61A C610 H61C 109.5 .
H61B C610 H61C 109.5 .
C609 C611 H61D 109.5 .
C609 C611 H61E 109.5 .
H61D C611 H61E 109.5 .
C609 C611 H61F 109.5 .
H61D C611 H61F 109.5 .
H61E C611 H61F 109.5 .
C613 C612 O602 107.7(10) .
C613 C612 C608 111.3(10) .
O602 C612 C608 104.9(9) .
C613 C612 H612 110.9 .
O602 C612 H612 110.9 .
C608 C612 H612 110.9 .
O605 Si27 C616 109.2(13) .
O605 Si27 C615 111.7(13) .
C616 Si27 C615 120.6(15) .
O605 Si27 C614 105.8(12) .
C616 Si27 C614 109.3(14) .
C615 Si27 C614 98.9(17) .
C612 C613 O605 111.7(11) .
C612 C613 H61G 109.3 .
O605 C613 H61G 109.3 .
C612 C613 H61H 109.3 .
O605 C613 H61H 109.3 .
H61G C613 H61H 108.0 .
Si27 C614 H61I 109.5 .
Si27 C614 H61J 109.5 .
H61I C614 H61J 109.5 .
Si27 C614 H61K 109.5 .
H61I C614 H61K 109.5 .
H61J C614 H61K 109.5 .
Si27 C615 H61L 109.5 .
Si27 C615 H61M 109.5 .
H61L C615 H61M 109.5 .
Si27 C615 H61N 109.5 .
H61L C615 H61N 109.5 .
H61M C615 H61N 109.5 .
C619 C616 C617 109(2) .
C619 C616 C618 106(2) .
C617 C616 C618 100.1(19) .
C619 C616 Si27 117(2) .
C617 C616 Si27 114(2) .
C618 C616 Si27 109.0(18) .
C616 C617 H61O 109.5 .
C616 C617 H61P 109.5 .
H61O C617 H61P 109.5 .
C616 C617 H61Q 109.5 .
H61O C617 H61Q 109.5 .
H61P C617 H61Q 109.5 .
C616 C618 H61R 109.5 .
C616 C618 H61S 109.5 .
H61R C618 H61S 109.5 .
C616 C618 H61T 109.5 .
H61R C618 H61T 109.5 .
H61S C618 H61T 109.5 .
C616 C619 H61U 109.5 .
C616 C619 H61V 109.5 .
H61U C619 H61V 109.5 .
C616 C619 H61W 109.5 .
H61U C619 H61W 109.5 .
H61V C619 H61W 109.5 .
O625 Si28 C635 107.2(9) .
O625 Si28 C636 106.4(6) .
C635 Si28 C636 110.9(10) .
O625 Si28 C634 113.5(7) .
C635 Si28 C634 113.3(10) .
C636 Si28 C634 105.4(8) .
N623 C621 N621 125.1(10) .
N623 C621 N622 117.9(10) .
N621 C621 N622 116.9(9) .
C621 N621 C624 124.7(8) .
C621 N621 H621 117.6 .
C624 N621 H621 117.6 .
C624 O621 Ba4 129.6(5) .
C623 C622 N623 127.8(9) .
C623 C622 N625 107.5(8) .
N623 C622 N625 124.4(9) .
C621 N622 H62C 120.0 .
C621 N622 H62D 120.0 .
H62C N622 H62D 120.0 .
C626 O622 C632 109.7(9) .
C622 C623 C624 119.4(9) .
C622 C623 N624 110.1(8) .
C624 C623 N624 130.5(8) .
C621 N623 C622 110.1(8) .
C629 O623 C627 110.4(9) .
O621 C624 C623 127.1(8) .
O621 C624 N621 120.2(8) .
C623 C624 N621 112.6(8) .
C625 N624 C623 104.1(7) .
C628 O624 C629 107.7(9) .
N624 C625 N625 113.1(9) .
N624 C625 H625 123.4 .
N625 C625 H625 123.4 .
C625 N625 C622 105.1(8) .
C625 N625 C626 126.5(9) .
C622 N625 C626 128.3(8) .
C633 O625 Si28 123.4(8) .
O622 C626 N625 108.9(8) .
O622 C626 C627 109.1(9) .
N625 C626 C627 112.8(9) .
O622 C626 H626 108.6 .
N625 C626 H626 108.6 .
C627 C626 H626 108.6 .
O623 C627 C628 108.3(9) .
O623 C627 C626 111.8(10) .
C628 C627 C626 98.0(10) .
O623 C627 H627 112.6 .
C628 C627 H627 112.6 .
C626 C627 H627 112.6 .
C632 C628 O624 111.8(11) .
C632 C628 C627 108.1(10) .
O624 C628 C627 98.4(9) .
C632 C628 H628 112.5 .
O624 C628 H628 112.5 .
C627 C628 H628 112.5 .
O623 C629 O624 105.9(10) .
O623 C629 C631 110.3(14) .
O624 C629 C631 105.6(12) .
O623 C629 C630 110.6(12) .
O624 C629 C630 111.3(13) .
C631 C629 C630 112.7(13) .
C629 C630 H63A 109.5 .
C629 C630 H63B 109.5 .
H63A C630 H63B 109.5 .
C629 C630 H63C 109.5 .
H63A C630 H63C 109.5 .
H63B C630 H63C 109.5 .
C629 C631 H63D 109.5 .
C629 C631 H63E 109.5 .
H63D C631 H63E 109.5 .
C629 C631 H63F 109.5 .
H63D C631 H63F 109.5 .
H63E C631 H63F 109.5 .
O622 C632 C628 109.3(9) .
O622 C632 C633 109.6(9) .
C628 C632 C633 112.6(10) .
O622 C632 H632 108.4 .
C628 C632 H632 108.4 .
C633 C632 H632 108.4 .
O625 C633 C632 110.1(10) .
O625 C633 H63G 109.6 .
C632 C633 H63G 109.6 .
O625 C633 H63H 109.6 .
C632 C633 H63H 109.6 .
H63G C633 H63H 108.2 .
Si28 C634 H63I 109.5 .
Si28 C634 H63J 109.5 .
H63I C634 H63J 109.5 .
Si28 C634 H63K 109.5 .
H63I C634 H63K 109.5 .
H63J C634 H63K 109.5 .
Si28 C635 H63L 109.5 .
Si28 C635 H63M 109.5 .
H63L C635 H63M 109.5 .
Si28 C635 H63N 109.5 .
H63L C635 H63N 109.5 .
H63M C635 H63N 109.5 .
C639 C636 C638 108.3(15) .
C639 C636 C637 116.6(14) .
C638 C636 C637 109.6(15) .
C639 C636 Si28 110.2(12) .
C638 C636 Si28 106.4(12) .
C637 C636 Si28 105.2(11) .
C636 C637 H63O 109.5 .
C636 C637 H63P 109.5 .
H63O C637 H63P 109.5 .
C636 C637 H63Q 109.5 .
H63O C637 H63Q 109.5 .
H63P C637 H63Q 109.5 .
C636 C638 H63R 109.5 .
C636 C638 H63S 109.5 .
H63R C638 H63S 109.5 .
C636 C638 H63T 109.5 .
H63R C638 H63T 109.5 .
H63S C638 H63T 109.5 .
C636 C639 H63U 109.5 .
C636 C639 H63V 109.5 .
H63U C639 H63V 109.5 .
C636 C639 H63W 109.5 .
H63U C639 H63W 109.5 .
H63V C639 H63W 109.5 .
N643 C641 N642 120.2(10) .
N643 C641 N641 124.4(10) .
N642 C641 N641 115.3(8) .
C644 N641 C641 123.3(8) .
C644 N641 H641 118.3 .
C641 N641 H641 118.3 .
C644 O641 Ba4 126.6(6) .
N643 C642 N645 126.3(11) .
N643 C642 C643 128.8(9) .
N645 C642 C643 104.8(12) .
C641 N642 H64A 120.0 .
C641 N642 H64B 120.0 .
H64A N642 H64B 120.0 .
C646 O642 C652 109.6(12) .
N644 C643 C642 113.1(10) .
N644 C643 C644 132.7(12) .
C642 C643 C644 114.0(11) .
C641 N643 C642 112.9(9) .
C647 O643 C649 105.1(11) .
O641 C644 N641 122.4(9) .
O641 C644 C643 121.3(11) .
N641 C644 C643 116.2(10) .
C645 N644 C643 100.8(12) .
C649 O644 C648 113.5(12) .
N645 C645 N644 114.3(12) .
N645 C645 H645 122.9 .
N644 C645 H645 122.9 .
C645 N645 C642 107.0(11) .
C645 N645 C646 112.7(11) .
C642 N645 C646 140.0(12) .
O642 C646 N645 106.6(13) .
O642 C646 C647 107.6(10) .
N645 C646 C647 107.2(11) .
O642 C646 H646 111.7 .
N645 C646 H646 111.7 .
C647 C646 H646 111.7 .
O643 C647 C648 106.5(10) .
O643 C647 C646 104.3(10) .
C648 C647 C646 102.5(9) .
O643 C647 H647 114.2 .
C648 C647 H647 114.2 .
C646 C647 H647 114.2 .
O644 C648 C647 101.2(12) .
O644 C648 C652 117.4(15) .
C647 C648 C652 105.0(10) .
O644 C648 H648 110.8 .
C647 C648 H648 110.8 .
C652 C648 H648 110.8 .
O644 C649 O643 103.8(16) .
O644 C649 C650 114.3(18) .
O643 C649 C650 103.1(17) .
O644 C649 C651 117(2) .
O643 C649 C651 104.3(13) .
C650 C649 C651 112(2) .
C649 C650 H65A 109.5 .
C649 C650 H65B 109.5 .
H65A C650 H65B 109.5 .
C649 C650 H65C 109.5 .
H65A C650 H65C 109.5 .
H65B C650 H65C 109.5 .
C649 C651 H65D 109.5 .
C649 C651 H65E 109.5 .
H65D C651 H65E 109.5 .
C649 C651 H65F 109.5 .
H65D C651 H65F 109.5 .
H65E C651 H65F 109.5 .
O642 C652 C653 104.3(13) .
O642 C652 C648 107.5(11) .
C653 C652 C648 117.9(15) .
O642 C652 H652 108.9 .
C653 C652 H652 108.9 .
C648 C652 H652 108.9 .
O645 C653 C652 107(2) .
O645 C653 H65G 110.2 .
C652 C653 H65G 110.2 .
O645 C653 H65H 110.2 .
C652 C653 H65H 110.2 .
H65G C653 H65H 108.5 .
C653 O645 Si29 111.2(16) .
O645 Si29 C656 128.0(15) .
O645 Si29 C654 105.7(14) .
C656 Si29 C654 108.1(15) .
O645 Si29 C655 93.9(15) .
C656 Si29 C655 109.8(16) .
C654 Si29 C655 110(2) .
Si29 C654 H65I 109.5 .
Si29 C654 H65J 109.5 .
H65I C654 H65J 109.5 .
Si29 C654 H65K 109.5 .
H65I C654 H65K 109.5 .
H65J C654 H65K 109.5 .
Si29 C655 H65I 109.5 .
Si29 C655 H65J 109.5 .
H65I C655 H65J 109.5 .
Si29 C655 H65K 109.5 .
H65I C655 H65K 109.5 .
H65J C655 H65K 109.5 .
C657 C656 C659 101.6(18) .
C657 C656 Si29 120.7(19) .
C659 C656 Si29 113.9(18) .
C657 C656 C658 100.9(17) .
C659 C656 C658 97.6(17) .
Si29 C656 C658 118.5(17) .
C656 C657 H65L 109.5 .
C656 C657 H65M 109.5 .
H65L C657 H65M 109.5 .
C656 C657 H65N 109.5 .
H65L C657 H65N 109.5 .
H65M C657 H65N 109.5 .
C656 C658 H65O 109.5 .
C656 C658 H65P 109.5 .
H65O C658 H65P 109.5 .
C656 C658 H65Q 109.5 .
H65O C658 H65Q 109.5 .
H65P C658 H65Q 109.5 .
C656 C659 H65R 109.5 .
C656 C659 H65S 109.5 .
H65R C659 H65S 109.5 .
C656 C659 H65T 109.5 .
H65R C659 H65T 109.5 .
H65S C659 H65T 109.5 .
N662 C661 N663 118.8(8) .
N662 C661 N661 117.9(9) .
N663 C661 N661 123.3(9) .
C661 N661 C664 124.5(8) .
C661 N661 H661 117.8 .
C664 N661 H661 117.8 .
C664 O661 Ba4 129.5(5) .
N665 C662 C663 107.0(8) .
N665 C662 N663 126.6(9) .
C663 C662 N663 126.4(9) .
C661 N662 H66A 120.0 .
C661 N662 H66B 120.0 .
H66A N662 H66B 120.0 .
C672 O662 C666 111.7(9) .
C662 C663 N664 111.0(9) .
C662 C663 C664 121.5(8) .
N664 C663 C664 127.3(8) .
C661 N663 C662 113.2(8) .
C667 O663 C66I 102.2(10) .
C667 O663 C669 111.6(11) .
C66I O663 C669 60.3(12) .
O661 C664 C663 129.7(8) .
O661 C664 N661 119.4(8) .
C663 C664 N661 111.0(8) .
C665 N664 C663 101.0(8) .
C668 O664 C66I 102.9(10) .
C668 O664 C669 107.7(11) .
C66I O664 C669 59.4(13) .
N664 C665 N665 114.9(10) .
N664 C665 H665 122.5 .
N665 C665 H665 122.5 .
C665 N665 C662 106.0(8) .
C665 N665 C666 124.4(9) .
C662 N665 C666 129.2(9) .
C673 O665 Si30 130.0(7) .
O662 C666 N665 110.3(9) .
O662 C666 C667 107.6(9) .
N665 C666 C667 116.8(10) .
O662 C666 H666 107.3 .
N665 C666 H666 107.3 .
C667 C666 H666 107.3 .
O663 C667 C666 111.6(12) .
O663 C667 C668 101.8(8) .
C666 C667 C668 106.3(10) .
O663 C667 H667 112.2 .
C666 C667 H667 112.2 .
C668 C667 H667 112.2 .
O664 C668 C672 113.9(10) .
O664 C668 C667 108.0(9) .
C672 C668 C667 105.7(10) .
O664 C668 H668 109.7 .
C672 C668 H668 109.7 .
C667 C668 H668 109.7 .
C671 C669 C670 126(3) .
C671 C669 O663 129(3) .
C670 C669 O663 92.6(16) .
C671 C669 O664 127(3) .
C670 C669 O664 87.3(14) .
O663 C669 O664 80.3(13) .
C669 C670 H67A 109.5 .
C669 C670 H67B 109.5 .
H67A C670 H67B 109.5 .
C669 C670 H67C 109.5 .
H67A C670 H67C 109.5 .
H67B C670 H67C 109.5 .
C669 C671 H67D 109.5 .
C669 C671 H67E 109.5 .
H67D C671 H67E 109.5 .
C669 C671 H67F 109.5 .
H67D C671 H67F 109.5 .
H67E C671 H67F 109.5 .
O664 C66I O663 105.1(14) .
O664 C66I C66K 119.1(17) .
O663 C66I C66K 108.9(16) .
C66I C66K H66C 109.5 .
C66I C66K H66D 109.5 .
H66C C66K H66D 109.5 .
C66I C66K H66E 109.5 .
H66C C66K H66E 109.5 .
H66D C66K H66E 109.5 .
O662 C672 C673 110.0(9) .
O662 C672 C668 105.9(9) .
C673 C672 C668 116.8(10) .
O662 C672 H672 108.0 .
C673 C672 H672 108.0 .
C668 C672 H672 108.0 .
O665 C673 C672 110.1(9) .
O665 C673 H67J 109.7 .
C672 C673 H67J 109.6 .
O665 C673 H67K 109.7 .
C672 C673 H67K 109.7 .
H67J C673 H67K 108.2 .
O665 Si30 C676 122.2(10) .
O665 Si30 C674 106.3(8) .
C676 Si30 C674 120.9(12) .
O665 Si30 C675 102.5(8) .
C676 Si30 C675 95.4(12) .
C674 Si30 C675 105.6(9) .
Si30 C674 H67L 109.5 .
Si30 C674 H67M 109.5 .
H67L C674 H67M 109.5 .
Si30 C674 H67N 109.5 .
H67L C674 H67N 109.5 .
H67M C674 H67N 109.5 .
Si30 C675 H67O 109.5 .
Si30 C675 H67P 109.5 .
H67O C675 H67P 109.5 .
Si30 C675 H67Q 109.5 .
H67O C675 H67Q 109.5 .
H67P C675 H67Q 109.5 .
C679 C676 C677 109.1(19) .
C679 C676 C678 106.9(19) .
C677 C676 C678 111(2) .
C679 C676 Si30 111.1(18) .
C677 C676 Si30 105.8(18) .
C678 C676 Si30 112.9(18) .
C676 C677 H67R 109.5 .
C676 C677 H67S 109.5 .
H67R C677 H67S 109.5 .
C676 C677 H67T 109.5 .
H67R C677 H67T 109.5 .
H67S C677 H67T 109.5 .
C676 C678 H67U 109.5 .
C676 C678 H67V 109.5 .
H67U C678 H67V 109.5 .
C676 C678 H67W 109.5 .
H67U C678 H67W 109.5 .
H67V C678 H67W 109.5 .
C676 C679 H67$ 109.5 .
C676 C679 H67 109.5 .
H67$ C679 H67 109.5 .
C676 C679 H677 109.5 .
H67$ C679 H677 109.5 .
H67 C679 H677 109.5 .
N682 C681 N683 122.3(11) .
N682 C681 N681 114.7(11) .
N683 C681 N681 123.0(10) .
C684 N681 C681 124.4(9) .
C684 N681 H681 117.8 .
C681 N681 H681 117.8 .
C684 O681 Ba4 127.5(6) .
N683 C682 N685 128.5(11) .
N683 C682 C683 127.2(11) .
N685 C682 C683 104.4(10) .
C681 N682 H68A 120.0 .
C681 N682 H68B 120.0 .
H68A N682 H68B 120.0 .
C692 O682 C686 113.0(15) .
C682 C683 C684 117.4(11) .
C682 C683 N684 108.4(9) .
C684 C683 N684 134.2(9) .
C681 N683 C682 113.7(10) .
C687 O683 C689 106.2(12) .
O681 C684 N681 122.6(9) .
O681 C684 C683 123.0(10) .
N681 C684 C683 114.2(9) .
C685 N684 C683 107.4(10) .
C689 O684 C688 109.9(12) .
N684 C685 N685 110.9(12) .
N684 C685 H685 124.5 .
N685 C685 H685 124.5 .
C685 N685 C682 108.8(10) .
C685 N685 C686 121.8(12) .
C682 N685 C686 129.4(12) .
C693 O685 Si31 114.6(19) .
C687 C686 O682 106.3(12) .
C687 C686 N685 115.1(13) .
O682 C686 N685 102.7(10) .
C687 C686 H686 110.8 .
O682 C686 H686 110.8 .
N685 C686 H686 110.8 .
O683 C687 C686 108.1(15) .
O683 C687 C688 104.0(10) .
C686 C687 C688 101.6(12) .
O683 C687 H687 114.0 .
C686 C687 H687 114.0 .
C688 C687 H687 114.0 .
O684 C688 C692 113.0(14) .
O684 C688 C687 103.9(13) .
C692 C688 C687 107.8(14) .
O684 C688 H688 110.6 .
C692 C688 H688 110.6 .
C687 C688 H688 110.6 .
C690 C689 O684 129(3) .
C690 C689 O683 116(2) .
O684 C689 O683 101.0(15) .
C690 C689 C691 109.2(17) .
O684 C689 C691 102.5(18) .
O683 C689 C691 91.8(16) .
C689 C690 H69A 109.5 .
C689 C690 H69B 109.5 .
H69A C690 H69B 109.5 .
C689 C690 H69C 109.5 .
H69A C690 H69C 109.5 .
H69B C690 H69C 109.5 .
C689 C691 H69D 109.5 .
C689 C691 H69E 109.5 .
H69D C691 H69E 109.5 .
C689 C691 H69F 109.5 .
H69D C691 H69F 109.5 .
H69E C691 H69F 109.5 .
O682 C692 C688 107.6(16) .
O682 C692 C693 126(2) .
C688 C692 C693 101.9(18) .
O682 C692 H692 106.6 .
C688 C692 H692 106.6 .
C693 C692 H692 106.6 .
O685 C693 C692 117(3) .
O685 C693 H69G 108.0 .
C692 C693 H69G 108.0 .
O685 C693 H69H 108.0 .
C692 C693 H69H 108.0 .
H69G C693 H69H 107.2 .
O685 Si31 C696 103.0(15) .
O685 Si31 C695 106.6(14) .
C696 Si31 C695 107.9(14) .
O685 Si31 C694 103.7(12) .
C696 Si31 C694 113.9(14) .
C695 Si31 C694 120.1(14) .
Si31 C694 H69G 109.5 .
Si31 C694 H69H 109.5 .
H69G C694 H69H 109.5 .
Si31 C694 H69I 109.5 .
H69G C694 H69I 109.5 .
H69H C694 H69I 109.5 .
Si31 C695 H69J 109.5 .
Si31 C695 H69K 109.5 .
H69J C695 H69K 109.5 .
Si31 C695 H69L 109.5 .
H69J C695 H69L 109.5 .
H69K C695 H69L 109.5 .
C698 C696 C699 104(2) .
C698 C696 C697 112(2) .
C699 C696 C697 105(2) .
C698 C696 Si31 115(2) .
C699 C696 Si31 110(2) .
C697 C696 Si31 110.2(19) .
C696 C697 H69M 109.5 .
C696 C697 H69N 109.5 .
H69M C697 H69N 109.5 .
C696 C697 H69O 109.5 .
H69M C697 H69O 109.5 .
H69N C697 H69O 109.5 .
C696 C698 H69P 109.5 .
C696 C698 H69Q 109.5 .
H69P C698 H69Q 109.5 .
C696 C698 H69R 109.5 .
H69P C698 H69R 109.5 .
H69Q C698 H69R 109.5 .
C696 C699 H69S 109.5 .
C696 C699 H69T 109.5 .
H69S C699 H69T 109.5 .
C696 C699 H69U 109.5 .
H69S C699 H69U 109.5 .
H69T C699 H69U 109.5 .
N703 C701 N702 118.5(10) .
N703 C701 N701 125.1(12) .
N702 C701 N701 116.3(11) .
C701 N701 C704 124.0(10) .
C701 N701 H701 118.0 .
C704 N701 H701 118.0 .
C704 O701 Ba4 128.9(7) .
N705 C702 C703 109.0(12) .
N705 C702 N703 127.2(13) .
C703 C702 N703 123.6(11) .
C701 N702 H70D 120.0 .
C701 N702 H70E 120.0 .
H70D N702 H70E 120.0 .
C712 O702 C706 106.6(10) .
C702 C703 C704 123.7(11) .
C702 C703 N704 108.2(10) .
C704 C703 N704 127.7(11) .
C701 N703 C702 113.8(10) .
C709 O703 C707 104.0(9) .
O701 C704 C703 130.5(11) .
O701 C704 N701 119.9(9) .
C703 C704 N701 109.5(10) .
C705 N704 C703 103.7(12) .
C708 O704 C709 110.1(10) .
N704 C705 N705 113.9(13) .
N704 C705 H705 123.1 .
N705 C705 H705 123.1 .
C702 N705 C705 104.6(10) .
C702 N705 C706 130.9(13) .
C705 N705 C706 123.4(11) .
O702 C706 N705 109.9(11) .
O702 C706 C707 103.8(9) .
N705 C706 C707 113.7(11) .
O702 C706 H706 109.8 .
N705 C706 H706 109.8 .
C707 C706 H706 109.8 .
O703 C707 C708 102.4(10) .
O703 C707 C706 103.9(11) .
C708 C707 C706 102.9(9) .
O703 C707 H707 115.3 .
C708 C707 H707 115.3 .
C706 C707 H707 115.3 .
O704 C708 C707 105.9(12) .
O704 C708 C712 125.9(17) .
C707 C708 C712 107.6(9) .
O704 C708 H708 105.3 .
C707 C708 H708 105.3 .
C712 C708 H708 105.3 .
O704 C709 O703 104.6(13) .
O704 C709 C710 113.7(13) .
O703 C709 C710 109.2(14) .
O704 C709 C711 106.7(14) .
O703 C709 C711 108.6(12) .
C710 C709 C711 113.6(16) .
C709 C710 H71D 109.5 .
C709 C710 H71E 109.5 .
H71D C710 H71E 109.5 .
C709 C710 H71F 109.5 .
H71D C710 H71F 109.5 .
H71E C710 H71F 109.5 .
C709 C711 H71G 109.5 .
C709 C711 H71H 109.5 .
H71G C711 H71H 109.5 .
C709 C711 H71I 109.5 .
H71G C711 H71I 109.5 .
H71H C711 H71I 109.5 .
C713 O705 Si32 117.9(13) .
O705 Si32 C716 106.8(9) .
O705 Si32 C714 105.9(10) .
C716 Si32 C714 116.9(11) .
O705 Si32 C715 109.9(10) .
C716 Si32 C715 108.6(10) .
C714 Si32 C715 108.7(10) .
O702 C712 C713 103.6(15) .
O702 C712 C708 100.5(12) .
C713 C712 C708 111.5(14) .
O702 C712 H712 113.4 .
C713 C712 H712 113.4 .
C708 C712 H712 113.4 .
O705 C713 C712 89.0(16) .
O705 C713 H71J 113.8 .
C712 C713 H71J 113.8 .
O705 C713 H71K 113.8 .
C712 C713 H71K 113.8 .
H71J C713 H71K 111.0 .
Si32 C714 H71L 109.5 .
Si32 C714 H71M 109.5 .
H71L C714 H71M 109.5 .
Si32 C714 H71N 109.5 .
H71L C714 H71N 109.5 .
H71M C714 H71N 109.5 .
Si32 C715 H71O 109.5 .
Si32 C715 H71P 109.5 .
H71O C715 H71P 109.5 .
Si32 C715 H71Q 109.5 .
H71O C715 H71Q 109.5 .
H71P C715 H71Q 109.5 .
C718 C716 C719 111.1(17) .
C718 C716 C717 107.4(16) .
C719 C716 C717 107.3(16) .
C718 C716 Si32 112.6(15) .
C719 C716 Si32 110.5(14) .
C717 C716 Si32 107.8(14) .
C716 C717 H71R 109.5 .
C716 C717 H71S 109.5 .
H71R C717 H71S 109.5 .
C716 C717 H71T 109.5 .
H71R C717 H71T 109.5 .
H71S C717 H71T 109.5 .
C716 C718 H71U 109.5 .
C716 C718 H71V 109.5 .
H71U C718 H71V 109.5 .
C716 C718 H71W 109.5 .
H71U C718 H71W 109.5 .
H71V C718 H71W 109.5 .
C716 C719 H71$ 109.5 .
C716 C719 H71 109.5 .
H71$ C719 H71 109.5 .
C716 C719 H717 109.5 .
H71$ C719 H717 109.5 .
H71 C719 H717 109.5 .
O732 N731 O731 123.4(16) .
O732 N731 C731 121.2(15) .
O731 N731 C731 115.1(15) .
O735 N734 O734 115.8(17) .
O735 N734 C734 121.2(16) .
O734 N734 C734 122.8(16) .
C732 C731 N731 121.6(12) .
C732 C731 C736 120.9(14) .
N731 C731 C736 117.3(12) .
O733 C732 C733 119.6(12) .
O733 C732 C731 122.7(12) .
C733 C732 C731 117.6(13) .
C732 C733 C734 118.4(13) .
C732 C733 H733 120.8 .
C734 C733 H733 120.8 .
C733 C734 C735 124.7(13) .
C733 C734 N734 119.3(11) .
C735 C734 N734 115.8(12) .
C736 C735 C734 118.9(18) .
C736 C735 H735 120.5 .
C734 C735 H735 120.5 .
C735 C736 C731 118.9(18) .
C735 C736 H736 120.6 .
C731 C736 H736 120.6 .
O742 N741 O741 119.8(17) .
O742 N741 C741 126.8(18) .
O741 N741 C741 108.3(14) .
O744 N744 O745 117.0(12) .
O744 N744 C744 119.5(11) .
O745 N744 C744 123.2(11) .
N741 C741 C742 121.2(10) .
N741 C741 C746 117.7(10) .
C742 C741 C746 120.0 .
O743 C742 C741 122.0(8) .
O743 C742 C743 116.9(8) .
C741 C742 C743 120.0 .
C744 C743 C742 120.0 .
C744 C743 H743 120.0 .
C742 C743 H743 120.0 .
C745 C744 C743 120.0 .
C745 C744 N744 122.5(7) .
C743 C744 N744 117.2(7) .
C744 C745 C746 120.0 .
C744 C745 H745 120.0 .
C746 C745 H745 120.0 .
C745 C746 C741 120.0 .
C745 C746 H746 120.0 .
C741 C746 H746 120.0 .
O752 N751 O751 121.8(15) .
O752 N751 C751 122.7(14) .
O751 N751 C751 114.6(14) .
O754 N754 O755 118.1(17) .
O754 N754 C754 118.6(16) .
O755 N754 C754 121.6(17) .
C756 C751 N751 119.2(14) .
C756 C751 C752 120.7(14) .
N751 C751 C752 120.1(13) .
O753 C752 C753 120.4(13) .
O753 C752 C751 122.6(13) .
C753 C752 C751 116.9(13) .
C752 C753 C754 121.0(13) .
C752 C753 H753 119.5 .
C754 C753 H753 119.5 .
N754 C754 C753 120.8(14) .
N754 C754 C755 117.8(14) .
C753 C754 C755 121.3(14) .
C756 C755 C754 116.3(15) .
C756 C755 H755 121.9 .
C754 C755 H755 121.9 .
C755 C756 C751 123.7(15) .
C755 C756 H756 118.2 .
C751 C756 H756 118.2 .
O762 N761 C761 128.7(16) .
O762 N761 O761 117.5(17) .
C761 N761 O761 113.7(15) .
O764 N764 O765 121.1(17) .
O764 N764 C764 122.2(16) .
O765 N764 C764 115.3(16) .
N761 C761 C762 118.4(10) .
N761 C761 C766 120.3(10) .
C762 C761 C766 120.0 .
O763 C762 C761 118.5(10) .
O763 C762 C763 121.4(10) .
C761 C762 C763 120.0 .
C764 C763 C762 120.0 .
C764 C763 H763 120.0 .
C762 C763 H763 120.0 .
C763 C764 C765 120.0 .
C763 C764 N764 116.1(11) .
C765 C764 N764 123.2(11) .
C766 C765 C764 120.0 .
C766 C765 H765 120.0 .
C764 C765 H765 120.0 .
C765 C766 C761 120.0 .
C765 C766 H766 120.0 .
C761 C766 H766 120.0 .
O76L N76K C76K 131(2) .
O76L N76K O76K 119(2) .
C76K N76K O76K 110.5(18) .
O76N N76N O76O 117(2) .
O76N N76N C76N 127.3(15) .
O76O N76N C76N 114.4(18) .
N76K C76K C76L 117.9(15) .
N76K C76K C76P 121.9(14) .
C76L C76K C76P 120.0 .
O76M C76L C76M 118.7(11) .
O76M C76L C76K 121.3(11) .
C76M C76L C76K 120.0 .
C76L C76M C76N 120.0 .
C76L C76M H76M 120.0 .
C76N C76M H76M 120.0 .
C76M C76N C76O 120.0 .
C76M C76N N76N 116.7(10) .
C76O C76N N76N 123.3(10) .
C76P C76O C76N 120.0 .
C76P C76O H76O 120.0 .
C76N C76O H76O 120.0 .
C76O C76P C76K 120.0 .
C76O C76P H76P 120.0 .
C76K C76P H76P 120.0 .
O77L N77K C77K 123.1(17) .
O77L N77K O77K 121.2(19) .
C77K N77K O77K 115.4(18) .
O77N N77N O77O 122(2) .
O77N N77N C77N 126(2) .
O77O N77N C77N 111(2) .
N77K C77K C77L 116.8(13) .
N77K C77K C77P 123.1(13) .
C77L C77K C77P 120.0 .
O77M C77L C77K 117.6(16) .
O77M C77L C77M 119.9(16) .
C77K C77L C77M 120.0 .
C77N C77M C77L 120.0 .
C77N C77M H77M 120.0 .
C77L C77M H77M 120.0 .
C77M C77N C77O 120.0 .
C77M C77N N77N 117.9(16) .
C77O C77N N77N 121.8(15) .
C77P C77O C77N 120.0 .
C77P C77O H77O 120.0 .
C77N C77O H77O 120.0 .
C77O C77P C77K 120.0 .
C77O C77P H77P 120.0 .
C77K C77P H77P 120.0 .
O77V N77U C77U 124(2) .
O77V N77U O77U 116(2) .
C77U N77U O77U 113(2) .
O77X N77X O77Y 119(2) .
O77X N77X C77X 124(2) .
O77Y N77X C77X 117(2) .
N77X O77Y O923 160(5) 4_456
N77U C77U C77V 114.1(16) .
N77U C77U C77Z 123.5(16) .
C77V C77U C77Z 120.0 .
O77W C77V C77U 111(2) .
O77W C77V C77W 116(2) .
C77U C77V C77W 120.0 .
C77V C77W C77X 120.0 .
C77V C77W H77W 120.0 .
C77X C77W H77W 120.0 .
C77Y C77X C77W 120.0 .
C77Y C77X N77X 124.9(19) .
C77W C77X N77X 113.1(15) .
C77Z C77Y C77X 120.0 .
C77Z C77Y H77Y 120.0 .
C77X C77Y H77Y 120.0 .
C77Y C77Z C77U 120.0 .
C77Y C77Z H77Z 120.0 .
C77U C77Z H77Z 120.0 .
O782 N781 C781 131.2(19) .
O782 N781 O781 117.8(18) .
C781 N781 O781 110.9(16) .
O784 N784 O785 115.3(17) .
O784 N784 C784 123.0(15) .
O785 N784 C784 120.7(16) .
N781 C781 C786 118.4(14) .
N781 C781 C782 120.5(14) .
C786 C781 C782 121.1(12) .
O783 C782 C783 120.8(14) .
O783 C782 C781 119.3(14) .
C783 C782 C781 119.3(13) .
C782 C783 C784 119.9(14) .
C782 C783 H783 120.1 .
C784 C783 H783 120.1 .
C785 C784 C783 118.9(13) .
C785 C784 N784 124.7(14) .
C783 C784 N784 115.2(13) .
C786 C785 C784 121.5(15) .
C786 C785 H785 119.2 .
C784 C785 H785 119.2 .
C785 C786 C781 118.4(15) .
C785 C786 H786 120.8 .
C781 C786 H786 120.8 .
O78L N78K C78K 131(2) .
O78L N78K O78K 114(2) .
C78K N78K O78K 113.1(19) .
O78N N78N O78O 115(2) .
O78N N78N C78N 124(2) .
O78O N78N C78N 117(2) .
N78K C78K C78L 121.0(16) .
N78K C78K C78P 120.4(17) .
C78L C78K C78P 116.2(15) .
O78M C78L C78M 119.8(15) .
O78M C78L C78K 119.1(15) .
C78M C78L C78K 121.0(14) .
C78N C78M C78L 120.2(15) .
C78N C78M H78M 119.9 .
C78L C78M H78M 119.9 .
C78O C78N C78M 119.4(15) .
C78O C78N N78N 124.5(17) .
C78M C78N N78N 115.4(16) .
C78P C78O C78N 118.2(19) .
C78P C78O H78O 120.9 .
C78N C78O H78O 120.9 .
C78O C78P C78K 121.4(19) .
C78O C78P H78P 119.3 .
C78K C78P H78P 119.3 .
O792 N791 C791 131.6(18) .
O792 N791 O791 113.4(19) .
C791 N791 O791 109.8(17) .
O794 N794 O795 123(2) .
O794 N794 C794 120.0(15) .
O795 N794 C794 113.2(18) .
N791 C791 C792 120.3(11) .
N791 C791 C796 119.4(11) .
C792 C791 C796 120.0 .
O793 C792 C791 119.5(11) .
O793 C792 C793 119.1(11) .
C791 C792 C793 120.0 .
C794 C793 C792 120.0 .
C794 C793 H793 120.0 .
C792 C793 H793 120.0 .
C793 C794 C795 120.0 .
C793 C794 N794 117.2(11) .
C795 C794 N794 122.3(11) .
C796 C795 C794 120.0 .
C796 C795 H795 120.0 .
C794 C795 H795 120.0 .
C795 C796 C791 120.0 .
C795 C796 H796 120.0 .
C791 C796 H796 120.0 .
O79B N79A C79A 136(2) .
O79B N79A O79A 115(2) .
C79A N79A O79A 109.0(19) .
O79D N79D C79D 121(2) .
N79A C79A C79B 122.1(13) .
N79A C79A C79F 117.7(14) .
C79B C79A C79F 120.0 .
O79C C79B C79A 117.8(13) .
O79C C79B C79C 119.1(13) .
C79A C79B C79C 120.0 .
C79D C79C C79B 120.0 .
C79D C79C H79G 120.0 .
C79B C79C H79G 120.0 .
C79E C79D C79C 120.0 .
C79E C79D N79D 123.5(12) .
C79C C79D N79D 115.9(12) .
C79D C79E C79F 120.0 .
C79D C79E H79H 120.0 .
C79F C79E H79H 120.0 .
C79E C79F C79A 120.0 .
C79E C79F H79I 120.0 .
C79A C79F H79I 120.0 .
N801 C801 C802 160(5) .
C801 C802 H80A 109.5 .
C801 C802 H80B 109.5 .
H80A C802 H80B 109.5 .
C801 C802 H80C 109.4 .
H80A C802 H80C 109.5 .
H80B C802 H80C 109.5 .
C803 C804 H80D 109.5 .
C803 C804 H80E 109.5 .
H80D C804 H80E 109.5 .
C803 C804 H80F 109.5 .
H80D C804 H80F 109.5 .
H80E C804 H80F 109.5 .
N811 C811 C812 174.5(18) .
C811 C812 H81A 109.5 .
C811 C812 H81B 109.5 .
H81A C812 H81B 109.5 .
C811 C812 H81C 109.5 .
H81A C812 H81C 109.5 .
H81B C812 H81C 109.5 .
N813 C813 C814 168(3) .
C813 C814 H81D 109.5 .
C813 C814 H81E 109.5 .
H81D C814 H81E 109.5 .
C813 C814 H81F 109.5 .
H81D C814 H81F 109.5 .
H81E C814 H81F 109.5 .
N820 C820 C821 174(3) .
C820 C821 H82C 109.5 .
C820 C821 H82D 109.5 .
H82C C821 H82D 109.5 .
C820 C821 H82E 109.5 .
H82C C821 H82E 109.5 .
H82D C821 H82E 109.5 .
C823 C822 N822 165(4) .
C822 C823 H82F 109.4 .
C822 C823 H82G 109.5 .
H82F C823 H82G 109.5 .
C822 C823 H82H 109.5 .
H82F C823 H82H 109.5 .
H82G C823 H82H 109.5 .
N824 C824 C825 150(4) .
C824 C825 H82I 109.5 .
C824 C825 H82J 109.5 .
H82I C825 H82J 109.5 .
C824 C825 H82K 109.5 .
H82I C825 H82K 109.5 .
H82J C825 H82K 109.5 .
C826 C827 H82I 109.5 .
C826 C827 H82J 109.4 .
H82I C827 H82J 109.5 .
C826 C827 H82K 109.5 .
H82I C827 H82K 109.5 .
H82J C827 H82K 109.5 .
N828 C828 C829 168(4) .
C828 C829 H82L 109.5 .
C828 C829 H82M 109.5 .
H82L C829 H82M 109.5 .
C828 C829 H82N 109.5 .
H82L C829 H82N 109.5 .
H82M C829 H82N 109.5 .
N830 C830 C831 168(2) .
C830 C831 H83A 109.5 .
C830 C831 H83B 109.5 .
H83A C831 H83B 109.5 .
C830 C831 H83C 109.5 .
H83A C831 H83C 109.5 .
H83B C831 H83C 109.5 .
N832 C832 C833 138(4) .
C832 C833 H83D 109.5 .
C832 C833 H83E 109.5 .
H83D C833 H83E 109.5 .
C832 C833 H83F 109.4 .
H83D C833 H83F 109.5 .
H83E C833 H83F 109.5 .
N834 C834 C835 168(3) .
C834 C835 H83D 109.5 .
C834 C835 H83E 109.5 .
H83D C835 H83E 109.5 .
C834 C835 H83F 109.5 .
H83D C835 H83F 109.5 .
H83E C835 H83F 109.5 .
N836 C836 C837 175(4) .
C836 C837 H83G 109.5 .
C836 C837 H83H 109.5 .
H83G C837 H83H 109.5 .
C836 C837 H83I 109.5 .
H83G C837 H83I 109.5 .
H83H C837 H83I 109.5 .
N838 C838 C839 161(5) .
C838 C839 H83J 109.5 .
C838 C839 H83K 109.5 .
H83J C839 H83K 109.5 .
C838 C839 H83L 109.5 .
H83J C839 H83L 109.5 .
H83K C839 H83L 109.5 .
N840 C840 C841 169(4) .
C840 C841 H84A 109.5 .
C840 C841 H84B 109.5 .
H84A C841 H84B 109.5 .
C840 C841 H84C 109.5 .
H84A C841 H84C 109.5 .
H84B C841 H84C 109.5 .
N842 C842 C843 171(5) .
C842 C843 H84D 109.5 .
C842 C843 H84E 109.5 .
H84D C843 H84E 109.5 .
C842 C843 H84F 109.5 .
H84D C843 H84F 109.5 .
H84E C843 H84F 109.5 .
N844 C844 C845 162(6) .
C844 C845 H84G 109.5 .
C844 C845 H84H 109.5 .
H84G C845 H84H 109.5 .
C844 C845 H84I 109.5 .
H84G C845 H84I 109.5 .
H84H C845 H84I 109.5 .
N846 C846 C847 167(4) .
C846 C847 H84J 109.5 .
C846 C847 H84K 109.5 .
H84J C847 H84K 109.5 .
C846 C847 H84L 109.5 .
H84J C847 H84L 109.5 .
H84K C847 H84L 109.5 .
Cl85 C848 Cl84 117(2) .
Cl85 C848 Cl86 116(2) .
Cl84 C848 Cl86 119(2) .
Cl85 C848 H848 99.4 .
Cl84 C848 H848 99.4 .
Cl86 C848 H848 99.4 .
O887 Cl85 C848 99(3) .
N850 C850 C851 146(5) .
C850 C851 H85A 109.5 .
C850 C851 H85B 109.4 .
H85A C851 H85B 109.5 .
C850 C851 H85C 109.5 .
H85A C851 H85C 109.5 .
H85B C851 H85C 109.5 .
C857 C856 N856 151(4) .
C856 C857 H85D 109.5 .
C856 C857 H85E 109.5 .
H85D C857 H85E 109.5 .
C856 C857 H85F 109.4 .
H85D C857 H85F 109.5 .
H85E C857 H85F 109.5 .
O854 O855 O856 79(5) .
N862 C862 C863 158(10) .
C862 C863 H86A 109.5 .
C862 C863 H86B 109.4 .
H86A C863 H86B 109.5 .
C862 C863 H86C 109.5 .
H86A C863 H86C 109.5 .
H86B C863 H86C 109.5 .
C865 C864 N864 139(8) .
C864 C865 H86D 109.5 .
C864 C865 H86E 109.5 .
H86D C865 H86E 109.5 .
C864 C865 H86F 109.4 .
H86D C865 H86F 109.5 .
H86E C865 H86F 109.5 .
N868 C868 C869 165(6) .
C868 C869 H86D 109.5 .
C868 C869 H86E 109.4 .
H86D C869 H86E 109.5 .
C868 C869 H86F 109.5 .
H86D C869 H86F 109.5 .
H86E C869 H86F 109.5 .
N870 C870 C871 166(8) .
C870 C871 H87A 109.2 .
C870 C871 H87B 109.8 .
H87A C871 H87B 109.5 .
C870 C871 H87C 109.5 .
H87A C871 H87C 109.5 .
H87B C871 H87C 109.5 .
N872 C872 C873 135(4) .
C872 C873 H87D 109.5 .
C872 C873 H87E 109.5 .
H87D C873 H87E 109.5 .
C872 C873 H87F 109.5 .
H87D C873 H87F 109.5 .
H87E C873 H87F 109.5 .
N874 C874 C875 146(5) .
C874 C875 H87G 109.5 .
C874 C875 H87H 109.5 .
H87G C875 H87H 109.5 .
C874 C875 H87I 109.5 .
H87G C875 H87I 109.5 .
H87H C875 H87I 109.5 .
N876 C876 C877 152(7) .
C876 C877 H87J 109.5 .
C876 C877 H87K 109.4 .
H87J C877 H87K 109.5 .
C876 C877 H87L 109.4 .
H87J C877 H87L 109.5 .
H87K C877 H87L 109.5 .
N878 C878 C879 151(7) .
C878 C879 H87D 109.5 .
C878 C879 H87E 109.5 .
H87D C879 H87E 109.5 .
C878 C879 H87F 109.5 .
H87D C879 H87F 109.5 .
H87E C879 H87F 109.5 .
N880 C880 C881 149(6) .
C880 C881 H88A 109.5 .
C880 C881 H88B 109.5 .
H88A C881 H88B 109.5 .
C880 C881 H88C 109.4 .
H88A C881 H88C 109.5 .
H88B C881 H88C 109.5 .
N882 C882 C883 145(5) .
C882 C883 H88D 109.4 .
C882 C883 H88E 109.5 .
H88D C883 H88E 109.5 .
C882 C883 H88F 109.5 .
H88D C883 H88F 109.5 .
H88E C883 H88F 109.5 .
H88G C885 H88H 109.5 .
H88G C885 H88I 109.5 .
H88H C885 H88I 109.5 .
N886 C886 C887 157(5) .
C886 C887 H88J 109.5 .
C886 C887 H88K 109.5 .
H88J C887 H88K 109.5 .
C886 C887 H88L 109.5 .
H88J C887 H88L 109.5 .
H88K C887 H88L 109.5 .
C867 C866 N866 146(6) 3_747
C866 C867 H86G 109.5 .
C866 C867 H86H 109.5 .
H86G C867 H86H 109.5 .
C866 C867 H86I 109.5 .
H86G C867 H86I 109.5 .
H86H C867 H86I 109.5 .
C904 C903 N903 123(8) .
C903 C904 H90D 109.7 .
C903 C904 H90E 109.4 .
H90D C904 H90E 109.5 .
C903 C904 H90F 109.3 .
H90D C904 H90F 109.5 .
H90E C904 H90F 109.5 .
H90G C906 H90H 109.5 .
H90G C906 H90I 109.5 .
H90H C906 H90I 109.5 .
N908 C908 C909 149(8) .
C908 C909 H90J 109.5 .
C908 C909 H90K 109.5 .
H90J C909 H90K 109.5 .
C908 C909 H90L 109.4 .
H90J C909 H90L 109.5 .
H90K C909 H90L 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 O1 2.696(6) .
Ba1 O21 2.722(5) .
Ba1 O61 2.736(6) .
Ba1 O141 2.744(5) .
Ba1 O41 2.744(6) .
Ba1 O101 2.748(6) .
Ba1 O121 2.797(6) .
Ba1 O81 2.799(6) .
Ba1 O1A 3.279(10) .
O1A Ba2 3.260(10) .
Si1 O5 1.690(8) .
Si1 C16 1.810(18) .
Si1 C15 1.854(13) .
Si1 C14 1.886(14) .
C1 N3 1.320(11) .
C1 N2 1.357(11) .
C1 N1 1.377(11) .
N1 C4 1.372(10) .
N1 H1 0.8800 .
O1 C4 1.246(9) .
C2 C3 1.346(12) .
C2 N3 1.360(11) .
C2 N5 1.402(11) .
N2 H2A 0.8800 .
N2 H2B 0.8800 .
O2 C6 1.393(11) .
O2 C12 1.419(11) .
C3 N4 1.405(11) .
C3 C4 1.439(12) .
O3 C7 1.415(12) .
O3 C9 1.456(13) .
N4 C5 1.296(11) .
O4 C8 1.370(12) .
O4 C9 1.407(13) .
C5 N5 1.369(11) .
C5 H5 0.9500 .
N5 C6 1.448(11) .
O5 C13 1.334(13) .
C6 C7 1.554(15) .
C6 H6 1.0000 .
C7 C8 1.480(15) .
C7 H7 1.0000 .
C8 C12 1.511(15) .
C8 H8 1.0000 .
C9 C11 1.478(19) .
C9 C10 1.520(19) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 C13 1.572(16) .
C12 H12 1.0000 .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C19 1.53(2) .
C16 C18 1.53(2) .
C16 C17 1.60(2) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C21 N22 1.337(11) .
C21 N23 1.343(11) .
C21 N21 1.357(10) .
N21 C24 1.405(11) .
N21 H21 0.8800 .
O21 C24 1.268(10) .
C22 N25 1.343(11) .
C22 N23 1.342(11) .
C22 C23 1.422(12) .
N22 H22A 0.8800 .
N22 H22B 0.8800 .
O22 C26 1.431(12) .
O22 C32 1.440(12) .
C23 N24 1.368(10) .
C23 C24 1.405(12) .
O23 C29 1.403(13) .
O23 C27 1.406(12) .
N24 C25 1.296(11) .
O24 C28 1.448(14) .
O24 C29 1.480(15) .
C25 N25 1.392(11) .
C25 H25 0.9500 .
N25 C26 1.462(11) .
O25 C33 1.404(14) .
O25 Si2 1.641(8) .
C26 C27 1.527(16) .
C26 H26 1.0000 .
C27 C28 1.526(16) .
C27 H27 1.0000 .
C28 C32 1.524(16) .
C28 H28 1.0000 .
C29 C31 1.467(18) .
C29 C30 1.61(2) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 C33 1.493(16) .
C32 H32 1.0000 .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
Si2 C36 1.667(16) .
Si2 C35 1.860(17) .
Si2 C34 1.985(19) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 C37 1.55(2) .
C36 C39 1.56(2) .
C36 C38 1.65(2) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
Si3 O45 1.645(7) .
Si3 C56 1.705(15) .
Si3 C54 1.819(18) .
Si3 C55 1.867(17) .
C41 N42 1.313(10) .
C41 N43 1.331(11) .
C41 N41 1.399(11) .
N41 C44 1.385(11) .
N41 H41 0.8800 .
O41 C44 1.262(9) .
C42 N43 1.316(12) .
C42 N45 1.393(12) .
C42 C43 1.422(13) .
N42 H42A 0.8800 .
N42 H42B 0.8800 .
O42 C46 1.440(11) .
O42 C52 1.455(12) .
C43 N44 1.357(11) .
C43 C44 1.390(12) .
O43 C47 1.387(12) .
O43 C49 1.448(13) .
N44 C45 1.322(12) .
O44 C49 1.337(13) .
O44 C48 1.412(12) .
C45 N45 1.365(13) .
C45 H45 0.9500 .
N45 C46 1.455(12) .
O45 C53 1.390(13) .
C46 C47 1.505(15) .
C46 H46 1.0000 .
C47 C48 1.519(15) .
C47 H47 1.0000 .
C48 C52 1.519(15) .
C48 H48 1.0000 .
C49 C51 1.50(2) .
C49 C50 1.55(2) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 C53 1.514(15) .
C52 H52 1.0000 .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 C57 1.55(2) .
C56 C59 1.61(2) .
C56 C58 1.638(19) .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C61 N62 1.309(12) .
C61 N63 1.331(11) .
C61 N61 1.365(11) .
N61 C64 1.387(11) .
N61 H61 0.8800 .
O61 C64 1.251(9) .
C62 N63 1.312(12) .
C62 C63 1.357(12) .
C62 N65 1.416(12) .
N62 H62A 0.8800 .
N62 H62B 0.8800 .
O62 C66 1.397(12) .
O62 C72 1.444(14) .
C63 C64 1.421(12) .
C63 N64 1.425(11) .
O63 C69 1.438(17) .
O63 C67 1.443(13) .
N64 C65 1.317(12) .
O64 C68 1.358(13) .
O64 C69 1.37(2) .
C65 N65 1.357(13) .
C65 H65 0.9500 .
N65 C66 1.400(12) .
O65 C73 1.432(16) .
O65 Si4 1.538(10) .
O65 Si4A 1.796(12) .
C66 C67 1.545(16) .
C66 H66 1.0000 .
C67 C68 1.442(16) .
C67 H67 1.0000 .
C68 C72 1.547(17) .
C68 H68 1.0000 .
C69 C70 1.52(2) .
C69 C71 1.60(2) .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C72 C73 1.467(19) .
C72 H72 1.0000 .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
Si4 C76 1.674(15) .
Si4 C75 1.78(2) .
Si4 C74 1.91(2) .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
C76 C77 1.44(2) .
C76 C78 1.61(2) .
C76 C79 1.76(2) .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
Si4A C75A 1.73(3) .
C75A H75D 0.9800 .
C75A H75E 0.9800 .
C75A H75F 0.9800 .
C77A H77D 0.9800 .
C77A H77E 0.9800 .
C77A H77F 0.9800 .
C78A H78D 0.9800 .
C78A H78E 0.9800 .
C78A H78F 0.9800 .
C79A H79D 0.9800 .
C79A H79E 0.9800 .
C79A H79F 0.9800 .
Si5 O85 1.660(9) .
Si5 C96 1.762(15) .
Si5 C95 1.828(17) .
Si5 C94 1.855(17) .
C81 N83 1.305(10) .
C81 N82 1.353(11) .
C81 N81 1.392(11) .
N81 C84 1.362(11) .
N81 H81 0.8800 .
O81 C84 1.258(10) .
C82 C83 1.332(12) .
C82 N83 1.336(11) .
C82 N85 1.376(11) .
N82 H82A 0.8800 .
N82 H82B 0.8800 .
O82 C92 1.392(12) .
O82 C86 1.415(12) .
C83 N84 1.383(11) .
C83 C84 1.459(12) .
O83 C89 1.388(13) .
O83 C87 1.443(11) .
N84 C85 1.312(11) .
O84 C88 1.405(12) .
O84 C89 1.424(13) .
C85 N85 1.366(12) .
C85 H85 0.9500 .
N85 C86 1.604(12) .
O85 C93 1.350(13) .
C86 C87 1.461(14) .
C86 H86 1.0000 .
C87 C88 1.494(14) .
C87 H87 1.0000 .
C88 C92 1.522(14) .
C88 H88 1.0000 .
C89 C91 1.498(16) .
C89 C90 1.583(16) .
C90 H90A 0.9800 .
C90 H90B 0.9800 .
C90 H90C 0.9800 .
C91 H91A 0.9800 .
C91 H91B 0.9800 .
C91 H91C 0.9800 .
C92 C93 1.551(15) .
C92 H92 1.0000 .
C93 H93A 0.9900 .
C93 H93B 0.9900 .
C94 H94A 0.9800 .
C94 H94B 0.9800 .
C94 H94C 0.9800 .
C95 H95A 0.9800 .
C95 H95B 0.9800 .
C95 H95C 0.9800 .
C96 C99 1.49(2) .
C96 C97 1.56(2) .
C96 C98 1.73(2) .
C97 H97A 0.9800 .
C97 H97B 0.9800 .
C97 H97C 0.9800 .
C98 H98A 0.9800 .
C98 H98B 0.9800 .
C98 H98C 0.9800 .
C99 H99A 0.9800 .
C99 H99B 0.9800 .
C99 H99C 0.9800 .
C101 N103 1.306(12) .
C101 N102 1.314(12) .
C101 N101 1.426(12) .
N101 C104 1.403(11) .
N101 H101 0.8800 .
O101 C104 1.250(9) .
C102 C103 1.348(12) .
C102 N103 1.359(12) .
C102 N105 1.395(12) .
N102 H10D 0.8800 .
N102 H10E 0.8800 .
O102 C112 1.227(18) .
O102 C106 1.375(15) .
C103 C104 1.404(12) .
C103 N104 1.414(12) .
O103 C109 1.415(13) .
O103 C107 1.425(11) .
N104 C105 1.273(12) .
O104 C109 1.424(18) .
O104 C108 1.499(18) .
C105 N105 1.308(12) .
C105 H105 0.9500 .
N105 C106 1.501(14) .
C106 C107 1.540(16) .
C106 H106 1.0000 .
C107 C108 1.645(18) .
C107 H107 1.0000 .
C108 C112 1.53(2) .
C108 H108 1.0000 .
C109 C111 1.424(17) .
C109 C110 1.50(2) .
C110 H11D 0.9800 .
C110 H11E 0.9800 .
C110 H11F 0.9800 .
C111 H11G 0.9800 .
C111 H11H 0.9800 .
C111 H11I 0.9800 .
C112 C113 1.61(3) .
C112 H112 1.0000 .
C113 O105 1.58(4) .
C113 H11J 0.9900 .
C113 H11K 0.9900 .
O105 Si6 1.753(18) .
Si6 C115 1.632(17) .
Si6 C114 1.79(2) .
Si6 C116 2.00(2) .
C114 H11L 0.9800 .
C114 H11M 0.9800 .
C114 H11N 0.9800 .
C115 H11O 0.9800 .
C115 H11P 0.9800 .
C115 H11Q 0.9800 .
C116 C119 1.45(2) .
C116 C117 1.51(2) .
C116 C118 1.60(2) .
C117 H11R 0.9800 .
C117 H11S 0.9800 .
C117 H11T 0.9800 .
C118 H11U 0.9800 .
C118 H11V 0.9800 .
C118 H11W 0.9800 .
C119 H11$ 0.9800 .
C119 H11 0.9800 .
C119 H117 0.9800 .
O10E Si6A 1.653(15) .
Si6A C11F 1.78(2) .
Si6A C11E 1.85(2) .
Si6A C11D 1.91(2) .
C11D H11$ 0.9800 .
C11D H11 0.9800 .
C11D H117 0.9800 .
C11E H11$ 0.9800 .
C11E H11 0.9800 .
C11E H117 0.9800 .
C11F C11I 1.53(2) .
C11F C11H 1.57(2) .
C11F C11G 1.58(2) .
C11G H11$ 0.9800 .
C11G H11 0.9800 .
C11G H117 0.9800 .
C11H H11$ 0.9800 .
C11H H11 0.9800 .
C11H H117 0.9800 .
C11I H11$ 0.9800 .
C11I H11 0.9800 .
C11I H117 0.9800 .
C121 N123 1.309(11) .
C121 N122 1.333(11) .
C121 N121 1.405(11) .
N121 C124 1.400(11) .
N121 H121 0.8800 .
O121 C124 1.230(10) .
C122 N123 1.358(12) .
C122 N125 1.375(12) .
C122 C123 1.387(13) .
N122 H12A 0.8800 .
N122 H12B 0.8800 .
O122 C132 1.392(15) .
O122 C126 1.415(13) .
C123 N124 1.378(12) .
C123 C124 1.409(13) .
O123 C129 1.419(15) .
O123 C127 1.427(13) .
N124 C125 1.288(13) .
O124 C128 1.356(14) .
O124 C129 1.402(18) .
C125 N125 1.369(13) .
C125 H125 0.9500 .
N125 C126 1.486(13) .
C126 C127 1.506(17) .
C126 H126 1.0000 .
C127 C128 1.527(17) .
C127 H127 1.0000 .
C128 C132 1.512(18) .
C128 H128 1.0000 .
C129 C131 1.48(2) .
C129 C130 1.54(2) .
C130 H13C 0.9800 .
C130 H13D 0.9800 .
C130 H13E 0.9800 .
C131 H13F 0.9800 .
C131 H13G 0.9800 .
C131 H13H 0.9800 .
C132 C13C 1.486(19) .
C132 C133 1.73(3) .
C132 H132 1.0000 .
C133 O125 1.46(2) .
C133 H13I 0.9900 .
C133 H13J 0.9900 .
O125 Si7 1.654(11) .
Si7 C136 1.724(14) .
Si7 C134 1.79(2) .
Si7 C135 1.80(2) .
C134 H13K 0.9800 .
C134 H13L 0.9800 .
C134 H13M 0.9800 .
C135 H13N 0.9800 .
C135 H13O 0.9800 .
C135 H13P 0.9800 .
C136 C137 1.551(19) .
C136 C138 1.598(19) .
C136 C139 1.66(2) .
C137 H13Q 0.9800 .
C137 H13R 0.9800 .
C137 H13S 0.9800 .
C138 H13T 0.9800 .
C138 H13U 0.9800 .
C138 H13V 0.9800 .
C139 H13W 0.9800 .
C139 H13$ 0.9800 .
C139 H13 0.9800 .
C13C O12E 1.45(2) .
C13C H13$ 0.9900 .
C13C H13 0.9900 .
O12E Si7A 1.605(18) .
Si7A C13F 1.682(18) .
Si7A C13D 1.74(2) .
Si7A C13E 1.81(3) .
C13D H13$ 0.9800 .
C13D H13 0.9800 .
C13D H137 0.9800 .
C13E H13$ 0.9800 .
C13E H13 0.9800 .
C13E H137 0.9800 .
C13F C13G 1.59(3) .
C13F C13H 1.62(3) .
C13F C13I 1.63(3) .
C13G H13$ 0.9800 .
C13G H13 0.9800 .
C13G H137 0.9800 .
C13H H13$ 0.9800 .
C13H H13 0.9800 .
C13H H137 0.9800 .
C13I H13$ 0.9800 .
C13I H13 0.9800 .
C13I H137 0.9800 .
Si8 O145 1.678(9) .
Si8 C156 1.853(15) .
Si8 C154 1.858(14) .
Si8 C155 1.877(14) .
C141 N142 1.315(12) .
C141 N143 1.330(12) .
C141 N141 1.405(11) .
N141 C144 1.376(11) .
N141 H141 0.8800 .
O141 C144 1.254(9) .
C142 N143 1.352(12) .
C142 C143 1.398(13) .
C142 N145 1.399(12) .
N142 H14D 0.8800 .
N142 H14E 0.8800 .
O142 C152 1.353(13) .
O142 C146 1.410(12) .
C143 N144 1.390(11) .
C143 C144 1.393(12) .
O143 C147 1.428(11) .
O143 C149 1.456(13) .
N144 C145 1.303(11) .
O144 C148 1.413(13) .
O144 C149 1.433(14) .
C145 N145 1.408(12) .
C145 H145 0.9500 .
N145 C146 1.417(11) .
O145 C153 1.323(17) .
C146 C147 1.557(15) .
C146 H146 1.0000 .
C147 C148 1.539(15) .
C147 H147 1.0000 .
C148 C152 1.519(17) .
C148 H148 1.0000 .
C149 C150 1.464(18) .
C149 C151 1.496(17) .
C150 H15D 0.9800 .
C150 H15E 0.9800 .
C150 H15F 0.9800 .
C151 H15G 0.9800 .
C151 H15H 0.9800 .
C151 H15I 0.9800 .
C152 C153 1.557(19) .
C152 H152 1.0000 .
C153 H15J 0.9900 .
C153 H15K 0.9900 .
C154 H15L 0.9800 .
C154 H15M 0.9800 .
C154 H15N 0.9800 .
C155 H15O 0.9800 .
C155 H15P 0.9800 .
C155 H15Q 0.9800 .
C156 C158 1.54(2) .
C156 C159 1.577(19) .
C156 C157 1.67(2) .
C157 H15R 0.9800 .
C157 H15S 0.9800 .
C157 H15T 0.9800 .
C158 H15U 0.9800 .
C158 H15V 0.9800 .
C158 H15W 0.9800 .
C159 H15$ 0.9800 .
C159 H15 0.9800 .
C159 H157 0.9800 .
Ba2 O201 2.728(6) .
Ba2 O161 2.749(5) .
Ba2 O181 2.755(5) .
Ba2 O281 2.760(6) .
Ba2 O221 2.768(5) .
Ba2 O261 2.784(6) .
Ba2 O241 2.785(6) .
Ba2 O301 2.813(6) .
C161 N162 1.325(11) .
C161 N163 1.349(11) .
C161 N161 1.416(11) .
N161 C164 1.397(10) .
N161 H161 0.8800 .
O161 C164 1.239(9) .
C162 N163 1.344(11) .
C162 N165 1.354(11) .
C162 C163 1.362(11) .
N162 H16A 0.8800 .
N162 H16B 0.8800 .
O162 C166 1.415(11) .
O162 C172 1.433(11) .
C163 C164 1.395(11) .
C163 N164 1.426(10) .
O163 C169 1.394(13) .
O163 C167 1.405(11) .
N164 C165 1.322(10) .
O164 C168 1.357(12) .
O164 C169 1.370(14) .
C165 N165 1.366(11) .
C165 H165 0.9500 .
N165 C166 1.439(11) .
O165 C173 1.404(12) .
O165 Si9 1.629(8) .
O165 Si9A 1.714(14) .
C166 C167 1.556(14) .
C166 H166 1.0000 .
C167 C168 1.508(13) .
C167 H167 1.0000 .
C168 C172 1.497(14) .
C168 H168 1.0000 .
C169 C170 1.50(2) .
C169 C171 1.58(2) .
C170 H17D 0.9800 .
C170 H17E 0.9800 .
C170 H17F 0.9800 .
C171 H17G 0.9800 .
C171 H17H 0.9800 .
C171 H17I 0.9800 .
C172 C173 1.504(14) .
C172 H172 1.0000 .
C173 H17J 0.9900 .
C173 H17K 0.9900 .
Si9 C174 1.85(2) .
Si9 C176 1.86(2) .
Si9 C175 1.95(3) .
C174 H17L 0.9800 .
C174 H17M 0.9800 .
C174 H17N 0.9800 .
C175 H17O 0.9800 .
C175 H17P 0.9800 .
C175 H17Q 0.9800 .
C176 C177 1.52(2) .
C176 C179 1.56(2) .
C176 C178 1.60(2) .
C177 H17R 0.9800 .
C177 H17S 0.9800 .
C177 H17T 0.9800 .
C178 H17U 0.9800 .
C178 H17V 0.9800 .
C178 H17W 0.9800 .
C179 H17$ 0.9800 .
C179 H17 0.9800 .
C179 H177 0.9800 .
Si9A C17D 1.79(4) .
Si9A C17F 1.82(3) .
Si9A C17E 1.85(5) .
C17D H17$ 0.9800 .
C17D H17 0.9800 .
C17D H177 0.9800 .
C17E H17$ 0.9800 .
C17E H17 0.9800 .
C17E H177 0.9800 .
C17F C17G 1.56(2) .
C17F C17I 1.56(2) .
C17F C17H 1.57(2) .
C17G H17$ 0.9800 .
C17G H17 0.9800 .
C17G H177 0.9800 .
C17H H17$ 0.9800 .
C17H H17 0.9800 .
C17H H177 0.9800 .
C17I H17$ 0.9800 .
C17I H17 0.9800 .
C17I H177 0.9800 .
Si10 O185 1.652(8) .
Si10 C195 1.82(3) .
Si10 C196 1.843(18) .
Si10 C194 1.92(2) .
C181 N182 1.318(11) .
C181 N183 1.323(11) .
C181 N181 1.372(10) .
N181 C184 1.398(11) .
N181 H181 0.8800 .
O181 C184 1.252(9) .
C182 C183 1.349(11) .
C182 N185 1.367(10) .
C182 N183 1.377(11) .
N182 H18D 0.8800 .
N182 H18E 0.8800 .
O182 C186 1.383(10) .
O182 C192 1.453(11) .
C183 N184 1.339(10) .
C183 C184 1.449(12) .
O183 C187 1.395(12) .
O183 C189 1.419(12) .
N184 C185 1.322(11) .
O184 C188 1.410(11) .
O184 C189 1.461(13) .
C185 N185 1.387(11) .
C185 H185 0.9500 .
N185 C186 1.425(10) .
O185 C193 1.406(12) .
C186 C187 1.558(13) .
C186 H186 1.0000 .
C187 C188 1.432(13) .
C187 H187 1.0000 .
C188 C192 1.509(14) .
C188 H188 1.0000 .
C189 C191 1.485(17) .
C189 C190 1.491(17) .
C190 H19D 0.9800 .
C190 H19E 0.9800 .
C190 H19F 0.9800 .
C191 H19G 0.9800 .
C191 H19H 0.9800 .
C191 H19I 0.9800 .
C192 C193 1.481(14) .
C192 H192 1.0000 .
C193 H19J 0.9900 .
C193 H19K 0.9900 .
C194 H19L 0.9800 .
C194 H19M 0.9800 .
C194 H19N 0.9800 .
C195 H19O 0.9800 .
C195 H19P 0.9800 .
C195 H19Q 0.9800 .
C196 C199 1.43(2) .
C196 C197 1.54(2) .
C196 C198 1.61(2) .
C197 H19R 0.9800 .
C197 H19S 0.9800 .
C197 H19T 0.9800 .
C198 H19U 0.9800 .
C198 H19V 0.9800 .
C198 H19W 0.9800 .
C199 H19$ 0.9800 .
C199 H19 0.9800 .
C199 H197 0.9800 .
Si11 O205 1.666(8) .
Si11 C215 1.754(17) .
Si11 C214 1.833(14) .
Si11 C216 1.843(14) .
C201 N203 1.293(11) .
C201 N202 1.350(12) .
C201 N201 1.416(12) .
N201 C204 1.363(11) .
N201 H201 0.8800 .
O201 C204 1.244(9) .
C202 N203 1.350(11) .
C202 C203 1.353(12) .
C202 N205 1.385(11) .
N202 H20A 0.8800 .
N202 H20B 0.8800 .
O202 C206 1.421(11) .
O202 C212 1.433(12) .
C203 N204 1.388(11) .
C203 C204 1.406(12) .
O203 C207 1.433(12) .
O203 C209 1.443(13) .
N204 C205 1.336(11) .
O204 C209 1.401(14) .
O204 C208 1.437(13) .
C205 N205 1.351(11) .
C205 H205 0.9500 .
N205 C206 1.461(12) .
O205 C213 1.473(14) .
C206 C207 1.572(14) .
C206 H206 1.0000 .
C207 C208 1.518(15) .
C207 H207 1.0000 .
C208 C212 1.520(15) .
C208 H208 1.0000 .
C209 C211 1.431(18) .
C209 C210 1.574(18) .
C210 H21A 0.9800 .
C210 H21B 0.9800 .
C210 H21C 0.9800 .
C211 H21D 0.9800 .
C211 H21E 0.9800 .
C211 H21F 0.9800 .
C212 C213 1.512(15) .
C212 H212 1.0000 .
C213 H21G 0.9900 .
C213 H21H 0.9900 .
C214 H21I 0.9800 .
C214 H21J 0.9800 .
C214 H21K 0.9800 .
C215 H21L 0.9800 .
C215 H21M 0.9800 .
C215 H21N 0.9800 .
C216 C219 1.516(18) .
C216 C218 1.53(2) .
C216 C217 1.557(19) .
C217 H21O 0.9800 .
C217 H21P 0.9800 .
C217 H21Q 0.9800 .
C218 H21R 0.9800 .
C218 H21S 0.9800 .
C218 H21T 0.9800 .
C219 H21U 0.9800 .
C219 H21V 0.9800 .
C219 H21W 0.9800 .
C221 N223 1.300(11) .
C221 N222 1.345(11) .
C221 N221 1.403(11) .
N221 C224 1.351(11) .
N221 H221 0.8800 .
O221 C224 1.261(9) .
C222 N223 1.331(11) .
C222 N225 1.368(11) .
C222 C223 1.385(12) .
N222 H22C 0.8800 .
N222 H22D 0.8800 .
O222 C226 1.394(12) .
O222 C232 1.461(12) .
C223 N224 1.347(11) .
C223 C224 1.425(12) .
O223 C227 1.399(12) .
O223 C229 1.440(14) .
N224 C225 1.311(11) .
O224 C228 1.341(12) .
O224 C229 1.420(14) .
C225 N225 1.387(12) .
C225 H225 0.9500 .
N225 C226 1.452(12) .
O225 C233 1.474(14) .
O225 Si12 1.638(8) .
C226 C227 1.535(14) .
C226 H226 1.0000 .
C227 C228 1.496(14) .
C227 H227 1.0000 .
C228 C232 1.511(14) .
C228 H228 1.0000 .
C229 C231 1.434(19) .
C229 C230 1.637(19) .
C230 H23A 0.9800 .
C230 H23B 0.9800 .
C230 H23C 0.9800 .
C231 H23D 0.9800 .
C231 H23E 0.9800 .
C231 H23F 0.9800 .
C232 C233 1.475(16) .
C232 H232 1.0000 .
C233 H23G 0.9900 .
C233 H23H 0.9900 .
Si12 C236 1.690(14) .
Si12 C235 1.808(16) .
Si12 C234 1.83(2) .
C234 H23I 0.9800 .
C234 H23J 0.9800 .
C234 H23K 0.9800 .
C235 H23L 0.9800 .
C235 H23M 0.9800 .
C235 H23N 0.9800 .
C236 C237 1.57(2) .
C236 C239 1.59(2) .
C236 C238 1.631(19) .
C237 H23O 0.9800 .
C237 H23P 0.9800 .
C237 H23Q 0.9800 .
C238 H23R 0.9800 .
C238 H23S 0.9800 .
C238 H23T 0.9800 .
C239 H23U 0.9800 .
C239 H23V 0.9800 .
C239 H23W 0.9800 .
C241 N243 1.305(11) .
C241 N242 1.318(11) .
C241 N241 1.411(11) .
N241 C244 1.401(11) .
N241 H241 0.8800 .
O241 C244 1.266(10) .
C242 N243 1.341(11) .
C242 C243 1.360(13) .
C242 N245 1.404(11) .
N242 H24A 0.8800 .
N242 H24B 0.8800 .
O242 C246 1.389(12) .
O242 C252 1.513(15) .
C243 C244 1.364(12) .
C243 N244 1.416(12) .
O243 C247 1.445(12) .
O243 C249 1.457(13) .
N244 C245 1.264(11) .
O244 C249 1.432(14) .
O244 C248 1.447(14) .
C245 N245 1.390(12) .
C245 H245 0.9500 .
N245 C246 1.468(12) .
O245 C253 1.416(17) .
O245 Si13 1.656(12) .
C246 C247 1.514(15) .
C246 H246 1.0000 .
C247 C248 1.544(15) .
C247 H247 1.0000 .
C248 C252 1.559(17) .
C248 H248 1.0000 .
C249 C250 1.483(18) .
C249 C251 1.532(18) .
C250 H25A 0.9800 .
C250 H25B 0.9800 .
C250 H25C 0.9800 .
C251 H25D 0.9800 .
C251 H25E 0.9800 .
C251 H25F 0.9800 .
C252 C253 1.439(18) .
C252 H252 1.0000 .
C253 H25G 0.9900 .
C253 H25H 0.9900 .
Si13 C256 1.84(2) .
Si13 C255 1.86(2) .
Si13 C254 1.87(2) .
C254 H25I 0.9800 .
C254 H25J 0.9800 .
C254 H25K 0.9800 .
C255 H25L 0.9800 .
C255 H25M 0.9800 .
C255 H25N 0.9800 .
C256 C259 1.50(2) .
C256 C257 1.55(2) .
C256 C258 1.61(2) .
C257 H25O 0.9800 .
C257 H25P 0.9800 .
C257 H25Q 0.9800 .
C258 H25R 0.9800 .
C258 H25S 0.9800 .
C258 H25T 0.9800 .
C259 H25U 0.9800 .
C259 H25V 0.9800 .
C259 H25W 0.9800 .
C261 N263 1.331(12) .
C261 N262 1.348(12) .
C261 N261 1.402(11) .
N261 C264 1.413(11) .
N261 H261 0.8800 .
O261 C264 1.242(11) .
C262 N263 1.333(11) .
C262 N265 1.341(12) .
C262 C263 1.419(13) .
N262 H26A 0.8800 .
N262 H26B 0.8800 .
O262 C272 1.460(19) .
O262 C266 1.503(18) .
C263 N264 1.347(11) .
C263 C264 1.456(14) .
O263 C267 1.411(11) .
O263 C269 1.413(13) .
N264 C265 1.319(12) .
O264 C269 1.454(14) .
O264 C268 1.460(13) .
C265 N265 1.336(13) .
C265 H265 0.9500 .
N265 C266 1.471(14) .
O265 C273 1.31(2) .
O265 Si14 1.600(17) .
O265 Si4B 1.796(19) .
C266 C267 1.532(16) .
C266 H266 1.0000 .
C267 C268 1.546(15) .
C267 H267 1.0000 .
C268 C272 1.349(19) .
C268 H268 1.0000 .
C269 C270 1.443(18) .
C269 C271 1.559(19) .
C270 H27A 0.9800 .
C270 H27B 0.9800 .
C270 H27C 0.9800 .
C271 H27D 0.9800 .
C271 H27E 0.9800 .
C271 H27F 0.9800 .
C272 C273 1.44(2) .
C272 H272 1.0000 .
C273 H27G 0.9900 .
C273 H27H 0.9900 .
Si14 C276 1.690(17) .
Si14 C274 1.83(3) .
Si14 C275 1.83(3) .
C274 H27I 0.9800 .
C274 H27J 0.9800 .
C274 H27K 0.9800 .
C275 H27L 0.9800 .
C275 H27M 0.9800 .
C275 H27N 0.9800 .
C276 C278 1.55(2) .
C276 C279 1.60(3) .
C276 C277 1.64(3) .
C277 H27O 0.9800 .
C277 H27P 0.9800 .
C277 H27Q 0.9800 .
C278 H27R 0.9800 .
C278 H27S 0.9800 .
C278 H27T 0.9800 .
C279 H27U 0.9800 .
C279 H27V 0.9800 .
C279 H27W 0.9800 .
Si4B C27E 1.65(3) .
Si4B C27D 1.78(3) .
Si4B C27F 1.80(3) .
C27D H27$ 0.9800 .
C27D H27 0.9800 .
C27D H277 0.9800 .
C27E H27$ 0.9800 .
C27E H27 0.9800 .
C27E H277 0.9800 .
C27F C27G 1.54(3) .
C27F C27H 1.56(3) .
C27F C27I 1.57(3) .
C27G H27$ 0.9800 .
C27G H27 0.9800 .
C27G H277 0.9800 .
C27H H27$ 0.9800 .
C27H H27 0.9800 .
C27H H277 0.9800 .
C27I H27$ 0.9800 .
C27I H27 0.9800 .
C27I H277 0.9800 .
C281 N283 1.282(11) .
C281 N282 1.323(12) .
C281 N281 1.420(11) .
N281 C284 1.415(12) .
N281 H281 0.8800 .
O281 C284 1.263(10) .
C282 N285 1.324(11) .
C282 N283 1.365(11) .
C282 C283 1.378(12) .
N282 H28A 0.8800 .
N282 H28B 0.8800 .
O282 C286 1.393(13) .
O282 C292 1.504(14) .
C283 N284 1.362(11) .
C283 C284 1.400(12) .
O283 C287 1.424(12) .
O283 C289 1.449(13) .
N284 C285 1.298(13) .
O284 C289 1.415(15) .
O284 C288 1.488(13) .
C285 N285 1.401(13) .
C285 H285 0.9500 .
N285 C286 1.517(12) .
O285 C293 1.380(16) .
O285 Si15 1.605(11) .
C286 C287 1.519(15) .
C286 H286 1.0000 .
C287 C288 1.511(15) .
C287 H287 1.0000 .
C288 C292 1.447(16) .
C288 H288 1.0000 .
C289 C290 1.50(2) .
C289 C291 1.54(2) .
C290 H29A 0.9800 .
C290 H29B 0.9800 .
C290 H29C 0.9800 .
C291 H29D 0.9800 .
C291 H29E 0.9800 .
C291 H29F 0.9800 .
C292 C293 1.463(18) .
C292 H292 1.0000 .
C293 H29G 0.9900 .
C293 H29H 0.9900 .
Si15 C296 1.679(17) .
Si15 C295 1.84(2) .
Si15 C294 1.86(2) .
C294 H29I 0.9800 .
C294 H29J 0.9800 .
C294 H29K 0.9800 .
C295 H29L 0.9800 .
C295 H29M 0.9800 .
C295 H29N 0.9800 .
C296 C297 1.57(2) .
C296 C298 1.60(2) .
C296 C299 1.62(2) .
C297 H29O 0.9800 .
C297 H29P 0.9800 .
C297 H29Q 0.9800 .
C298 H29R 0.9800 .
C298 H29S 0.9800 .
C298 H29T 0.9800 .
C299 H29U 0.9800 .
C299 H29V 0.9800 .
C299 H29W 0.9800 .
C301 N302 1.321(11) .
C301 N303 1.324(11) .
C301 N301 1.400(11) .
N301 C304 1.371(12) .
N301 H301 0.8800 .
O301 C304 1.265(10) .
C302 N305 1.327(11) .
C302 N303 1.333(11) .
C302 C303 1.411(13) .
N302 H30D 0.8800 .
N302 H30E 0.8800 .
O302 C306 1.309(14) .
O302 C312 1.39(2) .
C303 N304 1.400(12) .
C303 C304 1.406(13) .
O303 C307 1.391(13) .
O303 C309 1.402(15) .
N304 C305 1.307(12) .
O304 C308 1.462(18) .
O304 C309 1.521(19) .
C305 N305 1.362(13) .
C305 H305 0.9500 .
N305 C306 1.483(14) .
O305 C313 1.38(2) .
O305 Si16 1.700(15) .
C306 C307 1.536(17) .
C306 H306 1.0000 .
C307 C308 1.512(19) .
C307 H307 1.0000 .
C308 C312 1.58(2) .
C308 H308 1.0000 .
C309 C310 1.44(2) .
C309 C311 1.51(2) .
C310 H31D 0.9800 .
C310 H31E 0.9800 .
C310 H31F 0.9800 .
C311 H31G 0.9800 .
C311 H31H 0.9800 .
C311 H31I 0.9800 .
C312 C313 1.534(17) .
C312 H312 1.0000 .
C313 H31J 0.9900 .
C313 H31K 0.9900 .
Si16 C315 1.70(2) .
Si16 C316 1.76(2) .
Si16 C314 2.11(2) .
C314 H31L 0.9800 .
C314 H31M 0.9800 .
C314 H31N 0.9800 .
C315 H31O 0.9800 .
C315 H31P 0.9800 .
C315 H31Q 0.9800 .
C316 C319 1.52(3) .
C316 C318 1.57(3) .
C316 C317 1.62(3) .
C317 H31R 0.9800 .
C317 H31S 0.9800 .
C317 H31T 0.9800 .
C318 H31U 0.9800 .
C318 H31V 0.9800 .
C318 H31W 0.9800 .
C319 H31$ 0.9800 .
C319 H31 0.9800 .
C319 H317 0.9800 .
Ba3 O521 2.726(5) .
Ba3 O421 2.735(6) .
Ba3 O501 2.740(6) .
Ba3 O541 2.747(6) .
Ba3 O441 2.789(6) .
Ba3 O481 2.796(6) .
Ba3 O401 2.802(6) .
Ba3 O461 2.828(6) .
O34A Ba4 3.246(7) .
C401 N403 1.295(13) .
C401 N402 1.341(13) .
C401 N401 1.367(12) .
N401 C404 1.402(12) .
N401 H401 0.8800 .
O401 C404 1.235(11) .
C402 N403 1.336(14) .
C402 N405 1.377(15) .
C402 C403 1.407(14) .
N402 H40A 0.8800 .
N402 H40B 0.8800 .
O402 C412 1.324(13) .
O402 C406 1.418(13) .
C403 N404 1.398(13) .
C403 C404 1.415(13) .
O403 C409 1.409(13) .
O403 C407 1.453(14) .
N404 C405 1.294(15) .
O404 C409 1.386(16) .
O404 C408 1.579(18) .
C405 N405 1.382(15) .
C405 H405 0.9500 .
N405 C406 1.521(16) .
O405 C413 1.351(17) .
O405 Si17 1.768(17) .
C406 C407 1.529(17) .
C406 H406 1.0000 .
C407 C408 1.569(16) .
C407 H407 1.0000 .
C408 C412 1.602(17) .
C408 H408 1.0000 .
C409 C410 1.45(2) .
C409 C411 1.482(17) .
C410 H41A 0.9800 .
C410 H41B 0.9800 .
C410 H41C 0.9800 .
C411 H41D 0.9800 .
C411 H41E 0.9800 .
C411 H41F 0.9800 .
C412 C413 1.429(16) .
C412 H412 1.0000 .
C413 H41G 0.9900 .
C413 H41H 0.9900 .
Si17 C416 1.67(2) .
Si17 C415 1.87(3) .
Si17 C414 1.93(3) .
C414 H41I 0.9800 .
C414 H41J 0.9800 .
C414 H41K 0.9800 .
C415 H41L 0.9800 .
C415 H41M 0.9800 .
C415 H41N 0.9800 .
C416 C417 1.61(2) .
C416 C418 1.62(2) .
C416 C419 1.64(2) .
C417 H41O 0.9800 .
C417 H41P 0.9800 .
C417 H41Q 0.9800 .
C418 H41R 0.9800 .
C418 H41S 0.9800 .
C418 H41T 0.9800 .
C419 H41U 0.9800 .
C419 H41V 0.9800 .
C419 H41W 0.9800 .
C421 N423 1.322(12) .
C421 N422 1.342(12) .
C421 N421 1.391(12) .
N421 C424 1.403(11) .
N421 H421 0.8800 .
O421 C424 1.268(10) .
C422 C423 1.351(12) .
C422 N423 1.351(11) .
C422 N425 1.383(11) .
N422 H42C 0.8800 .
N422 H42D 0.8800 .
O422 C426 1.348(15) .
O422 C432 1.427(15) .
C423 C424 1.374(12) .
C423 N424 1.406(11) .
O423 C427 1.386(12) .
O423 C429 1.458(13) .
N424 C425 1.285(12) .
O424 C429 1.332(15) .
O424 C428 1.456(14) .
C425 N425 1.341(13) .
C425 H425 0.9500 .
N425 C426 1.518(13) .
C426 C427 1.477(15) .
C426 H426 1.0000 .
C427 C428 1.532(16) .
C427 H427 1.0000 .
C428 C432 1.517(19) .
C428 H428 1.0000 .
C429 C430 1.51(2) .
C429 C431 1.58(2) .
C430 H43A 0.9800 .
C430 H43B 0.9800 .
C430 H43C 0.9800 .
C431 H43D 0.9800 .
C431 H43E 0.9800 .
C431 H43F 0.9800 .
C432 C433 1.493(16) .
C432 H432 1.0000 .
C433 O425 1.372(19) .
C433 H43G 0.9900 .
C433 H43H 0.9900 .
O425 Si18 1.672(16) .
Si18 C435 1.81(3) .
Si18 C434 1.83(3) .
Si18 C436 1.88(2) .
C434 H43I 0.9800 .
C434 H43J 0.9800 .
C434 H43K 0.9800 .
C435 H43L 0.9800 .
C435 H43M 0.9800 .
C435 H43N 0.9800 .
C436 C437 1.51(3) .
C436 C438 1.53(3) .
C436 C439 1.56(3) .
C437 H43O 0.9800 .
C437 H43P 0.9800 .
C437 H43Q 0.9800 .
C438 H43R 0.9800 .
C438 H43S 0.9800 .
C438 H43T 0.9800 .
C439 H43U 0.9800 .
C439 H43V 0.9800 .
C439 H43W 0.9800 .
O42E Si1H 1.677(18) .
Si1H C43F 1.79(3) .
Si1H C43E 1.90(3) .
Si1H C43D 1.93(3) .
C43D H43$ 0.9800 .
C43D H43 0.9800 .
C43D H437 0.9800 .
C43E H43$ 0.9800 .
C43E H43 0.9800 .
C43E H437 0.9800 .
C43F C43H 1.52(3) .
C43F C43G 1.56(3) .
C43F C43I 1.64(3) .
C43G H43$ 0.9800 .
C43G H43 0.9800 .
C43G H437 0.9800 .
C43H H43$ 0.9800 .
C43H H43 0.9800 .
C43H H437 0.9800 .
C43I H43$ 0.9800 .
C43I H43 0.9800 .
C43I H437 0.9800 .
Si1R C43O 1.82(3) .
Si1R C43P 1.83(3) .
Si1R C43N 1.85(3) .
C43N H43$ 0.9800 .
C43N H43 0.9800 .
C43N H437 0.9800 .
C43O H43$ 0.9800 .
C43O H43 0.9800 .
C43O H437 0.9800 .
C43P C43Q 1.54(3) .
C43P C43S 1.55(3) .
C43P C43R 1.58(3) .
C43Q H43$ 0.9800 .
C43Q H43 0.9800 .
C43Q H437 0.9800 .
C43R H43$ 0.9800 .
C43R H43 0.9800 .
C43R H437 0.9800 .
C43S H43$ 0.9800 .
C43S H43 0.9800 .
C43S H437 0.9800 .
Si19 O445 1.617(11) .
Si19 C454 1.86(2) .
Si19 C455 1.934(16) .
Si19 C456 1.95(3) .
C441 N443 1.327(11) .
C441 N442 1.336(11) .
C441 N441 1.391(11) .
N441 C444 1.359(10) .
N441 H441 0.8800 .
O441 C444 1.274(9) .
C442 N443 1.322(11) .
C442 N445 1.358(11) .
C442 C443 1.396(12) .
N442 H44A 0.8800 .
N442 H44B 0.8800 .
O442 C446 1.327(17) .
O442 C452 1.366(15) .
C443 N444 1.393(12) .
C443 C444 1.396(12) .
O443 C449 1.388(12) .
O443 C447 1.427(13) .
N444 C445 1.295(13) .
O444 C448 1.419(12) .
O444 C449 1.434(13) .
C445 N445 1.348(13) .
C445 H445 0.9500 .
N445 C446 1.508(14) .
O445 C453 1.459(16) .
C446 C447 1.550(16) .
C446 H446 1.0000 .
C447 C448 1.485(15) .
C447 H447 1.0000 .
C448 C452 1.552(16) .
C448 H448 1.0000 .
C449 C451 1.506(17) .
C449 C450 1.521(19) .
C450 H45A 0.9800 .
C450 H45B 0.9800 .
C450 H45C 0.9800 .
C451 H45D 0.9800 .
C451 H45E 0.9800 .
C451 H45F 0.9800 .
C452 C453 1.54(2) .
C452 H452 1.0000 .
C453 H45G 0.9900 .
C453 H45H 0.9900 .
C454 H45I 0.9800 .
C454 H45J 0.9800 .
C454 H45K 0.9800 .
C455 H45L 0.9800 .
C455 H45M 0.9800 .
C455 H45N 0.9800 .
C456 C457 1.48(3) .
C456 C458 1.49(3) .
C456 C459 1.53(3) .
C457 H45O 0.9800 .
C457 H45P 0.9800 .
C457 H45Q 0.9800 .
C458 H45R 0.9800 .
C458 H45S 0.9800 .
C458 H45T 0.9800 .
C459 H45U 0.9800 .
C459 H45V 0.9800 .
C459 H45W 0.9800 .
C461 N463 1.325(12) .
C461 N462 1.333(12) .
C461 N461 1.388(12) .
N461 C464 1.362(11) .
N461 H461 0.8800 .
O461 C464 1.297(10) .
C462 N463 1.342(13) .
C462 C463 1.356(13) .
C462 N465 1.424(13) .
N462 H46A 0.8800 .
N462 H46B 0.8800 .
O462 C472 1.269(17) .
O462 C466 1.397(15) .
C463 C464 1.390(13) .
C463 N464 1.398(13) .
O463 C467 1.402(13) .
O463 C469 1.410(13) .
N464 C465 1.359(15) .
O464 C469 1.429(17) .
O464 C468 1.60(2) .
C465 N465 1.370(16) .
C465 H465 0.9500 .
N465 C466 1.461(14) .
O465 C473 1.370(19) .
O465 Si20 1.601(12) .
C466 C467 1.463(17) .
C466 C472 2.04(2) .
C466 H466 1.0000 .
C467 C468 1.76(2) .
C467 H467 1.0000 .
C468 C472 1.36(2) .
C468 H468 1.0000 .
C469 C471 1.529(16) .
C469 C470 1.56(2) .
C470 H47A 0.9800 .
C470 H47B 0.9800 .
C470 H47C 0.9800 .
C471 H47D 0.9800 .
C471 H47E 0.9800 .
C471 H47F 0.9800 .
C472 C473 1.518(16) .
C472 H472 1.0000 .
C473 H47G 0.9900 .
C473 H47H 0.9900 .
Si20 C476 1.77(2) .
Si20 C475 1.88(2) .
Si20 C474 1.93(2) .
C474 H47I 0.9800 .
C474 H47J 0.9800 .
C474 H47K 0.9800 .
C475 H47L 0.9800 .
C475 H47M 0.9800 .
C475 H47N 0.9800 .
C476 C477 1.51(2) .
C476 C478 1.52(2) .
C476 C479 1.60(2) .
C477 H47O 0.9800 .
C477 H47P 0.9800 .
C477 H47Q 0.9800 .
C478 H47R 0.9800 .
C478 H47S 0.9800 .
C478 H47T 0.9800 .
C479 H47U 0.9800 .
C479 H47V 0.9800 .
C479 H47W 0.9800 .
C481 N483 1.316(11) .
C481 N482 1.382(12) .
C481 N481 1.392(11) .
N481 C484 1.384(11) .
N481 H481 0.8800 .
O481 C484 1.242(9) .
C482 N483 1.337(11) .
C482 C483 1.344(12) .
C482 N485 1.391(11) .
N482 H48A 0.8800 .
N482 H48B 0.8800 .
O482 C486 1.390(12) .
O482 C492 1.436(12) .
C483 C484 1.404(12) .
C483 N484 1.412(11) .
O483 C489 1.404(12) .
O483 C487 1.482(12) .
N484 C485 1.332(11) .
O484 C488 1.438(12) .
O484 C489 1.441(14) .
C485 N485 1.377(11) .
C485 H485 0.9500 .
N485 C486 1.481(11) .
O485 C493 1.433(15) .
O485 Si21 1.615(8) .
C486 C487 1.501(15) .
C486 H486 1.0000 .
C487 C488 1.529(14) .
C487 H487 1.0000 .
C488 C492 1.561(15) .
C488 H488 1.0000 .
C489 C491 1.433(16) .
C489 C490 1.481(17) .
C490 H49A 0.9800 .
C490 H49B 0.9800 .
C490 H49C 0.9800 .
C491 H49D 0.9800 .
C491 H49E 0.9800 .
C491 H49F 0.9800 .
C492 C493 1.484(16) .
C492 H492 1.0000 .
C493 H49G 0.9900 .
C493 H49H 0.9900 .
Si21 C496 1.682(14) .
Si21 C495 1.80(2) .
Si21 C494 1.977(19) .
C494 H49I 0.9800 .
C494 H49J 0.9800 .
C494 H49K 0.9800 .
C495 H49L 0.9800 .
C495 H49M 0.9800 .
C495 H49N 0.9800 .
C496 C497 1.576(19) .
C496 C498 1.61(2) .
C496 C499 1.66(2) .
C497 H49O 0.9800 .
C497 H49P 0.9800 .
C497 H49Q 0.9800 .
C498 H49R 0.9800 .
C498 H49S 0.9800 .
C498 H49T 0.9800 .
C499 H49U 0.9800 .
C499 H49V 0.9800 .
C499 H49W 0.9800 .
C501 N503 1.285(10) .
C501 N502 1.365(11) .
C501 N501 1.400(10) .
N501 C504 1.407(10) .
N501 H501 0.8800 .
O501 C504 1.245(9) .
C502 N503 1.339(10) .
C502 N505 1.367(10) .
C502 C503 1.379(11) .
N502 H50D 0.8800 .
N502 H50E 0.8800 .
O502 C512 1.419(12) .
O502 C506 1.419(11) .
C503 N504 1.379(10) .
C503 C504 1.400(11) .
O503 C509 1.342(13) .
O503 C507 1.402(11) .
N504 C505 1.334(10) .
O504 C509 1.388(14) .
O504 C508 1.401(15) .
C505 N505 1.356(11) .
C505 H505 0.9500 .
N505 C506 1.471(11) .
O505 C513 1.439(13) .
O505 Si22 1.620(7) .
C506 C507 1.489(14) .
C506 H506 1.0000 .
C507 C508 1.548(14) .
C507 H507 1.0000 .
C508 C512 1.461(15) .
C508 H508 1.0000 .
C509 C511 1.41(2) .
C509 C510 1.49(2) .
C510 H51D 0.9800 .
C510 H51E 0.9800 .
C510 H51F 0.9800 .
C511 H51G 0.9800 .
C511 H51H 0.9800 .
C511 H51I 0.9800 .
C512 C513 1.480(15) .
C512 H512 1.0000 .
C513 H51J 0.9900 .
C513 H51K 0.9900 .
Si22 C516 1.732(12) .
Si22 C515 1.83(2) .
Si22 C514 1.87(2) .
C514 H51L 0.9800 .
C514 H51M 0.9800 .
C514 H51N 0.9800 .
C515 H51O 0.9800 .
C515 H51P 0.9800 .
C515 H51Q 0.9800 .
C516 C519 1.524(16) .
C516 C517 1.579(16) .
C516 C518 1.604(17) .
C517 H51R 0.9800 .
C517 H51S 0.9800 .
C517 H51T 0.9800 .
C518 H51U 0.9800 .
C518 H51V 0.9800 .
C518 H51W 0.9800 .
C519 H51$ 0.9800 .
C519 H51 0.9800 .
C519 H517 0.9800 .
C521 N522 1.316(11) .
C521 N523 1.328(11) .
C521 N521 1.407(11) .
N521 C524 1.368(11) .
N521 H521 0.8800 .
O521 C524 1.235(9) .
C522 N523 1.334(11) .
C522 N525 1.384(10) .
C522 C523 1.401(12) .
N522 H52A 0.8800 .
N522 H52B 0.8800 .
O522 C526 1.415(13) .
O522 C532 1.458(13) .
C523 N524 1.382(11) .
C523 C524 1.428(12) .
O523 C529 1.383(14) .
O523 C527 1.448(13) .
N524 C525 1.312(11) .
O524 C529 1.394(17) .
O524 C528 1.444(14) .
C525 N525 1.374(12) .
C525 H525 0.9500 .
N525 C526 1.422(12) .
O525 C533 1.350(15) .
O525 Si23 1.644(8) .
C526 C527 1.539(15) .
C526 H526 1.0000 .
C527 C528 1.482(16) .
C527 H527 1.0000 .
C528 C532 1.535(19) .
C528 H528 1.0000 .
C529 C531 1.56(2) .
C529 C530 1.65(2) .
C530 H53C 0.9800 .
C530 H53D 0.9800 .
C530 H53E 0.9800 .
C531 H53F 0.9800 .
C531 H53G 0.9800 .
C531 H53H 0.9800 .
C532 C533 1.519(17) .
C532 H532 1.0000 .
C533 H53I 0.9900 .
C533 H53J 0.9900 .
Si23 C536 1.683(15) .
Si23 C534 1.68(2) .
Si23 C535 2.00(2) .
C534 H53K 0.9800 .
C534 H53L 0.9800 .
C534 H53M 0.9800 .
C535 H53N 0.9800 .
C535 H53O 0.9800 .
C535 H53P 0.9800 .
C536 C539 1.53(2) .
C536 C537 1.60(2) .
C536 C538 1.65(2) .
C537 H53Q 0.9800 .
C537 H53R 0.9800 .
C537 H53S 0.9800 .
C538 H53T 0.9800 .
C538 H53U 0.9800 .
C538 H53V 0.9800 .
C539 H53W 0.9800 .
C539 H53$ 0.9800 .
C539 H53 0.9800 .
Si24 O545 1.641(8) .
Si24 C556 1.75(2) .
Si24 C554 1.852(19) .
Si24 C555 1.97(2) .
C541 N543 1.329(11) .
C541 N542 1.334(11) .
C541 N541 1.363(11) .
N541 C544 1.393(11) .
N541 H541 0.8800 .
O541 C544 1.248(10) .
C542 N543 1.332(11) .
C542 N545 1.331(11) .
C542 C543 1.390(12) .
N542 H54D 0.8800 .
N542 H54E 0.8800 .
O542 C546 1.428(13) .
O542 C552 1.436(12) .
C543 N544 1.373(11) .
C543 C544 1.413(12) .
O543 C547 1.391(12) .
O543 C549 1.455(12) .
N544 C545 1.300(11) .
O544 C549 1.389(12) .
O544 C548 1.469(12) .
C545 N545 1.377(12) .
C545 H545 0.9500 .
N545 C546 1.457(12) .
O545 C553 1.417(12) .
C546 C547 1.558(16) .
C546 H546 1.0000 .
C547 C548 1.485(14) .
C547 H547 1.0000 .
C548 C552 1.502(15) .
C548 H548 1.0000 .
C549 C551 1.410(18) .
C549 C550 1.606(18) .
C550 H55D 0.9800 .
C550 H55E 0.9800 .
C550 H55F 0.9800 .
C551 H55G 0.9800 .
C551 H55H 0.9800 .
C551 H55I 0.9800 .
C552 C553 1.509(15) .
C552 H552 1.0000 .
C553 H55J 0.9900 .
C553 H55K 0.9900 .
C554 H55L 0.9800 .
C554 H55M 0.9800 .
C554 H55N 0.9800 .
C555 H55O 0.9800 .
C555 H55P 0.9800 .
C555 H55Q 0.9800 .
C556 C558 1.55(3) .
C556 C557 1.61(2) .
C556 C559 1.67(3) .
C557 H55R 0.9800 .
C557 H55S 0.9800 .
C557 H55T 0.9800 .
C558 H55U 0.9800 .
C558 H55V 0.9800 .
C558 H55W 0.9800 .
C559 H55$ 0.9800 .
C559 H55 0.9800 .
C559 H557 0.9800 .
Ba4 O621 2.706(6) .
Ba4 O581 2.722(6) .
Ba4 O561 2.741(6) .
Ba4 O601 2.757(5) .
Ba4 O681 2.766(6) .
Ba4 O661 2.784(6) .
Ba4 O701 2.787(6) .
Ba4 O641 2.799(6) .
Si25 C576 1.626(15) .
Si25 O565 1.640(9) .
Si25 C574 1.73(4) .
Si25 C575 1.92(3) .
C561 N562 1.314(11) .
C561 N563 1.322(11) .
C561 N561 1.373(11) .
N561 C564 1.373(11) .
N561 H561 0.8800 .
O561 C564 1.252(10) .
C562 N563 1.332(11) .
C562 N565 1.351(11) .
C562 C563 1.412(13) .
N562 H56A 0.8800 .
N562 H56B 0.8800 .
O562 C566 1.403(12) .
O562 C572 1.438(13) .
C563 N564 1.369(11) .
C563 C564 1.393(13) .
O563 C569 1.334(18) .
O563 C567 1.378(15) .
N564 C565 1.282(12) .
O564 C569 1.399(19) .
O564 C568 1.484(17) .
C565 N565 1.365(13) .
C565 H565 0.9500 .
N565 C566 1.463(13) .
O565 C573 1.402(15) .
C566 C567 1.488(17) .
C566 H566 1.0000 .
C567 C568 1.506(17) .
C567 H567 1.0000 .
C568 C572 1.452(18) .
C568 H568 1.0000 .
C569 C570 1.51(3) .
C569 C571 1.60(3) .
C570 H57D 0.9800 .
C570 H57E 0.9800 .
C570 H57F 0.9800 .
C571 H57G 0.9800 .
C571 H57H 0.9800 .
C571 H57I 0.9800 .
C572 C573 1.503(17) .
C572 H572 1.0000 .
C573 H57J 0.9900 .
C573 H57K 0.9900 .
C574 H57L 0.9800 .
C574 H57M 0.9800 .
C574 H57N 0.9800 .
C575 H57O 0.9800 .
C575 H57P 0.9800 .
C575 H57Q 0.9800 .
C576 C579 1.56(2) .
C576 C577 1.61(2) .
C576 C578 1.64(2) .
C577 H57R 0.9800 .
C577 H57S 0.9800 .
C577 H57T 0.9800 .
C578 H57U 0.9800 .
C578 H57V 0.9800 .
C578 H57W 0.9800 .
C579 H57$ 0.9800 .
C579 H57 0.9800 .
C579 H577 0.9800 .
C581 N582 1.284(11) .
C581 N583 1.312(11) .
C581 N581 1.438(11) .
N581 C584 1.374(11) .
N581 H581 0.8800 .
O581 C584 1.293(10) .
C582 N585 1.352(11) .
C582 C583 1.368(12) .
C582 N583 1.394(12) .
N582 H58D 0.8800 .
N582 H58E 0.8800 .
O582 C586 1.406(11) .
O582 C592 1.464(11) .
C583 C584 1.376(12) .
C583 N584 1.443(11) .
O583 C589 1.427(12) .
O583 C587 1.441(12) .
N584 C585 1.330(11) .
O584 C589 1.418(12) .
O584 C588 1.438(13) .
C585 N585 1.385(11) .
C585 H585 0.9500 .
N585 C586 1.462(11) .
O585 C593 1.458(13) .
O585 Si6B 1.630(9) .
O585 Si26 1.631(8) .
C586 C587 1.536(14) .
C586 H586 1.0000 .
C587 C588 1.573(14) .
C587 H587 1.0000 .
C588 C592 1.526(14) .
C588 H588 1.0000 .
C589 C591 1.516(18) .
C589 C590 1.554(17) .
C590 H59D 0.9800 .
C590 H59E 0.9800 .
C590 H59F 0.9800 .
C591 H59G 0.9800 .
C591 H59H 0.9800 .
C591 H59I 0.9800 .
C592 C593 1.507(14) .
C592 H592 1.0000 .
C593 H59J 0.9900 .
C593 H59K 0.9900 .
Si26 C596 1.691(16) .
Si26 C595 1.80(2) .
Si26 C594 2.27(3) .
C594 H59L 0.9800 .
C594 H59M 0.9800 .
C594 H59N 0.9800 .
C595 H59O 0.9800 .
C595 H59P 0.9800 .
C595 H59Q 0.9800 .
C596 C599 1.57(2) .
C596 C598 1.58(2) .
C596 C597 1.60(2) .
C597 H59R 0.9800 .
C597 H59S 0.9800 .
C597 H59T 0.9800 .
C598 H59U 0.9800 .
C598 H59V 0.9800 .
C598 H59W 0.9800 .
C599 H59$ 0.9800 .
C599 H59 0.9800 .
C599 H597 0.9800 .
Si6B C96B 1.682(16) .
Si6B C94B 1.69(2) .
Si6B C95B 2.11(4) .
C94B H94D 0.9800 .
C94B H94E 0.9800 .
C94B H94F 0.9800 .
C95B H95D 0.9800 .
C95B H95E 0.9800 .
C95B H95F 0.9800 .
C96B C97B 1.58(2) .
C96B C99B 1.58(2) .
C96B C98B 1.60(2) .
C97B H97D 0.9800 .
C97B H97E 0.9800 .
C97B H97F 0.9800 .
C98B H98D 0.9800 .
C98B H98E 0.9800 .
C98B H98F 0.9800 .
C99B H99D 0.9800 .
C99B H99E 0.9800 .
C99B H99F 0.9800 .
C601 N603 1.319(11) .
C601 N602 1.338(12) .
C601 N601 1.379(11) .
N601 C604 1.382(11) .
N601 H601 0.8800 .
O601 C604 1.267(10) .
C602 N603 1.341(12) .
C602 N605 1.381(12) .
C602 C603 1.398(13) .
N602 H60A 0.8800 .
N602 H60B 0.8800 .
O602 C606 1.375(12) .
O602 C612 1.491(13) .
C603 C604 1.392(12) .
C603 N604 1.413(11) .
O603 C607 1.437(12) .
O603 C609 1.465(13) .
N604 C605 1.331(11) .
O604 C609 1.423(14) .
O604 C608 1.440(13) .
C605 N605 1.374(12) .
C605 H605 0.9500 .
N605 C606 1.421(12) .
O605 C613 1.466(15) .
O605 Si27 1.625(9) .
C606 C607 1.492(15) .
C606 H606 1.0000 .
C607 C608 1.566(14) .
C607 H607 1.0000 .
C608 C612 1.522(15) .
C608 H608 1.0000 .
C609 C610 1.464(16) .
C609 C611 1.540(16) .
C610 H61A 0.9800 .
C610 H61B 0.9800 .
C610 H61C 0.9800 .
C611 H61D 0.9800 .
C611 H61E 0.9800 .
C611 H61F 0.9800 .
C612 C613 1.440(16) .
C612 H612 1.0000 .
Si27 C616 1.661(17) .
Si27 C615 1.82(3) .
Si27 C614 1.90(3) .
C613 H61G 0.9900 .
C613 H61H 0.9900 .
C614 H61I 0.9800 .
C614 H61J 0.9800 .
C614 H61K 0.9800 .
C615 H61L 0.9800 .
C615 H61M 0.9800 .
C615 H61N 0.9800 .
C616 C619 1.54(2) .
C616 C617 1.59(2) .
C616 C618 1.65(3) .
C617 H61O 0.9800 .
C617 H61P 0.9800 .
C617 H61Q 0.9800 .
C618 H61R 0.9800 .
C618 H61S 0.9800 .
C618 H61T 0.9800 .
C619 H61U 0.9800 .
C619 H61V 0.9800 .
C619 H61W 0.9800 .
Si28 O625 1.689(8) .
Si28 C635 1.83(2) .
Si28 C636 1.856(16) .
Si28 C634 1.907(17) .
C621 N623 1.318(12) .
C621 N621 1.342(12) .
C621 N622 1.378(13) .
N621 C624 1.377(11) .
N621 H621 0.8800 .
O621 C624 1.252(10) .
C622 C623 1.364(13) .
C622 N623 1.379(12) .
C622 N625 1.380(12) .
N622 H62C 0.8800 .
N622 H62D 0.8800 .
O622 C626 1.396(12) .
O622 C632 1.399(13) .
C623 C624 1.373(12) .
C623 N624 1.389(11) .
O623 C629 1.367(16) .
O623 C627 1.381(13) .
N624 C625 1.334(12) .
O624 C628 1.457(14) .
O624 C629 1.462(16) .
C625 N625 1.371(13) .
C625 H625 0.9500 .
N625 C626 1.477(12) .
O625 C633 1.440(14) .
C626 C627 1.561(16) .
C626 H626 1.0000 .
C627 C628 1.541(15) .
C627 H627 1.0000 .
C628 C632 1.429(16) .
C628 H628 1.0000 .
C629 C631 1.57(2) .
C629 C630 1.61(2) .
C630 H63A 0.9800 .
C630 H63B 0.9800 .
C630 H63C 0.9800 .
C631 H63D 0.9800 .
C631 H63E 0.9800 .
C631 H63F 0.9800 .
C632 C633 1.532(16) .
C632 H632 1.0000 .
C633 H63G 0.9900 .
C633 H63H 0.9900 .
C634 H63I 0.9800 .
C634 H63J 0.9800 .
C634 H63K 0.9800 .
C635 H63L 0.9800 .
C635 H63M 0.9800 .
C635 H63N 0.9800 .
C636 C639 1.50(2) .
C636 C638 1.51(2) .
C636 C637 1.55(2) .
C637 H63O 0.9800 .
C637 H63P 0.9800 .
C637 H63Q 0.9800 .
C638 H63R 0.9800 .
C638 H63S 0.9800 .
C638 H63T 0.9800 .
C639 H63U 0.9800 .
C639 H63V 0.9800 .
C639 H63W 0.9800 .
C641 N643 1.268(11) .
C641 N642 1.333(12) .
C641 N641 1.382(12) .
N641 C644 1.318(13) .
N641 H641 0.8800 .
O641 C644 1.308(12) .
C642 N643 1.350(15) .
C642 N645 1.355(14) .
C642 C643 1.382(17) .
N642 H64A 0.8800 .
N642 H64B 0.8800 .
O642 C646 1.348(14) .
O642 C652 1.419(16) .
C643 N644 1.365(15) .
C643 C644 1.428(14) .
O643 C647 1.380(14) .
O643 C649 1.462(18) .
N644 C645 1.361(17) .
O644 C649 1.38(3) .
O644 C648 1.40(2) .
C645 N645 1.335(19) .
C645 H645 0.9500 .
N645 C646 1.485(17) .
C646 C647 1.572(9) .
C646 H646 1.0000 .
C647 C648 1.502(10) .
C647 H647 1.0000 .
C648 C652 1.540(10) .
C648 H648 1.0000 .
C649 C650 1.55(4) .
C649 C651 1.56(2) .
C650 H65A 0.9800 .
C650 H65B 0.9800 .
C650 H65C 0.9800 .
C651 H65D 0.9800 .
C651 H65E 0.9800 .
C651 H65F 0.9800 .
C652 C653 1.509(10) .
C652 H652 1.0000 .
C653 O645 1.338(18) .
C653 H65G 0.9900 .
C653 H65H 0.9900 .
O645 Si29 1.639(16) .
Si29 C656 1.641(16) .
Si29 C654 1.92(3) .
Si29 C655 2.04(3) .
C654 H65I 0.9800 .
C654 H65J 0.9800 .
C654 H65K 0.9800 .
C655 H65I 0.9800 .
C655 H65J 0.9800 .
C655 H65K 0.9800 .
C656 C657 1.57(2) .
C656 C659 1.64(2) .
C656 C658 1.65(2) .
C657 H65L 0.9800 .
C657 H65M 0.9800 .
C657 H65N 0.9800 .
C658 H65O 0.9800 .
C658 H65P 0.9800 .
C658 H65Q 0.9800 .
C659 H65R 0.9800 .
C659 H65S 0.9800 .
C659 H65T 0.9800 .
C661 N662 1.305(11) .
C661 N663 1.343(12) .
C661 N661 1.381(11) .
N661 C664 1.429(11) .
N661 H661 0.8800 .
O661 C664 1.244(10) .
C662 N665 1.344(12) .
C662 C663 1.367(12) .
C662 N663 1.380(12) .
N662 H66A 0.8800 .
N662 H66B 0.8800 .
O662 C672 1.421(13) .
O662 C666 1.437(13) .
C663 N664 1.398(12) .
C663 C664 1.416(13) .
O663 C667 1.431(14) .
O663 C66I 1.45(2) .
O663 C669 1.72(3) .
N664 C665 1.341(13) .
O664 C668 1.375(12) .
O664 C66I 1.40(2) .
O664 C669 1.78(3) .
C665 N665 1.342(13) .
C665 H665 0.9500 .
N665 C666 1.451(13) .
O665 C673 1.419(13) .
O665 Si30 1.618(8) .
C666 C667 1.473(17) .
C666 H666 1.0000 .
C667 C668 1.537(15) .
C667 H667 1.0000 .
C668 C672 1.521(16) .
C668 H668 1.0000 .
C669 C671 1.13(3) .
C669 C670 1.66(3) .
C670 H67A 0.9800 .
C670 H67B 0.9800 .
C670 H67C 0.9800 .
C671 H67D 0.9800 .
C671 H67E 0.9800 .
C671 H67F 0.9800 .
C66I C66K 1.66(3) .
C66K H66C 0.9800 .
C66K H66D 0.9800 .
C66K H66E 0.9800 .
C672 C673 1.512(16) .
C672 H672 1.0000 .
C673 H67J 0.9900 .
C673 H67K 0.9900 .
Si30 C676 1.72(2) .
Si30 C674 1.797(16) .
Si30 C675 1.927(17) .
C674 H67L 0.9800 .
C674 H67M 0.9800 .
C674 H67N 0.9800 .
C675 H67O 0.9800 .
C675 H67P 0.9800 .
C675 H67Q 0.9800 .
C676 C679 1.58(2) .
C676 C677 1.58(2) .
C676 C678 1.59(2) .
C677 H67R 0.9800 .
C677 H67S 0.9800 .
C677 H67T 0.9800 .
C678 H67U 0.9800 .
C678 H67V 0.9800 .
C678 H67W 0.9800 .
C679 H67$ 0.9800 .
C679 H67 0.9800 .
C679 H677 0.9800 .
C681 N682 1.253(13) .
C681 N683 1.314(14) .
C681 N681 1.364(13) .
N681 C684 1.348(13) .
N681 H681 0.8800 .
O681 C684 1.281(11) .
C682 N683 1.322(14) .
C682 N685 1.377(15) .
C682 C683 1.395(14) .
N682 H68A 0.8800 .
N682 H68B 0.8800 .
O682 C692 1.28(2) .
O682 C686 1.499(19) .
C683 C684 1.396(14) .
C683 N684 1.401(14) .
O683 C687 1.385(16) .
O683 C689 1.56(2) .
N684 C685 1.282(13) .
O684 C689 1.41(2) .
O684 C688 1.491(17) .
C685 N685 1.362(16) .
C685 H685 0.9500 .
N685 C686 1.583(16) .
O685 C693 1.08(2) .
O685 Si31 1.718(15) .
C686 C687 1.47(2) .
C686 H686 1.0000 .
C687 C688 1.55(2) .
C687 H687 1.0000 .
C688 C692 1.51(2) .
C688 H688 1.0000 .
C689 C690 1.37(3) .
C689 C691 1.79(3) .
C690 H69A 0.9800 .
C690 H69B 0.9800 .
C690 H69C 0.9800 .
C691 H69D 0.9800 .
C691 H69E 0.9800 .
C691 H69F 0.9800 .
C692 C693 1.543(17) .
C692 H692 1.0000 .
C693 H69G 0.9900 .
C693 H69H 0.9900 .
Si31 C696 1.81(3) .
Si31 C695 1.85(2) .
Si31 C694 1.91(2) .
C694 H69G 0.9800 .
C694 H69H 0.9800 .
C694 H69I 0.9800 .
C695 H69J 0.9800 .
C695 H69K 0.9800 .
C695 H69L 0.9800 .
C696 C698 1.54(2) .
C696 C699 1.57(3) .
C696 C697 1.58(3) .
C697 H69M 0.9800 .
C697 H69N 0.9800 .
C697 H69O 0.9800 .
C698 H69P 0.9800 .
C698 H69Q 0.9800 .
C698 H69R 0.9800 .
C699 H69S 0.9800 .
C699 H69T 0.9800 .
C699 H69U 0.9800 .
C701 N703 1.288(14) .
C701 N702 1.309(15) .
C701 N701 1.347(12) .
N701 C704 1.410(13) .
N701 H701 0.8800 .
O701 C704 1.215(11) .
C702 N705 1.333(15) .
C702 C703 1.347(16) .
C702 N703 1.370(16) .
N702 H70D 0.8800 .
N702 H70E 0.8800 .
O702 C712 1.432(17) .
O702 C706 1.454(13) .
C703 C704 1.395(14) .
C703 N704 1.436(16) .
O703 C709 1.411(15) .
O703 C707 1.412(14) .
N704 C705 1.273(15) .
O704 C708 1.338(17) .
O704 C709 1.383(19) .
C705 N705 1.399(19) .
C705 H705 0.9500 .
N705 C706 1.536(17) .
C706 C707 1.567(9) .
C706 H706 1.0000 .
C707 C708 1.489(9) .
C707 H707 1.0000 .
C708 C712 1.537(10) .
C708 H708 1.0000 .
C709 C710 1.52(2) .
C709 C711 1.53(2) .
C710 H71D 0.9800 .
C710 H71E 0.9800 .
C710 H71F 0.9800 .
C711 H71G 0.9800 .
C711 H71H 0.9800 .
C711 H71I 0.9800 .
O705 C713 1.373(16) .
O705 Si32 1.673(12) .
Si32 C716 1.796(18) .
Si32 C714 1.827(18) .
Si32 C715 1.880(18) .
C712 C713 1.532(9) .
C712 H712 1.0000 .
C713 H71J 0.9900 .
C713 H71K 0.9900 .
C714 H71L 0.9800 .
C714 H71M 0.9800 .
C714 H71N 0.9800 .
C715 H71O 0.9800 .
C715 H71P 0.9800 .
C715 H71Q 0.9800 .
C716 C718 1.54(2) .
C716 C719 1.56(2) .
C716 C717 1.60(2) .
C717 H71R 0.9800 .
C717 H71S 0.9800 .
C717 H71T 0.9800 .
C718 H71U 0.9800 .
C718 H71V 0.9800 .
C718 H71W 0.9800 .
C719 H71$ 0.9800 .
C719 H71 0.9800 .
C719 H717 0.9800 .
N731 O732 1.188(15) .
N731 O731 1.280(18) .
N731 C731 1.487(18) .
O733 C732 1.320(13) .
N734 O735 1.235(18) .
N734 O734 1.337(19) .
N734 C734 1.457(17) .
C731 C732 1.369(17) .
C731 C736 1.52(2) .
C732 C733 1.365(17) .
C733 C734 1.380(17) .
C733 H733 0.9500 .
C734 C735 1.397(19) .
C735 C736 1.24(2) .
C735 H735 0.9500 .
C736 H736 0.9500 .
N741 O742 1.176(15) .
N741 O741 1.364(16) .
N741 C741 1.364(14) .
O743 C742 1.389(11) .
N744 O744 1.219(11) .
N744 O745 1.253(13) .
N744 C744 1.397(10) .
C741 C742 1.3900 .
C741 C746 1.3900 .
C742 C743 1.3900 .
C743 C744 1.3900 .
C743 H743 0.9500 .
C744 C745 1.3900 .
C745 C746 1.3900 .
C745 H745 0.9500 .
C746 H746 0.9500 .
N751 O752 1.236(15) .
N751 O751 1.294(17) .
N751 C751 1.388(17) .
O753 C752 1.340(15) .
N754 O754 1.188(16) .
N754 O755 1.236(17) .
N754 C754 1.374(18) .
C751 C756 1.382(18) .
C751 C752 1.450(18) .
C752 C753 1.383(17) .
C753 C754 1.413(18) .
C753 H753 0.9500 .
C754 C755 1.445(19) .
C755 C756 1.359(19) .
C755 H755 0.9500 .
C756 H756 0.9500 .
N761 O762 1.167(15) .
N761 C761 1.325(12) .
N761 O761 1.382(16) .
O763 C762 1.357(12) .
N764 O764 1.210(14) .
N764 O765 1.310(16) .
N764 C764 1.402(14) .
C761 C762 1.3900 .
C761 C766 1.3900 .
C762 C763 1.3900 .
C763 C764 1.3900 .
C763 H763 0.9500 .
C764 C765 1.3900 .
C765 C766 1.3900 .
C765 H765 0.9500 .
C766 H766 0.9500 .
N76K O76L 1.180(17) .
N76K C76K 1.348(15) .
N76K O76K 1.370(18) .
O76M C76L 1.355(13) .
N76N O76N 1.199(14) .
N76N O76O 1.293(18) .
N76N C76N 1.428(13) .
C76K C76L 1.3900 .
C76K C76P 1.3900 .
C76L C76M 1.3900 .
C76M C76N 1.3900 .
C76M H76M 0.9500 .
C76N C76O 1.3900 .
C76O C76P 1.3900 .
C76O H76O 0.9500 .
C76P H76P 0.9500 .
N77K O77L 1.184(15) .
N77K C77K 1.333(14) .
N77K O77K 1.371(17) .
O77M C77L 1.327(15) .
N77N O77N 1.214(17) .
N77N O77O 1.289(18) .
N77N C77N 1.411(15) .
C77K C77L 1.3900 .
C77K C77P 1.3900 .
C77L C77M 1.3900 .
C77M C77N 1.3900 .
C77M H77M 0.9500 .
C77N C77O 1.3900 .
C77O C77P 1.3900 .
C77O H77O 0.9500 .
C77P H77P 0.9500 .
N77U O77V 1.184(17) .
N77U C77U 1.362(16) .
N77U O77U 1.370(18) .
O77W C77V 1.367(16) .
N77X O77X 1.227(17) .
N77X O77Y 1.279(19) .
N77X C77X 1.426(15) .
O77Y O923 1.79(10) 4_456
C77U C77V 1.3900 .
C77U C77Z 1.3900 .
C77V C77W 1.3900 .
C77W C77X 1.3900 .
C77W H77W 0.9500 .
C77X C77Y 1.3900 .
C77Y C77Z 1.3900 .
C77Y H77Y 0.9500 .
C77Z H77Z 0.9500 .
N781 O782 1.184(16) .
N781 C781 1.336(15) .
N781 O781 1.388(17) .
O783 C782 1.338(14) .
N784 O784 1.206(14) .
N784 O785 1.290(16) .
N784 C784 1.425(14) .
C781 C786 1.402(13) .
C781 C782 1.407(13) .
C782 C783 1.385(13) .
C783 C784 1.414(13) .
C783 H783 0.9500 .
C784 C785 1.394(13) .
C785 C786 1.386(13) .
C785 H785 0.9500 .
C786 H786 0.9500 .
N78K O78L 1.179(16) .
N78K C78K 1.349(16) .
N78K O78K 1.386(18) .
O78M C78L 1.354(14) .
N78N O78N 1.233(16) .
N78N O78O 1.285(18) .
N78N C78N 1.413(15) .
C78K C78L 1.405(13) .
C78K C78P 1.415(14) .
C78L C78M 1.400(13) .
C78M C78N 1.399(13) .
C78M H78M 0.9500 .
C78N C78O 1.393(14) .
C78O C78P 1.392(15) .
C78O H78O 0.9500 .
C78P H78P 0.9500 .
N791 O792 1.161(15) .
N791 C791 1.334(13) .
N791 O791 1.390(17) .
O793 C792 1.362(12) .
N794 O794 1.231(14) .
N794 O795 1.280(17) .
N794 C794 1.408(14) .
C791 C792 1.3900 .
C791 C796 1.3900 .
C792 C793 1.3900 .
C793 C794 1.3900 .
C793 H793 0.9500 .
C794 C795 1.3900 .
C795 C796 1.3900 .
C795 H795 0.9500 .
C796 H796 0.9500 .
N79A O79B 1.185(17) .
N79A C79A 1.330(15) .
N79A O79A 1.386(18) .
O79C C79B 1.374(14) .
N79D O79D 1.227(16) .
N79D C79D 1.420(14) .
C79A C79B 1.3900 .
C79A C79F 1.3900 .
C79B C79C 1.3900 .
C79C C79D 1.3900 .
C79C H79G 0.9500 .
C79D C79E 1.3900 .
C79E C79F 1.3900 .
C79E H79H 0.9500 .
C79F H79I 0.9500 .
N801 C801 1.12(4) .
C801 C802 1.22(5) .
C802 H80A 0.9800 .
C802 H80B 0.9800 .
C802 H80C 0.9800 .
C803 C804 1.60(3) .
C804 H80D 0.9800 .
C804 H80E 0.9800 .
C804 H80F 0.9800 .
N811 C811 1.160(18) .
C811 C812 1.45(2) .
C812 H81A 0.9800 .
C812 H81B 0.9800 .
C812 H81C 0.9800 .
N813 C813 1.25(4) .
C813 C814 1.56(4) .
C814 H81D 0.9800 .
C814 H81E 0.9800 .
C814 H81F 0.9800 .
N820 C820 1.14(3) .
C820 C821 1.51(4) .
C821 H82C 0.9800 .
C821 H82D 0.9800 .
C821 H82E 0.9800 .
N822 C822 1.41(4) .
C822 C823 1.34(4) .
C823 H82F 0.9800 .
C823 H82G 0.9800 .
C823 H82H 0.9800 .
N824 C824 1.31(2) .
C824 C825 1.46(2) .
C825 H82I 0.9800 .
C825 H82J 0.9800 .
C825 H82K 0.9800 .
C826 C827 1.03(8) .
C827 H82I 0.9800 .
C827 H82J 0.9800 .
C827 H82K 0.9800 .
N828 C828 1.05(4) .
C828 C829 1.51(5) .
C829 H82L 0.9800 .
C829 H82M 0.9800 .
C829 H82N 0.9800 .
N830 C830 1.132(17) .
C830 C831 1.539(19) .
C831 H83A 0.9800 .
C831 H83B 0.9800 .
C831 H83C 0.9800 .
N832 C832 1.11(3) .
C832 C833 1.34(4) .
C833 H83D 0.9800 .
C833 H83E 0.9800 .
C833 H83F 0.9800 .
N834 C834 1.06(3) .
C834 C835 1.51(4) .
C835 H83D 0.9800 .
C835 H83E 0.9800 .
C835 H83F 0.9800 .
N836 C836 1.04(3) .
C836 C837 1.49(4) .
C837 H83G 0.9800 .
C837 H83H 0.9800 .
C837 H83I 0.9800 .
N838 C838 1.06(4) .
C838 C839 1.16(4) .
C839 H83J 0.9800 .
C839 H83K 0.9800 .
C839 H83L 0.9800 .
N840 C840 1.25(4) .
C840 C841 1.39(4) .
C841 H84A 0.9800 .
C841 H84B 0.9800 .
C841 H84C 0.9800 .
N842 C842 1.229(16) .
C842 C843 1.349(17) .
C843 H84D 0.9800 .
C843 H84E 0.9800 .
C843 H84F 0.9800 .
N844 C844 1.295(19) .
C844 C845 1.39(3) .
C845 H84G 0.9800 .
C845 H84H 0.9800 .
C845 H84I 0.9800 .
N846 C846 1.214(17) .
C846 C847 1.33(2) .
C847 H84J 0.9800 .
C847 H84K 0.9800 .
C847 H84L 0.9800 .
C848 Cl85 1.65(4) .
C848 Cl84 1.70(4) .
C848 Cl86 1.72(4) .
C848 H848 1.0000 .
Cl85 O887 1.03(4) .
N850 C850 1.191(19) .
C850 C851 1.47(3) .
C851 H85A 0.9800 .
C851 H85B 0.9800 .
C851 H85C 0.9800 .
N856 C856 1.44(5) .
C856 C857 1.23(4) .
C857 H85D 0.9800 .
C857 H85E 0.9800 .
C857 H85F 0.9800 .
O854 O855 1.32(8) .
O855 O856 1.73(8) .
N862 C862 0.73(6) .
C862 C863 1.41(6) .
C863 H86A 0.9800 .
C863 H86B 0.9800 .
C863 H86C 0.9800 .
N864 C864 1.80(12) .
C864 C865 1.19(9) .
C865 H86D 0.9800 .
C865 H86E 0.9800 .
C865 H86F 0.9800 .
N868 C868 1.193(18) .
C868 C869 1.38(3) .
C869 H86D 0.9800 .
C869 H86E 0.9800 .
C869 H86F 0.9800 .
N870 C870 1.212(19) .
C870 C871 1.34(3) .
C871 H87A 0.9800 .
C871 H87B 0.9800 .
C871 H87C 0.9800 .
N872 C872 1.237(19) .
C872 C873 1.49(4) .
C873 H87D 0.9800 .
C873 H87E 0.9800 .
C873 H87F 0.9800 .
N874 C874 1.220(19) .
C874 C875 1.46(3) .
C875 H87G 0.9800 .
C875 H87H 0.9800 .
C875 H87I 0.9800 .
N876 C876 1.21(2) .
C876 C877 1.40(4) .
C877 H87J 0.9800 .
C877 H87K 0.9800 .
C877 H87L 0.9800 .
O876 O895 1.59(10) .
N878 C878 1.22(2) .
C878 C879 1.40(4) .
C879 H87D 0.9800 .
C879 H87E 0.9800 .
C879 H87F 0.9800 .
N880 C880 1.21(2) .
C880 C881 1.44(3) .
C881 H88A 0.9800 .
C881 H88B 0.9800 .
C881 H88C 0.9800 .
N882 C882 1.202(19) .
C882 C883 1.45(3) .
C883 H88D 0.9800 .
C883 H88E 0.9800 .
C883 H88F 0.9800 .
C885 H88G 0.9800 .
C885 H88H 0.9800 .
C885 H88I 0.9800 .
N886 C886 1.23(2) .
C886 C887 1.48(2) .
C887 H88J 0.9800 .
C887 H88K 0.9800 .
C887 H88L 0.9800 .
N866 C866 1.43(7) 3_757
C866 C867 1.41(9) .
C866 N866 1.43(7) 3_747
C867 H86G 0.9800 .
C867 H86H 0.9800 .
C867 H86I 0.9800 .
N903 C903 1.62(9) .
C903 C904 1.20(9) .
C904 H90D 0.9800 .
C904 H90E 0.9800 .
C904 H90F 0.9800 .
C906 H90G 0.9800 .
C906 H90H 0.9800 .
C906 H90I 0.9800 .
N908 C908 1.26(4) .
C908 C909 1.37(4) .
C909 H90J 0.9800 .
C909 H90K 0.9800 .
C909 H90L 0.9800 .
O912 O913 1.72(9) .
O914 O915 1.37(7) .
O923 O77Y 1.79(9) 4_556
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O61 0.88 2.04 2.887(9) 162.1 .
N2 H2A O753 0.88 1.98 2.819(10) 157.9 .
N2 H2B N64 0.88 2.04 2.895(11) 165.3 .
N21 H21 O1 0.88 2.07 2.907(9) 158.7 .
N22 H22B N4 0.88 2.03 2.901(11) 168.4 .
N22 H22A O79C 0.88 2.10 2.94(2) 160.0 .
N22 H22A O794 0.88 2.14 2.984(14) 159.7 .
N41 H41 O21 0.88 2.04 2.897(9) 164.1 .
N42 H42A O733 0.88 1.98 2.811(9) 157.2 .
N42 H42B N24 0.88 2.04 2.890(10) 163.1 .
N61 H61 O41 0.88 2.03 2.879(9) 161.6 .
N62 H62A O77M 0.88 2.24 2.82(3) 122.5 1_655
N62 H62A O77V 0.88 2.12 2.90(2) 148.6 1_655
N62 H62A O77W 0.88 2.32 2.98(4) 132.0 1_655
N62 H62A N77U 0.88 2.72 3.59(3) 168.5 1_655
N62 H62B N44 0.88 2.04 2.914(12) 173.7 .
N81 H81 O141 0.88 2.02 2.865(9) 160.7 .
N82 H82A O5 0.88 2.37 3.114(7) 143.2 .
N82 H82B N144 0.88 2.01 2.879(10) 170.9 .
N101 H101 O81 0.88 2.01 2.850(9) 158.3 .
N102 H10D O25 0.88 2.46 3.220(8) 144.7 .
N102 H10E N84 0.88 2.06 2.924(11) 167.4 .
N121 H121 O101 0.88 2.03 2.875(9) 160.1 .
N122 H12A O45 0.88 2.42 3.158(8) 141.8 .
N122 H12B N104 0.88 2.02 2.889(11) 168.7 .
N141 H141 O121 0.88 2.02 2.879(9) 163.4 .
N142 H14D O65 0.88 2.26 3.032(7) 146.6 .
N142 H14E N124 0.88 2.02 2.886(13) 167.6 .
N161 H161 O181 0.88 2.02 2.874(9) 164.0 .
N162 H16A O793 0.88 1.98 2.817(15) 157.8 .
N162 H16A O79D 0.88 2.03 2.85(3) 155.2 .
N162 H16B N184 0.88 2.05 2.895(10) 161.9 .
N181 H181 O201 0.88 2.05 2.899(9) 161.1 .
N182 H18D O734 0.88 2.20 2.995(16) 150.9 .
N182 H18E N204 0.88 2.04 2.910(10) 168.9 .
N201 H201 O221 0.88 2.05 2.903(9) 162.2 .
N202 H20A O77M 0.88 1.80 2.49(2) 133.5 1_655
N202 H20A O77W 0.88 2.27 2.94(4) 133.8 1_655
N202 H20A O77L 0.88 2.04 2.848(16) 152.0 1_655
N202 H20B N224 0.88 2.12 2.984(11) 167.2 .
N221 H221 O161 0.88 2.02 2.876(9) 164.4 .
N222 H22C O754 0.88 2.25 3.090(15) 158.6 .
N222 H22D N164 0.88 2.03 2.881(11) 162.2 .
N241 H241 O261 0.88 2.01 2.850(9) 160.3 .
N242 H24A O185 0.88 2.36 3.182(7) 155.5 .
N242 H24B N264 0.88 2.09 2.963(11) 169.2 .
N261 H261 O281 0.88 2.00 2.850(9) 160.7 .
N262 H26A O205 0.88 2.23 3.045(7) 153.1 .
N262 H26B N284 0.88 2.03 2.904(11) 170.1 .
N281 H281 O301 0.88 2.04 2.870(10) 157.3 .
N282 H28A O225 0.88 2.15 2.989(8) 158.4 .
N282 H28B N304 0.88 2.05 2.911(12) 165.4 .
N301 H301 O241 0.88 2.02 2.869(10) 163.1 .
N302 H30D O165 0.88 2.18 2.952(8) 146.3 .
N302 H30E N244 0.88 2.07 2.924(11) 164.7 .
N401 H401 O461 0.88 2.02 2.862(11) 160.5 .
N402 H40A O545 0.88 2.29 3.083(8) 150.4 .
N402 H40B N464 0.88 1.98 2.852(13) 168.9 .
N421 H421 O401 0.88 2.00 2.853(10) 161.7 .
N422 H42C O485 0.88 2.23 3.060(8) 157.0 .
N422 H42D N404 0.88 2.02 2.876(12) 164.0 .
N441 H441 O421 0.88 2.02 2.876(9) 163.2 .
N442 H44A O505 0.88 2.27 3.087(7) 154.1 .
N442 H44B N424 0.88 2.07 2.933(11) 168.1 .
N461 H461 O441 0.88 2.05 2.897(9) 162.0 .
N462 H46A O525 0.88 2.39 3.152(9) 144.8 .
N462 H46B N444 0.88 2.01 2.874(12) 168.7 .
N481 H481 O541 0.88 2.02 2.875(9) 163.0 .
N482 H48A O78M 0.88 1.88 2.732(15) 162.4 1_556
N482 H48A O784 0.88 2.37 3.129(18) 144.5 1_556
N482 H48B N544 0.88 2.00 2.864(11) 167.6 .
N501 H501 O481 0.88 2.00 2.842(8) 160.8 .
N502 H50D O804 0.88 1.95 2.83(2) 174.5 1_655
N502 H50E N484 0.88 2.05 2.904(11) 162.6 .
N521 H521 O501 0.88 2.03 2.888(8) 163.1 .
N522 H52A O744 0.88 2.18 2.970(11) 148.7 1_655
N522 H52B N504 0.88 1.97 2.836(10) 166.5 .
N541 H541 O521 0.88 2.02 2.872(9) 162.6 .
N542 H54D O763 0.88 1.92 2.770(14) 162.7 2_765
N542 H54D O76N 0.88 2.47 3.292(19) 155.8 2_765
N542 H54E N524 0.88 2.05 2.907(10) 165.2 .
N561 H561 O581 0.88 2.03 2.884(9) 161.9 .
N562 H56A O845 0.88 2.39 3.25(3) 167.1 4_557
N562 H56B N584 0.88 2.02 2.891(11) 171.3 .
N581 H581 O601 0.88 1.99 2.844(9) 162.5 .
N582 H58D O743 0.88 1.99 2.827(13) 159.3 1_655
N582 H58E N604 0.88 2.08 2.946(11) 166.5 .
N601 H601 O621 0.88 2.04 2.898(10) 163.3 .
N602 H60A O76M 0.88 1.96 2.797(16) 159.1 2_765
N602 H60A O764 0.88 2.27 3.059(17) 149.6 2_765
N602 H60B N624 0.88 2.02 2.883(11) 167.7 .
N621 H621 O561 0.88 2.08 2.935(9) 162.9 .
N622 H62C O783 0.88 1.85 2.701(18) 162.7 1_556
N622 H62C O78N 0.88 2.29 3.06(2) 146.2 1_556
N622 H62D N564 0.88 2.02 2.884(12) 168.4 .
N641 H641 O661 0.88 2.06 2.892(9) 158.3 .
N642 H64A O565 0.88 2.32 3.124(9) 151.4 .
N642 H64B N664 0.88 2.01 2.882(11) 169.8 .
N661 H661 O681 0.88 2.00 2.845(10) 160.6 .
N662 H66A O585 0.88 2.47 3.193(7) 139.3 .
N662 H66B N684 0.88 2.04 2.912(13) 171.1 .
N681 H681 O701 0.88 2.07 2.912(11) 158.6 .
N682 H68A O605 0.88 2.45 3.240(10) 150.5 .
N682 H68B N704 0.88 2.04 2.901(17) 164.4 .
N701 H701 O641 0.88 2.06 2.903(11) 159.0 .
N702 H70D O625 0.88 2.45 3.200(11) 144.0 .
N702 H70E N644 0.88 2.12 2.987(16) 170.4 .
