#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:42:22 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178912 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/41/4114128.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_4114128
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            'C346 H555 Ba2 N97 O110 Si16'
_chemical_formula_weight         8557.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   25.3192(2)
_cell_length_b                   25.3192(2)
_cell_length_c                   64.0980(10)
_cell_measurement_reflns_used    9566
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.52
_cell_measurement_theta_min      2.25
_cell_volume                     35585.7(7)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       75
_diffrn_reflns_limit_l_min       -72
_diffrn_reflns_number            201188
_diffrn_reflns_theta_full        24.78
_diffrn_reflns_theta_max         24.78
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.287
_exptl_absorpt_correction_T_max  0.9353
_exptl_absorpt_correction_T_min  0.8759
_exptl_absorpt_correction_type   'empirical, SADABS'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_meas      0
_exptl_crystal_description       Block
_exptl_crystal_F_000             13578
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.972
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.013(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2497
_refine_ls_number_reflns         38958
_refine_ls_number_restraints     179
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0735
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1568P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1984
_refine_ls_wR_factor_ref         0.2134
_reflns_number_gt                31296
_reflns_number_total             38958
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja035267nsi20030321_055753.cif
_cod_data_source_block           719ff
_cod_original_cell_volume        35585.6(7)
_cod_database_code               4114128
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'
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 0.0000 0.527877(19) 0.1667 0.03638(13) Uani 1 2 d S . .
C1 C -0.1012(3) 0.4000(3) 0.09798(9) 0.0472(15) Uani 1 1 d . . .
N1 N -0.0819(2) 0.4141(2) 0.11845(7) 0.0435(11) Uani 1 1 d . . .
H1 H -0.0433 0.4314 0.1208 0.052 Uiso 1 1 calc R . .
O1 O -0.09734(18) 0.41964(18) 0.15319(6) 0.0463(10) Uani 1 1 d . . .
C2 C -0.1966(3) 0.3603(3) 0.10916(10) 0.0459(14) Uani 1 1 d . . .
N2 N -0.0579(3) 0.4152(3) 0.08371(8) 0.0633(15) Uani 1 1 d . . .
H2A H -0.0676 0.4063 0.0708 0.076 Uiso 1 1 calc R . .
H2B H -0.0202 0.4340 0.0874 0.076 Uiso 1 1 calc R . .
O2 O -0.3397(2) 0.2469(3) 0.09204(9) 0.0795(16) Uani 1 1 d . . .
C3 C -0.1819(3) 0.3725(3) 0.12973(9) 0.0452(14) Uani 1 1 d . . .
N3 N -0.1592(2) 0.3713(2) 0.09279(7) 0.0482(12) Uani 1 1 d . . .
O3 O -0.3166(3) 0.3266(3) 0.05473(8) 0.0850(18) Uani 1 1 d . . .
C4 C -0.1196(3) 0.4024(3) 0.13551(9) 0.0404(13) Uani 1 1 d . . .
N4 N -0.2330(2) 0.3552(2) 0.14196(8) 0.0455(12) Uani 1 1 d . . .
O4 O -0.3044(4) 0.2494(4) 0.04312(10) 0.117(3) Uani 1 1 d . . .
C5 C -0.2777(3) 0.3338(3) 0.12830(10) 0.0499(15) Uani 1 1 d . . .
H5 H -0.3182 0.3194 0.1320 0.060 Uiso 1 1 calc R . .
N5 N -0.2596(2) 0.3348(2) 0.10827(8) 0.0516(13) Uani 1 1 d . . .
O5 O -0.2537(4) 0.1691(3) 0.08416(13) 0.120(2) Uani 1 1 d D . .
C6 C -0.3047(3) 0.3092(3) 0.09112(11) 0.0612(18) Uani 1 1 d . . .
H6 H -0.3314 0.3268 0.0918 0.073 Uiso 1 1 calc R . .
C7 C -0.2735(4) 0.3228(4) 0.06936(11) 0.073(2) Uani 1 1 d . . .
H7 H -0.2324 0.3586 0.0691 0.087 Uiso 1 1 calc R . .
C8 C -0.2758(3) 0.2646(4) 0.06321(12) 0.072(2) Uani 1 1 d . . .
H8 H -0.2346 0.2704 0.0624 0.086 Uiso 1 1 calc R . .
C9 C -0.3136(5) 0.2975(6) 0.03659(14) 0.096(3) Uani 1 1 d . . .
C10 C -0.3702(6) 0.2752(7) 0.02479(18) 0.135(5) Uani 1 1 d . . .
H10A H -0.3683 0.2551 0.0124 0.203 Uiso 1 1 calc R . .
H10B H -0.3756 0.3089 0.0211 0.203 Uiso 1 1 calc R . .
H10C H -0.4040 0.2469 0.0332 0.203 Uiso 1 1 calc R . .
C11 C -0.2584(9) 0.3431(10) 0.02319(18) 0.179(8) Uani 1 1 d . . .
H11A H -0.2559 0.3229 0.0109 0.269 Uiso 1 1 calc R . .
H11B H -0.2215 0.3577 0.0311 0.269 Uiso 1 1 calc R . .
H11C H -0.2636 0.3768 0.0193 0.269 Uiso 1 1 calc R . .
C12 C -0.3125(4) 0.2191(4) 0.08022(16) 0.087(3) Uani 1 1 d . . .
H12 H -0.3446 0.1815 0.0738 0.104 Uiso 1 1 calc R . .
C13 C -0.2738(6) 0.2036(5) 0.09506(16) 0.109(4) Uani 1 1 d . . .
H13A H -0.2390 0.2409 0.1002 0.131 Uiso 1 1 calc R . .
H13B H -0.2982 0.1807 0.1070 0.131 Uiso 1 1 calc R . .
Si1 Si -0.2504(2) 0.1131(2) 0.09538(7) 0.1373(13) Uani 1 1 d D . .
C14 C -0.2380(11) 0.0759(11) 0.0723(3) 0.206(9) Uani 1 1 d D . .
H14A H -0.2718 0.0625 0.0629 0.308 Uiso 1 1 calc R . .
H14B H -0.2349 0.0414 0.0768 0.308 Uiso 1 1 calc R . .
H14C H -0.2011 0.1045 0.0653 0.308 Uiso 1 1 calc R . .
C15 C -0.3231(8) 0.0608(8) 0.1081(3) 0.171(6) Uiso 1 1 d D . .
H15A H -0.3554 0.0460 0.0980 0.257 Uiso 1 1 calc R . .
H15B H -0.3310 0.0821 0.1190 0.257 Uiso 1 1 calc R . .
H15C H -0.3210 0.0271 0.1140 0.257 Uiso 1 1 calc R . .
C16 C -0.1886(10) 0.1402(10) 0.1142(3) 0.219(10) Uani 1 1 d D . .
C17 C -0.1266(9) 0.1869(12) 0.1044(4) 0.307(15) Uiso 1 1 d D . .
H17A H -0.1190 0.1690 0.0924 0.461 Uiso 1 1 calc R . .
H17B H -0.0947 0.1977 0.1145 0.461 Uiso 1 1 calc R . .
H17C H -0.1278 0.2227 0.1003 0.461 Uiso 1 1 calc R . .
C18 C -0.2022(9) 0.1658(9) 0.1332(3) 0.196(7) Uiso 1 1 d D . .
H18A H -0.2099 0.1979 0.1292 0.294 Uiso 1 1 calc R . .
H18B H -0.1679 0.1818 0.1425 0.294 Uiso 1 1 calc R . .
H18C H -0.2375 0.1341 0.1401 0.294 Uiso 1 1 calc R . .
C19 C -0.1779(14) 0.0883(12) 0.1227(4) 0.338(18) Uiso 1 1 d D . .
H19A H -0.1734 0.0667 0.1112 0.507 Uiso 1 1 calc R . .
H19B H -0.2121 0.0607 0.1310 0.507 Uiso 1 1 calc R . .
H19C H -0.1416 0.1059 0.1311 0.507 Uiso 1 1 calc R . .
C21 C 0.2044(3) 0.5668(3) 0.13240(9) 0.0397(13) Uani 1 1 d . . .
N21 N 0.1453(2) 0.5371(2) 0.13909(7) 0.0387(10) Uani 1 1 d . . .
H21 H 0.1393 0.5349 0.1523 0.046 Uiso 1 1 calc R . .
O21 O 0.04195(17) 0.48542(18) 0.13444(6) 0.0425(9) Uani 1 1 d . . .
C22 C 0.1694(3) 0.5436(3) 0.09971(9) 0.0425(14) Uani 1 1 d . . .
N22 N 0.2480(2) 0.5911(2) 0.14654(8) 0.0480(12) Uani 1 1 d . . .
H22A H 0.2856 0.6095 0.1427 0.058 Uiso 1 1 calc R . .
H22B H 0.2388 0.5884 0.1596 0.058 Uiso 1 1 calc R . .
O22 O 0.2268(3) 0.5109(3) 0.05672(11) 0.111(2) Uani 1 1 d . . .
C23 C 0.1088(3) 0.5142(3) 0.10515(9) 0.0407(13) Uani 1 1 d . . .
N23 N 0.2195(2) 0.5715(2) 0.11239(7) 0.0446(11) Uani 1 1 d . . .
O23 O 0.3692(3) 0.5999(4) 0.06423(13) 0.114(2) Uani 1 1 d . . .
C24 C 0.0938(3) 0.5100(3) 0.12634(9) 0.0416(13) Uani 1 1 d . . .
N24 N 0.0719(2) 0.4923(2) 0.08762(8) 0.0478(12) Uani 1 1 d . . .
O24 O 0.3171(2) 0.6457(3) 0.05507(8) 0.0740(14) Uani 1 1 d . . .
C25 C 0.1097(3) 0.5092(3) 0.07211(10) 0.0541(16) Uani 1 1 d . . .
H25 H 0.0973 0.5001 0.0583 0.065 Uiso 1 1 calc R . .
N25 N 0.1706(2) 0.5425(2) 0.07812(8) 0.0499(13) Uani 1 1 d . . .
O25 O 0.2079(6) 0.4162(7) 0.0846(2) 0.218(6) Uani 1 1 d D . .
C26 C 0.2209(3) 0.5613(4) 0.06304(11) 0.068(2) Uani 1 1 d . . .
H26 H 0.2121 0.5785 0.0507 0.081 Uiso 1 1 calc R . .
C27 C 0.2839(3) 0.6079(3) 0.07141(11) 0.0581(17) Uani 1 1 d . . .
H27 H 0.2817 0.6305 0.0835 0.070 Uiso 1 1 calc R . .
C28 C 0.3163(4) 0.5730(5) 0.07624(14) 0.083(2) Uani 1 1 d . . .
H28 H 0.3258 0.5751 0.0911 0.099 Uiso 1 1 calc R . .
C29 C 0.3795(5) 0.6563(7) 0.05680(18) 0.110(4) Uani 1 1 d . . .
C30 C 0.4152(5) 0.7074(7) 0.0725(2) 0.131(4) Uani 1 1 d . . .
H30A H 0.4562 0.7147 0.0736 0.197 Uiso 1 1 calc R . .
H30B H 0.3958 0.6956 0.0859 0.197 Uiso 1 1 calc R . .
H30C H 0.4161 0.7439 0.0680 0.197 Uiso 1 1 calc R . .
C31 C 0.4049(5) 0.6677(7) 0.0346(2) 0.147(5) Uani 1 1 d . . .
H31A H 0.4463 0.6760 0.0349 0.221 Uiso 1 1 calc R . .
H31B H 0.4038 0.7020 0.0288 0.221 Uiso 1 1 calc R . .
H31C H 0.3807 0.6322 0.0262 0.221 Uiso 1 1 calc R . .
C32 C 0.2772(6) 0.5100(8) 0.0695(2) 0.126(4) Uani 1 1 d . . .
H32 H 0.3007 0.4979 0.0605 0.151 Uiso 1 1 calc R . .
C33 C 0.2518(8) 0.4648(8) 0.0892(3) 0.152(5) Uiso 1 1 d . . .
H33A H 0.2839 0.4581 0.0945 0.183 Uiso 1 1 calc R . .
H33B H 0.2406 0.4837 0.1001 0.183 Uiso 1 1 calc R . .
Si21 Si 0.1770(3) 0.3685(4) 0.10557(13) 0.225(3) Uani 1 1 d D . .
C34 C 0.1763(11) 0.4133(11) 0.1314(4) 0.229(9) Uiso 1 1 d D . .
H34A H 0.2173 0.4435 0.1350 0.343 Uiso 1 1 calc R . .
H34B H 0.1585 0.3849 0.1427 0.343 Uiso 1 1 calc R . .
H34C H 0.1527 0.4328 0.1289 0.343 Uiso 1 1 calc R . .
C35 C 0.2444(17) 0.3524(16) 0.1119(5) 0.343(18) Uiso 1 1 d D . .
H35A H 0.2815 0.3903 0.1141 0.514 Uiso 1 1 calc R . .
H35B H 0.2496 0.3310 0.1004 0.514 Uiso 1 1 calc R . .
H35C H 0.2348 0.3279 0.1243 0.514 Uiso 1 1 calc R . .
C36 C 0.1041(13) 0.3162(13) 0.0994(4) 0.319(16) Uiso 1 1 d D . .
C37 C 0.0828(15) 0.2633(13) 0.1174(5) 0.41(3) Uiso 1 1 d D . .
H37A H 0.1105 0.2478 0.1175 0.621 Uiso 1 1 calc R . .
H37B H 0.0424 0.2307 0.1143 0.621 Uiso 1 1 calc R . .
H37C H 0.0830 0.2804 0.1307 0.621 Uiso 1 1 calc R . .
C38 C 0.0588(9) 0.3409(10) 0.1002(3) 0.231(10) Uiso 1 1 d D . .
H38A H 0.0700 0.3720 0.0898 0.346 Uiso 1 1 calc R . .
H38B H 0.0602 0.3577 0.1137 0.346 Uiso 1 1 calc R . .
H38C H 0.0182 0.3081 0.0975 0.346 Uiso 1 1 calc R . .
C39 C 0.0999(10) 0.2844(10) 0.0773(3) 0.237(10) Uiso 1 1 d D . .
H39A H 0.1268 0.2679 0.0773 0.356 Uiso 1 1 calc R . .
H39B H 0.1117 0.3142 0.0664 0.356 Uiso 1 1 calc R . .
H39C H 0.0588 0.2522 0.0750 0.356 Uiso 1 1 calc R . .
C41 C 0.0197(3) 0.5956(3) 0.08760(8) 0.0385(13) Uani 1 1 d . . .
N41 N 0.0055(2) 0.5887(2) 0.10855(7) 0.0387(10) Uani 1 1 d . . .
H41 H 0.0354 0.6045 0.1173 0.046 Uiso 1 1 calc R . .
O41 O -0.05986(17) 0.55356(17) 0.13621(5) 0.0400(8) Uani 1 1 d . . .
C42 C -0.0790(2) 0.5430(3) 0.08059(9) 0.0415(13) Uani 1 1 d . . .
N42 N 0.0776(2) 0.6265(2) 0.08220(7) 0.0468(12) Uani 1 1 d . . .
H42A H 0.0877 0.6311 0.0692 0.056 Uiso 1 1 calc R . .
H42B H 0.1054 0.6421 0.0916 0.056 Uiso 1 1 calc R . .
O42 O -0.1162(2) 0.4588(2) 0.04257(7) 0.0657(12) Uani 1 1 d . . .
C43 C -0.0979(2) 0.5353(3) 0.10117(8) 0.0383(13) Uani 1 1 d . . .
N43 N -0.0229(2) 0.5717(2) 0.07262(7) 0.0429(11) Uani 1 1 d . . .
O43 O -0.1389(3) 0.5596(3) 0.01805(9) 0.0906(18) Uani 1 1 d . . .
C44 C -0.0531(2) 0.5584(2) 0.11671(9) 0.0387(13) Uani 1 1 d . . .
N44 N -0.1607(2) 0.5025(2) 0.10263(7) 0.0455(12) Uani 1 1 d . . .
O44 O -0.0714(4) 0.5455(4) 0.00011(8) 0.119(3) Uani 1 1 d . . .
C45 C -0.1802(3) 0.4884(3) 0.08359(10) 0.0538(16) Uani 1 1 d . . .
H45 H -0.2211 0.4650 0.0800 0.065 Uiso 1 1 calc R . .
N45 N -0.1321(2) 0.5128(2) 0.06899(7) 0.0466(12) Uani 1 1 d . . .
O45 O -0.0315(3) 0.4175(3) 0.03965(8) 0.0847(18) Uani 1 1 d . . .
C46 C -0.1371(3) 0.5008(3) 0.04680(9) 0.0568(17) Uani 1 1 d . . .
H46 H -0.1802 0.4818 0.0428 0.068 Uiso 1 1 calc R . .
C47 C -0.1009(3) 0.5570(4) 0.03352(10) 0.0605(18) Uani 1 1 d . . .
H47 H -0.0796 0.5946 0.0417 0.073 Uiso 1 1 calc R . .
C48 C -0.0570(4) 0.5431(4) 0.02082(11) 0.073(2) Uani 1 1 d . . .
H48 H -0.0144 0.5735 0.0237 0.087 Uiso 1 1 calc R . .
C49 C -0.1060(5) 0.5745(5) -0.00105(11) 0.086(3) Uani 1 1 d . . .
C50 C -0.1551(7) 0.5451(6) -0.01885(18) 0.149(5) Uani 1 1 d . . .
H50A H -0.1799 0.5639 -0.0190 0.223 Uiso 1 1 calc R . .
H50B H -0.1804 0.5022 -0.0163 0.223 Uiso 1 1 calc R . .
H50C H -0.1350 0.5513 -0.0321 0.223 Uiso 1 1 calc R . .
C51 C -0.0689(5) 0.6411(5) -0.00329(16) 0.108(3) Uani 1 1 d . . .
H51A H -0.0952 0.6582 -0.0040 0.163 Uiso 1 1 calc R . .
H51B H -0.0452 0.6507 -0.0159 0.163 Uiso 1 1 calc R . .
H51C H -0.0421 0.6578 0.0085 0.163 Uiso 1 1 calc R . .
C52 C -0.0699(3) 0.4807(4) 0.02666(10) 0.0602(18) Uani 1 1 d . . .
H52 H -0.0863 0.4541 0.0144 0.072 Uiso 1 1 calc R . .
C53 C -0.0165(4) 0.4777(4) 0.03448(12) 0.070(2) Uani 1 1 d . . .
H53A H 0.0151 0.4935 0.0239 0.084 Uiso 1 1 calc R . .
H53B H -0.0004 0.5034 0.0467 0.084 Uiso 1 1 calc R . .
Si41 Si -0.01987(13) 0.36883(14) 0.02602(4) 0.0855(8) Uani 1 1 d . . .
C54 C 0.0515(6) 0.3746(8) 0.0342(2) 0.169(7) Uani 1 1 d . . .
H54A H 0.0844 0.4153 0.0318 0.253 Uiso 1 1 calc R . .
H54B H 0.0584 0.3463 0.0263 0.253 Uiso 1 1 calc R . .
H54C H 0.0494 0.3651 0.0488 0.253 Uiso 1 1 calc R . .
C55 C -0.0110(7) 0.3924(7) -0.00200(14) 0.134(5) Uani 1 1 d . . .
H55A H 0.0249 0.4316 -0.0036 0.201 Uiso 1 1 calc R . .
H55B H -0.0461 0.3947 -0.0064 0.201 Uiso 1 1 calc R . .
H55C H -0.0075 0.3629 -0.0104 0.201 Uiso 1 1 calc R . .
C56 C -0.0865(6) 0.2964(6) 0.02829(16) 0.112(4) Uani 1 1 d . . .
C57 C -0.0949(10) 0.2740(7) 0.0513(2) 0.190(8) Uani 1 1 d . . .
H57A H -0.0601 0.2711 0.0555 0.285 Uiso 1 1 calc R . .
H57B H -0.1310 0.2346 0.0523 0.285 Uiso 1 1 calc R . .
H57C H -0.0989 0.3024 0.0601 0.285 Uiso 1 1 calc R . .
C58 C -0.1434(7) 0.2991(9) 0.0233(3) 0.185(8) Uani 1 1 d . . .
H58A H -0.1419 0.3116 0.0091 0.278 Uiso 1 1 calc R . .
H58B H -0.1459 0.3279 0.0324 0.278 Uiso 1 1 calc R . .
H58C H -0.1786 0.2595 0.0253 0.278 Uiso 1 1 calc R . .
C59 C -0.0838(8) 0.2444(7) 0.0157(2) 0.150(5) Uani 1 1 d . . .
H59A H -0.0783 0.2547 0.0011 0.225 Uiso 1 1 calc R . .
H59B H -0.1212 0.2066 0.0176 0.225 Uiso 1 1 calc R . .
H59C H -0.0502 0.2403 0.0206 0.225 Uiso 1 1 calc R . .
C61 C 0.2243(3) 0.7107(3) 0.17338(8) 0.0409(13) Uani 1 1 d . . .
N61 N 0.16256(19) 0.6749(2) 0.16848(7) 0.0377(11) Uani 1 1 d . . .
H61 H 0.1372 0.6608 0.1787 0.045 Uiso 1 1 calc R . .
O61 O 0.08304(16) 0.62670(17) 0.14567(6) 0.0424(9) Uani 1 1 d . . .
C62 C 0.2450(2) 0.7192(2) 0.13962(8) 0.0375(12) Uani 1 1 d . . .
N62 N 0.2392(2) 0.7209(2) 0.19331(7) 0.0489(12) Uani 1 1 d . . .
H62A H 0.2768 0.7425 0.1969 0.059 Uiso 1 1 calc R . .
H62B H 0.2112 0.7059 0.2027 0.059 Uiso 1 1 calc R . .
O62 O 0.36488(19) 0.72446(19) 0.12660(7) 0.0508(10) Uani 1 1 d . . .
C63 C 0.1849(2) 0.6858(2) 0.13308(8) 0.0383(13) Uani 1 1 d . . .
N63 N 0.2672(2) 0.7337(2) 0.15904(7) 0.0427(11) Uani 1 1 d . . .
O63 O 0.4048(2) 0.8762(2) 0.12047(8) 0.0690(14) Uani 1 1 d . . .
C64 C 0.1390(3) 0.6602(2) 0.14848(8) 0.0375(12) Uani 1 1 d . . .
N64 N 0.1809(2) 0.6808(2) 0.11155(7) 0.0401(11) Uani 1 1 d . . .
O64 O 0.4786(2) 0.8549(2) 0.12793(10) 0.0802(16) Uani 1 1 d . . .
C65 C 0.2379(3) 0.7104(2) 0.10523(9) 0.0391(12) Uani 1 1 d . . .
H65 H 0.2495 0.7145 0.0913 0.047 Uiso 1 1 calc R . .
N65 N 0.2788(2) 0.7347(2) 0.12162(7) 0.0402(11) Uani 1 1 d . . .
O65 O 0.37973(18) 0.65911(19) 0.16064(7) 0.0514(10) Uani 1 1 d . . .
C66 C 0.3450(3) 0.7654(3) 0.12011(9) 0.0450(14) Uani 1 1 d . . .
H66 H 0.3564 0.7759 0.1055 0.054 Uiso 1 1 calc R . .
C67 C 0.3791(3) 0.8238(3) 0.13319(10) 0.0486(14) Uani 1 1 d . . .
H67 H 0.3528 0.8258 0.1440 0.058 Uiso 1 1 calc R . .
C68 C 0.4313(3) 0.8198(3) 0.14246(11) 0.0588(17) Uani 1 1 d . . .
H68 H 0.4412 0.8365 0.1566 0.071 Uiso 1 1 calc R . .
C69 C 0.4690(3) 0.9012(3) 0.11996(14) 0.074(2) Uani 1 1 d . . .
C70 C 0.4874(6) 0.9130(5) 0.0979(2) 0.142(5) Uani 1 1 d . . .
H70A H 0.4803 0.9444 0.0926 0.213 Uiso 1 1 calc R . .
H70B H 0.4639 0.8763 0.0900 0.213 Uiso 1 1 calc R . .
H70C H 0.5299 0.9258 0.0967 0.213 Uiso 1 1 calc R . .
C71 C 0.4981(4) 0.9571(4) 0.13341(17) 0.089(3) Uani 1 1 d . . .
H71A H 0.4906 0.9876 0.1276 0.134 Uiso 1 1 calc R . .
H71B H 0.5413 0.9726 0.1341 0.134 Uiso 1 1 calc R . .
H71C H 0.4812 0.9469 0.1472 0.134 Uiso 1 1 calc R . .
C72 C 0.4148(3) 0.7539(3) 0.14163(10) 0.0524(15) Uani 1 1 d . . .
H72 H 0.4500 0.7512 0.1366 0.063 Uiso 1 1 calc R . .
C73 C 0.3940(3) 0.7211(3) 0.16234(10) 0.0498(14) Uani 1 1 d . . .
H73A H 0.4260 0.7419 0.1726 0.060 Uiso 1 1 calc R . .
H73B H 0.3583 0.7224 0.1671 0.060 Uiso 1 1 calc R . .
Si61 Si 0.42932(8) 0.63749(9) 0.16699(3) 0.0541(4) Uani 1 1 d . . .
C74 C 0.5011(4) 0.6814(4) 0.15233(14) 0.075(2) Uani 1 1 d . . .
H74A H 0.4929 0.6754 0.1376 0.113 Uiso 1 1 calc R . .
H74B H 0.5290 0.6677 0.1561 0.113 Uiso 1 1 calc R . .
H74C H 0.5189 0.7239 0.1556 0.113 Uiso 1 1 calc R . .
C75 C 0.4470(4) 0.6513(4) 0.19494(12) 0.076(2) Uani 1 1 d . . .
H75A H 0.4661 0.6942 0.1977 0.114 Uiso 1 1 calc R . .
H75B H 0.4742 0.6368 0.1988 0.114 Uiso 1 1 calc R . .
H75C H 0.4100 0.6301 0.2029 0.114 Uiso 1 1 calc R . .
C76 C 0.3915(3) 0.5537(3) 0.16047(12) 0.0659(18) Uani 1 1 d . . .
C77 C 0.3807(5) 0.5451(4) 0.13716(17) 0.100(3) Uani 1 1 d . . .
H77A H 0.3560 0.5620 0.1328 0.150 Uiso 1 1 calc R . .
H77B H 0.3602 0.5024 0.1339 0.150 Uiso 1 1 calc R . .
H77C H 0.4191 0.5655 0.1300 0.150 Uiso 1 1 calc R . .
C78 C 0.3317(4) 0.5185(4) 0.17167(17) 0.091(3) Uani 1 1 d . . .
H78A H 0.3049 0.5331 0.1674 0.136 Uiso 1 1 calc R . .
H78B H 0.3384 0.5239 0.1864 0.136 Uiso 1 1 calc R . .
H78C H 0.3135 0.4760 0.1683 0.136 Uiso 1 1 calc R . .
C79 C 0.4330(5) 0.5296(5) 0.16748(17) 0.099(3) Uani 1 1 d . . .
H79A H 0.4717 0.5520 0.1606 0.148 Uiso 1 1 calc R . .
H79B H 0.4146 0.4872 0.1640 0.148 Uiso 1 1 calc R . .
H79C H 0.4389 0.5346 0.1823 0.148 Uiso 1 1 calc R . .
Ba2 Ba 0.0000 0.790556(18) 0.1667 0.03594(13) Uani 1 2 d S . .
O81 O -0.09236(17) 0.68634(17) 0.18286(5) 0.0408(9) Uani 1 1 d . . .
N81 N -0.0722(2) 0.6867(2) 0.21772(6) 0.0366(10) Uani 1 1 d . . .
H81 H -0.0338 0.7055 0.2149 0.044 Uiso 1 1 calc R . .
C81 C -0.0888(2) 0.6740(3) 0.23849(8) 0.0368(12) Uani 1 1 d . . .
O82 O -0.2725(2) 0.6456(2) 0.25790(6) 0.0508(10) Uani 1 1 d . . .
N82 N -0.0455(2) 0.6890(2) 0.25231(7) 0.0470(12) Uani 1 1 d . . .
H82A H -0.0546 0.6810 0.2653 0.056 Uiso 1 1 calc R . .
H82B H -0.0080 0.7068 0.2484 0.056 Uiso 1 1 calc R . .
C82 C -0.1853(2) 0.6327(2) 0.22848(9) 0.0381(13) Uani 1 1 d . . .
O83 O -0.3134(2) 0.4980(2) 0.26934(7) 0.0615(12) Uani 1 1 d . . .
N83 N -0.1462(2) 0.6466(2) 0.24464(7) 0.0414(11) Uani 1 1 d . . .
C83 C -0.1739(2) 0.6411(2) 0.20758(8) 0.0364(12) Uani 1 1 d . . .
O84 O -0.3067(4) 0.5527(3) 0.29828(10) 0.122(3) Uani 1 1 d . . .
N84 N -0.2273(2) 0.6179(2) 0.19591(7) 0.0401(11) Uani 1 1 d . . .
C84 C -0.1116(2) 0.6720(2) 0.20107(8) 0.0373(12) Uani 1 1 d . . .
N85 N -0.2485(2) 0.6032(2) 0.23018(7) 0.0388(11) Uani 1 1 d . . .
O85 O -0.2075(3) 0.7581(2) 0.27837(8) 0.0798(16) Uani 1 1 d D A .
C85 C -0.2703(3) 0.5959(3) 0.21027(9) 0.0394(12) Uani 1 1 d . . .
H85 H -0.3116 0.5771 0.2071 0.047 Uiso 1 1 calc R . .
C86 C -0.2821(3) 0.5900(3) 0.24905(9) 0.0449(13) Uani 1 1 d . . .
H86 H -0.3255 0.5647 0.2457 0.054 Uiso 1 1 calc R . .
C87 C -0.2658(3) 0.5566(3) 0.26578(9) 0.0453(14) Uani 1 1 d . . .
H87 H -0.2282 0.5566 0.2622 0.054 Uiso 1 1 calc R . .
C88 C -0.2578(4) 0.5933(3) 0.28583(11) 0.0651(19) Uani 1 1 d . . .
H88 H -0.2188 0.6047 0.2926 0.078 Uiso 1 1 calc R . .
C89 C -0.3234(5) 0.4933(4) 0.29116(13) 0.086(3) Uani 1 1 d . . .
C90 C -0.2864(9) 0.4709(5) 0.30105(18) 0.157(7) Uani 1 1 d . . .
H90A H -0.2929 0.4683 0.3159 0.235 Uiso 1 1 calc R . .
H90B H -0.2441 0.4984 0.2981 0.235 Uiso 1 1 calc R . .
H90C H -0.2978 0.4312 0.2957 0.235 Uiso 1 1 calc R . .
C91 C -0.3877(7) 0.4534(7) 0.2972(3) 0.156(5) Uiso 1 1 d . . .
H91A H -0.3909 0.4523 0.3122 0.235 Uiso 1 1 calc R . .
H91B H -0.4018 0.4129 0.2921 0.235 Uiso 1 1 calc R . .
H91C H -0.4121 0.4690 0.2915 0.235 Uiso 1 1 calc R . .
C92 C -0.2613(3) 0.6482(3) 0.28009(9) 0.0497(15) Uani 1 1 d . . .
H92 H -0.2956 0.6472 0.2875 0.060 Uiso 1 1 calc R . .
C93 C -0.2043(4) 0.7076(4) 0.28479(12) 0.075(2) Uani 1 1 d . . .
H93A H -0.1969 0.7104 0.2997 0.090 Uiso 1 1 calc R . .
H93B H -0.1700 0.7080 0.2779 0.090 Uiso 1 1 calc R . .
Si81 Si -0.2032(2) 0.81395(16) 0.29265(5) 0.1144(11) Uani 1 1 d D . .
C94 C -0.2133(12) 0.7980(11) 0.3195(3) 0.138(7) Uiso 0.60 1 d PD A 1
H94A H -0.1991 0.7704 0.3230 0.206 Uiso 0.60 1 calc PR A 1
H94B H -0.2559 0.7796 0.3229 0.206 Uiso 0.60 1 calc PR A 1
H94C H -0.1907 0.8351 0.3272 0.206 Uiso 0.60 1 calc PR A 1
C95 C -0.1199(10) 0.8790(10) 0.2899(4) 0.131(7) Uiso 0.60 1 d PD A 1
H95A H -0.0930 0.8661 0.2954 0.196 Uiso 0.60 1 calc PR A 1
H95B H -0.1145 0.9141 0.2975 0.196 Uiso 0.60 1 calc PR A 1
H95C H -0.1108 0.8894 0.2754 0.196 Uiso 0.60 1 calc PR A 1
C96 C -0.2328(11) 0.8560(11) 0.2804(3) 0.153(9) Uiso 0.60 1 d PD A 1
C97 C -0.3101(10) 0.8122(16) 0.2837(6) 0.36(3) Uiso 0.60 1 d PD A 1
H97A H -0.3195 0.8081 0.2983 0.541 Uiso 0.60 1 calc PR A 1
H97B H -0.3241 0.7726 0.2778 0.541 Uiso 0.60 1 calc PR A 1
H97C H -0.3300 0.8313 0.2769 0.541 Uiso 0.60 1 calc PR A 1
C98 C -0.2320(10) 0.8632(10) 0.2575(3) 0.120(6) Uiso 0.60 1 d PD A 1
H98A H -0.2499 0.8238 0.2510 0.180 Uiso 0.60 1 calc PR A 1
H98B H -0.1906 0.8877 0.2528 0.180 Uiso 0.60 1 calc PR A 1
H98C H -0.2548 0.8827 0.2538 0.180 Uiso 0.60 1 calc PR A 1
C99 C -0.2214(11) 0.9132(9) 0.2930(3) 0.139(7) Uiso 0.60 1 d PD A 1
H99A H -0.2164 0.9071 0.3075 0.209 Uiso 0.60 1 calc PR A 1
H99B H -0.2555 0.9195 0.2914 0.209 Uiso 0.60 1 calc PR A 1
H99C H -0.1851 0.9484 0.2880 0.209 Uiso 0.60 1 calc PR A 1
C94A C -0.1606(14) 0.8239(13) 0.3160(3) 0.122(9) Uiso 0.40 1 d PD A 2
H94D H -0.1255 0.8201 0.3128 0.183 Uiso 0.40 1 calc PR A 2
H94E H -0.1857 0.7934 0.3260 0.183 Uiso 0.40 1 calc PR A 2
H94F H -0.1475 0.8637 0.3217 0.183 Uiso 0.40 1 calc PR A 2
C95A C -0.1489(16) 0.8865(10) 0.2761(5) 0.155(13) Uiso 0.40 1 d PD A 2
H95D H -0.1083 0.8926 0.2763 0.232 Uiso 0.40 1 calc PR A 2
H95E H -0.1486 0.9216 0.2819 0.232 Uiso 0.40 1 calc PR A 2
H95F H -0.1632 0.8808 0.2620 0.232 Uiso 0.40 1 calc PR A 2
C96A C -0.2638(13) 0.8187(13) 0.2890(4) 0.142(12) Uiso 0.40 1 d PD A 2
C97A C -0.3284(11) 0.7586(13) 0.2927(6) 0.177(16) Uiso 0.40 1 d PD A 2
H97D H -0.3283 0.7413 0.3061 0.265 Uiso 0.40 1 calc PR A 2
H97E H -0.3357 0.7295 0.2819 0.265 Uiso 0.40 1 calc PR A 2
H97F H -0.3600 0.7691 0.2925 0.265 Uiso 0.40 1 calc PR A 2
C98A C -0.2680(14) 0.8727(12) 0.3009(4) 0.125(10) Uiso 0.40 1 d PD A 2
H98D H -0.2598 0.8718 0.3154 0.187 Uiso 0.40 1 calc PR A 2
H98E H -0.3081 0.8670 0.2991 0.187 Uiso 0.40 1 calc PR A 2
H98F H -0.2385 0.9113 0.2951 0.187 Uiso 0.40 1 calc PR A 2
C99A C -0.2703(17) 0.8331(18) 0.2643(4) 0.173(16) Uiso 0.40 1 d PD A 2
H99D H -0.2353 0.8710 0.2603 0.259 Uiso 0.40 1 calc PR A 2
H99E H -0.3065 0.8358 0.2626 0.259 Uiso 0.40 1 calc PR A 2
H99F H -0.2729 0.8008 0.2557 0.259 Uiso 0.40 1 calc PR A 2
O101 O 0.04822(16) 0.75621(17) 0.19852(6) 0.0398(8) Uani 1 1 d . . .
N101 N 0.1497(2) 0.8022(2) 0.19144(7) 0.0379(10) Uani 1 1 d . . .
H101 H 0.1416 0.8009 0.1783 0.045 Uiso 1 1 calc R . .
C101 C 0.2114(2) 0.8293(2) 0.19745(8) 0.0383(13) Uani 1 1 d . . .
O102 O 0.26268(19) 0.9002(2) 0.26366(7) 0.0655(13) Uani 1 1 d . . .
N102 N 0.2522(2) 0.8496(2) 0.18187(7) 0.0461(12) Uani 1 1 d . . .
H10D H 0.2905 0.8661 0.1846 0.055 Uiso 1 1 calc R . .
H10E H 0.2401 0.8460 0.1691 0.055 Uiso 1 1 calc R . .
C102 C 0.1820(3) 0.8086(3) 0.23017(9) 0.0434(14) Uani 1 1 d . . .
O103 O 0.2947(2) 0.7814(3) 0.27134(8) 0.0786(16) Uani 1 1 d . . .
N103 N 0.2290(2) 0.8343(2) 0.21709(7) 0.0418(11) Uani 1 1 d . . .
C103 C 0.1200(3) 0.7802(2) 0.22619(8) 0.0382(12) Uani 1 1 d . . .
O104 O 0.3589(2) 0.8758(3) 0.28480(8) 0.0825(17) Uani 1 1 d . . .
N104 N 0.0859(2) 0.7602(2) 0.24438(7) 0.0385(10) Uani 1 1 d . . .
C104 C 0.1014(2) 0.7777(2) 0.20527(8) 0.0346(12) Uani 1 1 d . . .
O105 O 0.3309(3) 1.0153(3) 0.24279(9) 0.0832(16) Uani 1 1 d D . .
N105 N 0.1855(2) 0.8067(2) 0.25201(7) 0.0462(12) Uani 1 1 d . . .
C105 C 0.1274(3) 0.7769(3) 0.25897(9) 0.0445(13) Uani 1 1 d . . .
H105 H 0.1176 0.7689 0.2730 0.053 Uiso 1 1 calc R . .
C106 C 0.2403(3) 0.8371(3) 0.26479(10) 0.0536(16) Uani 1 1 d . . .
H106 H 0.2289 0.8241 0.2793 0.064 Uiso 1 1 calc R . .
C107 C 0.2921(3) 0.8250(3) 0.25867(10) 0.0607(19) Uani 1 1 d . . .
H107 H 0.2906 0.8149 0.2438 0.073 Uiso 1 1 calc R . .
C108 C 0.3480(3) 0.8860(4) 0.26380(13) 0.072(2) Uani 1 1 d . . .
H108 H 0.3825 0.8951 0.2547 0.087 Uiso 1 1 calc R . .
C109 C 0.3441(4) 0.8111(5) 0.28608(12) 0.080(2) Uani 1 1 d . . .
C110 C 0.3175(5) 0.7879(6) 0.30801(14) 0.113(4) Uani 1 1 d . . .
H11D H 0.2839 0.7947 0.3104 0.169 Uiso 1 1 calc R . .
H11E H 0.3485 0.8095 0.3183 0.169 Uiso 1 1 calc R . .
H11F H 0.3035 0.7451 0.3090 0.169 Uiso 1 1 calc R . .
C111 C 0.3958(4) 0.8032(5) 0.28050(14) 0.094(3) Uani 1 1 d . . .
H11G H 0.4275 0.8231 0.2907 0.142 Uiso 1 1 calc R . .
H11H H 0.4109 0.8209 0.2670 0.142 Uiso 1 1 calc R . .
H11I H 0.3828 0.7605 0.2801 0.142 Uiso 1 1 calc R . .
C112 C 0.3292(3) 0.9337(4) 0.26226(11) 0.064(2) Uani 1 1 d . . .
H112 H 0.3462 0.9619 0.2741 0.077 Uiso 1 1 calc R . .
C113 C 0.3468(4) 0.9683(5) 0.24265(15) 0.087(3) Uani 1 1 d . . .
H11J H 0.3904 0.9865 0.2406 0.105 Uiso 1 1 calc R . .
H11K H 0.3264 0.9408 0.2311 0.105 Uiso 1 1 calc R . .
Si10 Si 0.38077(17) 1.08541(15) 0.24923(7) 0.1276(12) Uani 1 1 d D . .
C114 C 0.4569(6) 1.1127(6) 0.2386(2) 0.146(6) Uani 1 1 d D . .
H11L H 0.4732 1.0884 0.2440 0.219 Uiso 1 1 calc R . .
H11M H 0.4830 1.1545 0.2426 0.219 Uiso 1 1 calc R . .
H11N H 0.4547 1.1096 0.2237 0.219 Uiso 1 1 calc R . .
C115 C 0.3871(8) 1.0922(7) 0.27932(18) 0.155(6) Uani 1 1 d D . .
H11O H 0.4039 1.0682 0.2845 0.232 Uiso 1 1 calc R . .
H11P H 0.3474 1.0778 0.2852 0.232 Uiso 1 1 calc R . .
H11Q H 0.4133 1.1341 0.2831 0.232 Uiso 1 1 calc R . .
C116 C 0.3509(9) 1.1242(9) 0.2385(3) 0.197(7) Uiso 1 1 d D . .
C117 C 0.3435(6) 1.1180(6) 0.21467(19) 0.137(5) Uani 1 1 d D . .
H11R H 0.3812 1.1254 0.2085 0.206 Uiso 1 1 calc R . .
H11S H 0.3332 1.1473 0.2095 0.206 Uiso 1 1 calc R . .
H11T H 0.3117 1.0776 0.2112 0.206 Uiso 1 1 calc R . .
C118 C 0.2886(6) 1.1134(6) 0.2502(2) 0.158(6) Uani 1 1 d D . .
H11U H 0.2952 1.1176 0.2650 0.236 Uiso 1 1 calc R . .
H11V H 0.2557 1.0732 0.2471 0.236 Uiso 1 1 calc R . .
H11W H 0.2784 1.1431 0.2454 0.236 Uiso 1 1 calc R . .
C119 C 0.3925(9) 1.1997(7) 0.2433(3) 0.212(8) Uiso 1 1 d D . .
H11$ H 0.4330 1.2153 0.2380 0.317 Uiso 1 1 calc R . .
H11 H 0.3942 1.2067 0.2581 0.317 Uiso 1 1 calc R . .
H11P H 0.3738 1.2202 0.2366 0.317 Uiso 1 1 calc R . .
O121 O -0.00193(18) 0.85124(19) 0.20168(6) 0.0448(9) Uani 1 1 d . . .
N121 N 0.0980(2) 0.9036(2) 0.21195(7) 0.0405(11) Uani 1 1 d . . .
H121 H 0.1088 0.9118 0.1991 0.049 Uiso 1 1 calc R . .
C121 C 0.1437(3) 0.9241(3) 0.22700(9) 0.0479(15) Uani 1 1 d . . .
O122 O 0.0817(4) 0.9271(4) 0.30282(14) 0.138(3) Uiso 1 1 d D . .
N122 N 0.2009(2) 0.9546(2) 0.22021(8) 0.0529(13) Uani 1 1 d . . .
H12A H 0.2306 0.9690 0.2290 0.064 Uiso 1 1 calc R . .
H12B H 0.2082 0.9598 0.2070 0.064 Uiso 1 1 calc R . .
C122 C 0.0731(3) 0.8837(3) 0.25168(9) 0.0462(14) Uani 1 1 d . . .
O123 O 0.2316(4) 0.9521(4) 0.31085(15) 0.145(3) Uiso 1 1 d D . .
N123 N 0.1319(2) 0.9159(2) 0.24709(7) 0.0484(12) Uani 1 1 d . . .
C123 C 0.0243(3) 0.8617(3) 0.23798(9) 0.0435(14) Uani 1 1 d . . .
O124 O 0.1574(3) 0.8599(3) 0.30631(8) 0.0896(18) Uani 1 1 d D . .
N124 N -0.0311(2) 0.8295(2) 0.24826(7) 0.0498(12) Uani 1 1 d . . .
C124 C 0.0369(3) 0.8711(2) 0.21633(8) 0.0400(13) Uani 1 1 d . . .
N125 N 0.0470(2) 0.8636(2) 0.27093(7) 0.0496(12) Uani 1 1 d . . .
C125 C -0.0148(3) 0.8316(3) 0.26770(9) 0.0552(17) Uani 1 1 d . . .
H125 H -0.0427 0.8130 0.2785 0.066 Uiso 1 1 calc R . .
C126 C 0.0749(4) 0.8687(4) 0.29178(10) 0.069(2) Uani 1 1 d D . .
H126 H 0.0517 0.8319 0.3002 0.083 Uiso 1 1 calc R . .
C127 C 0.1416(4) 0.8887(3) 0.29085(12) 0.077(2) Uani 1 1 d D . .
H127 H 0.1488 0.8752 0.2774 0.093 Uiso 1 1 calc R . .
C128 C 0.1918(8) 0.9552(7) 0.2937(2) 0.148(6) Uani 1 1 d . . .
H128 H 0.2134 0.9762 0.2809 0.177 Uiso 1 1 calc R . .
C129 C 0.1975(4) 0.9008(4) 0.32079(10) 0.084(3) Uani 1 1 d D . .
C130 C 0.2469(7) 0.8793(8) 0.3242(3) 0.194(7) Uiso 1 1 d D . .
H13C H 0.2281 0.8408 0.3314 0.291 Uiso 1 1 calc R . .
H13D H 0.2802 0.9092 0.3324 0.291 Uiso 1 1 calc R . .
H13E H 0.2619 0.8751 0.3109 0.291 Uiso 1 1 calc R . .
C131 C 0.1768(6) 0.8940(6) 0.34160(15) 0.131(4) Uiso 1 1 d D . .
H13F H 0.1566 0.8516 0.3454 0.197 Uiso 1 1 calc R . .
H13G H 0.1487 0.9089 0.3428 0.197 Uiso 1 1 calc R . .
H13H H 0.2109 0.9168 0.3507 0.197 Uiso 1 1 calc R . .
C132 C 0.1504(4) 0.9710(5) 0.30114(11) 0.093(3) Uani 1 1 d D . .
H132 H 0.1647 0.9893 0.3149 0.112 Uiso 1 1 calc R . .
C133 C 0.1491(7) 1.0265(7) 0.2852(2) 0.133(4) Uiso 1 1 d . B .
H13I H 0.1905 1.0599 0.2835 0.160 Uiso 1 1 calc R . .
H13J H 0.1342 1.0089 0.2715 0.160 Uiso 1 1 calc R . .
O125 O 0.1141(4) 1.0495(3) 0.29242(12) 0.117(2) Uani 1 1 d D . .
Si12 Si 0.1185(3) 1.1111(3) 0.28659(16) 0.149(3) Uani 0.60 1 d PD B 1
C134 C 0.1229(15) 1.1211(13) 0.2585(3) 0.187(12) Uiso 0.60 1 d PD B 1
H13K H 0.1625 1.1301 0.2537 0.280 Uiso 0.60 1 calc PR B 1
H13L H 0.1163 1.1541 0.2549 0.280 Uiso 0.60 1 calc PR B 1
H13M H 0.0922 1.0843 0.2520 0.280 Uiso 0.60 1 calc PR B 1
C135 C 0.1806(8) 1.1700(8) 0.3012(3) 0.194(7) Uiso 0.60 1 d PD B 1
H13N H 0.1647 1.1850 0.3118 0.291 Uiso 0.60 1 calc PR B 1
H13O H 0.2064 1.2028 0.2920 0.291 Uiso 0.60 1 calc PR B 1
H13P H 0.2038 1.1537 0.3075 0.291 Uiso 0.60 1 calc PR B 1
C136 C 0.0521(11) 1.1129(11) 0.2935(4) 0.168(10) Uiso 0.60 1 d PD B 1
C137 C -0.0077(9) 1.0641(11) 0.2823(4) 0.172(10) Uiso 0.60 1 d PD B 1
H13Q H -0.0224 1.0251 0.2889 0.258 Uiso 0.60 1 calc PR B 1
H13R H 0.0010 1.0613 0.2679 0.258 Uiso 0.60 1 calc PR B 1
H13S H -0.0382 1.0759 0.2833 0.258 Uiso 0.60 1 calc PR B 1
C138 C 0.0545(11) 1.1741(9) 0.2895(4) 0.151(8) Uiso 0.60 1 d PD B 1
H13T H 0.0144 1.1688 0.2911 0.227 Uiso 0.60 1 calc PR B 1
H13U H 0.0688 1.1877 0.2756 0.227 Uiso 0.60 1 calc PR B 1
H13V H 0.0817 1.2040 0.2994 0.227 Uiso 0.60 1 calc PR B 1
C139 C 0.0415(14) 1.1005(15) 0.3175(3) 0.220(15) Uiso 0.60 1 d PD B 1
H13W H 0.0796 1.1236 0.3247 0.330 Uiso 0.60 1 calc PR B 1
H13$ H 0.0253 1.0579 0.3201 0.330 Uiso 0.60 1 calc PR B 1
H13 H 0.0132 1.1125 0.3223 0.330 Uiso 0.60 1 calc PR B 1
SiA2 Si 0.0957(6) 1.1001(5) 0.30015(18) 0.132(4) Uiso 0.40 1 d PDU B 2
C34A C 0.071(2) 1.094(2) 0.2678(7) 0.20(2) Uiso 0.40 1 d PD B 2
H34D H 0.1068 1.1134 0.2593 0.307 Uiso 0.40 1 calc PR B 2
H34E H 0.0475 1.1143 0.2657 0.307 Uiso 0.40 1 calc PR B 2
H34F H 0.0464 1.0521 0.2638 0.307 Uiso 0.40 1 calc PR B 2
C35A C 0.1806(8) 1.1700(8) 0.3012(3) 0.194(7) Uiso 0.40 1 d PD B 2
H35D H 0.1998 1.1743 0.2879 0.291 Uiso 0.40 1 calc PR B 2
H35E H 0.2030 1.1628 0.3117 0.291 Uiso 0.40 1 calc PR B 2
H35F H 0.1799 1.2067 0.3044 0.291 Uiso 0.40 1 calc PR B 2
C36A C 0.0440(14) 1.0669(12) 0.3224(5) 0.138(11) Uiso 0.40 1 d PD B 2
C37A C 0.025(3) 1.0000 0.3333 0.43(4) Uiso 0.80 2 d SPDU B 2
H37D H 0.0148 0.9698 0.3226 0.645 Uiso 0.40 1 calc PR B 2
H37E H -0.0095 0.9878 0.3423 0.645 Uiso 0.40 1 calc PR B 2
H37F H 0.0588 1.0038 0.3413 0.645 Uiso 0.40 1 calc PR B 2
C38A C -0.0239(14) 1.047(4) 0.3123(9) 0.47(4) Uiso 0.40 1 d PDU B 2
H38D H -0.0318 1.0195 0.3008 0.712 Uiso 0.40 1 calc PR B 2
H38E H -0.0244 1.0823 0.3075 0.712 Uiso 0.40 1 calc PR B 2
H38F H -0.0547 1.0265 0.3228 0.712 Uiso 0.40 1 calc PR B 2
C39A C 0.051(3) 1.1096(18) 0.3399(7) 0.44(4) Uiso 0.40 1 d PDU B 2
H39D H 0.0887 1.1229 0.3469 0.661 Uiso 0.40 1 calc PR B 2
H39E H 0.0177 1.0888 0.3496 0.661 Uiso 0.40 1 calc PR B 2
H39F H 0.0498 1.1444 0.3343 0.661 Uiso 0.40 1 calc PR B 2
O141 O 0.10507(17) 0.90406(17) 0.16770(5) 0.0416(9) Uani 1 1 d . . .
N141 N 0.1339(2) 0.9243(2) 0.13344(7) 0.0436(12) Uani 1 1 d . . .
H141 H 0.0961 0.9055 0.1299 0.052 Uiso 1 1 calc R . .
C141 C 0.1768(3) 0.9478(3) 0.11761(10) 0.0454(14) Uani 1 1 d . . .
O142 O 0.3940(2) 1.1078(2) 0.14235(8) 0.0684(14) Uani 1 1 d . C .
N142 N 0.1554(3) 0.9377(3) 0.09821(8) 0.0567(14) Uani 1 1 d . . .
H14A H 0.1802 0.9514 0.0878 0.068 Uiso 1 1 calc R . .
H14B H 0.1167 0.9173 0.0960 0.068 Uiso 1 1 calc R . .
C142 C 0.2496(3) 0.9835(3) 0.14165(10) 0.0427(14) Uani 1 1 d . . .
O143 O 0.4251(2) 1.0329(2) 0.11187(9) 0.0726(14) Uani 1 1 d . . .
N143 N 0.2358(2) 0.9789(2) 0.12116(8) 0.0465(12) Uani 1 1 d . . .
C143 C 0.2103(3) 0.9622(3) 0.15831(8) 0.0430(13) Uani 1 1 d . . .
O144 O 0.4325(2) 1.1130(2) 0.09506(8) 0.0693(14) Uani 1 1 d . . .
N144 N 0.2427(2) 0.9757(2) 0.17717(8) 0.0505(13) Uani 1 1 d . . .
C144 C 0.1476(3) 0.9290(3) 0.15447(9) 0.0399(13) Uani 1 1 d . . .
O145 O 0.3321(3) 1.1793(3) 0.14133(12) 0.104(2) Uani 1 1 d D . .
N145 N 0.3080(2) 1.0108(2) 0.15011(8) 0.0503(13) Uani 1 1 d . . .
C145 C 0.2993(3) 1.0042(3) 0.17079(10) 0.0555(16) Uani 1 1 d . . .
H145 H 0.3318 1.0190 0.1801 0.067 Uiso 1 1 calc R . .
C146 C 0.3686(3) 1.0442(3) 0.14012(11) 0.0619(18) Uani 1 1 d . . .
H146 H 0.3956 1.0326 0.1472 0.074 Uiso 1 1 calc R . .
C147 C 0.3697(3) 1.0320(3) 0.11694(11) 0.0553(16) Uani 1 1 d . . .
H147 H 0.3333 0.9947 0.1123 0.066 Uiso 1 1 calc R . .
C148 C 0.3767(3) 1.0896(3) 0.10624(12) 0.0613(17) Uani 1 1 d . C .
H148 H 0.3425 1.0799 0.0969 0.074 Uiso 1 1 calc R . .
C149 C 0.4472(3) 1.0676(3) 0.09308(11) 0.0666(19) Uani 1 1 d . . .
C150 C 0.4170(4) 1.0276(4) 0.07421(14) 0.088(3) Uani 1 1 d . . .
H15A H 0.4291 0.9973 0.0732 0.132 Uiso 1 1 calc R . .
H15B H 0.4293 1.0522 0.0618 0.132 Uiso 1 1 calc R . .
H15C H 0.3735 1.0079 0.0757 0.132 Uiso 1 1 calc R . .
C151 C 0.5154(3) 1.0958(5) 0.09215(14) 0.088(3) Uani 1 1 d . . .
H15D H 0.5257 1.0643 0.0908 0.132 Uiso 1 1 calc R . .
H15E H 0.5331 1.1184 0.1047 0.132 Uiso 1 1 calc R . .
H15F H 0.5309 1.1228 0.0804 0.132 Uiso 1 1 calc R . .
C152 C 0.3809(3) 1.1316(3) 0.12343(12) 0.068(2) Uani 1 1 d . . .
H152 H 0.4162 1.1719 0.1206 0.082 Uiso 1 1 calc R C .
C153 C 0.3267(4) 1.1394(4) 0.12588(16) 0.085(3) Uani 1 1 d . C .
H15G H 0.3193 1.1536 0.1127 0.103 Uiso 1 1 calc R . .
H15H H 0.2914 1.0999 0.1288 0.103 Uiso 1 1 calc R . .
Si14 Si 0.3600(3) 1.2533(2) 0.14042(7) 0.1012(13) Uani 0.70 1 d PD C 1
C154 C 0.3443(17) 1.2747(17) 0.1126(6) 0.134(15) Uani 0.70 1 d PD C 1
H15I H 0.3611 1.2599 0.1022 0.201 Uiso 0.70 1 calc PR C 1
H15J H 0.3631 1.3182 0.1114 0.201 Uiso 0.70 1 calc PR C 1
H15K H 0.3012 1.2564 0.1105 0.201 Uiso 0.70 1 calc PR C 1
C155 C 0.4451(7) 1.2944(8) 0.1467(4) 0.146(10) Uani 0.70 1 d PD C 1
H15L H 0.4662 1.2849 0.1363 0.219 Uiso 0.70 1 calc PR C 1
H15M H 0.4512 1.2814 0.1601 0.219 Uiso 0.70 1 calc PR C 1
H15N H 0.4606 1.3377 0.1469 0.219 Uiso 0.70 1 calc PR C 1
C156 C 0.3255(10) 1.2750(8) 0.1607(3) 0.139(8) Uani 0.70 1 d PD C 1
C157 C 0.3467(10) 1.3423(7) 0.1619(3) 0.140(7) Uani 0.70 1 d PD C 1
H15O H 0.3410 1.3561 0.1486 0.210 Uiso 0.70 1 calc PR C 1
H15P H 0.3891 1.3644 0.1656 0.210 Uiso 0.70 1 calc PR C 1
H15Q H 0.3234 1.3491 0.1723 0.210 Uiso 0.70 1 calc PR C 1
C158 C 0.3369(12) 1.2570(12) 0.1828(3) 0.167(11) Uiso 0.70 1 d PD C 1
H15R H 0.3208 1.2138 0.1834 0.250 Uiso 0.70 1 calc PR C 1
H15S H 0.3170 1.2685 0.1931 0.250 Uiso 0.70 1 calc PR C 1
H15T H 0.3799 1.2777 0.1855 0.250 Uiso 0.70 1 calc PR C 1
C159 C 0.2542(8) 1.2388(11) 0.1563(4) 0.212(14) Uani 0.70 1 d PD C 1
H15U H 0.2463 1.2505 0.1429 0.318 Uiso 0.70 1 calc PR C 1
H15V H 0.2334 1.2482 0.1669 0.318 Uiso 0.70 1 calc PR C 1
H15W H 0.2398 1.1958 0.1563 0.318 Uiso 0.70 1 calc PR C 1
Si4A Si 0.3172(3) 1.2340(4) 0.13803(19) 0.099(4) Uani 0.30 1 d PD C 2
C54A C 0.2390(17) 1.203(2) 0.1393(7) 0.129(14) Uiso 0.30 1 d PD C 2
H54A H 0.2197 1.1669 0.1306 0.194 Uiso 0.30 1 calc PR C 2
H54B H 0.2282 1.2319 0.1345 0.194 Uiso 0.30 1 calc PR C 2
H54C H 0.2256 1.1916 0.1534 0.194 Uiso 0.30 1 calc PR C 2
C55A C 0.352(3) 1.279(3) 0.1146(11) 0.085(18) Uiso 0.30 1 d PD C 2
H55A H 0.3946 1.2915 0.1142 0.128 Uiso 0.30 1 calc PR C 2
H55B H 0.3477 1.3148 0.1148 0.128 Uiso 0.30 1 calc PR C 2
H55C H 0.3322 1.2553 0.1025 0.128 Uiso 0.30 1 calc PR C 2
C56A C 0.3722(12) 1.2877(12) 0.1574(4) 0.080(8) Uiso 0.30 1 d PD C 2
C57A C 0.381(2) 1.3508(12) 0.1570(7) 0.15(2) Uiso 0.30 1 d PD C 2
H57A H 0.3437 1.3492 0.1612 0.224 Uiso 0.30 1 calc PR C 2
H57B H 0.3912 1.3670 0.1431 0.224 Uiso 0.30 1 calc PR C 2
H57C H 0.4130 1.3765 0.1664 0.224 Uiso 0.30 1 calc PR C 2
C58A C 0.3614(17) 1.2622(16) 0.1804(3) 0.092(10) Uiso 0.30 1 d PD C 2
H58A H 0.3690 1.2288 0.1811 0.139 Uiso 0.30 1 calc PR C 2
H58B H 0.3200 1.2485 0.1844 0.139 Uiso 0.30 1 calc PR C 2
H58C H 0.3886 1.2940 0.1897 0.139 Uiso 0.30 1 calc PR C 2
C59A C 0.4388(13) 1.296(3) 0.1528(8) 0.30(7) Uiso 0.30 1 d PD C 2
H59A H 0.4361 1.2565 0.1533 0.447 Uiso 0.30 1 calc PR C 2
H59B H 0.4672 1.3219 0.1632 0.447 Uiso 0.30 1 calc PR C 2
H59C H 0.4525 1.3134 0.1392 0.447 Uiso 0.30 1 calc PR C 2
O201 O -0.4811(2) 0.1632(2) 0.47323(7) 0.0589(11) Uani 1 1 d . . .
C201 C -0.4679(3) 0.1302(3) 0.46309(10) 0.0477(15) Uani 1 1 d . . .
O202 O -0.4098(3) 0.2458(3) 0.44429(10) 0.0898(18) Uani 1 1 d . . .
N202 N -0.3844(3) 0.2157(3) 0.44413(9) 0.0632(15) Uani 1 1 d . . .
C202 C -0.4202(3) 0.1511(3) 0.44820(10) 0.0507(15) Uani 1 1 d . . .
C203 C -0.4030(3) 0.1141(3) 0.43745(11) 0.0624(18) Uani 1 1 d . . .
H203 H -0.3684 0.1320 0.4291 0.075 Uiso 1 1 calc R . .
O203 O -0.3301(3) 0.2379(3) 0.43998(11) 0.0951(18) Uani 1 1 d . . .
O204 O -0.5930(3) -0.0182(3) 0.47391(10) 0.0858(17) Uani 1 1 d . . .
C204 C -0.4359(4) 0.0528(4) 0.43908(12) 0.068(2) Uani 1 1 d . . .
H204 H -0.4258 0.0283 0.4312 0.082 Uiso 1 1 calc R . .
O205 O -0.5511(3) 0.0583(3) 0.49509(10) 0.0773(15) Uani 1 1 d . . .
C205 C -0.4857(4) 0.0264(3) 0.45286(13) 0.071(2) Uani 1 1 d . . .
H205 H -0.5088 -0.0157 0.4541 0.085 Uiso 1 1 calc R . .
N206 N -0.5514(3) 0.0340(3) 0.47849(11) 0.0623(15) Uani 1 1 d . . .
C206 C -0.5007(3) 0.0635(3) 0.46474(11) 0.0538(16) Uani 1 1 d . . .
O211 O -0.0931(3) 0.6024(2) 0.28899(7) 0.0735(14) Uani 1 1 d . . .
C211 C -0.1039(3) 0.5969(3) 0.30825(10) 0.0570(17) Uani 1 1 d . . .
O212 O -0.0290(4) 0.7223(3) 0.29871(9) 0.117(3) Uani 1 1 d . . .
N212 N -0.0671(4) 0.7075(4) 0.31220(12) 0.087(2) Uani 1 1 d . . .
C212 C -0.0943(4) 0.6475(4) 0.32163(10) 0.068(2) Uani 1 1 d . . .
C213 C -0.1103(5) 0.6407(5) 0.34204(15) 0.111(4) Uani 1 1 d . . .
H213 H -0.1062 0.6745 0.3493 0.133 Uiso 1 1 calc R . .
O213 O -0.0830(5) 0.7416(4) 0.31809(14) 0.138(3) Uani 1 1 d . . .
O214 O -0.1470(7) 0.4444(4) 0.32030(16) 0.191(6) Uani 1 1 d . . .
C214 C -0.1319(6) 0.5876(5) 0.35238(16) 0.118(4) Uani 1 1 d . . .
H214 H -0.1397 0.5852 0.3666 0.142 Uiso 1 1 calc R . .
C215 C -0.1421(5) 0.5368(5) 0.34110(13) 0.107(3) Uani 1 1 d . . .
H215 H -0.1591 0.4990 0.3476 0.128 Uiso 1 1 calc R . .
O215 O -0.1385(6) 0.4838(3) 0.29149(14) 0.168(5) Uani 1 1 d . . .
C216 C -0.1270(4) 0.5421(4) 0.32002(12) 0.079(2) Uani 1 1 d . . .
N216 N -0.1395(4) 0.4854(4) 0.30956(14) 0.097(2) Uani 1 1 d . . .
N301 N -0.267(2) 0.733(2) 0.5000 0.21(2) Uiso 0.50 2 d SP D 1
C301 C -0.3094(14) 0.6906(14) 0.5000 0.097(8) Uiso 0.50 2 d SP D 1
C302 C -0.3611(13) 0.6389(13) 0.5000 0.104(9) Uiso 0.50 2 d SP D 1
H30D H -0.3806 0.6331 0.4867 0.155 Uiso 0.25 1 calc PR D 1
H30E H -0.3872 0.6397 0.5107 0.155 Uiso 0.25 1 calc PR D 1
H30F H -0.3535 0.6060 0.5026 0.155 Uiso 0.25 1 calc PR D 1
N311 N -0.2368(7) 0.2806(8) 0.4053(2) 0.140(5) Uiso 0.75 1 d PD . .
C311 C -0.2436(10) 0.2319(11) 0.4023(4) 0.154(7) Uiso 0.75 1 d PD . .
C312 C -0.266(2) 0.1762(14) 0.3977(8) 0.38(3) Uiso 0.75 1 d PD . .
H31D H -0.2343 0.1661 0.3971 0.573 Uiso 0.75 1 calc PR . .
H31E H -0.2860 0.1685 0.3843 0.573 Uiso 0.75 1 calc PR . .
H31F H -0.2954 0.1515 0.4081 0.573 Uiso 0.75 1 calc PR . .
N315 N -1.0903(18) 0.1160(18) 0.5170(6) 0.222(14) Uiso 0.50 1 d PD E 1
C315 C -1.075(2) 0.085(2) 0.5301(7) 0.197(15) Uiso 0.50 1 d PD E 1
C316 C -1.047(2) 0.063(2) 0.5459(7) 0.24(2) Uiso 0.50 1 d PD E 1
H31G H -1.0693 0.0196 0.5465 0.358 Uiso 0.50 1 calc PR E 1
H31H H -1.0471 0.0799 0.5593 0.358 Uiso 0.50 1 calc PR E 1
H31I H -1.0054 0.0766 0.5419 0.358 Uiso 0.50 1 calc PR E 1
N320 N -0.0303(9) 0.5021(9) 0.3663(3) 0.113(5) Uiso 0.50 1 d P F 1
C320 C -0.0195(11) 0.5416(12) 0.3776(4) 0.110(6) Uiso 0.50 1 d P F 1
C321 C -0.0144(14) 0.5772(14) 0.3880(5) 0.140(9) Uiso 0.50 1 d P F 1
H32A H -0.0446 0.5884 0.3849 0.210 Uiso 0.50 1 calc PR F 1
H32B H 0.0256 0.6121 0.3864 0.210 Uiso 0.50 1 calc PR F 1
H32C H -0.0196 0.5628 0.4022 0.210 Uiso 0.50 1 calc PR F 1
N325 N -0.1352(16) 0.3461(16) 0.3631(5) 0.188(11) Uiso 0.50 1 d P G 1
C325 C -0.1677(16) 0.3124(16) 0.3504(5) 0.153(10) Uiso 0.50 1 d P G 1
C326 C -0.1967(12) 0.2887(12) 0.3283(4) 0.124(7) Uiso 0.50 1 d P G 1
H32D H -0.1675 0.3121 0.3177 0.185 Uiso 0.50 1 calc PR G 1
H32E H -0.2322 0.2929 0.3268 0.185 Uiso 0.50 1 calc PR G 1
H32F H -0.2082 0.2465 0.3269 0.185 Uiso 0.50 1 calc PR G 1
N330 N -1.0671(15) 0.0963(15) 0.4990(5) 0.183(11) Uiso 0.50 1 d PD H 2
C330 C -1.0545(15) 0.0864(15) 0.4822(5) 0.149(10) Uiso 0.50 1 d PD H 2
C331 C -1.061(2) 0.084(2) 0.4625(5) 0.216(17) Uiso 0.50 1 d PD H 2
H33C H -1.0347 0.0712 0.4563 0.325 Uiso 0.50 1 calc PR H 2
H33D H -1.0497 0.1242 0.4574 0.325 Uiso 0.50 1 calc PR H 2
H33E H -1.1023 0.0562 0.4589 0.325 Uiso 0.50 1 calc PR H 2
N335 N -0.355(2) 0.845(2) 0.3578(8) 0.157(17) Uiso 0.25 1 d PD . .
C335 C -0.295(3) 0.875(4) 0.3588(14) 0.21(3) Uiso 0.25 1 d PD . .
C336 C -0.231(3) 0.925(3) 0.3600(11) 0.18(3) Uiso 0.25 1 d PD . .
H33F H -0.2044 0.9084 0.3611 0.268 Uiso 0.25 1 calc PR . .
H33G H -0.2261 0.9497 0.3720 0.268 Uiso 0.25 1 calc PR . .
H33H H -0.2211 0.9496 0.3477 0.268 Uiso 0.25 1 calc PR . .
N340 N -0.0722(10) 0.8508(10) 0.5055(3) 0.122(6) Uiso 0.50 1 d PD I 1
C340 C -0.093(2) 0.868(2) 0.4910(6) 0.218(18) Uiso 0.50 1 d PD I 1
C341 C -0.1007(13) 0.8825(13) 0.4713(4) 0.132(8) Uiso 0.50 1 d PD I 1
H34G H -0.1292 0.8969 0.4716 0.197 Uiso 0.50 1 calc PR I 1
H34H H -0.1160 0.8472 0.4625 0.197 Uiso 0.50 1 calc PR I 1
H34I H -0.0623 0.9140 0.4660 0.197 Uiso 0.50 1 calc PR I 1
N345 N -0.298(3) 1.009(3) 0.3902(10) 0.21(3) Uiso 0.25 1 d PD J 1
C345 C -0.349(3) 0.968(4) 0.3953(11) 0.17(2) Uiso 0.25 1 d PD J 1
C346 C -0.384(4) 0.932(4) 0.4108(15) 0.25(4) Uiso 0.25 1 d PD J 1
H34J H -0.4237 0.9032 0.4054 0.370 Uiso 0.25 1 calc PR J 1
H34K H -0.3884 0.9563 0.4214 0.370 Uiso 0.25 1 calc PR J 1
H34L H -0.3657 0.9101 0.4167 0.370 Uiso 0.25 1 calc PR J 1
N350 N -0.269(2) 0.242(2) 0.3333(7) 0.249(17) Uiso 0.50 1 d PD K 2
C350 C -0.3248(19) 0.1922(19) 0.3353(6) 0.173(12) Uiso 0.50 1 d PD K 2
C351 C -0.374(2) 0.150(2) 0.3252(7) 0.24(2) Uiso 0.50 1 d PD K 2
H35G H -0.4034 0.1228 0.3352 0.365 Uiso 0.50 1 calc PR K 2
H35H H -0.3624 0.1270 0.3162 0.365 Uiso 0.50 1 calc PR K 2
H35I H -0.3913 0.1691 0.3171 0.365 Uiso 0.50 1 calc PR K 2
O345 O -0.4931(19) 0.9094(19) 0.4140(6) 0.153(13) Uiso 0.25 1 d P L 3
O346 O -0.425(4) 0.938(4) 0.3986(14) 0.30(4) Uiso 0.25 1 d P M 2
O347 O -0.531(2) 0.976(2) 0.3916(7) 0.166(16) Uiso 0.30 1 d P N 2
O348 O -0.515(2) 0.921(2) 0.3895(8) 0.187(16) Uiso 0.30 1 d P N 2
O349 O -0.147(5) 0.853(5) 0.5000 0.27(4) Uiso 0.25 2 d SP O 2
O350 O -0.530(3) 0.911(3) 0.3750(10) 0.20(2) Uiso 0.25 1 d P P 1
O351 O -0.5067(17) 0.9987(17) 0.3870(5) 0.109(10) Uiso 0.25 1 d P Q 1
O352 O -0.9587(8) 0.0413(8) 0.5000 0.203(7) Uiso 1 2 d S R 1
O353 O -1.163(2) -0.007(2) 0.4224(7) 0.218(17) Uiso 0.32 1 d P S 1
O354 O -1.112(3) -0.017(3) 0.4422(10) 0.28(3) Uiso 0.30 1 d P T 1
O355 O -0.566(2) 1.0000 0.3333 0.28(2) Uiso 0.50 2 d SP U 1
O356 O -0.958(2) -0.027(2) 0.5559(6) 0.239(16) Uiso 0.40 1 d P V 1
O357 O -0.985(2) 0.027(2) 0.5520(7) 0.298(18) Uiso 0.50 1 d P V 1
O358 O -0.356(2) 0.674(2) 0.5162(8) 0.32(2) Uiso 0.45 1 d P W 2
O359 O -0.322(3) 0.096(3) 0.3828(9) 0.23(2) Uiso 0.25 1 d P . .
O360 O -0.465(3) 0.052(3) 0.3439(9) 0.24(2) Uiso 0.30 1 d P . .
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'
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_1
_geom_angle_site_symmetry_3
O61 Ba1 O61 114.70(17) 6 .
O61 Ba1 O41 71.98(11) 6 6
O61 Ba1 O41 75.83(11) . 6
O61 Ba1 O41 75.83(11) 6 .
O61 Ba1 O41 71.98(11) . .
O41 Ba1 O41 118.20(16) 6 .
O61 Ba1 O1 131.57(11) 6 6
O61 Ba1 O1 85.86(12) . 6
O41 Ba1 O1 71.74(12) 6 6
O41 Ba1 O1 151.18(11) . 6
O61 Ba1 O1 85.86(12) 6 .
O61 Ba1 O1 131.57(11) . .
O41 Ba1 O1 151.18(11) 6 .
O41 Ba1 O1 71.74(12) . .
O1 Ba1 O1 113.55(18) 6 .
O61 Ba1 O21 73.45(12) 6 6
O61 Ba1 O21 155.47(11) . 6
O41 Ba1 O21 85.75(11) 6 6
O41 Ba1 O21 131.99(11) . 6
O1 Ba1 O21 72.91(12) 6 6
O1 Ba1 O21 70.08(11) . 6
O61 Ba1 O21 155.47(11) 6 .
O61 Ba1 O21 73.45(12) . .
O41 Ba1 O21 131.99(11) 6 .
O41 Ba1 O21 85.75(11) . .
O1 Ba1 O21 70.08(11) 6 .
O1 Ba1 O21 72.91(12) . .
O21 Ba1 O21 109.23(16) 6 .
N3 C1 N2 121.2(5) . .
N3 C1 N1 122.4(5) . .
N2 C1 N1 116.3(5) . .
C4 N1 C1 125.3(5) . .
C4 N1 H1 117.4 . .
C1 N1 H1 117.4 . .
C4 O1 Ba1 131.2(4) . .
N3 C2 C3 128.6(6) . .
N3 C2 N5 126.1(5) . .
C3 C2 N5 105.3(5) . .
C1 N2 H2A 120.0 . .
C1 N2 H2B 120.0 . .
H2A N2 H2B 120.0 . .
C6 O2 C12 110.6(6) . .
C2 C3 N4 111.7(5) . .
C2 C3 C4 118.6(6) . .
N4 C3 C4 129.5(5) . .
C1 N3 C2 113.1(5) . .
C9 O3 C7 104.8(6) . .
O1 C4 N1 120.1(5) . .
O1 C4 C3 127.9(5) . .
N1 C4 C3 111.9(5) . .
C5 N4 C3 103.3(5) . .
C9 O4 C8 108.3(6) . .
N4 C5 N5 114.0(5) . .
N4 C5 H5 123.0 . .
N5 C5 H5 123.0 . .
C5 N5 C2 105.6(5) . .
C5 N5 C6 120.8(5) . .
C2 N5 C6 133.5(5) . .
C13 O5 Si1 121.1(7) . .
O2 C6 N5 112.6(6) . .
O2 C6 C7 104.9(6) . .
N5 C6 C7 111.9(5) . .
O2 C6 H6 109.1 . .
N5 C6 H6 109.1 . .
C7 C6 H6 109.1 . .
O3 C7 C8 103.3(5) . .
O3 C7 C6 105.9(6) . .
C8 C7 C6 104.6(7) . .
O3 C7 H7 114.0 . .
C8 C7 H7 114.0 . .
C6 C7 H7 114.0 . .
O4 C8 C7 105.5(7) . .
O4 C8 C12 114.0(7) . .
C7 C8 C12 105.4(6) . .
O4 C8 H8 110.6 . .
C7 C8 H8 110.6 . .
C12 C8 H8 110.6 . .
O3 C9 O4 106.5(8) . .
O3 C9 C10 109.3(8) . .
O4 C9 C10 111.9(10) . .
O3 C9 C11 109.5(10) . .
O4 C9 C11 109.3(9) . .
C10 C9 C11 110.2(10) . .
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(7) . .
O2 C12 C13 108.8(8) . .
C8 C12 C13 114.1(7) . .
O2 C12 H12 109.4 . .
C8 C12 H12 109.4 . .
C13 C12 H12 109.4 . .
O5 C13 C12 109.0(8) . .
O5 C13 H13A 109.9 . .
C12 C13 H13A 109.9 . .
O5 C13 H13B 109.9 . .
C12 C13 H13B 109.9 . .
H13A C13 H13B 108.3 . .
O5 Si1 C16 111.9(8) . .
O5 Si1 C15 110.7(7) . .
C16 Si1 C15 109.9(8) . .
O5 Si1 C14 100.6(7) . .
C16 Si1 C14 112.9(9) . .
C15 Si1 C14 110.5(10) . .
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 . .
C18 C16 C17 111.4(18) . .
C18 C16 C19 104.7(16) . .
C17 C16 C19 104.2(18) . .
C18 C16 Si1 111.3(14) . .
C17 C16 Si1 111.8(14) . .
C19 C16 Si1 113.0(17) . .
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 119.1(5) . .
N22 C21 N21 118.2(5) . .
N23 C21 N21 122.7(5) . .
C21 N21 C24 125.8(5) . .
C21 N21 H21 117.1 . .
C24 N21 H21 117.1 . .
C24 O21 Ba1 128.8(4) . .
N23 C22 C23 128.7(5) . .
N23 C22 N25 125.4(5) . .
C23 C22 N25 105.9(5) . .
C21 N22 H22A 120.0 . .
C21 N22 H22B 120.0 . .
H22A N22 H22B 120.0 . .
C26 O22 C32 109.0(8) . .
C22 C23 N24 110.9(5) . .
C22 C23 C24 118.4(5) . .
N24 C23 C24 130.7(5) . .
C21 N23 C22 112.1(5) . .
C28 O23 C29 109.2(7) . .
O21 C24 N21 119.5(5) . .
O21 C24 C23 128.3(5) . .
N21 C24 C23 112.2(5) . .
C25 N24 C23 104.5(5) . .
C27 O24 C29 107.2(6) . .
N24 C25 N25 113.6(6) . .
N24 C25 H25 123.2 . .
N25 C25 H25 123.2 . .
C22 N25 C25 105.0(5) . .
C22 N25 C26 132.3(5) . .
C25 N25 C26 122.0(5) . .
C33 O25 Si21 113.0(13) . .
O22 C26 N25 111.1(6) . .
O22 C26 C27 104.9(6) . .
N25 C26 C27 114.7(6) . .
O22 C26 H26 108.7 . .
N25 C26 H26 108.7 . .
C27 C26 H26 108.7 . .
O24 C27 C28 103.9(6) . .
O24 C27 C26 107.9(6) . .
C28 C27 C26 106.3(7) . .
O24 C27 H27 112.7 . .
C28 C27 H27 112.7 . .
C26 C27 H27 112.7 . .
O23 C28 C32 109.3(9) . .
O23 C28 C27 105.8(7) . .
C32 C28 C27 108.1(8) . .
O23 C28 H28 111.1 . .
C32 C28 H28 111.1 . .
C27 C28 H28 111.1 . .
O23 C29 O24 101.8(8) . .
O23 C29 C31 110.8(11) . .
O24 C29 C31 106.1(9) . .
O23 C29 C30 111.6(10) . .
O24 C29 C30 109.4(10) . .
C31 C29 C30 116.1(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 . .
C28 C32 O22 104.9(10) . .
C28 C32 C33 111.1(11) . .
O22 C32 C33 113.2(11) . .
C28 C32 H32 109.2 . .
O22 C32 H32 109.2 . .
C33 C32 H32 109.2 . .
O25 C33 C32 111.9(15) . .
O25 C33 H33A 109.2 . .
C32 C33 H33A 109.2 . .
O25 C33 H33B 109.2 . .
C32 C33 H33B 109.2 . .
H33A C33 H33B 107.9 . .
C36 Si21 O25 107.7(11) . .
C36 Si21 C35 126.8(15) . .
O25 Si21 C35 99.7(12) . .
C36 Si21 C34 108.5(12) . .
O25 Si21 C34 112.3(10) . .
C35 Si21 C34 101.4(13) . .
Si21 C34 H34A 109.5 . .
Si21 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
Si21 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
Si21 C35 H35A 109.5 . .
Si21 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
Si21 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C38 C36 C39 110.4(19) . .
C38 C36 C37 107(2) . .
C39 C36 C37 107(2) . .
C38 C36 Si21 114.4(18) . .
C39 C36 Si21 111.7(18) . .
C37 C36 Si21 105.2(19) . .
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 . .
N42 C41 N43 119.0(5) . .
N42 C41 N41 118.2(5) . .
N43 C41 N41 122.7(5) . .
C41 N41 C44 125.1(5) . .
C41 N41 H41 117.4 . .
C44 N41 H41 117.4 . .
C44 O41 Ba1 131.7(3) . .
N43 C42 C43 129.9(5) . .
N43 C42 N45 124.9(5) . .
C43 C42 N45 105.3(5) . .
C41 N42 H42A 120.0 . .
C41 N42 H42B 120.0 . .
H42A N42 H42B 120.0 . .
C46 O42 C52 112.3(5) . .
N44 C43 C42 111.2(5) . .
N44 C43 C44 130.7(5) . .
C42 C43 C44 118.0(5) . .
C42 N43 C41 111.7(5) . .
C47 O43 C49 107.2(6) . .
O41 C44 N41 118.9(5) . .
O41 C44 C43 128.7(5) . .
N41 C44 C43 112.5(5) . .
C45 N44 C43 105.5(5) . .
C48 O44 C49 108.8(6) . .
N44 C45 N45 112.2(5) . .
N44 C45 H45 123.9 . .
N45 C45 H45 123.9 . .
C42 N45 C45 105.8(5) . .
C42 N45 C46 127.1(5) . .
C45 N45 C46 126.5(5) . .
C53 O45 Si41 128.9(5) . .
O42 C46 N45 108.4(5) . .
O42 C46 C47 108.4(5) . .
N45 C46 C47 114.1(6) . .
O42 C46 H46 108.6 . .
N45 C46 H46 108.6 . .
C47 C46 H46 108.6 . .
O43 C47 C46 109.5(6) . .
O43 C47 C48 103.0(5) . .
C46 C47 C48 104.4(6) . .
O43 C47 H47 113.0 . .
C46 C47 H47 113.0 . .
C48 C47 H47 113.0 . .
O44 C48 C52 111.4(7) . .
O44 C48 C47 104.9(6) . .
C52 C48 C47 107.8(6) . .
O44 C48 H48 110.9 . .
C52 C48 H48 110.9 . .
C47 C48 H48 110.9 . .
O44 C49 O43 104.7(6) . .
O44 C49 C51 113.5(9) . .
O43 C49 C51 109.9(8) . .
O44 C49 C50 110.2(9) . .
O43 C49 C50 106.2(9) . .
C51 C49 C50 111.8(8) . .
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 109.2(6) . .
O42 C52 C48 106.9(5) . .
C53 C52 C48 114.6(7) . .
O42 C52 H52 108.6 . .
C53 C52 H52 108.6 . .
C48 C52 H52 108.6 . .
O45 C53 C52 112.0(7) . .
O45 C53 H53A 109.2 . .
C52 C53 H53A 109.2 . .
O45 C53 H53B 109.2 . .
C52 C53 H53B 109.2 . .
H53A C53 H53B 107.9 . .
O45 Si41 C56 107.2(4) . .
O45 Si41 C54 109.2(5) . .
C56 Si41 C54 117.0(8) . .
O45 Si41 C55 107.9(5) . .
C56 Si41 C55 108.0(6) . .
C54 Si41 C55 107.2(7) . .
Si41 C54 H54A 109.5 . .
Si41 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
Si41 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
Si41 C55 H55A 109.5 . .
Si41 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
Si41 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C58 C56 C57 104.8(14) . .
C58 C56 C59 111.8(12) . .
C57 C56 C59 103.7(11) . .
C58 C56 Si41 111.9(11) . .
C57 C56 Si41 110.0(9) . .
C59 C56 Si41 114.0(10) . .
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 . .
N63 C61 N62 119.9(5) . .
N63 C61 N61 122.6(5) . .
N62 C61 N61 117.5(5) . .
C64 N61 C61 125.2(4) . .
C64 N61 H61 117.4 . .
C61 N61 H61 117.4 . .
C64 O61 Ba1 130.8(3) . .
N63 C62 N65 126.0(5) . .
N63 C62 C63 129.1(5) . .
N65 C62 C63 104.9(5) . .
C61 N62 H62A 120.0 . .
C61 N62 H62B 120.0 . .
H62A N62 H62B 120.0 . .
C66 O62 C72 110.6(4) . .
N64 C63 C62 111.3(5) . .
N64 C63 C64 130.5(5) . .
C62 C63 C64 118.0(5) . .
C61 N63 C62 112.9(5) . .
C67 O63 C69 108.7(5) . .
O61 C64 N61 120.5(5) . .
O61 C64 C63 127.2(5) . .
N61 C64 C63 112.3(5) . .
C65 N64 C63 104.3(4) . .
C69 O64 C68 108.4(5) . .
N64 C65 N65 112.5(5) . .
N64 C65 H65 123.7 . .
N65 C65 H65 123.7 . .
C62 N65 C65 106.9(4) . .
C62 N65 C66 126.5(5) . .
C65 N65 C66 126.3(5) . .
C73 O65 Si61 121.9(4) . .
O62 C66 N65 108.9(4) . .
O62 C66 C67 108.0(5) . .
N65 C66 C67 114.9(5) . .
O62 C66 H66 108.3 . .
N65 C66 H66 108.3 . .
C67 C66 H66 108.3 . .
O63 C67 C68 106.6(5) . .
O63 C67 C66 111.3(5) . .
C68 C67 C66 103.9(5) . .
O63 C67 H67 111.5 . .
C68 C67 H67 111.5 . .
C66 C67 H67 111.5 . .
O64 C68 C67 101.1(6) . .
O64 C68 C72 110.4(6) . .
C67 C68 C72 107.3(5) . .
O64 C68 H68 112.4 . .
C67 C68 H68 112.4 . .
C72 C68 H68 112.4 . .
O64 C69 O63 104.8(5) . .
O64 C69 C70 110.3(8) . .
O63 C69 C70 106.8(9) . .
O64 C69 C71 111.7(8) . .
O63 C69 C71 108.8(6) . .
C70 C69 C71 113.9(8) . .
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 C68 106.1(5) . .
O62 C72 C73 108.8(5) . .
C68 C72 C73 113.9(6) . .
O62 C72 H72 109.3 . .
C68 C72 H72 109.3 . .
C73 C72 H72 109.3 . .
O65 C73 C72 111.3(5) . .
O65 C73 H73A 109.4 . .
C72 C73 H73A 109.4 . .
O65 C73 H73B 109.4 . .
C72 C73 H73B 109.4 . .
H73A C73 H73B 108.0 . .
O65 Si61 C75 109.3(3) . .
O65 Si61 C74 111.0(3) . .
C75 Si61 C74 108.0(4) . .
O65 Si61 C76 106.0(3) . .
C75 Si61 C76 111.6(4) . .
C74 Si61 C76 111.0(4) . .
Si61 C74 H74A 109.5 . .
Si61 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
Si61 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
Si61 C75 H75A 109.5 . .
Si61 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
Si61 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
C78 C76 C77 109.3(8) . .
C78 C76 C79 108.3(7) . .
C77 C76 C79 110.1(7) . .
C78 C76 Si61 110.8(6) . .
C77 C76 Si61 109.5(5) . .
C79 C76 Si61 108.7(6) . .
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 . .
O81 Ba2 O81 114.30(16) . 6
O81 Ba2 O101 73.10(11) . .
O81 Ba2 O101 72.75(11) 6 .
O81 Ba2 O101 72.75(11) . 6
O81 Ba2 O101 73.10(11) 6 6
O101 Ba2 O101 114.46(16) . 6
O81 Ba2 O121 89.06(12) . .
O81 Ba2 O121 129.48(11) 6 .
O101 Ba2 O121 72.67(11) . .
O101 Ba2 O121 156.34(11) 6 .
O81 Ba2 O121 129.48(11) . 6
O81 Ba2 O121 89.06(12) 6 6
O101 Ba2 O121 156.34(11) . 6
O101 Ba2 O121 72.67(11) 6 6
O121 Ba2 O121 110.38(17) . 6
O81 Ba2 O141 71.95(12) . 6
O81 Ba2 O141 156.01(10) 6 6
O101 Ba2 O141 129.81(10) . 6
O101 Ba2 O141 87.84(11) 6 6
O121 Ba2 O141 71.88(11) . 6
O121 Ba2 O141 71.07(11) 6 6
O81 Ba2 O141 156.01(10) . .
O81 Ba2 O141 71.95(12) 6 .
O101 Ba2 O141 87.84(11) . .
O101 Ba2 O141 129.81(10) 6 .
O121 Ba2 O141 71.07(11) . .
O121 Ba2 O141 71.88(11) 6 .
O141 Ba2 O141 112.37(17) 6 .
C84 O81 Ba2 131.6(3) . .
C84 N81 C81 125.9(5) . .
C84 N81 H81 117.0 . .
C81 N81 H81 117.0 . .
N82 C81 N83 119.5(5) . .
N82 C81 N81 118.1(5) . .
N83 C81 N81 122.4(5) . .
C86 O82 C92 111.6(4) . .
C81 N82 H82A 120.0 . .
C81 N82 H82B 120.0 . .
H82A N82 H82B 120.0 . .
N83 C82 C83 129.9(5) . .
N83 C82 N85 125.1(5) . .
C83 C82 N85 104.9(5) . .
C87 O83 C89 106.0(5) . .
C81 N83 C82 112.2(4) . .
C82 C83 N84 112.1(5) . .
C82 C83 C84 117.5(5) . .
N84 C83 C84 130.4(5) . .
C88 O84 C89 106.2(5) . .
C85 N84 C83 103.0(4) . .
O81 C84 N81 121.4(5) . .
O81 C84 C83 126.6(5) . .
N81 C84 C83 112.0(4) . .
C85 N85 C82 106.1(4) . .
C85 N85 C86 127.7(5) . .
C82 N85 C86 125.9(5) . .
C93 O85 Si81 128.4(5) . .
N84 C85 N85 113.8(5) . .
N84 C85 H85 123.1 . .
N85 C85 H85 123.1 . .
N85 C86 O82 108.7(5) . .
N85 C86 C87 115.4(5) . .
O82 C86 C87 107.8(5) . .
N85 C86 H86 108.2 . .
O82 C86 H86 108.2 . .
C87 C86 H86 108.2 . .
O83 C87 C88 106.9(5) . .
O83 C87 C86 111.9(5) . .
C88 C87 C86 104.0(5) . .
O83 C87 H87 111.2 . .
C88 C87 H87 111.2 . .
C86 C87 H87 111.2 . .
O84 C88 C92 112.6(6) . .
O84 C88 C87 103.5(6) . .
C92 C88 C87 107.8(5) . .
O84 C88 H88 110.9 . .
C92 C88 H88 110.9 . .
C87 C88 H88 110.9 . .
O83 C89 O84 106.4(6) . .
O83 C89 C90 109.8(8) . .
O84 C89 C90 111.3(9) . .
O83 C89 C91 114.1(10) . .
O84 C89 C91 106.4(9) . .
C90 C89 C91 108.8(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 107.7(5) . .
O82 C92 C93 108.1(5) . .
C88 C92 C93 114.3(7) . .
O82 C92 H92 108.9 . .
C88 C92 H92 108.9 . .
C93 C92 H92 108.9 . .
O85 C93 C92 113.2(7) . .
O85 C93 H93A 108.9 . .
C92 C93 H93A 108.9 . .
O85 C93 H93B 108.9 . .
C92 C93 H93B 108.9 . .
H93A C93 H93B 107.8 . .
C96A Si81 O85 109.0(10) . .
C96A Si81 C94 97.1(13) . .
O85 Si81 C94 114.1(9) . .
C96A Si81 C96 35.3(11) . .
O85 Si81 C96 113.9(8) . .
C94 Si81 C96 121.2(11) . .
C96A Si81 C94A 129.8(14) . .
O85 Si81 C94A 111.4(10) . .
C94 Si81 C94A 38.9(11) . .
C96 Si81 C94A 134.2(12) . .
C96A Si81 C95 126.6(13) . .
O85 Si81 C95 105.1(8) . .
C94 Si81 C95 105.0(11) . .
C96 Si81 C95 93.2(11) . .
C94A Si81 C95 68.4(12) . .
C96A Si81 C95A 95.6(16) . .
O85 Si81 C95A 102.7(10) . .
C94 Si81 C95A 134.2(13) . .
C96 Si81 C95A 60.3(14) . .
C94A Si81 C95A 103.2(12) . .
C95 Si81 C95A 36.6(11) . .
Si81 C94 H94A 109.5 . .
Si81 C94 H94B 109.5 . .
H94A C94 H94B 109.5 . .
Si81 C94 H94C 109.5 . .
H94A C94 H94C 109.5 . .
H94B C94 H94C 109.5 . .
Si81 C95 H95A 109.5 . .
Si81 C95 H95B 109.5 . .
H95A C95 H95B 109.5 . .
Si81 C95 H95C 109.5 . .
H95A C95 H95C 109.5 . .
H95B C95 H95C 109.5 . .
C98 C96 C99 114.8(18) . .
C98 C96 C97 98.3(17) . .
C99 C96 C97 99.1(17) . .
C98 C96 Si81 122.2(16) . .
C99 C96 Si81 113.0(15) . .
C97 C96 Si81 104.2(17) . .
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 . .
Si81 C94A H94D 109.5 . .
Si81 C94A H94E 109.5 . .
H94D C94A H94E 109.5 . .
Si81 C94A H94F 109.5 . .
H94D C94A H94F 109.5 . .
H94E C94A H94F 109.5 . .
Si81 C95A H95D 109.5 . .
Si81 C95A H95E 109.5 . .
H95D C95A H95E 109.5 . .
Si81 C95A H95F 109.5 . .
H95D C95A H95F 109.5 . .
H95E C95A H95F 109.5 . .
C97A C96A C98A 105(2) . .
C97A C96A Si81 118(2) . .
C98A C96A Si81 117.5(19) . .
C97A C96A C99A 100.7(19) . .
C98A C96A C99A 102.0(19) . .
Si81 C96A C99A 111.1(19) . .
C96A C97A H97D 109.5 . .
C96A C97A H97E 109.5 . .
H97D C97A H97E 109.5 . .
C96A C97A H97F 109.5 . .
H97D C97A H97F 109.5 . .
H97E C97A H97F 109.5 . .
C96A C98A H98D 109.5 . .
C96A C98A H98E 109.5 . .
H98D C98A H98E 109.5 . .
C96A C98A H98F 109.5 . .
H98D C98A H98F 109.5 . .
H98E C98A H98F 109.5 . .
C96A C99A H99D 109.5 . .
C96A C99A H99E 109.5 . .
H99D C99A H99E 109.5 . .
C96A C99A H99F 109.5 . .
H99D C99A H99F 109.5 . .
H99E C99A H99F 109.5 . .
C104 O101 Ba2 132.5(3) . .
C104 N101 C101 124.0(4) . .
C104 N101 H101 118.0 . .
C101 N101 H101 118.0 . .
N103 C101 N102 120.9(5) . .
N103 C101 N101 123.2(5) . .
N102 C101 N101 115.9(4) . .
C106 O102 C112 110.7(5) . .
C101 N102 H10D 120.0 . .
C101 N102 H10E 120.0 . .
H10D N102 H10E 120.0 . .
N103 C102 C103 130.0(5) . .
N103 C102 N105 126.0(5) . .
C103 C102 N105 103.9(5) . .
C107 O103 C109 109.9(6) . .
C101 N103 C102 112.1(5) . .
C102 C103 N104 111.9(5) . .
C102 C103 C104 117.7(5) . .
N104 C103 C104 130.4(5) . .
C108 O104 C109 106.7(6) . .
C105 N104 C103 103.3(4) . .
O101 C104 N101 119.4(5) . .
O101 C104 C103 127.6(5) . .
N101 C104 C103 112.9(5) . .
C113 O105 Si10 121.1(6) . .
C105 N105 C102 106.2(5) . .
C105 N105 C106 126.5(5) . .
C102 N105 C106 127.0(5) . .
N104 C105 N105 114.8(5) . .
N104 C105 H105 122.6 . .
N105 C105 H105 122.6 . .
O102 C106 N105 107.8(5) . .
O102 C106 C107 108.3(5) . .
N105 C106 C107 115.7(5) . .
O102 C106 H106 108.2 . .
N105 C106 H106 108.2 . .
C107 C106 H106 108.2 . .
O103 C107 C108 106.9(6) . .
O103 C107 C106 112.9(6) . .
C108 C107 C106 101.3(6) . .
O103 C107 H107 111.8 . .
C108 C107 H107 111.8 . .
C106 C107 H107 111.8 . .
O104 C108 C112 112.1(6) . .
O104 C108 C107 100.7(7) . .
C112 C108 C107 107.1(6) . .
O104 C108 H108 112.1 . .
C112 C108 H108 112.1 . .
C107 C108 H108 112.1 . .
O103 C109 C111 111.8(8) . .
O103 C109 O104 102.3(6) . .
C111 C109 O104 112.7(8) . .
O103 C109 C110 107.4(7) . .
C111 C109 C110 114.9(8) . .
O104 C109 C110 106.9(8) . .
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 C113 108.4(6) . .
O102 C112 C108 105.4(6) . .
C113 C112 C108 114.3(7) . .
O102 C112 H112 109.5 . .
C113 C112 H112 109.5 . .
C108 C112 H112 109.5 . .
O105 C113 C112 111.3(7) . .
O105 C113 H11J 109.4 . .
C112 C113 H11J 109.4 . .
O105 C113 H11K 109.4 . .
C112 C113 H11K 109.4 . .
H11J C113 H11K 108.0 . .
O105 Si10 C116 101.8(7) . .
O105 Si10 C114 114.5(5) . .
C116 Si10 C114 109.3(8) . .
O105 Si10 C115 109.5(6) . .
C116 Si10 C115 113.7(8) . .
C114 Si10 C115 108.2(7) . .
Si10 C114 H11L 109.5 . .
Si10 C114 H11M 109.5 . .
H11L C114 H11M 109.5 . .
Si10 C114 H11N 109.5 . .
H11L C114 H11N 109.5 . .
H11M C114 H11N 109.5 . .
Si10 C115 H11O 109.5 . .
Si10 C115 H11P 109.5 . .
H11O C115 H11P 109.5 . .
Si10 C115 H11Q 109.5 . .
H11O C115 H11Q 109.5 . .
H11P C115 H11Q 109.5 . .
C117 C116 C118 112.4(14) . .
C117 C116 Si10 114.8(13) . .
C118 C116 Si10 113.4(12) . .
C117 C116 C119 105.7(14) . .
C118 C116 C119 96.3(13) . .
Si10 C116 C119 112.6(13) . .
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 H11P 109.5 . .
H11$ C119 H11P 109.5 . .
H11 C119 H11P 109.5 . .
C124 O121 Ba2 127.1(3) . .
C124 N121 C121 124.1(5) . .
C124 N121 H121 117.9 . .
C121 N121 H121 117.9 . .
N123 C121 N122 120.5(6) . .
N123 C121 N121 122.6(6) . .
N122 C121 N121 116.8(5) . .
C132 O122 C126 101.7(7) . .
C121 N122 H12A 120.0 . .
C121 N122 H12B 120.0 . .
H12A N122 H12B 120.0 . .
N123 C122 N125 127.8(5) . .
N123 C122 C123 127.5(5) . .
N125 C122 C123 104.6(6) . .
C129 O123 C128 106.2(10) . .
C121 N123 C122 114.3(5) . .
N124 C123 C122 111.9(5) . .
N124 C123 C124 129.8(5) . .
C122 C123 C124 118.2(5) . .
C129 O124 C127 112.3(6) . .
C125 N124 C123 102.8(5) . .
O121 C124 N121 120.4(5) . .
O121 C124 C123 126.4(5) . .
N121 C124 C123 113.1(5) . .
C125 N125 C122 106.2(5) . .
C125 N125 C126 122.7(6) . .
C122 N125 C126 131.0(6) . .
N124 C125 N125 114.4(5) . .
N124 C125 H125 122.8 . .
N125 C125 H125 122.8 . .
N125 C126 C127 113.5(6) . .
N125 C126 O122 108.1(6) . .
C127 C126 O122 97.2(7) . .
N125 C126 H126 112.3 . .
C127 C126 H126 112.3 . .
O122 C126 H126 112.3 . .
O124 C127 C126 111.2(6) . .
O124 C127 C128 101.1(7) . .
C126 C127 C128 122.8(9) . .
O124 C127 H127 106.9 . .
C126 C127 H127 106.9 . .
C128 C127 H127 106.9 . .
C132 C128 O123 112.4(11) . .
C132 C128 C127 91.5(12) . .
O123 C128 C127 103.6(11) . .
C132 C128 C133 39.3(6) . .
O123 C128 C133 135.0(9) . .
C127 C128 C133 109.6(8) . .
C132 C128 H128 115.5 . .
O123 C128 H128 115.5 . .
C127 C128 H128 115.5 . .
C133 C128 H128 76.1 . .
O123 C129 O124 106.8(7) . .
O123 C129 C131 126.9(9) . .
O124 C129 C131 116.9(8) . .
O123 C129 C130 99.5(9) . .
O124 C129 C130 104.1(9) . .
C131 C129 C130 97.7(10) . .
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 . .
C128 C132 O122 124.5(10) . .
C128 C132 C133 110.6(10) . .
O122 C132 C133 98.8(8) . .
C128 C132 H132 107.2 . .
O122 C132 H132 107.2 . .
C133 C132 H132 107.2 . .
O125 C133 C132 115.1(10) . .
O125 C133 C128 144.9(10) . .
C132 C133 C128 30.0(5) . .
O125 C133 H13I 108.5 . .
C132 C133 H13I 108.5 . .
C128 C133 H13I 89.0 . .
O125 C133 H13J 108.5 . .
C132 C133 H13J 108.5 . .
C128 C133 H13J 94.0 . .
H13I C133 H13J 107.5 . .
C133 O125 Si12 127.8(9) . .
C133 O125 SiA2 159.1(10) . .
Si12 O125 SiA2 36.4(4) . .
O125 Si12 C136 112.1(10) . .
O125 Si12 C135 107.7(8) . .
C136 Si12 C135 107.2(11) . .
O125 Si12 C134 110.4(11) . .
C136 Si12 C134 103.9(14) . .
C135 Si12 C134 115.7(12) . .
Si12 C134 H13K 109.5 . .
Si12 C134 H13L 109.5 . .
H13K C134 H13L 109.5 . .
Si12 C134 H13M 109.5 . .
H13K C134 H13M 109.5 . .
H13L C134 H13M 109.5 . .
Si12 C135 H13N 109.5 . .
Si12 C135 H13O 109.5 . .
H13N C135 H13O 109.5 . .
Si12 C135 H13P 109.5 . .
H13N C135 H13P 109.5 . .
H13O C135 H13P 109.5 . .
C138 C136 C139 106.4(18) . .
C138 C136 C137 104.7(18) . .
C139 C136 C137 106.9(19) . .
C138 C136 Si12 115.3(17) . .
C139 C136 Si12 108.2(17) . .
C137 C136 Si12 114.8(16) . .
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 . .
O125 SiA2 C36A 107.0(11) . .
O125 SiA2 C34A 81.0(15) . .
C36A SiA2 C34A 126.8(19) . .
SiA2 C34A H34D 109.5 . .
SiA2 C34A H34E 109.5 . .
H34D C34A H34E 109.5 . .
SiA2 C34A H34F 109.5 . .
H34D C34A H34F 109.5 . .
H34E C34A H34F 109.5 . .
C39A C36A C37A 107(2) . .
C39A C36A C38A 104(2) . .
C37A C36A C38A 97(2) . .
C39A C36A SiA2 117(2) . .
C37A C36A SiA2 125(2) . .
C38A C36A SiA2 103(2) . .
C36A C37A H37D 109.5 . .
C36A C37A H37E 109.5 . .
H37D C37A H37E 109.5 . .
C36A C37A H37F 109.5 . .
H37D C37A H37F 109.5 . .
H37E C37A H37F 109.5 . .
C36A C38A H38D 109.5 . .
C36A C38A H38E 109.5 . .
H38D C38A H38E 109.5 . .
C36A C38A H38F 109.5 . .
H38D C38A H38F 109.5 . .
H38E C38A H38F 109.5 . .
C36A C39A H39D 109.5 . .
C36A C39A H39E 109.5 . .
H39D C39A H39E 109.5 . .
C36A C39A H39F 109.5 . .
H39D C39A H39F 109.5 . .
H39E C39A H39F 109.5 . .
C144 O141 Ba2 129.6(3) . .
C144 N141 C141 124.7(5) . .
C144 N141 H141 117.7 . .
C141 N141 H141 117.7 . .
N143 C141 N142 120.6(5) . .
N143 C141 N141 122.9(6) . .
N142 C141 N141 116.5(5) . .
C146 O142 C152 108.6(5) . .
C141 N142 H14A 120.0 . .
C141 N142 H14B 120.0 . .
H14A N142 H14B 120.0 . .
N143 C142 C143 128.3(5) . .
N143 C142 N145 125.9(5) . .
C143 C142 N145 105.9(5) . .
C149 O143 C147 106.2(5) . .
C141 N143 C142 112.8(5) . .
C142 C143 C144 118.8(5) . .
C142 C143 N144 110.8(5) . .
C144 C143 N144 130.3(5) . .
C149 O144 C148 108.9(5) . .
C145 N144 C143 102.2(5) . .
O141 C144 N141 119.8(5) . .
O141 C144 C143 127.6(5) . .
N141 C144 C143 112.6(5) . .
C153 O145 Si4A 123.7(8) . .
C153 O145 Si14 130.0(7) . .
Si4A O145 Si14 34.0(3) . .
C145 N145 C142 104.8(5) . .
C145 N145 C146 124.0(5) . .
C142 N145 C146 131.1(5) . .
N144 C145 N145 116.4(6) . .
N144 C145 H145 121.8 . .
N145 C145 H145 121.8 . .
O142 C146 N145 110.9(6) . .
O142 C146 C147 106.6(5) . .
N145 C146 C147 115.2(6) . .
O142 C146 H146 107.9 . .
N145 C146 H146 107.9 . .
C147 C146 H146 107.9 . .
O143 C147 C146 109.5(6) . .
O143 C147 C148 103.6(5) . .
C146 C147 C148 104.5(6) . .
O143 C147 H147 112.8 . .
C146 C147 H147 112.8 . .
C148 C147 H147 112.8 . .
O144 C148 C152 111.9(6) . .
O144 C148 C147 103.9(6) . .
C152 C148 C147 106.2(6) . .
O144 C148 H148 111.5 . .
C152 C148 H148 111.5 . .
C147 C148 H148 111.5 . .
O144 C149 O143 104.4(5) . .
O144 C149 C151 109.4(7) . .
O143 C149 C151 109.1(7) . .
O144 C149 C150 112.0(7) . .
O143 C149 C150 110.4(6) . .
C151 C149 C150 111.2(6) . .
C149 C150 H15A 109.5 . .
C149 C150 H15B 109.5 . .
H15A C150 H15B 109.5 . .
C149 C150 H15C 109.5 . .
H15A C150 H15C 109.5 . .
H15B C150 H15C 109.5 . .
C149 C151 H15D 109.5 . .
C149 C151 H15E 109.5 . .
H15D C151 H15E 109.5 . .
C149 C151 H15F 109.5 . .
H15D C151 H15F 109.5 . .
H15E C151 H15F 109.5 . .
O142 C152 C153 112.4(7) . .
O142 C152 C148 105.5(6) . .
C153 C152 C148 115.4(7) . .
O142 C152 H152 107.8 . .
C153 C152 H152 107.8 . .
C148 C152 H152 107.8 . .
O145 C153 C152 114.4(8) . .
O145 C153 H15G 108.7 . .
C152 C153 H15G 108.7 . .
O145 C153 H15H 108.7 . .
C152 C153 H15H 108.7 . .
H15G C153 H15H 107.6 . .
O145 Si14 C156 109.0(7) . .
O145 Si14 C155 109.9(7) . .
C156 Si14 C155 105.5(13) . .
O145 Si14 C154 108.5(12) . .
C156 Si14 C154 112.1(15) . .
C155 Si14 C154 111.7(13) . .
Si14 C154 H15I 109.5 . .
Si14 C154 H15J 109.5 . .
H15I C154 H15J 109.5 . .
Si14 C154 H15K 109.5 . .
H15I C154 H15K 109.5 . .
H15J C154 H15K 109.5 . .
Si14 C155 H15L 109.5 . .
Si14 C155 H15M 109.5 . .
H15L C155 H15M 109.5 . .
Si14 C155 H15N 109.5 . .
H15L C155 H15N 109.5 . .
H15M C155 H15N 109.5 . .
C157 C156 C158 105.8(15) . .
C157 C156 C159 108.7(14) . .
C158 C156 C159 108.6(17) . .
C157 C156 Si14 115.3(14) . .
C158 C156 Si14 112.1(13) . .
C159 C156 Si14 106.1(12) . .
C156 C157 H15O 109.5 . .
C156 C157 H15P 109.5 . .
H15O C157 H15P 109.5 . .
C156 C157 H15Q 109.5 . .
H15O C157 H15Q 109.5 . .
H15P C157 H15Q 109.5 . .
C156 C158 H15R 109.5 . .
C156 C158 H15S 109.5 . .
H15R C158 H15S 109.5 . .
C156 C158 H15T 109.5 . .
H15R C158 H15T 109.5 . .
H15S C158 H15T 109.5 . .
C156 C159 H15U 109.5 . .
C156 C159 H15V 109.5 . .
H15U C159 H15V 109.5 . .
C156 C159 H15W 109.5 . .
H15U C159 H15W 109.5 . .
H15V C159 H15W 109.5 . .
O145 Si4A C54A 107.7(16) . .
O145 Si4A C55A 113(2) . .
C54A Si4A C55A 114(3) . .
O145 Si4A C56A 97.4(10) . .
C54A Si4A C56A 125.1(19) . .
C55A Si4A C56A 98(3) . .
Si4A C54A H54A 109.5 . .
Si4A C54A H54B 109.5 . .
H54A C54A H54B 109.5 . .
Si4A C54A H54C 109.5 . .
H54A C54A H54C 109.5 . .
H54B C54A H54C 109.5 . .
Si4A C55A H55A 109.5 . .
Si4A C55A H55B 109.5 . .
H55A C55A H55B 109.5 . .
Si4A C55A H55C 109.5 . .
H55A C55A H55C 109.5 . .
H55B C55A H55C 109.5 . .
C57A C56A C58A 111(2) . .
C57A C56A C59A 106(2) . .
C58A C56A C59A 100(2) . .
C57A C56A Si4A 115.2(19) . .
C58A C56A Si4A 114.4(17) . .
C59A C56A Si4A 109(2) . .
C56A C57A H57A 109.5 . .
C56A C57A H57B 109.5 . .
H57A C57A H57B 109.5 . .
C56A C57A H57C 109.5 . .
H57A C57A H57C 109.5 . .
H57B C57A H57C 109.5 . .
C56A C58A H58A 109.5 . .
C56A C58A H58B 109.5 . .
H58A C58A H58B 109.5 . .
C56A C58A H58C 109.5 . .
H58A C58A H58C 109.5 . .
H58B C58A H58C 109.5 . .
C56A C59A H59A 109.5 . .
C56A C59A H59B 109.5 . .
H59A C59A H59B 109.5 . .
C56A C59A H59C 109.5 . .
H59A C59A H59C 109.5 . .
H59B C59A H59C 109.5 . .
O201 C201 C202 124.9(6) . .
O201 C201 C206 123.6(6) . .
C202 C201 C206 111.4(5) . .
O202 N202 O203 122.3(6) . .
O202 N202 C202 118.7(6) . .
O203 N202 C202 118.9(6) . .
C203 C202 C201 125.1(6) . .
C203 C202 N202 116.2(6) . .
C201 C202 N202 118.6(5) . .
C204 C203 C202 120.8(6) . .
C204 C203 H203 119.6 . .
C202 C203 H203 119.6 . .
C203 C204 C205 119.1(6) . .
C203 C204 H204 120.4 . .
C205 C204 H204 120.4 . .
C206 C205 C204 120.2(7) . .
C206 C205 H205 119.9 . .
C204 C205 H205 119.9 . .
O205 N206 O204 121.7(6) . .
O205 N206 C206 119.7(7) . .
O204 N206 C206 118.3(7) . .
C205 C206 N206 117.4(6) . .
C205 C206 C201 123.0(6) . .
N206 C206 C201 119.6(6) . .
O211 C211 C216 126.1(7) . .
O211 C211 C212 123.3(6) . .
C216 C211 C212 110.6(6) . .
O213 N212 O212 120.8(9) . .
O213 N212 C212 118.4(9) . .
O212 N212 C212 120.8(8) . .
C213 C212 N212 119.4(8) . .
C213 C212 C211 123.3(8) . .
N212 C212 C211 117.3(6) . .
C214 C213 C212 123.2(10) . .
C214 C213 H213 118.4 . .
C212 C213 H213 118.4 . .
C213 C214 C215 117.8(9) . .
C213 C214 H214 121.1 . .
C215 C214 H214 121.1 . .
C214 C215 C216 120.2(9) . .
C214 C215 H215 119.9 . .
C216 C215 H215 119.9 . .
C215 C216 C211 124.6(9) . .
C215 C216 N216 115.8(8) . .
C211 C216 N216 119.6(7) . .
O215 N216 O214 123.4(10) . .
O215 N216 C216 119.4(8) . .
O214 N216 C216 117.1(9) . .
N301 C301 C302 180(6) . .
C301 C302 H30D 109.5 . .
C301 C302 H30E 109.5 . .
H30D C302 H30E 109.5 . .
C301 C302 H30F 109.5 . .
H30D C302 H30F 109.5 . .
H30E C302 H30F 109.5 . .
N311 C311 C312 163(4) . .
C311 C312 H31D 109.5 . .
C311 C312 H31E 109.5 . .
H31D C312 H31E 109.5 . .
C311 C312 H31F 109.5 . .
H31D C312 H31F 109.5 . .
H31E C312 H31F 109.5 . .
N315 C315 C316 168(5) . .
C315 C316 H31G 109.5 . .
C315 C316 H31H 109.5 . .
H31G C316 H31H 109.5 . .
C315 C316 H31I 109.5 . .
H31G C316 H31I 109.5 . .
H31H C316 H31I 109.5 . .
C321 C320 N320 174(3) . .
C320 C321 H32A 109.5 . .
C320 C321 H32B 109.5 . .
H32A C321 H32B 109.5 . .
C320 C321 H32C 109.5 . .
H32A C321 H32C 109.5 . .
H32B C321 H32C 109.5 . .
N325 C325 C326 159(4) . .
N330 C330 C331 151(4) . .
C330 C331 H33C 109.5 . .
C330 C331 H33D 109.5 . .
H33C C331 H33D 109.5 . .
C330 C331 H33E 109.5 . .
H33C C331 H33E 109.5 . .
H33D C331 H33E 109.5 . .
N335 C335 C336 162(8) . .
C335 C336 H33F 109.5 . .
C335 C336 H33G 109.5 . .
H33F C336 H33G 109.5 . .
C335 C336 H33H 109.5 . .
H33F C336 H33H 109.5 . .
H33G C336 H33H 109.5 . .
N340 C340 C341 159(5) . .
C340 C341 H34G 109.5 . .
C340 C341 H34H 109.5 . .
H34G C341 H34H 109.5 . .
C340 C341 H34I 109.5 . .
H34G C341 H34I 109.5 . .
H34H C341 H34I 109.5 . .
N345 C345 C346 146(8) . .
C345 C346 H34J 109.5 . .
C345 C346 H34K 109.5 . .
H34J C346 H34K 109.5 . .
C345 C346 H34L 109.5 . .
H34J C346 H34L 109.5 . .
H34K C346 H34L 109.5 . .
C351 C350 N350 146(4) . .
C350 C351 H35G 109.5 . .
C350 C351 H35H 109.5 . .
H35G C351 H35H 109.5 . .
C350 C351 H35I 109.5 . .
H35G C351 H35I 109.5 . .
H35H C351 H35I 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 O61 2.689(4) 6
Ba1 O61 2.689(4) .
Ba1 O41 2.741(4) 6
Ba1 O41 2.741(4) .
Ba1 O1 2.752(4) 6
Ba1 O1 2.752(4) .
Ba1 O21 2.773(4) 6
Ba1 O21 2.773(4) .
C1 N3 1.315(8) .
C1 N2 1.329(8) .
C1 N1 1.383(7) .
N1 C4 1.383(7) .
N1 H1 0.8600 .
O1 C4 1.244(7) .
C2 N3 1.345(8) .
C2 C3 1.363(8) .
C2 N5 1.390(8) .
N2 H2A 0.8600 .
N2 H2B 0.8600 .
O2 C6 1.371(9) .
O2 C12 1.423(9) .
C3 N4 1.384(8) .
C3 C4 1.415(8) .
O3 C9 1.400(9) .
O3 C7 1.478(9) .
N4 C5 1.315(8) .
O4 C9 1.412(13) .
O4 C8 1.432(9) .
C5 N5 1.360(8) .
C5 H5 0.9300 .
N5 C6 1.481(8) .
O5 C13 1.398(12) .
O5 Si1 1.629(9) .
C6 C7 1.554(11) .
C6 H6 0.9800 .
C7 C8 1.498(11) .
C7 H7 0.9800 .
C8 C12 1.519(13) .
C8 H8 0.9800 .
C9 C10 1.462(13) .
C9 C11 1.55(2) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 C13 1.551(15) .
C12 H12 0.9800 .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
Si1 C16 1.82(2) .
Si1 C15 1.837(17) .
Si1 C14 1.862(16) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 C18 1.498(19) .
C16 C17 1.55(2) .
C16 C19 1.57(2) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C21 N22 1.318(7) .
C21 N23 1.327(7) .
C21 N21 1.364(7) .
N21 C24 1.396(7) .
N21 H21 0.8600 .
O21 C24 1.250(7) .
C22 N23 1.369(8) .
C22 C23 1.373(8) .
C22 N25 1.385(8) .
N22 H22A 0.8600 .
N22 H22B 0.8600 .
O22 C26 1.416(11) .
O22 C32 1.526(15) .
C23 N24 1.387(7) .
C23 C24 1.400(8) .
O23 C28 1.393(10) .
O23 C29 1.402(14) .
N24 C25 1.295(8) .
O24 C27 1.384(8) .
O24 C29 1.469(11) .
C25 N25 1.392(8) .
C25 H25 0.9300 .
N25 C26 1.475(8) .
O25 C33 1.211(18) .
O25 Si21 1.712(14) .
C26 C27 1.531(11) .
C26 H26 0.9800 .
C27 C28 1.507(11) .
C27 H27 0.9800 .
C28 C32 1.460(17) .
C28 H28 0.9800 .
C29 C31 1.526(16) .
C29 C30 1.529(18) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 C33 1.60(2) .
C32 H32 0.9800 .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
Si21 C36 1.69(3) .
Si21 C35 1.99(3) .
Si21 C34 2.01(2) .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 C38 1.56(2) .
C36 C39 1.61(2) .
C36 C37 1.64(2) .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C41 N42 1.318(7) .
C41 N43 1.341(7) .
C41 N41 1.379(7) .
N41 C44 1.389(7) .
N41 H41 0.8600 .
O41 C44 1.259(6) .
C42 N43 1.333(7) .
C42 C43 1.383(8) .
C42 N45 1.384(7) .
N42 H42A 0.8600 .
N42 H42B 0.8600 .
O42 C46 1.433(8) .
O42 C52 1.438(9) .
C43 N44 1.381(7) .
C43 C44 1.398(8) .
O43 C47 1.406(8) .
O43 C49 1.422(10) .
N44 C45 1.297(8) .
O44 C48 1.387(9) .
O44 C49 1.396(12) .
C45 N45 1.410(8) .
C45 H45 0.9300 .
N45 C46 1.447(8) .
O45 C53 1.414(10) .
O45 Si41 1.652(5) .
C46 C47 1.511(11) .
C46 H46 0.9800 .
C47 C48 1.554(10) .
C47 H47 0.9800 .
C48 C52 1.492(11) .
C48 H48 0.9800 .
C49 C51 1.471(14) .
C49 C50 1.574(14) .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C52 C53 1.480(10) .
C52 H52 0.9800 .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
Si41 C56 1.771(14) .
Si41 C54 1.816(12) .
Si41 C55 1.871(11) .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
C56 C58 1.510(19) .
C56 C57 1.554(17) .
C56 C59 1.574(16) .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
C61 N63 1.315(7) .
C61 N62 1.320(7) .
C61 N61 1.396(7) .
N61 C64 1.384(7) .
N61 H61 0.8600 .
O61 C64 1.248(7) .
C62 N63 1.339(7) .
C62 N65 1.371(7) .
C62 C63 1.387(8) .
N62 H62A 0.8600 .
N62 H62B 0.8600 .
O62 C66 1.422(7) .
O62 C72 1.463(7) .
C63 N64 1.385(7) .
C63 C64 1.411(8) .
O63 C67 1.409(7) .
O63 C69 1.419(9) .
N64 C65 1.313(7) .
O64 C69 1.408(10) .
O64 C68 1.423(8) .
C65 N65 1.384(7) .
C65 H65 0.9300 .
N65 C66 1.457(7) .
O65 C73 1.429(8) .
O65 Si61 1.652(4) .
C66 C67 1.537(9) .
C66 H66 0.9800 .
C67 C68 1.499(9) .
C67 H67 0.9800 .
C68 C72 1.504(10) .
C68 H68 0.9800 .
C69 C70 1.473(14) .
C69 C71 1.498(12) .
C70 H70A 0.9600 .
C70 H70B 0.9600 .
C70 H70C 0.9600 .
C71 H71A 0.9600 .
C71 H71B 0.9600 .
C71 H71C 0.9600 .
C72 C73 1.513(9) .
C72 H72 0.9800 .
C73 H73A 0.9700 .
C73 H73B 0.9700 .
Si61 C75 1.838(8) .
Si61 C74 1.845(8) .
Si61 C76 1.888(8) .
C74 H74A 0.9600 .
C74 H74B 0.9600 .
C74 H74C 0.9600 .
C75 H75A 0.9600 .
C75 H75B 0.9600 .
C75 H75C 0.9600 .
C76 C78 1.500(12) .
C76 C77 1.514(13) .
C76 C79 1.522(11) .
C77 H77A 0.9600 .
C77 H77B 0.9600 .
C77 H77C 0.9600 .
C78 H78A 0.9600 .
C78 H78B 0.9600 .
C78 H78C 0.9600 .
C79 H79A 0.9600 .
C79 H79B 0.9600 .
C79 H79C 0.9600 .
Ba2 O81 2.709(4) .
Ba2 O81 2.709(4) 6
Ba2 O101 2.734(4) .
Ba2 O101 2.734(4) 6
Ba2 O121 2.734(4) .
Ba2 O121 2.734(4) 6
Ba2 O141 2.774(4) 6
Ba2 O141 2.774(4) .
O81 C84 1.247(6) .
N81 C84 1.379(7) .
N81 C81 1.385(7) .
N81 H81 0.8600 .
C81 N82 1.309(7) .
C81 N83 1.321(7) .
O82 C86 1.424(7) .
O82 C92 1.445(7) .
N82 H82A 0.8600 .
N82 H82B 0.8600 .
C82 N83 1.352(7) .
C82 C83 1.364(8) .
C82 N85 1.391(7) .
O83 C87 1.385(8) .
O83 C89 1.416(9) .
C83 N84 1.392(7) .
C83 C84 1.429(8) .
O84 C88 1.398(10) .
O84 C89 1.420(11) .
N84 C85 1.317(7) .
N85 C85 1.366(7) .
N85 C86 1.419(7) .
O85 C93 1.382(10) .
O85 Si81 1.642(6) .
C85 H85 0.9300 .
C86 C87 1.542(9) .
C86 H86 0.9800 .
C87 C88 1.538(9) .
C87 H87 0.9800 .
C88 C92 1.484(10) .
C88 H88 0.9800 .
C89 C90 1.460(17) .
C89 C91 1.475(17) .
C90 H90A 0.9600 .
C90 H90B 0.9600 .
C90 H90C 0.9600 .
C91 H91A 0.9600 .
C91 H91B 0.9600 .
C91 H91C 0.9600 .
C92 C93 1.505(10) .
C92 H92 0.9800 .
C93 H93A 0.9700 .
C93 H93B 0.9700 .
Si81 C96A 1.61(3) .
Si81 C94 1.76(2) .
Si81 C96 1.77(2) .
Si81 C94A 1.786(19) .
Si81 C95 1.93(2) .
Si81 C95A 1.97(2) .
C94 H94A 0.9600 .
C94 H94B 0.9600 .
C94 H94C 0.9600 .
C95 H95A 0.9600 .
C95 H95B 0.9600 .
C95 H95C 0.9600 .
C96 C98 1.48(2) .
C96 C99 1.56(2) .
C96 C97 1.71(2) .
C97 H97A 0.9600 .
C97 H97B 0.9600 .
C97 H97C 0.9600 .
C98 H98A 0.9600 .
C98 H98B 0.9600 .
C98 H98C 0.9600 .
C99 H99A 0.9600 .
C99 H99B 0.9600 .
C99 H99C 0.9600 .
C94A H94D 0.9600 .
C94A H94E 0.9600 .
C94A H94F 0.9600 .
C95A H95D 0.9600 .
C95A H95E 0.9600 .
C95A H95F 0.9600 .
C96A C97A 1.60(3) .
C96A C98A 1.61(2) .
C96A C99A 1.65(3) .
C97A H97D 0.9600 .
C97A H97E 0.9600 .
C97A H97F 0.9600 .
C98A H98D 0.9600 .
C98A H98E 0.9600 .
C98A H98F 0.9600 .
C99A H99D 0.9600 .
C99A H99E 0.9600 .
C99A H99F 0.9600 .
O101 C104 1.251(6) .
N101 C104 1.381(7) .
N101 C101 1.410(7) .
N101 H101 0.8600 .
C101 N103 1.321(7) .
C101 N102 1.341(7) .
O102 C106 1.407(9) .
O102 C112 1.461(8) .
N102 H10D 0.8600 .
N102 H10E 0.8600 .
C102 N103 1.331(7) .
C102 C103 1.384(8) .
C102 N105 1.405(7) .
O103 C107 1.397(9) .
O103 C109 1.443(9) .
C103 N104 1.388(7) .
C103 C104 1.412(7) .
O104 C108 1.424(10) .
O104 C109 1.489(12) .
N104 C105 1.309(7) .
O105 C113 1.435(12) .
O105 Si10 1.635(7) .
N105 C105 1.351(7) .
N105 C106 1.457(8) .
C105 H105 0.9300 .
C106 C107 1.539(10) .
C106 H106 0.9800 .
C107 C108 1.519(10) .
C107 H107 0.9800 .
C108 C112 1.505(12) .
C108 H108 0.9800 .
C109 C111 1.463(13) .
C109 C110 1.542(13) .
C110 H11D 0.9600 .
C110 H11E 0.9600 .
C110 H11F 0.9600 .
C111 H11G 0.9600 .
C111 H11H 0.9600 .
C111 H11I 0.9600 .
C112 C113 1.469(12) .
C112 H112 0.9800 .
C113 H11J 0.9700 .
C113 H11K 0.9700 .
Si10 C116 1.66(2) .
Si10 C114 1.822(14) .
Si10 C115 1.936(12) .
C114 H11L 0.9600 .
C114 H11M 0.9600 .
C114 H11N 0.9600 .
C115 H11O 0.9600 .
C115 H11P 0.9600 .
C115 H11Q 0.9600 .
C116 C117 1.538(18) .
C116 C118 1.642(19) .
C116 C119 1.69(2) .
C117 H11R 0.9600 .
C117 H11S 0.9600 .
C117 H11T 0.9600 .
C118 H11U 0.9600 .
C118 H11V 0.9600 .
C118 H11W 0.9600 .
C119 H11$ 0.9600 .
C119 H11 0.9600 .
C119 H11P 0.9600 .
O121 C124 1.267(7) .
N121 C124 1.369(7) .
N121 C121 1.392(8) .
N121 H121 0.8600 .
C121 N123 1.314(8) .
C121 N122 1.328(8) .
O122 C132 1.530(12) .
O122 C126 1.568(11) .
N122 H12A 0.8600 .
N122 H12B 0.8600 .
C122 N123 1.324(8) .
C122 N125 1.373(8) .
C122 C123 1.386(8) .
O123 C129 1.310(10) .
O123 C128 1.521(14) .
C123 N124 1.387(8) .
C123 C124 1.418(8) .
O124 C129 1.383(8) .
O124 C127 1.402(9) .
N124 C125 1.306(8) .
N125 C125 1.370(9) .
N125 C126 1.487(8) .
C125 H125 0.9300 .
C126 C127 1.503(12) .
C126 H126 0.9800 .
C127 C128 1.531(18) .
C127 H127 0.9800 .
C128 C132 1.382(16) .
C128 C133 2.584(19) .
C128 H128 0.9800 .
C129 C131 1.413(10) .
C129 C130 1.608(13) .
C130 H13C 0.9600 .
C130 H13D 0.9600 .
C130 H13E 0.9600 .
C131 H13F 0.9600 .
C131 H13G 0.9600 .
C131 H13H 0.9600 .
C132 C133 1.750(17) .
C132 H132 0.9800 .
C133 O125 1.361(15) .
C133 H13I 0.9700 .
C133 H13J 0.9700 .
O125 Si12 1.552(9) .
O125 SiA2 1.644(14) .
Si12 C136 1.76(2) .
Si12 C135 1.795(16) .
Si12 C134 1.813(19) .
C134 H13K 0.9600 .
C134 H13L 0.9600 .
C134 H13M 0.9600 .
C135 H13N 0.9600 .
C135 H13O 0.9600 .
C135 H13P 0.9600 .
C136 C138 1.54(2) .
C136 C139 1.56(2) .
C136 C137 1.57(2) .
C137 H13Q 0.9600 .
C137 H13R 0.9600 .
C137 H13S 0.9600 .
C138 H13T 0.9600 .
C138 H13U 0.9600 .
C138 H13V 0.9600 .
C139 H13W 0.9600 .
C139 H13$ 0.9600 .
C139 H13 0.9600 .
SiA2 C36A 1.83(3) .
SiA2 C34A 2.15(4) .
C34A H34D 0.9600 .
C34A H34E 0.9600 .
C34A H34F 0.9600 .
C36A C39A 1.51(3) .
C36A C37A 1.67(2) .
C36A C38A 1.66(3) .
C37A H37D 0.9600 .
C37A H37E 0.9600 .
C37A H37F 0.9600 .
C38A H38D 0.9600 .
C38A H38E 0.9600 .
C38A H38F 0.9600 .
C39A H39D 0.9600 .
C39A H39E 0.9600 .
C39A H39F 0.9600 .
O141 C144 1.264(7) .
N141 C144 1.382(7) .
N141 C141 1.384(8) .
N141 H141 0.8600 .
C141 N143 1.316(8) .
C141 N142 1.329(8) .
O142 C146 1.413(9) .
O142 C152 1.464(9) .
N142 H14A 0.8600 .
N142 H14B 0.8600 .
C142 N143 1.348(8) .
C142 C143 1.372(8) .
C142 N145 1.393(8) .
O143 C149 1.430(9) .
O143 C147 1.430(8) .
C143 C144 1.398(8) .
C143 N144 1.403(8) .
O144 C149 1.378(9) .
O144 C148 1.422(8) .
N144 C145 1.308(8) .
O145 C153 1.372(10) .
O145 Si4A 1.619(11) .
O145 Si14 1.639(8) .
N145 C145 1.341(8) .
N145 C146 1.477(8) .
C145 H145 0.9300 .
C146 C147 1.520(10) .
C146 H146 0.9800 .
C147 C148 1.538(10) .
C147 H147 0.9800 .
C148 C152 1.499(10) .
C148 H148 0.9800 .
C149 C151 1.504(11) .
C149 C150 1.517(11) .
C150 H15A 0.9600 .
C150 H15B 0.9600 .
C150 H15C 0.9600 .
C151 H15D 0.9600 .
C151 H15E 0.9600 .
C151 H15F 0.9600 .
C152 C153 1.490(11) .
C152 H152 0.9800 .
C153 H15G 0.9700 .
C153 H15H 0.9700 .
Si14 C156 1.801(19) .
Si14 C155 1.909(15) .
Si14 C154 1.96(3) .
C154 H15I 0.9600 .
C154 H15J 0.9600 .
C154 H15K 0.9600 .
C155 H15L 0.9600 .
C155 H15M 0.9600 .
C155 H15N 0.9600 .
C156 C157 1.510(18) .
C156 C158 1.558(19) .
C156 C159 1.59(2) .
C157 H15O 0.9600 .
C157 H15P 0.9600 .
C157 H15Q 0.9600 .
C158 H15R 0.9600 .
C158 H15S 0.9600 .
C158 H15T 0.9600 .
C159 H15U 0.9600 .
C159 H15V 0.9600 .
C159 H15W 0.9600 .
Si4A C54A 1.73(4) .
Si4A C55A 1.83(5) .
Si4A C56A 1.85(3) .
C54A H54A 0.9600 .
C54A H54B 0.9600 .
C54A H54C 0.9600 .
C55A H55A 0.9600 .
C55A H55B 0.9600 .
C55A H55C 0.9600 .
C56A C57A 1.50(2) .
C56A C58A 1.58(2) .
C56A C59A 1.62(3) .
C57A H57A 0.9600 .
C57A H57B 0.9600 .
C57A H57C 0.9600 .
C58A H58A 0.9600 .
C58A H58B 0.9600 .
C58A H58C 0.9600 .
C59A H59A 0.9600 .
C59A H59B 0.9600 .
C59A H59C 0.9600 .
O201 C201 1.230(7) .
C201 C202 1.418(9) .
C201 C206 1.466(9) .
O202 N202 1.218(8) .
N202 O203 1.227(8) .
N202 C202 1.442(9) .
C202 C203 1.396(9) .
C203 C204 1.350(11) .
C203 H203 0.9300 .
O204 N206 1.245(8) .
C204 C205 1.405(11) .
C204 H204 0.9300 .
O205 N206 1.228(8) .
C205 C206 1.401(10) .
C205 H205 0.9300 .
N206 C206 1.422(9) .
O211 C211 1.257(7) .
C211 C216 1.422(11) .
C211 C212 1.458(10) .
O212 N212 1.207(11) .
N212 O213 1.181(10) .
N212 C212 1.450(11) .
C212 C213 1.355(11) .
C213 C214 1.346(15) .
C213 H213 0.9300 .
O214 N216 1.179(11) .
C214 C215 1.383(15) .
C214 H214 0.9300 .
C215 C216 1.393(11) .
C215 H215 0.9300 .
O215 N216 1.160(10) .
C216 N216 1.469(12) .
N301 C301 1.07(5) .
C301 C302 1.31(4) .
C302 H30D 0.9600 .
C302 H30E 0.9600 .
C302 H30F 0.9600 .
N311 C311 1.174(18) .
C311 C312 1.26(2) .
C312 H31D 0.9600 .
C312 H31E 0.9600 .
C312 H31F 0.9600 .
N315 C315 1.32(3) .
C315 C316 1.50(3) .
C316 H31G 0.9600 .
C316 H31H 0.9600 .
C316 H31I 0.9600 .
N320 C320 1.15(3) .
C320 C321 1.08(3) .
C321 H32A 0.9600 .
C321 H32B 0.9600 .
C321 H32C 0.9600 .
N325 C325 1.17(4) .
C325 C326 1.57(4) .
C326 H32D 0.9600 .
C326 H32E 0.9600 .
C326 H32F 0.9600 .
N330 C330 1.19(2) .
C330 C331 1.27(2) .
C331 H33C 0.9600 .
C331 H33D 0.9600 .
C331 H33E 0.9600 .
N335 C335 1.32(4) .
C335 C336 1.47(4) .
C336 H33F 0.9600 .
C336 H33G 0.9600 .
C336 H33H 0.9600 .
N340 C340 1.24(3) .
C340 C341 1.36(3) .
C341 H34G 0.9600 .
C341 H34H 0.9600 .
C341 H34I 0.9600 .
N345 C345 1.23(4) .
C345 C346 1.34(4) .
C346 H34J 0.9600 .
C346 H34K 0.9600 .
C346 H34L 0.9600 .
N350 C350 1.35(3) .
C350 C351 1.33(3) .
C351 H35G 0.9600 .
C351 H35H 0.9600 .
C351 H35I 0.9600 .
O347 O348 1.64(6) .
O356 O357 1.84(6) .
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 O21 0.86 2.09 2.913(6) 161.2 .
N2 H2A O45 0.86 2.16 2.896(7) 144.1 .
N2 H2B N24 0.86 2.04 2.875(8) 162.2 .
N21 H21 O1 0.86 2.01 2.836(6) 161.4 6
N22 H22A O65 0.86 2.36 3.028(6) 134.4 .
N22 H22B N4 0.86 2.04 2.895(7) 169.9 6
N41 H41 O61 0.86 2.10 2.924(6) 160.1 .
N42 H42A O211 0.86 2.23 2.900(7) 134.1 6
N42 H42A O215 0.86 2.25 3.040(9) 152.2 6
N42 H42B N64 0.86 2.09 2.945(7) 172.5 .
N61 H61 O41 0.86 2.08 2.917(6) 164.8 6
N62 H62A O201 0.86 2.23 2.941(7) 140.3 5_665
N62 H62A O202 0.86 2.27 3.005(7) 142.8 5_665
N62 H62B N44 0.86 2.15 2.987(7) 162.9 6
N81 H81 O101 0.86 2.10 2.922(6) 160.2 .
N82 H82A O211 0.86 2.30 3.025(7) 142.2 .
N82 H82A O212 0.86 2.33 3.063(8) 143.4 .
N82 H82B N104 0.86 2.08 2.928(7) 168.5 .
N101 H101 O81 0.86 2.09 2.914(6) 160.6 6
N102 H10D O201 0.86 2.20 2.893(7) 138.0 5_665
N102 H10D O205 0.86 2.44 3.160(7) 142.1 5_665
N102 H10E N84 0.86 2.06 2.908(7) 169.9 6
N121 H121 O141 0.86 2.02 2.842(5) 159.6 .
N122 H12A O105 0.86 2.37 3.199(8) 161.0 .
N122 H12B N144 0.86 2.06 2.908(7) 168.7 .
N141 H141 O121 0.86 2.07 2.899(6) 161.5 6
N142 H14A O85 0.86 2.19 2.999(7) 156.4 6
N142 H14B N124 0.86 2.03 2.877(8) 166.2 6
