#------------------------------------------------------------------------------
#$Date: 2021-01-04 05:10:29 +0200 (Mon, 04 Jan 2021) $
#$Revision: 260422 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/53/4135396.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_4135396
loop_
_publ_author_name
'Heitkemper, Tobias'
'Sarcevic, Julijan'
'Sindlinger, Christian P.'
_publ_section_title
;
 A Neutral Silicon(II) Half-Sandwich Compound.
;
_journal_issue                   51
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              21304
_journal_page_last               21309
_journal_paper_doi               10.1021/jacs.0c11904
_journal_volume                  142
_journal_year                    2020
_chemical_formula_sum            'C148 H192 Al2 B2 Cl8 F72 O10 Si6'
_chemical_formula_weight         4026.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 91.637(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   46.461(2)
_cell_length_b                   19.6539(9)
_cell_length_c                   20.1080(9)
_cell_measurement_reflns_used    9040
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.15
_cell_measurement_theta_min      2.46
_cell_volume                     18353.9(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            240555
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         1.125
_exptl_absorpt_coefficient_mu    0.297
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6431
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_description       block
_exptl_crystal_F_000             8256
_exptl_crystal_size_max          0.435
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.134
_refine_diff_density_max         1.483
_refine_diff_density_min         -1.192
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2938
_refine_ls_number_reflns         36138
_refine_ls_number_restraints     4361
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0906
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1237P)²+75.5200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2419
_refine_ls_wR_factor_ref         0.2611
_reflns_Friedel_coverage         0.000
_reflns_number_gt                28122
_reflns_number_total             36138
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c11904_si_004.cif
_cod_data_source_block           sad_p21c_final
_cod_depositor_comments
'Adding full bibliography for 4135395--4135397.cif.'
_cod_original_cell_volume        18354.0(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4135396
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.882
_shelx_estimated_absorpt_t_max   0.961
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C3 C 0.59631(8) 0.9428(2) 0.78108(17) 0.0195(8) Uani 1 1 d . . . . .
Si3 Si 0.61062(2) 0.79698(5) 0.74310(5) 0.0212(2) Uani 1 1 d . . . . .
Si5 Si 0.85884(2) -0.10097(6) 0.33934(5) 0.0227(2) Uani 1 1 d . . . . .
C5 C 0.67623(12) 1.0579(3) 0.6317(3) 0.0507(15) Uani 1 1 d . . . . .
H5A H 0.671130 1.022528 0.599088 0.076 Uiso 1 1 calc R U . . .
H5B H 0.689633 1.039162 0.665452 0.076 Uiso 1 1 calc R U . . .
H5C H 0.685365 1.096094 0.609131 0.076 Uiso 1 1 calc R U . . .
C6 C 0.65231(12) 1.1527(2) 0.7373(2) 0.0387(11) Uani 1 1 d . . . . .
H6A H 0.635052 1.164139 0.761932 0.058 Uiso 1 1 calc R U . . .
H6B H 0.659715 1.193831 0.716157 0.058 Uiso 1 1 calc R U . . .
H6C H 0.667049 1.134209 0.768130 0.058 Uiso 1 1 calc R U . . .
Si6 Si 0.88882(2) 0.19150(6) 0.26768(5) 0.0222(2) Uani 1 1 d . . . . .
C9 C 0.63408(10) 0.7531(2) 0.8067(2) 0.0317(9) Uani 1 1 d . . . . .
H9A H 0.627999 0.765609 0.851299 0.048 Uiso 1 1 calc R U . . .
H9B H 0.654138 0.766942 0.801180 0.048 Uiso 1 1 calc R U . . .
H9C H 0.632416 0.703742 0.800862 0.048 Uiso 1 1 calc R U . . .
C8 C 0.62357(11) 0.7746(2) 0.6589(2) 0.0355(10) Uani 1 1 d . . . . .
H8A H 0.611553 0.797444 0.624896 0.053 Uiso 1 1 calc R U . . .
H8B H 0.622365 0.725220 0.652575 0.053 Uiso 1 1 calc R U . . .
H8C H 0.643609 0.789321 0.655109 0.053 Uiso 1 1 calc R U . . .
C7 C 0.61815(11) 1.1269(3) 0.6087(2) 0.0383(11) Uani 1 1 d . . . . .
H7A H 0.604009 1.155426 0.630713 0.057 Uiso 1 1 calc R U . . .
H7B H 0.608144 1.090699 0.583654 0.057 Uiso 1 1 calc R U . . .
H7C H 0.629205 1.154751 0.578088 0.057 Uiso 1 1 calc R U . . .
C10 C 0.57246(10) 0.7687(2) 0.7486(2) 0.0337(10) Uani 1 1 d . . . . .
H10A H 0.560645 0.792128 0.714524 0.051 Uiso 1 1 calc R U . . .
H10B H 0.565356 0.779681 0.792730 0.051 Uiso 1 1 calc R U . . .
H10C H 0.571312 0.719462 0.741351 0.051 Uiso 1 1 calc R U . . .
C11 C 0.67377(10) 0.9886(2) 0.8556(2) 0.0316(10) Uani 1 1 d . . . . .
H11A H 0.692962 1.006169 0.869626 0.038 Uiso 1 1 calc R U . . .
H11B H 0.661602 1.027840 0.842119 0.038 Uiso 1 1 calc R U . . .
C12 C 0.66063(14) 0.9533(3) 0.9124(3) 0.0546(15) Uani 1 1 d . . . . .
H12A H 0.660005 0.984359 0.950479 0.082 Uiso 1 1 calc R U . . .
H12B H 0.672189 0.913256 0.924594 0.082 Uiso 1 1 calc R U . . .
H12C H 0.641028 0.939025 0.899732 0.082 Uiso 1 1 calc R U . . .
C13 C 0.70412(10) 0.9021(3) 0.7973(3) 0.0419(12) Uani 1 1 d . . . . .
H13A H 0.701066 0.859804 0.771301 0.050 Uiso 1 1 calc R U . . .
H13B H 0.709803 0.889242 0.843464 0.050 Uiso 1 1 calc R U . . .
C15 C 0.59570(8) 0.9502(2) 0.56843(19) 0.0203(8) Uani 1 1 d . . . . .
H15 H 0.615365 0.962699 0.565339 0.024 Uiso 1 1 calc R U . . .
C14 C 0.72747(11) 0.9431(3) 0.7675(3) 0.0513(14) Uani 1 1 d . . . . .
H14A H 0.745475 0.917160 0.769351 0.077 Uiso 1 1 calc R U . . .
H14B H 0.730028 0.985586 0.792580 0.077 Uiso 1 1 calc R U . . .
H14C H 0.722238 0.953642 0.721105 0.077 Uiso 1 1 calc R U . . .
C16 C 0.58410(8) 0.94226(19) 0.63133(18) 0.0190(7) Uani 1 1 d . . . . .
C17 C 0.57918(8) 0.94016(19) 0.50963(19) 0.0206(8) Uani 1 1 d . . . . .
C18 C 0.59258(9) 0.9521(2) 0.44161(19) 0.0255(9) Uani 1 1 d . . . . .
C19 C 0.59673(12) 1.0287(3) 0.4319(2) 0.0410(12) Uani 1 1 d . . . . .
H19A H 0.604710 1.037135 0.388034 0.061 Uiso 1 1 calc R U . . .
H19B H 0.610026 1.046215 0.466516 0.061 Uiso 1 1 calc R U . . .
H19C H 0.578124 1.051825 0.434831 0.061 Uiso 1 1 calc R U . . .
O1 O 0.67690(6) 0.94220(15) 0.79749(15) 0.0285(6) Uani 1 1 d . . . . .
Al1 Al 0.75804(3) 0.73254(6) 0.56498(5) 0.0204(2) Uani 1 1 d . . . . .
B1 B 0.60388(9) 0.9505(2) 0.6947(2) 0.0187(8) Uani 1 1 d . . . . .
C1 C 0.62854(8) 1.01140(19) 0.71665(18) 0.0199(8) Uani 1 1 d . . . . .
Si1 Si 0.64927(2) 0.93494(6) 0.73386(5) 0.0199(2) Uani 1 1 d . . . . .
C20 C 0.62193(9) 0.9162(3) 0.4384(2) 0.0340(10) Uani 1 1 d . . . . .
H20A H 0.629433 0.921109 0.393568 0.051 Uiso 1 1 calc R U . . .
H20B H 0.619617 0.867845 0.448685 0.051 Uiso 1 1 calc R U . . .
H20C H 0.635430 0.936903 0.470801 0.051 Uiso 1 1 calc R U . . .
C24 C 0.50620(9) 0.8932(2) 0.5838(2) 0.0305(10) Uani 1 1 d . . . . .
C23 C 0.53798(8) 0.9127(2) 0.5772(2) 0.0228(8) Uani 1 1 d . . . . .
C22 C 0.55054(9) 0.9215(2) 0.5159(2) 0.0232(8) Uani 1 1 d . . . . .
H22 H 0.539076 0.914351 0.476665 0.028 Uiso 1 1 calc R U . . .
C21 C 0.57371(10) 0.9242(3) 0.3839(2) 0.0388(12) Uani 1 1 d . . . . .
H21A H 0.583013 0.933298 0.341640 0.058 Uiso 1 1 calc R U . . .
H21B H 0.554839 0.946518 0.383746 0.058 Uiso 1 1 calc R U . . .
H21C H 0.571225 0.875036 0.389338 0.058 Uiso 1 1 calc R U . . .
C25 C 0.50332(9) 0.8343(2) 0.6322(2) 0.0264(9) Uani 1 1 d . . . . .
H25A H 0.483023 0.821252 0.634709 0.040 Uiso 1 1 calc R U . . .
H25B H 0.510559 0.848279 0.676418 0.040 Uiso 1 1 calc R U . . .
H25C H 0.514539 0.795407 0.616856 0.040 Uiso 1 1 calc R U . . .
C27 C 0.49183(13) 0.8726(5) 0.5182(3) 0.080(3) Uani 1 1 d . . . . .
H27A H 0.472499 0.854997 0.526207 0.120 Uiso 1 1 calc R U . . .
H27B H 0.503306 0.837137 0.497152 0.120 Uiso 1 1 calc R U . . .
H27C H 0.490402 0.912241 0.488740 0.120 Uiso 1 1 calc R U . . .
C26 C 0.49012(12) 0.9542(3) 0.6108(5) 0.079(3) Uani 1 1 d . . . . .
H26A H 0.470436 0.940738 0.621109 0.119 Uiso 1 1 calc R U . . .
H26B H 0.489536 0.990509 0.577410 0.119 Uiso 1 1 calc R U . . .
H26C H 0.500053 0.970637 0.651363 0.119 Uiso 1 1 calc R U . . .
C28 C 0.55514(8) 0.9236(2) 0.63458(19) 0.0218(8) Uani 1 1 d . . . . .
H28 H 0.546867 0.918179 0.676923 0.026 Uiso 1 1 calc R U . . .
C29 C 0.58495(8) 1.06991(19) 0.77470(18) 0.0200(8) Uani 1 1 d . . . . .
O2 O 0.82173(6) 0.04535(14) 0.21803(13) 0.0232(6) Uani 1 1 d . . . . .
Al2 Al 0.73715(3) 0.23109(6) 0.43324(6) 0.0232(3) Uani 1 1 d . . . . .
B2 B 0.89663(9) 0.0378(2) 0.3151(2) 0.0188(8) Uani 1 1 d . . . . .
Si2 Si 0.64304(2) 1.08821(6) 0.67239(6) 0.0249(2) Uani 1 1 d . . . . .
C2 C 0.60324(8) 1.00980(19) 0.75967(18) 0.0191(7) Uani 1 1 d . . . . .
C30 C 0.58602(8) 1.0936(2) 0.84015(18) 0.0203(8) Uani 1 1 d . . . . .
H30 H 0.598532 1.072210 0.871955 0.024 Uiso 1 1 calc R U . . .
C32 C 0.56951(9) 1.1748(2) 0.93129(19) 0.0252(8) Uani 1 1 d . . . . .
C31 C 0.56915(8) 1.1478(2) 0.85955(18) 0.0213(8) Uani 1 1 d . . . . .
C34 C 0.58337(12) 1.2451(3) 0.9333(2) 0.0402(11) Uani 1 1 d . . . . .
H34A H 0.583290 1.262831 0.978851 0.060 Uiso 1 1 calc R U . . .
H34B H 0.572465 1.275940 0.903673 0.060 Uiso 1 1 calc R U . . .
H34C H 0.603254 1.241853 0.918627 0.060 Uiso 1 1 calc R U . . .
C33 C 0.58595(11) 1.1273(3) 0.9787(2) 0.0385(11) Uani 1 1 d . . . . .
H33A H 0.584939 1.144693 1.024248 0.058 Uiso 1 1 calc R U . . .
H33B H 0.606131 1.124768 0.965989 0.058 Uiso 1 1 calc R U . . .
H33C H 0.577357 1.081768 0.976370 0.058 Uiso 1 1 calc R U . . .
C35 C 0.53845(10) 1.1799(2) 0.9552(2) 0.0326(10) Uani 1 1 d . . . . .
H35A H 0.538667 1.194916 1.001674 0.049 Uiso 1 1 calc R U . . .
H35B H 0.529188 1.135185 0.951589 0.049 Uiso 1 1 calc R U . . .
H35C H 0.527692 1.212759 0.927551 0.049 Uiso 1 1 calc R U . . .
C36 C 0.55092(9) 1.1781(2) 0.81081(19) 0.0242(8) Uani 1 1 d . . . . .
H36 H 0.539413 1.215715 0.823098 0.029 Uiso 1 1 calc R U . . .
C37 C 0.54908(9) 1.1549(2) 0.7451(2) 0.0243(8) Uani 1 1 d . . . . .
C38 C 0.52774(10) 1.1855(2) 0.6934(2) 0.0307(10) Uani 1 1 d . . . . .
C39 C 0.54327(12) 1.2110(3) 0.6330(2) 0.0410(11) Uani 1 1 d . . . . .
H39A H 0.529287 1.230746 0.601116 0.061 Uiso 1 1 calc R U . . .
H39B H 0.553236 1.172993 0.612072 0.061 Uiso 1 1 calc R U . . .
H39C H 0.557342 1.245753 0.646788 0.061 Uiso 1 1 calc R U . . .
C40 C 0.51011(12) 1.2437(3) 0.7215(2) 0.0449(13) Uani 1 1 d . . . . .
H40A H 0.497081 1.261682 0.686577 0.067 Uiso 1 1 calc R U . . .
H40B H 0.523090 1.279833 0.737394 0.067 Uiso 1 1 calc R U . . .
H40C H 0.498842 1.226856 0.758519 0.067 Uiso 1 1 calc R U . . .
C41 C 0.50601(12) 1.1299(3) 0.6711(3) 0.0426(12) Uani 1 1 d . . . . .
H41A H 0.492957 1.148195 0.636374 0.064 Uiso 1 1 calc R U . . .
H41B H 0.494857 1.115467 0.709242 0.064 Uiso 1 1 calc R U . . .
H41C H 0.516443 1.090787 0.653513 0.064 Uiso 1 1 calc R U . . .
C42 C 0.56677(9) 1.1002(2) 0.72743(19) 0.0223(8) Uani 1 1 d . . . . .
H42 H 0.566273 1.083814 0.682956 0.027 Uiso 1 1 calc R U . . .
C45 C 0.52313(10) 0.9378(2) 0.8627(2) 0.0293(9) Uani 1 1 d . . . . .
C44 C 0.54438(9) 0.9530(2) 0.8173(2) 0.0235(8) Uani 1 1 d . . . . .
H44 H 0.539955 0.982724 0.781160 0.028 Uiso 1 1 calc R U . . .
C43 C 0.57198(9) 0.9255(2) 0.82395(19) 0.0216(8) Uani 1 1 d . . . . .
C46 C 0.49296(10) 0.9689(2) 0.8555(2) 0.0360(10) Uani 1 1 d D U . . .
C47 C 0.48120(17) 0.9616(4) 0.7770(4) 0.0318(19) Uani 0.555(8) 1 d D U P A 1
H47A H 0.461288 0.977908 0.773002 0.048 Uiso 0.555(8) 1 calc R U P A 1
H47B H 0.481981 0.913769 0.763423 0.048 Uiso 0.555(8) 1 calc R U P A 1
H47C H 0.493386 0.988851 0.748219 0.048 Uiso 0.555(8) 1 calc R U P A 1
C48 C 0.49397(18) 1.0443(4) 0.8654(5) 0.034(2) Uani 0.555(8) 1 d D U P A 1
H48A H 0.474956 1.063730 0.854860 0.051 Uiso 0.555(8) 1 calc R U P A 1
H48B H 0.508184 1.064136 0.835980 0.051 Uiso 0.555(8) 1 calc R U P A 1
H48C H 0.499418 1.054352 0.911773 0.051 Uiso 0.555(8) 1 calc R U P A 1
C49 C 0.46869(17) 0.9344(5) 0.8918(5) 0.043(3) Uani 0.555(8) 1 d D U P A 1
H49A H 0.450199 0.953873 0.876871 0.065 Uiso 0.555(8) 1 calc R U P A 1
H49B H 0.471399 0.941539 0.939844 0.065 Uiso 0.555(8) 1 calc R U P A 1
H49C H 0.468831 0.885507 0.882233 0.065 Uiso 0.555(8) 1 calc R U P A 1
C47B C 0.4852(2) 0.9899(5) 0.9323(4) 0.037(3) Uani 0.445(8) 1 d D U P A 2
H47D H 0.466647 1.013399 0.932259 0.055 Uiso 0.445(8) 1 calc R U P A 2
H47E H 0.500268 1.020032 0.950662 0.055 Uiso 0.445(8) 1 calc R U P A 2
H47F H 0.484234 0.948680 0.959546 0.055 Uiso 0.445(8) 1 calc R U P A 2
C48B C 0.4732(2) 0.9153(6) 0.8346(7) 0.049(3) Uani 0.445(8) 1 d D U P A 2
H48D H 0.453369 0.931790 0.837114 0.073 Uiso 0.445(8) 1 calc R U P A 2
H48E H 0.475881 0.875825 0.863866 0.073 Uiso 0.445(8) 1 calc R U P A 2
H48F H 0.477067 0.902160 0.788684 0.073 Uiso 0.445(8) 1 calc R U P A 2
C49B C 0.4934(2) 1.0353(5) 0.8207(6) 0.033(2) Uani 0.445(8) 1 d D U P A 2
H49D H 0.474069 1.055271 0.820269 0.049 Uiso 0.445(8) 1 calc R U P A 2
H49E H 0.499466 1.028553 0.774921 0.049 Uiso 0.445(8) 1 calc R U P A 2
H49F H 0.506932 1.065905 0.843998 0.049 Uiso 0.445(8) 1 calc R U P A 2
Si4 Si 0.85059(2) 0.05258(5) 0.27919(5) 0.0184(2) Uani 1 1 d . . . . .
C4 C 0.61583(8) 0.8915(2) 0.75228(18) 0.0190(7) Uani 1 1 d . . . . .
C52 C 0.56485(12) 0.8172(3) 0.9813(2) 0.0465(12) Uani 1 1 d D U . . .
C53 C 0.5934(2) 0.7845(6) 0.9801(4) 0.059(2) Uani 0.615(8) 1 d D U P B 1
H53A H 0.596310 0.764873 0.936026 0.088 Uiso 0.615(8) 1 calc R U P B 1
H53B H 0.594520 0.748426 1.013744 0.088 Uiso 0.615(8) 1 calc R U P B 1
H53C H 0.608375 0.818515 0.989818 0.088 Uiso 0.615(8) 1 calc R U P B 1
C54 C 0.5578(3) 0.8466(6) 1.0474(4) 0.055(2) Uani 0.615(8) 1 d D U P B 1
H54A H 0.537213 0.857943 1.047677 0.082 Uiso 0.615(8) 1 calc R U P B 1
H54B H 0.569158 0.887951 1.055268 0.082 Uiso 0.615(8) 1 calc R U P B 1
H54C H 0.562231 0.813365 1.082442 0.082 Uiso 0.615(8) 1 calc R U P B 1
C55 C 0.5421(2) 0.7552(5) 0.9721(5) 0.062(2) Uani 0.615(8) 1 d D U P B 1
H55A H 0.522509 0.772454 0.977292 0.093 Uiso 0.615(8) 1 calc R U P B 1
H55B H 0.546257 0.720258 1.005742 0.093 Uiso 0.615(8) 1 calc R U P B 1
H55C H 0.543805 0.735502 0.927606 0.093 Uiso 0.615(8) 1 calc R U P B 1
C53B C 0.5718(4) 0.7484(6) 0.9566(6) 0.050(3) Uani 0.385(8) 1 d D U P B 2
H53D H 0.554643 0.728566 0.934704 0.076 Uiso 0.385(8) 1 calc R U P B 2
H53E H 0.578006 0.719556 0.994080 0.076 Uiso 0.385(8) 1 calc R U P B 2
H53F H 0.587276 0.751581 0.924722 0.076 Uiso 0.385(8) 1 calc R U P B 2
C54B C 0.5431(4) 0.8177(9) 1.0346(7) 0.057(3) Uani 0.385(8) 1 d D U P B 2
H54D H 0.523796 0.813012 1.014393 0.085 Uiso 0.385(8) 1 calc R U P B 2
H54E H 0.544479 0.860658 1.059154 0.085 Uiso 0.385(8) 1 calc R U P B 2
H54F H 0.546903 0.779653 1.065138 0.085 Uiso 0.385(8) 1 calc R U P B 2
C55B C 0.5928(3) 0.8482(9) 1.0148(8) 0.071(3) Uani 0.385(8) 1 d D U P B 2
H55D H 0.588924 0.894916 1.029134 0.106 Uiso 0.385(8) 1 calc R U P B 2
H55E H 0.608285 0.848432 0.982767 0.106 Uiso 0.385(8) 1 calc R U P B 2
H55F H 0.598637 0.820677 1.053555 0.106 Uiso 0.385(8) 1 calc R U P B 2
C51 C 0.55796(10) 0.8659(2) 0.9234(2) 0.0288(9) Uani 1 1 d . . . . .
C50 C 0.53055(10) 0.8940(2) 0.9153(2) 0.0302(9) Uani 1 1 d . . . . .
H50 H 0.516365 0.882921 0.946660 0.036 Uiso 1 1 calc R U . . .
C59 C 0.90297(8) 0.04641(19) 0.22873(18) 0.0185(7) Uani 1 1 d . . . . .
C58 C 0.89682(8) -0.0208(2) 0.24953(17) 0.0186(7) Uani 1 1 d . . . . .
C57 C 0.87195(8) -0.02340(19) 0.29417(17) 0.0181(7) Uani 1 1 d . . . . .
C56 C 0.57841(9) 0.8821(2) 0.87718(19) 0.0242(8) Uani 1 1 d . . . . .
H56 H 0.597196 0.863290 0.881857 0.029 Uiso 1 1 calc R U . . .
C65 C 0.92690(10) 0.2202(2) 0.2596(3) 0.0360(10) Uani 1 1 d . . . . .
H65A H 0.938923 0.199707 0.295041 0.054 Uiso 1 1 calc R U . . .
H65B H 0.927809 0.269926 0.263250 0.054 Uiso 1 1 calc R U . . .
H65C H 0.933948 0.206179 0.216214 0.054 Uiso 1 1 calc R U . . .
C64 C 0.86493(10) 0.2355(2) 0.2054(2) 0.0319(10) Uani 1 1 d . . . . .
H64A H 0.844923 0.221697 0.211669 0.048 Uiso 1 1 calc R U . . .
H64B H 0.870640 0.223160 0.160415 0.048 Uiso 1 1 calc R U . . .
H64C H 0.866651 0.284867 0.211255 0.048 Uiso 1 1 calc R U . . .
C63 C 0.88462(10) -0.1364(2) 0.4033(2) 0.0305(9) Uani 1 1 d . . . . .
H63A H 0.874464 -0.167952 0.432141 0.046 Uiso 1 1 calc R U . . .
H63B H 0.892839 -0.099148 0.430127 0.046 Uiso 1 1 calc R U . . .
H63C H 0.900106 -0.160594 0.381157 0.046 Uiso 1 1 calc R U . . .
C62 C 0.85019(11) -0.1671(2) 0.2758(2) 0.0359(10) Uani 1 1 d . . . . .
H62A H 0.842734 -0.207732 0.297658 0.054 Uiso 1 1 calc R U . . .
H62B H 0.867656 -0.178882 0.252129 0.054 Uiso 1 1 calc R U . . .
H62C H 0.835621 -0.149518 0.244023 0.054 Uiso 1 1 calc R U . . .
C61 C 0.82509(11) -0.0743(3) 0.3801(3) 0.0409(12) Uani 1 1 d . . . . .
H61A H 0.816328 -0.113869 0.401269 0.061 Uiso 1 1 calc R U . . .
H61B H 0.811598 -0.055468 0.346584 0.061 Uiso 1 1 calc R U . . .
H61C H 0.829605 -0.039692 0.413853 0.061 Uiso 1 1 calc R U . . .
C60 C 0.88353(8) 0.09686(19) 0.25817(18) 0.0182(7) Uani 1 1 d . . . . .
C69 C 0.82533(9) 0.0016(2) 0.1583(2) 0.0289(9) Uani 1 1 d . . . . .
H69A H 0.806138 -0.012094 0.140303 0.035 Uiso 1 1 calc R U . . .
H69B H 0.835963 -0.040153 0.171370 0.035 Uiso 1 1 calc R U . . .
C68 C 0.79188(9) 0.0721(2) 0.2281(2) 0.0303(9) Uani 1 1 d . . . . .
H68A H 0.778134 0.033609 0.228732 0.036 Uiso 1 1 calc R U . . .
H68B H 0.791244 0.095651 0.271508 0.036 Uiso 1 1 calc R U . . .
C67 C 0.78314(12) 0.1205(3) 0.1735(3) 0.0461(13) Uani 1 1 d . . . . .
H67A H 0.763759 0.137886 0.181417 0.069 Uiso 1 1 calc R U . . .
H67B H 0.783194 0.096817 0.130663 0.069 Uiso 1 1 calc R U . . .
H67C H 0.796758 0.158603 0.172857 0.069 Uiso 1 1 calc R U . . .
C66 C 0.87719(11) 0.2129(2) 0.3532(2) 0.0361(10) Uani 1 1 d . . . . .
H66A H 0.857290 0.197830 0.358662 0.054 Uiso 1 1 calc R U . . .
H66B H 0.878382 0.262222 0.359952 0.054 Uiso 1 1 calc R U . . .
H66C H 0.889798 0.189900 0.386040 0.054 Uiso 1 1 calc R U . . .
C99 C 0.92685(8) 0.0647(2) 0.18400(18) 0.0206(8) Uani 1 1 d . . . . .
C98 C 0.91093(9) -0.1077(2) 0.16905(19) 0.0238(8) Uani 1 1 d . . . . .
H98 H 0.896986 -0.087899 0.139463 0.029 Uiso 1 1 calc R U . . .
C97 C 0.89794(14) -0.1624(3) 0.0397(2) 0.0538(16) Uani 1 1 d . . . . .
H97A H 0.901250 -0.113878 0.031885 0.081 Uiso 1 1 calc R U . . .
H97B H 0.880595 -0.168201 0.065722 0.081 Uiso 1 1 calc R U . . .
H97C H 0.895375 -0.185888 -0.003087 0.081 Uiso 1 1 calc R U . . .
C96 C 0.91870(10) -0.2692(3) 0.0814(2) 0.0382(11) Uani 1 1 d . . . . .
H96A H 0.934351 -0.290420 0.107621 0.057 Uiso 1 1 calc R U . . .
H96B H 0.918191 -0.288195 0.036296 0.057 Uiso 1 1 calc R U . . .
H96C H 0.900315 -0.278068 0.102432 0.057 Uiso 1 1 calc R U . . .
C95 C 0.95159(13) -0.1794(3) 0.0410(2) 0.0480(13) Uani 1 1 d . . . . .
H95A H 0.967894 -0.198946 0.066437 0.072 Uiso 1 1 calc R U . . .
H95B H 0.954455 -0.130280 0.036120 0.072 Uiso 1 1 calc R U . . .
H95C H 0.950254 -0.200609 -0.003076 0.072 Uiso 1 1 calc R U . . .
C94 C 0.92374(10) -0.1925(2) 0.0778(2) 0.0333(10) Uani 1 1 d . . . . .
C93 C 0.92704(9) -0.1626(2) 0.14813(18) 0.0241(8) Uani 1 1 d . . . . .
C92 C 0.94733(9) -0.1904(2) 0.19390(19) 0.0236(8) Uani 1 1 d . . . . .
H92 H 0.958476 -0.228310 0.180607 0.028 Uiso 1 1 calc R U . . .
C91 C 0.99095(11) -0.2540(3) 0.2771(3) 0.0405(12) Uani 1 1 d . . . . .
H91A H 1.000778 -0.239120 0.237153 0.061 Uiso 1 1 calc R U . . .
H91B H 0.977337 -0.290489 0.265302 0.061 Uiso 1 1 calc R U . . .
H91C H 1.005179 -0.270976 0.309978 0.061 Uiso 1 1 calc R U . . .
C90 C 0.96042(10) -0.2183(2) 0.3699(2) 0.0305(9) Uani 1 1 d . . . . .
H90A H 0.951988 -0.179418 0.392813 0.046 Uiso 1 1 calc R U . . .
H90B H 0.974932 -0.239964 0.399185 0.046 Uiso 1 1 calc R U . . .
H90C H 0.945267 -0.251257 0.358269 0.046 Uiso 1 1 calc R U . . .
C89 C 0.99670(10) -0.1384(2) 0.3241(2) 0.0319(10) Uani 1 1 d . . . . .
H89A H 0.986880 -0.098991 0.342858 0.048 Uiso 1 1 calc R U . . .
H89B H 1.006562 -0.124636 0.283832 0.048 Uiso 1 1 calc R U . . .
H89C H 1.010813 -0.156186 0.356823 0.048 Uiso 1 1 calc R U . . .
C88 C 0.97456(9) -0.1938(2) 0.3066(2) 0.0244(8) Uani 1 1 d . . . . .
C87 C 0.95167(8) -0.1646(2) 0.25769(18) 0.0208(8) Uani 1 1 d . . . . .
C86 C 0.93483(8) -0.1094(2) 0.27722(18) 0.0201(8) Uani 1 1 d . . . . .
H86 H 0.937107 -0.091575 0.320960 0.024 Uiso 1 1 calc R U . . .
C85 C 0.91492(8) -0.08083(19) 0.23317(18) 0.0194(7) Uani 1 1 d . . . . .
C84 C 0.94523(8) 0.0694(2) 0.37422(18) 0.0206(8) Uani 1 1 d . . . . .
H84 H 0.953727 0.072624 0.331923 0.025 Uiso 1 1 calc R U . . .
C80 C 0.99294(9) 0.1096(2) 0.42481(19) 0.0266(8) Uani 1 1 d D U . . .
C81 C 0.99440(12) 0.1663(3) 0.3740(3) 0.0349(12) Uani 0.811(6) 1 d D U P C 1
H81A H 0.982852 0.204934 0.388599 0.052 Uiso 0.811(6) 1 calc R U P C 1
H81B H 0.986828 0.149890 0.330937 0.052 Uiso 0.811(6) 1 calc R U P C 1
H81C H 1.014453 0.180622 0.369650 0.052 Uiso 0.811(6) 1 calc R U P C 1
C82 C 1.01072(12) 0.0491(3) 0.4014(3) 0.0363(12) Uani 0.811(6) 1 d D U P C 1
H82A H 1.010434 0.012963 0.434902 0.055 Uiso 0.811(6) 1 calc R U P C 1
H82B H 1.030627 0.063662 0.394966 0.055 Uiso 0.811(6) 1 calc R U P C 1
H82C H 1.002491 0.031952 0.359191 0.055 Uiso 0.811(6) 1 calc R U P C 1
C83 C 1.00649(13) 0.1337(4) 0.4906(3) 0.0382(13) Uani 0.811(6) 1 d D U P C 1
H83A H 1.007151 0.095761 0.522288 0.057 Uiso 0.811(6) 1 calc R U P C 1
H83B H 0.994946 0.170749 0.508551 0.057 Uiso 0.811(6) 1 calc R U P C 1
H83C H 1.026089 0.149917 0.483300 0.057 Uiso 0.811(6) 1 calc R U P C 1
C81B C 1.0069(4) 0.0922(12) 0.3589(8) 0.032(2) Uani 0.189(6) 1 d D U P C 2
H81D H 1.006830 0.042719 0.352675 0.048 Uiso 0.189(6) 1 calc R U P C 2
H81E H 1.026717 0.108973 0.359534 0.048 Uiso 0.189(6) 1 calc R U P C 2
H81F H 0.995909 0.113671 0.322146 0.048 Uiso 0.189(6) 1 calc R U P C 2
C82B C 0.9911(5) 0.1885(7) 0.4232(11) 0.034(2) Uani 0.189(6) 1 d D U P C 2
H82D H 0.983494 0.204989 0.465264 0.051 Uiso 0.189(6) 1 calc R U P C 2
H82E H 0.978220 0.202761 0.386297 0.051 Uiso 0.189(6) 1 calc R U P C 2
H82F H 1.010299 0.207582 0.417088 0.051 Uiso 0.189(6) 1 calc R U P C 2
C83B C 1.0133(4) 0.0899(13) 0.4814(9) 0.033(3) Uani 0.189(6) 1 d D U P C 2
H83D H 1.013196 0.040323 0.486656 0.050 Uiso 0.189(6) 1 calc R U P C 2
H83E H 1.007032 0.111295 0.522572 0.050 Uiso 0.189(6) 1 calc R U P C 2
H83F H 1.032771 0.105236 0.471690 0.050 Uiso 0.189(6) 1 calc R U P C 2
C79 C 0.96176(8) 0.0854(2) 0.43130(19) 0.0216(8) Uani 1 1 d . . . . .
C78 C 0.94881(8) 0.0790(2) 0.49301(19) 0.0223(8) Uani 1 1 d . . . . .
H78 H 0.959815 0.089946 0.532114 0.027 Uiso 1 1 calc R U . . .
C77 C 0.92660(10) 0.0687(3) 0.6255(2) 0.0364(11) Uani 1 1 d . . . . .
H77A H 0.942922 0.037077 0.626604 0.055 Uiso 1 1 calc R U . . .
H77B H 0.916256 0.065102 0.667159 0.055 Uiso 1 1 calc R U . . .
H77C H 0.933665 0.115288 0.620235 0.055 Uiso 1 1 calc R U . . .
C76 C 0.88065(11) 0.1000(3) 0.5687(2) 0.0485(14) Uani 1 1 d . . . . .
H76A H 0.867011 0.089394 0.532080 0.073 Uiso 1 1 calc R U . . .
H76B H 0.887569 0.146794 0.563961 0.073 Uiso 1 1 calc R U . . .
H76C H 0.871021 0.095241 0.611184 0.073 Uiso 1 1 calc R U . . .
C75 C 0.89592(14) -0.0222(3) 0.5758(2) 0.0491(14) Uani 1 1 d . . . . .
H75A H 0.881209 -0.032883 0.541513 0.074 Uiso 1 1 calc R U . . .
H75B H 0.887704 -0.027288 0.619910 0.074 Uiso 1 1 calc R U . . .
H75C H 0.912230 -0.053419 0.571803 0.074 Uiso 1 1 calc R U . . .
C74 C 0.90621(9) 0.0508(2) 0.56694(19) 0.0267(9) Uani 1 1 d . . . . .
C73 C 0.92055(8) 0.0575(2) 0.49949(19) 0.0207(8) Uani 1 1 d . . . . .
C72 C 0.90473(8) 0.0434(2) 0.44089(18) 0.0209(8) Uani 1 1 d . . . . .
H72 H 0.885201 0.029746 0.443994 0.025 Uiso 1 1 calc R U . . .
C71 C 0.91655(8) 0.04872(19) 0.37775(18) 0.0189(7) Uani 1 1 d . . . . .
C70 C 0.84132(12) 0.0380(3) 0.1055(2) 0.0451(13) Uani 1 1 d . . . . .
H70A H 0.841722 0.009704 0.065399 0.068 Uiso 1 1 calc R U . . .
H70B H 0.861072 0.047104 0.121452 0.068 Uiso 1 1 calc R U . . .
H70C H 0.831643 0.081181 0.094921 0.068 Uiso 1 1 calc R U . . .
C109 C 0.94454(19) 0.1567(4) -0.0367(3) 0.084(3) Uani 1 1 d . . . . .
H10D H 0.938381 0.188976 -0.071431 0.126 Uiso 1 1 calc R U . . .
H10E H 0.938742 0.110595 -0.049862 0.126 Uiso 1 1 calc R U . . .
H10F H 0.965532 0.158598 -0.030650 0.126 Uiso 1 1 calc R U . . .
C108 C 0.93083(11) 0.1749(3) 0.0269(2) 0.0389(11) Uani 1 1 d . . . . .
C107 C 0.93904(10) 0.1252(2) 0.0834(2) 0.0280(9) Uani 1 1 d . . . . .
C106 C 0.96655(10) 0.0982(2) 0.0899(2) 0.0292(9) Uani 1 1 d . . . . .
H106 H 0.980310 0.110030 0.057815 0.035 Uiso 1 1 calc R U . . .
C105 C 1.02598(12) 0.0533(3) 0.0992(3) 0.0578(16) Uani 1 1 d . . . . .
H10G H 1.028158 0.101889 0.108929 0.087 Uiso 1 1 calc R U . . .
H10H H 1.018749 0.047386 0.053318 0.087 Uiso 1 1 calc R U . . .
H10I H 1.044688 0.030643 0.104801 0.087 Uiso 1 1 calc R U . . .
C104 C 1.00162(12) -0.0547(3) 0.1313(3) 0.0454(12) Uani 1 1 d . . . . .
H10J H 0.987646 -0.074715 0.161234 0.068 Uiso 1 1 calc R U . . .
H10K H 1.020294 -0.077232 0.138051 0.068 Uiso 1 1 calc R U . . .
H10L H 0.994877 -0.060784 0.085097 0.068 Uiso 1 1 calc R U . . .
C103 C 1.01748(11) 0.0287(3) 0.2180(3) 0.0433(12) Uani 1 1 d . . . . .
H10M H 1.004982 0.004833 0.248762 0.065 Uiso 1 1 calc R U . . .
H10N H 1.018715 0.076829 0.230275 0.065 Uiso 1 1 calc R U . . .
H10O H 1.036756 0.008409 0.220261 0.065 Uiso 1 1 calc R U . . .
C102 C 1.00486(9) 0.0222(2) 0.1465(2) 0.0318(10) Uani 1 1 d . . . . .
C101 C 0.97486(9) 0.0545(2) 0.1415(2) 0.0253(8) Uani 1 1 d . . . . .
C100 C 0.95444(9) 0.0381(2) 0.18848(19) 0.0225(8) Uani 1 1 d . . . . .
H100 H 0.959535 0.008249 0.224058 0.027 Uiso 1 1 calc R U . . .
C112 C 0.91936(9) 0.1086(2) 0.13138(19) 0.0229(8) Uani 1 1 d . . . . .
H112 H 0.900502 0.127239 0.128514 0.027 Uiso 1 1 calc R U . . .
C111 C 0.89852(16) 0.1812(6) 0.0162(4) 0.103(4) Uani 1 1 d . . . . .
H11C H 0.889756 0.194208 0.058053 0.154 Uiso 1 1 calc R U . . .
H11D H 0.890618 0.137404 0.001123 0.154 Uiso 1 1 calc R U . . .
H11E H 0.894294 0.216003 -0.017611 0.154 Uiso 1 1 calc R U . . .
C110 C 0.9411(3) 0.2453(4) 0.0488(4) 0.124(5) Uani 1 1 d . . . . .
H11F H 0.932433 0.257107 0.091122 0.186 Uiso 1 1 calc R U . . .
H11G H 0.935407 0.278849 0.014929 0.186 Uiso 1 1 calc R U . . .
H11H H 0.962139 0.245049 0.054514 0.186 Uiso 1 1 calc R U . . .
F208 F 0.84277(6) 0.76252(15) 0.62693(15) 0.0430(7) Uani 1 1 d . . . . .
F207 F 0.84145(7) 0.83643(18) 0.54812(16) 0.0538(8) Uani 1 1 d . . . . .
F206 F 0.84848(7) 0.86889(17) 0.64997(17) 0.0516(8) Uani 1 1 d . . . . .
F205 F 0.80942(7) 0.79153(16) 0.72762(13) 0.0479(8) Uani 1 1 d . . . . .
F204 F 0.79970(8) 0.89784(16) 0.71790(16) 0.0534(8) Uani 1 1 d . . . . .
C203 C 0.83380(11) 0.8244(3) 0.6105(2) 0.0392(11) Uani 1 1 d . . . . .
F203 F 0.76609(7) 0.82385(16) 0.70096(14) 0.0450(7) Uani 1 1 d . . . . .
C202 C 0.79402(11) 0.8369(2) 0.6925(2) 0.0376(11) Uani 1 1 d . . . . .
F202 F 0.80867(8) 0.94865(16) 0.59122(19) 0.0618(10) Uani 1 1 d . . . . .
C201 C 0.79035(12) 0.8966(2) 0.5809(3) 0.0399(11) Uani 1 1 d . . . . .
F201 F 0.76454(7) 0.91509(16) 0.60140(17) 0.0543(8) Uani 1 1 d . . . . .
C200 C 0.80113(9) 0.8315(2) 0.6174(2) 0.0265(9) Uani 1 1 d . . . . .
O200 O 0.78866(7) 0.77456(15) 0.59132(14) 0.0289(6) Uani 1 1 d . . . . .
F200 F 0.78798(7) 0.88638(16) 0.51583(14) 0.0496(8) Uani 1 1 d . . . . .
F308 F 0.83461(7) 0.60131(17) 0.45894(16) 0.0509(8) Uani 1 1 d . . . . .
F307 F 0.82007(6) 0.62193(16) 0.55707(14) 0.0442(7) Uani 1 1 d . . . . .
F306 F 0.82976(6) 0.70515(16) 0.49195(14) 0.0440(7) Uani 1 1 d . . . . .
F305 F 0.78594(7) 0.52611(15) 0.49475(16) 0.0490(8) Uani 1 1 d . . . . .
F304 F 0.78822(8) 0.55201(16) 0.39076(16) 0.0551(8) Uani 1 1 d . . . . .
C303 C 0.81821(11) 0.6431(3) 0.4937(2) 0.0376(11) Uani 1 1 d . . . . .
F303 F 0.74883(7) 0.56550(16) 0.44165(17) 0.0516(8) Uani 1 1 d . . . . .
C302 C 0.77726(12) 0.5704(3) 0.4480(3) 0.0410(11) Uani 1 1 d . . . . .
F302 F 0.80514(7) 0.68157(17) 0.36511(14) 0.0502(8) Uani 1 1 d . . . . .
C301 C 0.78356(11) 0.6915(3) 0.4069(2) 0.0351(10) Uani 1 1 d . . . . .
F301 F 0.75888(7) 0.68081(17) 0.37362(14) 0.0487(8) Uani 1 1 d . . . . .
C300 C 0.78633(10) 0.6443(2) 0.4685(2) 0.0286(9) Uani 1 1 d . . . . .
O300 O 0.76881(7) 0.66416(15) 0.51723(14) 0.0301(7) Uani 1 1 d . . . . .
F300 F 0.78416(7) 0.75625(14) 0.42518(13) 0.0417(7) Uani 1 1 d . . . . .
O500 O 0.73785(6) 0.69876(15) 0.62763(14) 0.0260(6) Uani 1 1 d D . . . .
C500 C 0.73354(8) 0.6483(2) 0.67180(19) 0.0249(8) Uani 1 1 d D . . . .
C501 C 0.70616(10) 0.6664(2) 0.7118(2) 0.0331(10) Uani 1 1 d D . . . .
F500 F 0.68222(6) 0.65507(16) 0.67486(15) 0.0433(7) Uani 1 1 d D . . . .
F501 F 0.70419(7) 0.62934(15) 0.76695(13) 0.0438(7) Uani 1 1 d D . . . .
F502 F 0.70625(7) 0.73110(14) 0.72867(15) 0.0439(7) Uani 1 1 d D . . . .
C502 C 0.75962(10) 0.6417(2) 0.7210(2) 0.0322(10) Uani 1 1 d D . . . .
F503 F 0.76025(7) 0.69192(15) 0.76526(14) 0.0441(7) Uani 1 1 d D . . . .
F504 F 0.75967(7) 0.58307(15) 0.75514(14) 0.0457(7) Uani 1 1 d D . . . .
F505 F 0.78402(6) 0.64386(15) 0.68817(14) 0.0409(7) Uani 1 1 d D . . . .
C503 C 0.72858(9) 0.5786(2) 0.6359(2) 0.0313(9) Uani 1 1 d D . . . .
F506 F 0.71223(6) 0.58660(14) 0.58148(14) 0.0410(7) Uani 1 1 d D . . . .
F507 F 0.75337(6) 0.55151(13) 0.61777(14) 0.0373(6) Uani 1 1 d D . . . .
F508 F 0.71575(7) 0.53334(14) 0.67442(15) 0.0441(7) Uani 1 1 d D . . . .
F408 F 0.66487(7) 0.7579(2) 0.46054(17) 0.0614(10) Uani 1 1 d . . . . .
F407 F 0.68001(7) 0.7303(2) 0.56011(17) 0.0611(10) Uani 1 1 d . . . . .
F406 F 0.70113(7) 0.69062(17) 0.47565(16) 0.0516(8) Uani 1 1 d . . . . .
F405 F 0.71007(10) 0.92166(19) 0.5360(2) 0.0724(11) Uani 1 1 d . . . . .
F404 F 0.67000(7) 0.8687(2) 0.54496(15) 0.0577(10) Uani 1 1 d . . . . .
C403 C 0.68862(11) 0.7455(3) 0.4991(3) 0.0476(13) Uani 1 1 d . . . . .
F403 F 0.70574(7) 0.84554(19) 0.61105(14) 0.0566(9) Uani 1 1 d . . . . .
C402 C 0.69828(13) 0.8594(3) 0.5489(3) 0.0505(15) Uani 1 1 d . . . . .
F402 F 0.73357(7) 0.87510(18) 0.42205(17) 0.0563(9) Uani 1 1 d . . . . .
C401 C 0.71080(12) 0.8355(3) 0.4284(3) 0.0460(13) Uani 1 1 d . . . . .
F401 F 0.71265(8) 0.7840(2) 0.38485(14) 0.0610(10) Uani 1 1 d . . . . .
C400 C 0.70970(10) 0.8064(2) 0.4999(2) 0.0312(10) Uani 1 1 d . . . . .
O400 O 0.73661(6) 0.78760(16) 0.51960(15) 0.0311(7) Uani 1 1 d . . . . .
F400 F 0.68775(7) 0.87350(19) 0.41241(14) 0.0578(10) Uani 1 1 d . . . . .
C700 C 0.89517(14) 0.8158(3) 0.7678(3) 0.0578(15) Uani 1 1 d D . . . .
H70D H 0.905183 0.771453 0.765947 0.069 Uiso 1 1 calc R U . . .
H70E H 0.877976 0.813550 0.737692 0.069 Uiso 1 1 calc R U . . .
Cl1 Cl 0.88425(5) 0.83061(10) 0.84946(9) 0.0776(5) Uani 1 1 d D . . . .
Cl2 Cl 0.91806(4) 0.87958(11) 0.74069(10) 0.0789(5) Uani 1 1 d D . . . .
C701 C 0.60417(14) 0.1986(3) 0.2497(3) 0.0560(15) Uani 1 1 d . . . . .
H70F H 0.621181 0.201400 0.280369 0.067 Uiso 1 1 calc R U . . .
H70G H 0.594358 0.243287 0.249900 0.067 Uiso 1 1 calc R U . . .
Cl3 Cl 0.58061(4) 0.13602(10) 0.27839(9) 0.0724(5) Uani 1 1 d . . . . .
Cl4 Cl 0.61565(4) 0.18113(9) 0.16890(9) 0.0688(4) Uani 1 1 d . . . . .
C600 C 0.6331(5) 0.5123(13) 0.6830(8) 0.119(3) Uani 0.477(9) 1 d D U P D 1
H60A H 0.627883 0.464296 0.691598 0.142 Uiso 0.477(9) 1 calc R U P D 1
H60B H 0.651284 0.523204 0.707548 0.142 Uiso 0.477(9) 1 calc R U P D 1
Cl60 Cl 0.6049(2) 0.5686(4) 0.7053(3) 0.105(2) Uani 0.477(9) 1 d D U P D 1
Cl61 Cl 0.6359(2) 0.5286(5) 0.5949(4) 0.138(2) Uani 0.477(9) 1 d D U P D 1
C601 C 0.6396(4) 0.5052(13) 0.6661(7) 0.116(3) Uani 0.523(9) 1 d D U P D 2
H60C H 0.643201 0.458609 0.683270 0.139 Uiso 0.523(9) 1 calc R U P D 2
H60D H 0.658513 0.526879 0.658930 0.139 Uiso 0.523(9) 1 calc R U P D 2
Cl62 Cl 0.6208(2) 0.5523(5) 0.7254(4) 0.127(2) Uani 0.523(9) 1 d D U P D 2
Cl63 Cl 0.61979(17) 0.5004(4) 0.5886(3) 0.128(2) Uani 0.523(9) 1 d D U P D 2
C900 C 0.8638(3) 0.4784(8) 0.3380(5) 0.171(3) Uani 1 1 d D U . . .
H90X H 0.868910 0.525783 0.350109 0.205 Uiso 0.612(5) 1 calc R U P E 1
H90Y H 0.850738 0.458298 0.370765 0.205 Uiso 0.612(5) 1 calc R U P E 1
H90M H 0.843736 0.463307 0.344506 0.205 Uiso 0.388(5) 1 calc R U P E 2
H90N H 0.862966 0.524090 0.317356 0.205 Uiso 0.388(5) 1 calc R U P E 2
Cl90 Cl 0.85009(14) 0.4673(4) 0.2435(3) 0.157(2) Uani 0.612(5) 1 d D U P E 1
Cl91 Cl 0.89631(16) 0.4224(3) 0.3191(3) 0.146(2) Uani 0.612(5) 1 d D U P E 1
Cl92 Cl 0.8789(3) 0.4259(7) 0.2865(6) 0.186(3) Uani 0.388(5) 1 d D U P E 2
Cl93 Cl 0.8829(2) 0.4858(4) 0.4236(4) 0.155(3) Uani 0.388(5) 1 d D U P E 2
O1A O 0.72252(14) 0.1731(4) 0.3791(3) 0.0392(13) Uani 0.6598(15) 1 d D U P F 1
C1B C 0.7013(2) 0.1253(5) 0.3668(4) 0.0455(11) Uani 0.6598(15) 1 d D U P F 1
C2B C 0.6767(2) 0.1562(5) 0.3297(5) 0.0774(14) Uani 0.6598(15) 1 d D U P F 1
F1B F 0.66870(12) 0.2180(3) 0.3569(3) 0.0745(13) Uani 0.6598(15) 1 d D U P F 1
F2B F 0.65143(13) 0.1188(4) 0.3399(4) 0.0912(15) Uani 0.6598(15) 1 d D U P F 1
F3B F 0.68572(16) 0.1639(4) 0.2622(3) 0.0883(15) Uani 0.6598(15) 1 d D U P F 1
C3B C 0.7145(2) 0.0691(5) 0.3280(5) 0.0776(15) Uani 0.6598(15) 1 d D U P F 1
F4B F 0.73089(17) 0.0286(3) 0.3729(4) 0.0919(15) Uani 0.6598(15) 1 d D U P F 1
F5B F 0.73037(15) 0.0950(4) 0.2772(3) 0.0822(14) Uani 0.6598(15) 1 d D U P F 1
F6B F 0.69320(15) 0.0297(4) 0.2962(4) 0.0897(16) Uani 0.6598(15) 1 d D U P F 1
C4B C 0.6913(2) 0.0960(5) 0.4304(5) 0.0747(14) Uani 0.6598(15) 1 d D U P F 1
F7B F 0.71231(14) 0.0847(3) 0.4769(3) 0.0779(14) Uani 0.6598(15) 1 d D U P F 1
F8B F 0.67838(14) 0.0332(3) 0.4215(3) 0.0777(14) Uani 0.6598(15) 1 d D U P F 1
F9B F 0.67076(15) 0.1452(4) 0.4567(3) 0.0807(14) Uani 0.6598(15) 1 d D U P F 1
O1B O 0.75824(13) 0.1960(3) 0.4963(3) 0.0375(12) Uani 0.6598(15) 1 d D U P F 1
C1C C 0.7836(2) 0.1684(4) 0.5149(4) 0.0378(10) Uani 0.6598(15) 1 d D U P F 1
C2C C 0.78230(18) 0.1434(4) 0.5876(4) 0.0555(12) Uani 0.6598(15) 1 d D U P F 1
F1C F 0.78285(13) 0.1976(3) 0.6289(2) 0.0678(12) Uani 0.6598(15) 1 d D U P F 1
F2C F 0.80365(12) 0.1017(3) 0.6050(2) 0.0639(12) Uani 0.6598(15) 1 d D U P F 1
F3C F 0.75791(14) 0.1111(3) 0.5961(3) 0.0668(12) Uani 0.6598(15) 1 d D U P F 1
C3C C 0.79162(17) 0.1080(4) 0.4699(4) 0.0488(12) Uani 0.6598(15) 1 d D U P F 1
F4C F 0.78619(11) 0.1227(3) 0.4067(2) 0.0512(11) Uani 0.6598(15) 1 d D U P F 1
F5C F 0.77775(16) 0.0495(5) 0.4810(5) 0.0604(15) Uani 0.6598(15) 1 d D U P F 1
F6C F 0.81942(10) 0.0916(3) 0.4741(3) 0.0569(11) Uani 0.6598(15) 1 d D U P F 1
C4C C 0.80807(18) 0.2235(4) 0.5128(4) 0.0514(12) Uani 0.6598(15) 1 d D U P F 1
F7C F 0.81709(11) 0.2326(3) 0.4507(3) 0.0603(12) Uani 0.6598(15) 1 d D U P F 1
F8C F 0.83087(11) 0.2080(3) 0.5507(3) 0.0587(12) Uani 0.6598(15) 1 d D U P F 1
F9C F 0.79886(16) 0.2837(3) 0.5313(3) 0.0571(14) Uani 0.6598(15) 1 d D U P F 1
O1C O 0.76220(11) 0.2799(3) 0.3878(2) 0.0328(10) Uani 0.6598(15) 1 d D U P F 1
C1D C 0.76669(17) 0.3178(4) 0.3349(4) 0.0337(10) Uani 0.6598(15) 1 d D U P F 1
C2D C 0.77258(17) 0.3927(4) 0.3562(4) 0.0481(12) Uani 0.6598(15) 1 d D U P F 1
F1D F 0.74688(13) 0.4208(3) 0.3716(4) 0.0560(15) Uani 0.6598(15) 1 d D U P F 1
F2D F 0.78395(13) 0.4303(3) 0.3083(3) 0.0595(12) Uani 0.6598(15) 1 d D U P F 1
F3D F 0.79029(12) 0.3935(3) 0.4109(3) 0.0540(11) Uani 0.6598(15) 1 d D U P F 1
C3D C 0.79350(19) 0.2923(4) 0.2980(4) 0.0554(13) Uani 0.6598(15) 1 d D U P F 1
F4D F 0.79403(14) 0.2242(3) 0.2946(3) 0.0599(12) Uani 0.6598(15) 1 d D U P F 1
F5D F 0.81776(11) 0.3107(3) 0.3325(3) 0.0641(12) Uani 0.6598(15) 1 d D U P F 1
F6D F 0.79540(14) 0.3168(3) 0.2365(3) 0.0687(14) Uani 0.6598(15) 1 d D U P F 1
C4D C 0.74080(18) 0.3174(4) 0.2845(4) 0.0486(12) Uani 0.6598(15) 1 d D U P F 1
F7D F 0.74051(14) 0.2586(3) 0.2501(2) 0.0612(12) Uani 0.6598(15) 1 d D U P F 1
F8D F 0.74104(13) 0.3690(3) 0.2415(2) 0.0578(11) Uani 0.6598(15) 1 d D U P F 1
F9D F 0.71634(10) 0.3202(3) 0.3169(2) 0.0587(11) Uani 0.6598(15) 1 d D U P F 1
O1D O 0.71198(13) 0.2825(3) 0.4661(3) 0.0376(12) Uani 0.6598(15) 1 d D U P F 1
C1E C 0.70146(16) 0.3176(4) 0.5168(4) 0.0309(9) Uani 0.6598(15) 1 d D U P F 1
C2E C 0.66974(15) 0.3330(4) 0.5012(4) 0.0451(11) Uani 0.6598(15) 1 d D U P F 1
F1E F 0.66542(10) 0.3536(3) 0.4393(2) 0.0516(10) Uani 0.6598(15) 1 d D U P F 1
F2E F 0.65977(10) 0.3836(3) 0.5402(3) 0.0530(11) Uani 0.6598(15) 1 d D U P F 1
F3E F 0.65231(19) 0.2812(4) 0.5137(5) 0.0630(16) Uani 0.6598(15) 1 d D U P F 1
C3E C 0.70454(15) 0.2780(4) 0.5833(3) 0.0401(11) Uani 0.6598(15) 1 d D U P F 1
F4E F 0.73163(10) 0.2804(2) 0.6083(2) 0.0418(9) Uani 0.6598(15) 1 d D U P F 1
F5E F 0.69879(11) 0.2122(2) 0.5724(2) 0.0465(10) Uani 0.6598(15) 1 d D U P F 1
F6E F 0.68771(11) 0.2997(3) 0.6292(2) 0.0502(10) Uani 0.6598(15) 1 d D U P F 1
C4E C 0.71806(15) 0.3867(3) 0.5241(3) 0.0372(10) Uani 0.6598(15) 1 d D U P F 1
F7E F 0.74633(12) 0.3788(3) 0.5176(3) 0.0439(11) Uani 0.6598(15) 1 d D U P F 1
F8E F 0.71508(14) 0.4130(3) 0.5864(3) 0.0518(12) Uani 0.6598(15) 1 d D U P F 1
F9E F 0.71013(12) 0.4325(2) 0.4826(3) 0.0458(10) Uani 0.6598(15) 1 d D U P F 1
O1E O 0.7140(4) 0.1722(9) 0.3974(8) 0.067(3) Uani 0.3402(15) 1 d D U P F 2
C1A C 0.7013(4) 0.1247(10) 0.3637(8) 0.0510(15) Uani 0.3402(15) 1 d D U P F 2
C2A C 0.6957(3) 0.1447(7) 0.2914(8) 0.0669(17) Uani 0.3402(15) 1 d D U P F 2
F1A F 0.6856(3) 0.2107(6) 0.2921(6) 0.078(2) Uani 0.3402(15) 1 d D U P F 2
F2A F 0.6747(3) 0.1103(7) 0.2600(6) 0.083(2) Uani 0.3402(15) 1 d D U P F 2
F3A F 0.7172(3) 0.1403(8) 0.2530(5) 0.081(2) Uani 0.3402(15) 1 d D U P F 2
C3A C 0.7205(3) 0.0622(8) 0.3640(7) 0.0690(17) Uani 0.3402(15) 1 d D U P F 2
F4A F 0.7212(3) 0.0300(6) 0.4208(6) 0.0696(18) Uani 0.3402(15) 1 d D U P F 2
F5A F 0.7475(2) 0.0806(6) 0.3480(6) 0.0746(19) Uani 0.3402(15) 1 d D U P F 2
F6A F 0.7115(3) 0.0164(7) 0.3180(7) 0.087(2) Uani 0.3402(15) 1 d D U P F 2
C4A C 0.6731(4) 0.1115(7) 0.3972(7) 0.0752(17) Uani 0.3402(15) 1 d D U P F 2
F7A F 0.6762(3) 0.1025(8) 0.4636(6) 0.087(2) Uani 0.3402(15) 1 d D U P F 2
F8A F 0.6610(3) 0.0542(7) 0.3773(7) 0.092(2) Uani 0.3402(15) 1 d D U P F 2
F9A F 0.6558(3) 0.1630(7) 0.3896(7) 0.0841(19) Uani 0.3402(15) 1 d D U P F 2
O1F O 0.7450(3) 0.2869(6) 0.3768(6) 0.053(2) Uani 0.3402(15) 1 d D U P F 2
C1F C 0.7644(3) 0.3220(8) 0.3393(8) 0.0401(14) Uani 0.3402(15) 1 d D U P F 2
C2F C 0.7748(3) 0.3807(7) 0.3828(7) 0.0583(16) Uani 0.3402(15) 1 d D U P F 2
F1F F 0.7557(3) 0.4321(7) 0.3818(9) 0.062(2) Uani 0.3402(15) 1 d D U P F 2
F2F F 0.7986(2) 0.4075(5) 0.3592(6) 0.0676(18) Uani 0.3402(15) 1 d D U P F 2
F3F F 0.7801(3) 0.3616(6) 0.4446(5) 0.0668(19) Uani 0.3402(15) 1 d D U P F 2
C3F C 0.7883(3) 0.2745(7) 0.3216(7) 0.0591(16) Uani 0.3402(15) 1 d D U P F 2
F4F F 0.7789(3) 0.2119(5) 0.3088(6) 0.068(2) Uani 0.3402(15) 1 d D U P F 2
F5F F 0.8076(2) 0.2680(5) 0.3728(5) 0.0636(17) Uani 0.3402(15) 1 d D U P F 2
F6F F 0.8030(3) 0.2959(6) 0.2697(6) 0.0665(18) Uani 0.3402(15) 1 d D U P F 2
C4F C 0.7484(3) 0.3484(7) 0.2780(7) 0.0559(16) Uani 0.3402(15) 1 d D U P F 2
F7F F 0.7432(3) 0.2982(6) 0.2339(5) 0.0721(19) Uani 0.3402(15) 1 d D U P F 2
F8F F 0.7638(2) 0.3969(5) 0.2486(4) 0.0556(18) Uani 0.3402(15) 1 d D U P F 2
F9F F 0.7231(2) 0.3746(5) 0.2915(5) 0.0604(17) Uani 0.3402(15) 1 d D U P F 2
O1G O 0.7651(3) 0.1935(7) 0.4687(6) 0.051(2) Uani 0.3402(15) 1 d D U P F 2
C1G C 0.7805(3) 0.1613(7) 0.5176(8) 0.0371(13) Uani 0.3402(15) 1 d D U P F 2
C2G C 0.7607(3) 0.1423(7) 0.5751(6) 0.0528(16) Uani 0.3402(15) 1 d D U P F 2
F1G F 0.7555(2) 0.1967(5) 0.6127(4) 0.0577(16) Uani 0.3402(15) 1 d D U P F 2
F2G F 0.7726(2) 0.0953(5) 0.6158(5) 0.0566(17) Uani 0.3402(15) 1 d D U P F 2
F3G F 0.7352(2) 0.1215(6) 0.5531(5) 0.0630(18) Uani 0.3402(15) 1 d D U P F 2
C3G C 0.7935(3) 0.0951(8) 0.4886(6) 0.0496(16) Uani 0.3402(15) 1 d D U P F 2
F4G F 0.8037(2) 0.1055(5) 0.4284(5) 0.0542(16) Uani 0.3402(15) 1 d D U P F 2
F5G F 0.7707(3) 0.0538(9) 0.4865(11) 0.059(2) Uani 0.3402(15) 1 d D U P F 2
F6G F 0.81470(19) 0.0698(5) 0.5260(5) 0.0515(16) Uani 0.3402(15) 1 d D U P F 2
C4G C 0.8047(3) 0.2082(7) 0.5434(6) 0.0498(16) Uani 0.3402(15) 1 d D U P F 2
F7G F 0.8257(2) 0.2093(5) 0.4987(5) 0.0533(16) Uani 0.3402(15) 1 d D U P F 2
F8G F 0.8170(2) 0.1855(5) 0.5992(4) 0.0577(16) Uani 0.3402(15) 1 d D U P F 2
F9G F 0.7948(4) 0.2703(6) 0.5516(7) 0.063(2) Uani 0.3402(15) 1 d D U P F 2
O1H O 0.7160(3) 0.2681(7) 0.4934(6) 0.056(3) Uani 0.3402(15) 1 d D U P F 2
C1H C 0.6988(3) 0.3167(9) 0.5185(7) 0.0477(15) Uani 0.3402(15) 1 d D U P F 2
C2H C 0.6723(3) 0.2828(7) 0.5566(7) 0.0630(17) Uani 0.3402(15) 1 d D U P F 2
F1H F 0.6549(4) 0.2661(9) 0.5040(10) 0.074(3) Uani 0.3402(15) 1 d D U P F 2
F2H F 0.6657(3) 0.3347(6) 0.6022(6) 0.082(2) Uani 0.3402(15) 1 d D U P F 2
F3H F 0.6834(3) 0.2323(6) 0.5955(6) 0.0677(19) Uani 0.3402(15) 1 d D U P F 2
C3H C 0.7194(3) 0.3593(7) 0.5708(7) 0.0633(17) Uani 0.3402(15) 1 d D U P F 2
F4H F 0.7447(3) 0.3610(8) 0.5333(7) 0.061(2) Uani 0.3402(15) 1 d D U P F 2
F5H F 0.7189(3) 0.3164(6) 0.6247(5) 0.0668(19) Uani 0.3402(15) 1 d D U P F 2
F6H F 0.7075(3) 0.4245(6) 0.5651(7) 0.069(2) Uani 0.3402(15) 1 d D U P F 2
C4H C 0.6861(3) 0.3644(7) 0.4605(7) 0.0594(17) Uani 0.3402(15) 1 d D U P F 2
F7H F 0.7092(3) 0.4095(6) 0.4522(6) 0.066(2) Uani 0.3402(15) 1 d D U P F 2
F8H F 0.6607(2) 0.3917(6) 0.4810(6) 0.0634(18) Uani 0.3402(15) 1 d D U P F 2
F9H F 0.6769(3) 0.3215(6) 0.4107(6) 0.074(2) Uani 0.3402(15) 1 d D U P F 2
H1 H 0.6644(9) 0.912(2) 0.687(2) 0.023(11) Uiso 1 1 d . . . . .
H2 H 0.8366(10) 0.077(2) 0.332(2) 0.029(12) Uiso 1 1 d . . . . .
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C3 C43 124.9(3) . . ?
C2 C3 C4 111.4(3) . . ?
C43 C3 C4 123.7(3) . . ?
C2 C3 B1 64.9(2) . . ?
C43 C3 B1 139.4(3) . . ?
C4 C3 B1 62.6(2) . . ?
C10 Si3 C8 108.4(2) . . ?
C10 Si3 C9 111.1(2) . . ?
C8 Si3 C9 108.4(2) . . ?
C10 Si3 C4 114.09(19) . . ?
C8 Si3 C4 106.15(19) . . ?
C9 Si3 C4 108.53(19) . . ?
C62 Si5 C61 109.3(2) . . ?
C62 Si5 C63 109.6(2) . . ?
C61 Si5 C63 109.5(2) . . ?
C62 Si5 C57 107.50(19) . . ?
C61 Si5 C57 105.8(2) . . ?
C63 Si5 C57 115.06(19) . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C64 Si6 C66 109.4(2) . . ?
C64 Si6 C65 110.4(2) . . ?
C66 Si6 C65 108.2(2) . . ?
C64 Si6 C60 108.46(18) . . ?
C66 Si6 C60 106.00(19) . . ?
C65 Si6 C60 114.23(19) . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si3 C8 H8A 109.5 . . ?
Si3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si3 C10 H10A 109.5 . . ?
Si3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 O1 111.7(4) . . ?
C12 C11 H11A 109.3 . . ?
O1 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
O1 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C13 C14 110.0(4) . . ?
O1 C13 H13A 109.7 . . ?
C14 C13 H13A 109.7 . . ?
O1 C13 H13B 109.7 . . ?
C14 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C16 C15 C17 122.0(4) . . ?
C16 C15 H15 119.0 . . ?
C17 C15 H15 119.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C16 C28 117.9(3) . . ?
C15 C16 B1 119.7(3) . . ?
C28 C16 B1 122.3(3) . . ?
C22 C17 C15 117.5(4) . . ?
C22 C17 C18 122.3(3) . . ?
C15 C17 C18 120.1(3) . . ?
C19 C18 C21 109.0(4) . . ?
C19 C18 C17 108.6(3) . . ?
C21 C18 C17 112.4(4) . . ?
C19 C18 C20 109.3(4) . . ?
C21 C18 C20 107.0(4) . . ?
C17 C18 C20 110.5(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C13 O1 C11 115.2(3) . . ?
C13 O1 Si1 123.2(3) . . ?
C11 O1 Si1 121.6(2) . . ?
O200 Al1 O400 108.93(16) . . ?
O200 Al1 O500 115.04(15) . . ?
O400 Al1 O500 108.16(15) . . ?
O200 Al1 O300 107.10(16) . . ?
O400 Al1 O300 111.50(16) . . ?
O500 Al1 O300 106.12(15) . . ?
C16 B1 C1 131.3(3) . . ?
C16 B1 C4 130.7(3) . . ?
C1 B1 C4 95.6(3) . . ?
C16 B1 C2 131.1(3) . . ?
C1 B1 C2 50.7(2) . . ?
C4 B1 C2 87.7(3) . . ?
C16 B1 C3 131.1(3) . . ?
C1 B1 C3 87.6(3) . . ?
C4 B1 C3 50.1(2) . . ?
C2 B1 C3 47.5(2) . . ?
C16 B1 Si1 142.8(3) . . ?
C1 B1 Si1 52.37(17) . . ?
C4 B1 Si1 52.53(17) . . ?
C2 B1 Si1 82.3(2) . . ?
C3 B1 Si1 81.8(2) . . ?
C2 C1 B1 66.3(3) . . ?
C2 C1 Si1 107.3(3) . . ?
B1 C1 Si1 79.5(2) . . ?
C2 C1 Si2 126.4(3) . . ?
B1 C1 Si2 133.3(3) . . ?
Si1 C1 Si2 123.9(2) . . ?
O1 Si1 C1 115.85(16) . . ?
O1 Si1 C4 119.36(16) . . ?
C1 Si1 C4 88.62(18) . . ?
O1 Si1 B1 152.10(15) . . ?
C1 Si1 B1 48.18(16) . . ?
C4 Si1 B1 48.57(16) . . ?
O1 Si1 H1 99(2) . . ?
C1 Si1 H1 117(2) . . ?
C4 Si1 H1 118(2) . . ?
B1 Si1 H1 109(2) . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C27 C24 C25 108.1(4) . . ?
C27 C24 C26 108.3(6) . . ?
C25 C24 C26 108.5(4) . . ?
C27 C24 C23 113.2(4) . . ?
C25 C24 C23 110.3(3) . . ?
C26 C24 C23 108.4(4) . . ?
C22 C23 C28 117.9(4) . . ?
C22 C23 C24 122.4(4) . . ?
C28 C23 C24 119.6(4) . . ?
C17 C22 C23 122.8(4) . . ?
C17 C22 H22 118.6 . . ?
C23 C22 H22 118.6 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C16 C28 C23 121.9(4) . . ?
C16 C28 H28 119.1 . . ?
C23 C28 H28 119.1 . . ?
C42 C29 C30 120.5(4) . . ?
C42 C29 C2 122.7(3) . . ?
C30 C29 C2 116.8(3) . . ?
C69 O2 C68 115.8(3) . . ?
C69 O2 Si4 119.9(2) . . ?
C68 O2 Si4 123.6(2) . . ?
O1F Al2 O1G 114.6(7) . . ?
O1D Al2 O1A 112.4(3) . . ?
O1D Al2 O1B 109.6(3) . . ?
O1A Al2 O1B 114.3(3) . . ?
O1F Al2 O1E 108.1(8) . . ?
O1G Al2 O1E 110.9(8) . . ?
O1F Al2 O1H 110.2(6) . . ?
O1G Al2 O1H 110.1(6) . . ?
O1E Al2 O1H 102.2(8) . . ?
O1D Al2 O1C 110.3(3) . . ?
O1A Al2 O1C 106.7(3) . . ?
O1B Al2 O1C 103.1(3) . . ?
C71 B2 C57 132.6(3) . . ?
C71 B2 C60 129.3(3) . . ?
C57 B2 C60 95.1(3) . . ?
C71 B2 C58 133.2(3) . . ?
C57 B2 C58 50.8(2) . . ?
C60 B2 C58 87.2(3) . . ?
C71 B2 C59 131.8(3) . . ?
C57 B2 C59 87.4(3) . . ?
C60 B2 C59 49.8(2) . . ?
C58 B2 C59 47.3(2) . . ?
C71 B2 Si4 141.0(3) . . ?
C57 B2 Si4 52.23(17) . . ?
C60 B2 Si4 52.35(17) . . ?
C58 B2 Si4 82.4(2) . . ?
C59 B2 Si4 81.8(2) . . ?
C6 Si2 C7 109.3(2) . . ?
C6 Si2 C5 110.4(3) . . ?
C7 Si2 C5 109.5(3) . . ?
C6 Si2 C1 107.0(2) . . ?
C7 Si2 C1 115.3(2) . . ?
C5 Si2 C1 105.2(2) . . ?
C3 C2 C1 112.7(3) . . ?
C3 C2 C29 122.4(3) . . ?
C1 C2 C29 124.6(3) . . ?
C3 C2 B1 67.6(3) . . ?
C1 C2 B1 63.1(2) . . ?
C29 C2 B1 134.4(3) . . ?
C31 C30 C29 121.1(4) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C34 C32 C33 109.6(4) . . ?
C34 C32 C31 109.3(3) . . ?
C33 C32 C31 111.5(3) . . ?
C34 C32 C35 109.4(4) . . ?
C33 C32 C35 107.6(4) . . ?
C31 C32 C35 109.3(3) . . ?
C30 C31 C36 117.5(3) . . ?
C30 C31 C32 122.6(3) . . ?
C36 C31 C32 119.9(3) . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C31 122.7(4) . . ?
C37 C36 H36 118.6 . . ?
C31 C36 H36 118.6 . . ?
C36 C37 C42 117.8(4) . . ?
C36 C37 C38 122.2(4) . . ?
C42 C37 C38 119.9(3) . . ?
C39 C38 C40 108.8(4) . . ?
C39 C38 C37 111.0(4) . . ?
C40 C38 C37 112.6(3) . . ?
C39 C38 C41 108.9(4) . . ?
C40 C38 C41 106.5(4) . . ?
C37 C38 C41 108.9(4) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C29 C42 C37 120.3(4) . . ?
C29 C42 H42 119.9 . . ?
C37 C42 H42 119.9 . . ?
C44 C45 C50 117.6(4) . . ?
C44 C45 C46 120.9(4) . . ?
C50 C45 C46 121.5(4) . . ?
C43 C44 C45 121.3(4) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 H44 119.4 . . ?
C56 C43 C44 119.2(4) . . ?
C56 C43 C3 115.9(4) . . ?
C44 C43 C3 124.7(4) . . ?
C48B C46 C49B 121.3(8) . . ?
C48 C46 C49 113.5(6) . . ?
C48B C46 C45 107.9(6) . . ?
C49B C46 C45 111.9(5) . . ?
C48 C46 C45 111.0(5) . . ?
C49 C46 C45 117.7(5) . . ?
C48B C46 C47B 107.5(7) . . ?
C49B C46 C47B 103.2(6) . . ?
C45 C46 C47B 103.5(5) . . ?
C48 C46 C47 102.7(5) . . ?
C49 C46 C47 100.9(5) . . ?
C45 C46 C47 109.3(4) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C47B H47D 109.5 . . ?
C46 C47B H47E 109.5 . . ?
H47D C47B H47E 109.5 . . ?
C46 C47B H47F 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C46 C48B H48D 109.5 . . ?
C46 C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C46 C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C46 C49B H49D 109.5 . . ?
C46 C49B H49E 109.5 . . ?
H49D C49B H49E 109.5 . . ?
C46 C49B H49F 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
O2 Si4 C57 116.25(15) . . ?
O2 Si4 C60 119.61(15) . . ?
C57 Si4 C60 88.43(17) . . ?
O2 Si4 B2 152.84(15) . . ?
C57 Si4 B2 48.07(16) . . ?
C60 Si4 B2 48.73(16) . . ?
O2 Si4 H2 102(2) . . ?
C57 Si4 H2 116(2) . . ?
C60 Si4 H2 116(2) . . ?
B2 Si4 H2 105(2) . . ?
C3 C4 B1 67.4(2) . . ?
C3 C4 Si1 107.1(3) . . ?
B1 C4 Si1 78.9(2) . . ?
C3 C4 Si3 129.1(3) . . ?
B1 C4 Si3 124.2(2) . . ?
Si1 C4 Si3 123.5(2) . . ?
C53B C52 C54B 113.9(9) . . ?
C53 C52 C54 113.9(7) . . ?
C53 C52 C51 115.3(5) . . ?
C53B C52 C51 111.0(6) . . ?
C54B C52 C51 114.2(7) . . ?
C54 C52 C51 112.7(5) . . ?
C53B C52 C55B 108.3(10) . . ?
C54B C52 C55B 104.9(10) . . ?
C51 C52 C55B 103.6(7) . . ?
C53 C52 C55 104.8(7) . . ?
C54 C52 C55 103.5(7) . . ?
C51 C52 C55 105.1(5) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C52 C53B H53D 109.5 . . ?
C52 C53B H53E 109.5 . . ?
H53D C53B H53E 109.5 . . ?
C52 C53B H53F 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
C52 C54B H54D 109.5 . . ?
C52 C54B H54E 109.5 . . ?
H54D C54B H54E 109.5 . . ?
C52 C54B H54F 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
C52 C55B H55D 109.5 . . ?
C52 C55B H55E 109.5 . . ?
H55D C55B H55E 109.5 . . ?
C52 C55B H55F 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?
C56 C51 C50 118.3(4) . . ?
C56 C51 C52 121.3(4) . . ?
C50 C51 C52 120.4(4) . . ?
C51 C50 C45 122.4(4) . . ?
C51 C50 H50 118.8 . . ?
C45 C50 H50 118.8 . . ?
C58 C59 C60 112.1(3) . . ?
C58 C59 C99 124.2(3) . . ?
C60 C59 C99 123.6(3) . . ?
C58 C59 B2 65.3(2) . . ?
C60 C59 B2 63.4(2) . . ?
C99 C59 B2 139.3(3) . . ?
C59 C58 C57 112.2(3) . . ?
C59 C58 C85 123.6(3) . . ?
C57 C58 C85 124.0(3) . . ?
C59 C58 B2 67.3(3) . . ?
C57 C58 B2 63.0(2) . . ?
C85 C58 B2 134.6(3) . . ?
C58 C57 B2 66.1(2) . . ?
C58 C57 Si4 107.6(3) . . ?
B2 C57 Si4 79.7(2) . . ?
C58 C57 Si5 126.0(3) . . ?
B2 C57 Si5 132.5(3) . . ?
Si4 C57 Si5 124.3(2) . . ?
C51 C56 C43 121.3(4) . . ?
C51 C56 H56 119.4 . . ?
C43 C56 H56 119.4 . . ?
Si6 C65 H65A 109.5 . . ?
Si6 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
Si6 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
Si6 C64 H64A 109.5 . . ?
Si6 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
Si6 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Si5 C63 H63A 109.5 . . ?
Si5 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
Si5 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Si5 C62 H62A 109.5 . . ?
Si5 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
Si5 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Si5 C61 H61A 109.5 . . ?
Si5 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
Si5 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C60 B2 66.8(2) . . ?
C59 C60 Si4 107.5(3) . . ?
B2 C60 Si4 78.9(2) . . ?
C59 C60 Si6 128.6(3) . . ?
B2 C60 Si6 123.6(2) . . ?
Si4 C60 Si6 123.8(2) . . ?
O2 C69 C70 111.5(4) . . ?
O2 C69 H69A 109.3 . . ?
C70 C69 H69A 109.3 . . ?
O2 C69 H69B 109.3 . . ?
C70 C69 H69B 109.3 . . ?
H69A C69 H69B 108.0 . . ?
C67 C68 O2 110.8(4) . . ?
C67 C68 H68A 109.5 . . ?
O2 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
O2 C68 H68B 109.5 . . ?
H68A C68 H68B 108.1 . . ?
C68 C67 H67A 109.5 . . ?
C68 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C68 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
Si6 C66 H66A 109.5 . . ?
Si6 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
Si6 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C100 C99 C112 119.4(4) . . ?
C100 C99 C59 124.9(3) . . ?
C112 C99 C59 115.5(3) . . ?
C93 C98 C85 121.0(4) . . ?
C93 C98 H98 119.5 . . ?
C85 C98 H98 119.5 . . ?
C94 C97 H97A 109.5 . . ?
C94 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C94 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C97 C94 C96 106.7(4) . . ?
C97 C94 C95 110.8(5) . . ?
C96 C94 C95 108.8(4) . . ?
C97 C94 C93 111.8(4) . . ?
C96 C94 C93 110.3(4) . . ?
C95 C94 C93 108.5(4) . . ?
C98 C93 C92 117.5(3) . . ?
C98 C93 C94 122.5(4) . . ?
C92 C93 C94 120.0(4) . . ?
C87 C92 C93 122.6(4) . . ?
C87 C92 H92 118.7 . . ?
C93 C92 H92 118.7 . . ?
C88 C91 H91A 109.5 . . ?
C88 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C88 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C88 C90 H90A 109.5 . . ?
C88 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C88 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C90 C88 C89 109.6(3) . . ?
C90 C88 C91 108.0(4) . . ?
C89 C88 C91 107.4(4) . . ?
C90 C88 C87 110.1(3) . . ?
C89 C88 C87 109.2(3) . . ?
C91 C88 C87 112.4(3) . . ?
C92 C87 C86 118.4(4) . . ?
C92 C87 C88 122.2(3) . . ?
C86 C87 C88 119.4(3) . . ?
C85 C86 C87 120.3(3) . . ?
C85 C86 H86 119.9 . . ?
C87 C86 H86 119.9 . . ?
C86 C85 C98 120.4(4) . . ?
C86 C85 C58 123.5(3) . . ?
C98 C85 C58 116.1(3) . . ?
C71 C84 C79 121.7(3) . . ?
C71 C84 H84 119.1 . . ?
C79 C84 H84 119.1 . . ?
C81 C80 C83 109.4(4) . . ?
C81 C80 C82 109.2(4) . . ?
C83 C80 C82 107.2(4) . . ?
C83B C80 C81B 109.0(12) . . ?
C83B C80 C79 115.4(9) . . ?
C81 C80 C79 110.3(4) . . ?
C83 C80 C79 112.9(4) . . ?
C82 C80 C79 107.7(4) . . ?
C81B C80 C79 115.3(9) . . ?
C83B C80 C82B 107.8(12) . . ?
C81B C80 C82B 103.3(11) . . ?
C79 C80 C82B 105.0(9) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C80 C83 H83A 109.5 . . ?
C80 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C80 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C80 C81B H81D 109.5 . . ?
C80 C81B H81E 109.5 . . ?
H81D C81B H81E 109.5 . . ?
C80 C81B H81F 109.5 . . ?
H81D C81B H81F 109.5 . . ?
H81E C81B H81F 109.5 . . ?
C80 C82B H82D 109.5 . . ?
C80 C82B H82E 109.5 . . ?
H82D C82B H82E 109.5 . . ?
C80 C82B H82F 109.5 . . ?
H82D C82B H82F 109.5 . . ?
H82E C82B H82F 109.5 . . ?
C80 C83B H83D 109.5 . . ?
C80 C83B H83E 109.5 . . ?
H83D C83B H83E 109.5 . . ?
C80 C83B H83F 109.5 . . ?
H83D C83B H83F 109.5 . . ?
H83E C83B H83F 109.5 . . ?
C84 C79 C78 117.9(4) . . ?
C84 C79 C80 119.9(3) . . ?
C78 C79 C80 122.3(3) . . ?
C73 C78 C79 122.8(3) . . ?
C73 C78 H78 118.6 . . ?
C79 C78 H78 118.6 . . ?
C74 C77 H77A 109.5 . . ?
C74 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C74 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C75 C74 C77 108.4(4) . . ?
C75 C74 C76 110.2(4) . . ?
C77 C74 C76 107.5(4) . . ?
C75 C74 C73 109.3(4) . . ?
C77 C74 C73 112.7(3) . . ?
C76 C74 C73 108.8(4) . . ?
C78 C73 C72 117.2(3) . . ?
C78 C73 C74 123.0(3) . . ?
C72 C73 C74 119.8(3) . . ?
C73 C72 C71 122.6(4) . . ?
C73 C72 H72 118.7 . . ?
C71 C72 H72 118.7 . . ?
C84 C71 C72 117.8(3) . . ?
C84 C71 B2 123.0(3) . . ?
C72 C71 B2 118.9(3) . . ?
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 . . ?
C108 C109 H10D 109.5 . . ?
C108 C109 H10E 109.5 . . ?
H10D C109 H10E 109.5 . . ?
C108 C109 H10F 109.5 . . ?
H10D C109 H10F 109.5 . . ?
H10E C109 H10F 109.5 . . ?
C109 C108 C111 110.1(6) . . ?
C109 C108 C110 109.2(7) . . ?
C111 C108 C110 105.6(7) . . ?
C109 C108 C107 112.3(4) . . ?
C111 C108 C107 112.3(4) . . ?
C110 C108 C107 107.1(5) . . ?
C112 C107 C106 118.0(4) . . ?
C112 C107 C108 120.6(4) . . ?
C106 C107 C108 121.3(4) . . ?
C107 C106 C101 122.7(4) . . ?
C107 C106 H106 118.6 . . ?
C101 C106 H106 118.6 . . ?
C102 C105 H10G 109.5 . . ?
C102 C105 H10H 109.5 . . ?
H10G C105 H10H 109.5 . . ?
C102 C105 H10I 109.5 . . ?
H10G C105 H10I 109.5 . . ?
H10H C105 H10I 109.5 . . ?
C102 C104 H10J 109.5 . . ?
C102 C104 H10K 109.5 . . ?
H10J C104 H10K 109.5 . . ?
C102 C104 H10L 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
C102 C103 H10M 109.5 . . ?
C102 C103 H10N 109.5 . . ?
H10M C103 H10N 109.5 . . ?
C102 C103 H10O 109.5 . . ?
H10M C103 H10O 109.5 . . ?
H10N C103 H10O 109.5 . . ?
C105 C102 C101 113.3(4) . . ?
C105 C102 C103 108.4(4) . . ?
C101 C102 C103 110.4(4) . . ?
C105 C102 C104 109.3(4) . . ?
C101 C102 C104 108.0(4) . . ?
C103 C102 C104 107.3(4) . . ?
C106 C101 C100 117.9(4) . . ?
C106 C101 C102 122.5(4) . . ?
C100 C101 C102 119.6(4) . . ?
C99 C100 C101 121.0(4) . . ?
C99 C100 H100 119.5 . . ?
C101 C100 H100 119.5 . . ?
C107 C112 C99 121.0(4) . . ?
C107 C112 H112 119.5 . . ?
C99 C112 H112 119.5 . . ?
C108 C111 H11C 109.5 . . ?
C108 C111 H11D 109.5 . . ?
H11C C111 H11D 109.5 . . ?
C108 C111 H11E 109.5 . . ?
H11C C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
C108 C110 H11F 109.5 . . ?
C108 C110 H11G 109.5 . . ?
H11F C110 H11G 109.5 . . ?
C108 C110 H11H 109.5 . . ?
H11F C110 H11H 109.5 . . ?
H11G C110 H11H 109.5 . . ?
F208 C203 F207 107.9(4) . . ?
F208 C203 F206 107.3(4) . . ?
F207 C203 F206 107.1(4) . . ?
F208 C203 C200 111.5(4) . . ?
F207 C203 C200 111.0(4) . . ?
F206 C203 C200 111.8(4) . . ?
F204 C202 F205 107.5(4) . . ?
F204 C202 F203 107.8(4) . . ?
F205 C202 F203 108.2(4) . . ?
F204 C202 C200 112.9(4) . . ?
F205 C202 C200 110.1(4) . . ?
F203 C202 C200 110.1(4) . . ?
F200 C201 F201 107.3(4) . . ?
F200 C201 F202 107.6(4) . . ?
F201 C201 F202 108.5(4) . . ?
F200 C201 C200 110.9(4) . . ?
F201 C201 C200 111.2(4) . . ?
F202 C201 C200 111.2(4) . . ?
O200 C200 C203 107.6(4) . . ?
O200 C200 C201 111.7(4) . . ?
C203 C200 C201 109.8(4) . . ?
O200 C200 C202 109.2(4) . . ?
C203 C200 C202 109.3(4) . . ?
C201 C200 C202 109.1(4) . . ?
C200 O200 Al1 148.9(3) . . ?
F308 C303 F306 108.3(4) . . ?
F308 C303 F307 106.6(4) . . ?
F306 C303 F307 107.1(4) . . ?
F308 C303 C300 113.2(4) . . ?
F306 C303 C300 111.0(4) . . ?
F307 C303 C300 110.5(4) . . ?
F304 C302 F303 107.6(4) . . ?
F304 C302 F305 108.5(4) . . ?
F303 C302 F305 107.5(4) . . ?
F304 C302 C300 112.1(4) . . ?
F303 C302 C300 110.7(4) . . ?
F305 C302 C300 110.3(4) . . ?
F300 C301 F301 107.6(4) . . ?
F300 C301 F302 107.6(4) . . ?
F301 C301 F302 108.1(4) . . ?
F300 C301 C300 110.7(4) . . ?
F301 C301 C300 111.1(4) . . ?
F302 C301 C300 111.6(4) . . ?
O300 C300 C301 111.7(3) . . ?
O300 C300 C303 111.0(4) . . ?
C301 C300 C303 109.1(4) . . ?
O300 C300 C302 107.2(4) . . ?
C301 C300 C302 109.3(4) . . ?
C303 C300 C302 108.6(4) . . ?
C300 O300 Al1 144.7(3) . . ?
C500 O500 Al1 149.0(3) . . ?
O500 C500 C502 110.7(3) . . ?
O500 C500 C503 111.3(3) . . ?
C502 C500 C503 108.9(3) . . ?
O500 C500 C501 108.1(3) . . ?
C502 C500 C501 108.8(3) . . ?
C503 C500 C501 108.9(3) . . ?
F502 C501 F501 108.3(4) . . ?
F502 C501 F500 107.4(4) . . ?
F501 C501 F500 107.2(4) . . ?
F502 C501 C500 110.8(4) . . ?
F501 C501 C500 112.4(4) . . ?
F500 C501 C500 110.6(3) . . ?
F503 C502 F505 107.8(4) . . ?
F503 C502 F504 107.2(3) . . ?
F505 C502 F504 107.0(4) . . ?
F503 C502 C500 111.6(3) . . ?
F505 C502 C500 110.1(3) . . ?
F504 C502 C500 112.9(4) . . ?
F506 C503 F507 107.5(3) . . ?
F506 C503 F508 107.7(4) . . ?
F507 C503 F508 107.3(3) . . ?
F506 C503 C500 110.6(3) . . ?
F507 C503 C500 111.1(3) . . ?
F508 C503 C500 112.4(3) . . ?
F406 C403 F407 107.0(5) . . ?
F406 C403 F408 107.6(5) . . ?
F407 C403 F408 107.8(4) . . ?
F406 C403 C400 110.5(4) . . ?
F407 C403 C400 111.7(5) . . ?
F408 C403 C400 111.9(5) . . ?
F403 C402 F404 108.6(5) . . ?
F403 C402 F405 105.6(5) . . ?
F404 C402 F405 105.5(5) . . ?
F403 C402 C400 112.4(4) . . ?
F404 C402 C400 114.5(5) . . ?
F405 C402 C400 109.8(5) . . ?
F402 C401 F400 106.6(5) . . ?
F402 C401 F401 108.3(4) . . ?
F400 C401 F401 109.2(5) . . ?
F402 C401 C400 110.8(4) . . ?
F400 C401 C400 112.5(4) . . ?
F401 C401 C400 109.3(4) . . ?
O400 C400 C402 109.3(4) . . ?
O400 C400 C403 111.9(4) . . ?
C402 C400 C403 107.5(4) . . ?
O400 C400 C401 108.5(4) . . ?
C402 C400 C401 111.3(4) . . ?
C403 C400 C401 108.3(4) . . ?
C400 O400 Al1 147.8(3) . . ?
Cl2 C700 Cl1 111.7(4) . . ?
Cl2 C700 H70D 109.3 . . ?
Cl1 C700 H70D 109.3 . . ?
Cl2 C700 H70E 109.3 . . ?
Cl1 C700 H70E 109.3 . . ?
H70D C700 H70E 107.9 . . ?
Cl3 C701 Cl4 112.1(3) . . ?
Cl3 C701 H70F 109.2 . . ?
Cl4 C701 H70F 109.2 . . ?
Cl3 C701 H70G 109.2 . . ?
Cl4 C701 H70G 109.2 . . ?
H70F C701 H70G 107.9 . . ?
Cl60 C600 Cl61 102.1(9) . . ?
Cl60 C600 H60A 111.3 . . ?
Cl61 C600 H60A 111.3 . . ?
Cl60 C600 H60B 111.3 . . ?
Cl61 C600 H60B 111.3 . . ?
H60A C600 H60B 109.2 . . ?
Cl62 C601 Cl63 111.3(10) . . ?
Cl62 C601 H60C 109.4 . . ?
Cl63 C601 H60C 109.4 . . ?
Cl62 C601 H60D 109.4 . . ?
Cl63 C601 H60D 109.4 . . ?
H60C C601 H60D 108.0 . . ?
Cl92 C900 Cl93 114.8(9) . . ?
Cl91 C900 Cl90 88.9(5) . . ?
Cl91 C900 H90X 113.8 . . ?
Cl90 C900 H90X 113.8 . . ?
Cl91 C900 H90Y 113.8 . . ?
Cl90 C900 H90Y 113.8 . . ?
H90X C900 H90Y 111.1 . . ?
Cl92 C900 H90M 108.6 . . ?
Cl93 C900 H90M 108.6 . . ?
Cl92 C900 H90N 108.6 . . ?
Cl93 C900 H90N 108.6 . . ?
H90M C900 H90N 107.6 . . ?
C1B O1A Al2 147.2(5) . . ?
O1A C1B C2B 110.4(8) . . ?
O1A C1B C4B 110.4(8) . . ?
C2B C1B C4B 109.7(8) . . ?
O1A C1B C3B 107.2(7) . . ?
C2B C1B C3B 111.4(9) . . ?
C4B C1B C3B 107.8(8) . . ?
F1B C2B F2B 99.5(7) . . ?
F1B C2B F3B 111.6(8) . . ?
F2B C2B F3B 117.3(8) . . ?
F1B C2B C1B 112.0(8) . . ?
F2B C2B C1B 110.4(8) . . ?
F3B C2B C1B 106.1(7) . . ?
F5B C3B F6B 104.7(8) . . ?
F5B C3B F4B 113.1(9) . . ?
F6B C3B F4B 110.0(8) . . ?
F5B C3B C1B 110.5(8) . . ?
F6B C3B C1B 110.7(9) . . ?
F4B C3B C1B 107.8(8) . . ?
F7B C4B F8B 104.2(7) . . ?
F7B C4B F9B 109.0(8) . . ?
F8B C4B F9B 110.7(7) . . ?
F7B C4B C1B 114.8(8) . . ?
F8B C4B C1B 112.3(8) . . ?
F9B C4B C1B 106.0(7) . . ?
C1C O1B Al2 147.5(5) . . ?
O1B C1C C3C 111.9(7) . . ?
O1B C1C C2C 109.5(6) . . ?
C3C C1C C2C 109.1(7) . . ?
O1B C1C C4C 110.1(7) . . ?
C3C C1C C4C 109.2(6) . . ?
C2C C1C C4C 107.0(7) . . ?
F3C C2C F2C 108.0(7) . . ?
F3C C2C F1C 107.6(7) . . ?
F2C C2C F1C 108.9(6) . . ?
F3C C2C C1C 109.5(7) . . ?
F2C C2C C1C 113.3(7) . . ?
F1C C2C C1C 109.4(6) . . ?
F4C C3C F6C 105.9(7) . . ?
F4C C3C F5C 105.7(8) . . ?
F6C C3C F5C 104.5(7) . . ?
F4C C3C C1C 110.7(7) . . ?
F6C C3C C1C 113.4(7) . . ?
F5C C3C C1C 115.9(7) . . ?
F9C C4C F8C 107.8(7) . . ?
F9C C4C F7C 104.9(7) . . ?
F8C C4C F7C 107.5(7) . . ?
F9C C4C C1C 111.8(7) . . ?
F8C C4C C1C 113.2(7) . . ?
F7C C4C C1C 111.2(7) . . ?
C1D O1C Al2 146.9(5) . . ?
O1C C1D C3D 110.5(6) . . ?
O1C C1D C4D 112.8(7) . . ?
C3D C1D C4D 107.8(6) . . ?
O1C C1D C2D 110.0(6) . . ?
C3D C1D C2D 107.5(7) . . ?
C4D C1D C2D 108.2(6) . . ?
F2D C2D F3D 109.6(7) . . ?
F2D C2D F1D 108.0(7) . . ?
F3D C2D F1D 109.2(7) . . ?
F2D C2D C1D 113.2(7) . . ?
F3D C2D C1D 109.4(6) . . ?
F1D C2D C1D 107.3(6) . . ?
F6D C3D F4D 108.1(7) . . ?
F6D C3D F5D 107.6(8) . . ?
F4D C3D F5D 106.0(7) . . ?
F6D C3D C1D 113.7(7) . . ?
F4D C3D C1D 111.3(7) . . ?
F5D C3D C1D 109.7(7) . . ?
F9D C4D F8D 108.1(6) . . ?
F9D C4D F7D 107.0(7) . . ?
F8D C4D F7D 108.7(6) . . ?
F9D C4D C1D 109.7(6) . . ?
F8D C4D C1D 113.5(7) . . ?
F7D C4D C1D 109.6(6) . . ?
C1E O1D Al2 151.4(5) . . ?
O1D C1E C2E 108.6(6) . . ?
O1D C1E C3E 111.9(7) . . ?
C2E C1E C3E 109.9(6) . . ?
O1D C1E C4E 109.2(6) . . ?
C2E C1E C4E 108.5(7) . . ?
C3E C1E C4E 108.7(6) . . ?
F1E C2E F3E 109.7(7) . . ?
F1E C2E F2E 106.0(6) . . ?
F3E C2E F2E 103.4(6) . . ?
F1E C2E C1E 112.0(6) . . ?
F3E C2E C1E 113.5(7) . . ?
F2E C2E C1E 111.7(6) . . ?
F6E C3E F5E 108.2(6) . . ?
F6E C3E F4E 107.5(6) . . ?
F5E C3E F4E 106.0(6) . . ?
F6E C3E C1E 114.0(6) . . ?
F5E C3E C1E 109.2(6) . . ?
F4E C3E C1E 111.6(5) . . ?
F9E C4E F7E 106.5(6) . . ?
F9E C4E F8E 107.4(6) . . ?
F7E C4E F8E 105.1(6) . . ?
F9E C4E C1E 114.7(6) . . ?
F7E C4E C1E 112.0(6) . . ?
F8E C4E C1E 110.6(6) . . ?
C1A O1E Al2 167.9(14) . . ?
O1E C1A C4A 106.2(13) . . ?
O1E C1A C3A 109.0(14) . . ?
C4A C1A C3A 112.0(13) . . ?
O1E C1A C2A 112.4(14) . . ?
C4A C1A C2A 110.0(12) . . ?
C3A C1A C2A 107.3(12) . . ?
F3A C2A F2A 104.7(13) . . ?
F3A C2A F1A 109.9(14) . . ?
F2A C2A F1A 103.8(13) . . ?
F3A C2A C1A 116.2(12) . . ?
F2A C2A C1A 115.2(14) . . ?
F1A C2A C1A 106.4(12) . . ?
F4A C3A F6A 106.0(13) . . ?
F4A C3A F5A 109.7(13) . . ?
F6A C3A F5A 106.7(13) . . ?
F4A C3A C1A 113.2(12) . . ?
F6A C3A C1A 111.5(14) . . ?
F5A C3A C1A 109.3(13) . . ?
F9A C4A F8A 111.9(14) . . ?
F9A C4A F7A 105.4(14) . . ?
F8A C4A F7A 102.8(13) . . ?
F9A C4A C1A 110.8(12) . . ?
F8A C4A C1A 112.4(14) . . ?
F7A C4A C1A 113.1(13) . . ?
C1F O1F Al2 151.9(11) . . ?
O1F C1F C3F 108.6(12) . . ?
O1F C1F C4F 107.7(11) . . ?
C3F C1F C4F 111.7(11) . . ?
O1F C1F C2F 105.5(12) . . ?
C3F C1F C2F 112.6(11) . . ?
C4F C1F C2F 110.4(11) . . ?
F3F C2F F2F 108.4(13) . . ?
F3F C2F F1F 109.5(13) . . ?
F2F C2F F1F 104.7(12) . . ?
F3F C2F C1F 112.0(12) . . ?
F2F C2F C1F 110.5(12) . . ?
F1F C2F C1F 111.4(12) . . ?
F4F C3F F6F 108.4(12) . . ?
F4F C3F F5F 105.6(12) . . ?
F6F C3F F5F 106.6(12) . . ?
F4F C3F C1F 112.2(12) . . ?
F6F C3F C1F 112.8(12) . . ?
F5F C3F C1F 110.9(11) . . ?
F9F C4F F8F 107.7(11) . . ?
F9F C4F F7F 106.2(12) . . ?
F8F C4F F7F 108.7(12) . . ?
F9F C4F C1F 112.6(11) . . ?
F8F C4F C1F 110.3(12) . . ?
F7F C4F C1F 111.1(11) . . ?
C1G O1G Al2 157.1(10) . . ?
O1G C1G C4G 109.4(12) . . ?
O1G C1G C2G 109.9(12) . . ?
C4G C1G C2G 109.8(11) . . ?
O1G C1G C3G 108.7(11) . . ?
C4G C1G C3G 110.1(11) . . ?
C2G C1G C3G 108.9(10) . . ?
F3G C2G F1G 105.2(11) . . ?
F3G C2G F2G 109.9(12) . . ?
F1G C2G F2G 106.5(10) . . ?
F3G C2G C1G 111.9(11) . . ?
F1G C2G C1G 110.6(11) . . ?
F2G C2G C1G 112.3(11) . . ?
F6G C3G F4G 107.2(11) . . ?
F6G C3G F5G 111.6(14) . . ?
F4G C3G F5G 111.7(14) . . ?
F6G C3G C1G 113.1(12) . . ?
F4G C3G C1G 111.3(12) . . ?
F5G C3G C1G 102.0(12) . . ?
F9G C4G F8G 110.6(12) . . ?
F9G C4G F7G 109.4(12) . . ?
F8G C4G F7G 105.6(11) . . ?
F9G C4G C1G 110.1(12) . . ?
F8G C4G C1G 112.2(12) . . ?
F7G C4G C1G 108.8(10) . . ?
C1H O1H Al2 155.1(10) . . ?
O1H C1H C4H 110.6(12) . . ?
O1H C1H C2H 110.7(12) . . ?
C4H C1H C2H 108.6(11) . . ?
O1H C1H C3H 105.1(12) . . ?
C4H C1H C3H 111.5(11) . . ?
C2H C1H C3H 110.3(11) . . ?
F3H C2H F1H 118.7(14) . . ?
F3H C2H F2H 104.0(11) . . ?
F1H C2H F2H 122.9(14) . . ?
F3H C2H C1H 107.3(11) . . ?
F1H C2H C1H 100.2(12) . . ?
F2H C2H C1H 101.2(12) . . ?
F5H C3H F6H 127.7(13) . . ?
F5H C3H F4H 117.9(12) . . ?
F6H C3H F4H 105.4(11) . . ?
F5H C3H C1H 99.8(10) . . ?
F6H C3H C1H 101.3(11) . . ?
F4H C3H C1H 98.7(12) . . ?
F9H C4H F8H 102.1(11) . . ?
F9H C4H F7H 121.7(12) . . ?
F8H C4H F7H 117.1(11) . . ?
F9H C4H C1H 105.9(11) . . ?
F8H C4H C1H 108.3(11) . . ?
F7H C4H C1H 100.9(10) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C3 C2 1.425(5) . ?
C3 C43 1.481(5) . ?
C3 C4 1.485(5) . ?
C3 B1 1.788(6) . ?
Si3 C10 1.864(5) . ?
Si3 C8 1.865(4) . ?
Si3 C9 1.867(4) . ?
Si3 C4 1.881(4) . ?
Si5 C62 1.859(5) . ?
Si5 C61 1.865(5) . ?
Si5 C63 1.867(4) . ?
Si5 C57 1.885(4) . ?
C5 Si2 1.864(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 Si2 1.862(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
Si6 C64 1.863(5) . ?
Si6 C66 1.866(4) . ?
Si6 C65 1.869(5) . ?
Si6 C60 1.885(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 Si2 1.863(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.483(7) . ?
C11 O1 1.491(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 O1 1.490(5) . ?
C13 C14 1.491(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C15 C16 1.398(5) . ?
C15 C17 1.405(5) . ?
C15 H15 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 C28 1.398(6) . ?
C16 B1 1.559(5) . ?
C17 C22 1.389(6) . ?
C17 C18 1.537(5) . ?
C18 C19 1.531(7) . ?
C18 C21 1.536(6) . ?
C18 C20 1.538(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
O1 Si1 1.792(3) . ?
Al1 O200 1.716(3) . ?
Al1 O400 1.716(3) . ?
Al1 O500 1.725(3) . ?
Al1 O300 1.734(3) . ?
B1 C1 1.706(6) . ?
B1 C4 1.720(6) . ?
B1 C2 1.751(5) . ?
B1 Si1 2.251(4) . ?
C1 C2 1.479(5) . ?
C1 Si1 1.813(4) . ?
C1 Si2 1.887(4) . ?
Si1 C4 1.820(4) . ?
Si1 H1 1.28(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C24 C27 1.516(7) . ?
C24 C25 1.521(6) . ?
C24 C26 1.522(8) . ?
C24 C23 1.535(6) . ?
C23 C22 1.390(6) . ?
C23 C28 1.400(5) . ?
C22 H22 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 H28 0.9500 . ?
C29 C42 1.387(5) . ?
C29 C30 1.396(5) . ?
C29 C2 1.491(5) . ?
O2 C69 1.490(5) . ?
O2 C68 1.502(5) . ?
O2 Si4 1.799(3) . ?
Al2 O1F 1.628(11) . ?
Al2 O1G 1.638(12) . ?
Al2 O1D 1.694(5) . ?
Al2 O1A 1.704(6) . ?
Al2 O1B 1.724(5) . ?
Al2 O1E 1.725(16) . ?
Al2 O1H 1.740(13) . ?
Al2 O1C 1.781(5) . ?
B2 C71 1.556(5) . ?
B2 C57 1.707(6) . ?
B2 C60 1.729(6) . ?
B2 C58 1.751(5) . ?
B2 C59 1.778(5) . ?
B2 Si4 2.257(4) . ?
C30 C31 1.386(6) . ?
C30 H30 0.9500 . ?
C32 C34 1.524(6) . ?
C32 C33 1.525(6) . ?
C32 C31 1.537(5) . ?
C32 C35 1.537(6) . ?
C31 C36 1.408(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.398(5) . ?
C36 H36 0.9500 . ?
C37 C42 1.406(6) . ?
C37 C38 1.538(6) . ?
C38 C39 1.515(7) . ?
C38 C40 1.525(6) . ?
C38 C41 1.545(7) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42 0.9500 . ?
C45 C44 1.397(6) . ?
C45 C50 1.399(6) . ?
C45 C46 1.533(6) . ?
C44 C43 1.395(6) . ?
C44 H44 0.9500 . ?
C43 C56 1.394(5) . ?
C46 C48B 1.451(10) . ?
C46 C49B 1.480(9) . ?
C46 C48 1.495(8) . ?
C46 C49 1.521(8) . ?
C46 C47B 1.647(9) . ?
C46 C47 1.662(8) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
C49B H49D 0.9800 . ?
C49B H49E 0.9800 . ?
C49B H49F 0.9800 . ?
Si4 C57 1.813(4) . ?
Si4 C60 1.821(4) . ?
Si4 H2 1.35(5) . ?
C52 C53 1.475(9) . ?
C52 C53B 1.478(11) . ?
C52 C54B 1.491(11) . ?
C52 C54 1.494(8) . ?
C52 C51 1.536(6) . ?
C52 C55B 1.569(12) . ?
C52 C55 1.619(10) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C53B H53D 0.9800 . ?
C53B H53E 0.9800 . ?
C53B H53F 0.9800 . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 0.9800 . ?
C55B H55D 0.9800 . ?
C55B H55E 0.9800 . ?
C55B H55F 0.9800 . ?
C51 C56 1.385(6) . ?
C51 C50 1.393(7) . ?
C50 H50 0.9500 . ?
C59 C58 1.417(5) . ?
C59 C60 1.477(5) . ?
C59 C99 1.492(5) . ?
C58 C57 1.484(5) . ?
C58 C85 1.492(5) . ?
C56 H56 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C69 C70 1.496(7) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C68 C67 1.500(6) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C99 C100 1.385(6) . ?
C99 C112 1.401(5) . ?
C98 C93 1.386(6) . ?
C98 C85 1.400(5) . ?
C98 H98 0.9500 . ?
C97 C94 1.524(7) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C96 C94 1.527(7) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C95 C94 1.531(7) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C94 C93 1.535(5) . ?
C93 C92 1.409(6) . ?
C92 C87 1.389(5) . ?
C92 H92 0.9500 . ?
C91 C88 1.537(6) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C90 C88 1.527(6) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C89 C88 1.531(6) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C88 C87 1.539(5) . ?
C87 C86 1.399(5) . ?
C86 C85 1.382(5) . ?
C86 H86 0.9500 . ?
C84 C71 1.396(5) . ?
C84 C79 1.399(5) . ?
C84 H84 0.9500 . ?
C80 C83B 1.508(13) . ?
C80 C81 1.513(6) . ?
C80 C83 1.524(6) . ?
C80 C82 1.530(7) . ?
C80 C81B 1.530(13) . ?
C80 C79 1.534(5) . ?
C80 C82B 1.553(13) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C81B H81D 0.9800 . ?
C81B H81E 0.9800 . ?
C81B H81F 0.9800 . ?
C82B H82D 0.9800 . ?
C82B H82E 0.9800 . ?
C82B H82F 0.9800 . ?
C83B H83D 0.9800 . ?
C83B H83E 0.9800 . ?
C83B H83F 0.9800 . ?
C79 C78 1.400(5) . ?
C78 C73 1.390(6) . ?
C78 H78 0.9500 . ?
C77 C74 1.531(6) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C76 C74 1.533(7) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C75 C74 1.525(7) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C74 C73 1.534(5) . ?
C73 C72 1.398(5) . ?
C72 C71 1.402(5) . ?
C72 H72 0.9500 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C109 C108 1.488(7) . ?
C109 H10D 0.9800 . ?
C109 H10E 0.9800 . ?
C109 H10F 0.9800 . ?
C108 C111 1.516(9) . ?
C108 C110 1.524(10) . ?
C108 C107 1.540(6) . ?
C107 C112 1.386(6) . ?
C107 C106 1.386(6) . ?
C106 C101 1.393(6) . ?
C106 H106 0.9500 . ?
C105 C102 1.515(7) . ?
C105 H10G 0.9800 . ?
C105 H10H 0.9800 . ?
C105 H10I 0.9800 . ?
C104 C102 1.548(7) . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
C103 C102 1.541(7) . ?
C103 H10M 0.9800 . ?
C103 H10N 0.9800 . ?
C103 H10O 0.9800 . ?
C102 C101 1.533(6) . ?
C101 C100 1.395(6) . ?
C100 H100 0.9500 . ?
C112 H112 0.9500 . ?
C111 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C110 H11F 0.9800 . ?
C110 H11G 0.9800 . ?
C110 H11H 0.9800 . ?
F208 C203 1.324(6) . ?
F207 C203 1.335(6) . ?
F206 C203 1.352(6) . ?
F205 C202 1.333(6) . ?
F204 C202 1.326(6) . ?
C203 C200 1.535(7) . ?
F203 C202 1.339(6) . ?
C202 C200 1.559(6) . ?
F202 C201 1.342(6) . ?
C201 F200 1.326(6) . ?
C201 F201 1.329(6) . ?
C201 C200 1.551(6) . ?
C200 O200 1.358(5) . ?
F308 C303 1.331(6) . ?
F307 C303 1.341(5) . ?
F306 C303 1.334(6) . ?
F305 C302 1.335(6) . ?
F304 C302 1.323(6) . ?
C303 C300 1.552(7) . ?
F303 C302 1.327(6) . ?
C302 C300 1.564(7) . ?
F302 C301 1.341(5) . ?
C301 F300 1.325(6) . ?
C301 F301 1.328(6) . ?
C301 C300 1.549(6) . ?
C300 O300 1.349(5) . ?
O500 C500 1.350(5) . ?
C500 C502 1.547(5) . ?
C500 C503 1.562(6) . ?
C500 C501 1.565(6) . ?
C501 F502 1.317(5) . ?
C501 F501 1.331(5) . ?
C501 F500 1.339(5) . ?
C502 F503 1.329(5) . ?
C502 F505 1.329(5) . ?
C502 F504 1.342(5) . ?
C503 F506 1.324(5) . ?
C503 F507 1.330(5) . ?
C503 F508 1.331(5) . ?
F408 C403 1.353(6) . ?
F407 C403 1.335(6) . ?
F406 C403 1.319(7) . ?
F405 C402 1.368(8) . ?
F404 C402 1.326(6) . ?
C403 C400 1.545(8) . ?
F403 C402 1.317(6) . ?
C402 C400 1.539(7) . ?
F402 C401 1.322(7) . ?
C401 F400 1.337(6) . ?
C401 F401 1.343(7) . ?
C401 C400 1.549(6) . ?
C400 O400 1.352(5) . ?
C700 Cl2 1.741(6) . ?
C700 Cl1 1.756(6) . ?
C700 H70D 0.9900 . ?
C700 H70E 0.9900 . ?
C701 Cl3 1.755(6) . ?
C701 Cl4 1.758(7) . ?
C701 H70F 0.9900 . ?
C701 H70G 0.9900 . ?
C600 Cl60 1.781(15) . ?
C600 Cl61 1.809(14) . ?
C600 H60A 0.9900 . ?
C600 H60B 0.9900 . ?
C601 Cl62 1.761(13) . ?
C601 Cl63 1.791(14) . ?
C601 H60C 0.9900 . ?
C601 H60D 0.9900 . ?
C900 Cl92 1.636(13) . ?
C900 Cl91 1.916(12) . ?
C900 Cl93 1.919(12) . ?
C900 Cl90 1.999(12) . ?
C900 H90X 0.9900 . ?
C900 H90Y 0.9900 . ?
C900 H90M 0.9900 . ?
C900 H90N 0.9900 . ?
O1A C1B 1.380(14) . ?
C1B C2B 1.476(12) . ?
C1B C4B 1.491(11) . ?
C1B C3B 1.493(12) . ?
C2B F1B 1.387(10) . ?
C2B F2B 1.406(9) . ?
C2B F3B 1.440(10) . ?
C3B F5B 1.375(10) . ?
C3B F6B 1.396(9) . ?
C3B F4B 1.411(10) . ?
C4B F7B 1.351(10) . ?
C4B F8B 1.381(9) . ?
C4B F9B 1.467(10) . ?
O1B C1C 1.342(12) . ?
C1C C3C 1.545(10) . ?
C1C C2C 1.546(11) . ?
C1C C4C 1.571(10) . ?
C2C F3C 1.314(9) . ?
C2C F2C 1.326(8) . ?
C2C F1C 1.349(9) . ?
C3C F4C 1.319(8) . ?
C3C F6C 1.332(8) . ?
C3C F5C 1.340(10) . ?
C4C F9C 1.314(9) . ?
C4C F8C 1.323(8) . ?
C4C F7C 1.339(9) . ?
O1C C1D 1.320(11) . ?
C1D C3D 1.550(11) . ?
C1D C4D 1.550(10) . ?
C1D C2D 1.557(10) . ?
C2D F2D 1.335(8) . ?
C2D F3D 1.354(9) . ?
C2D F1D 1.358(9) . ?
C3D F6D 1.334(9) . ?
C3D F4D 1.340(9) . ?
C3D F5D 1.355(9) . ?
C4D F9D 1.328(8) . ?
C4D F8D 1.333(8) . ?
C4D F7D 1.346(9) . ?
O1D C1E 1.333(11) . ?
C1E C2E 1.528(9) . ?
C1E C3E 1.551(8) . ?
C1E C4E 1.567(9) . ?
C2E F1E 1.319(8) . ?
C2E F3E 1.329(10) . ?
C2E F2E 1.356(8) . ?
C3E F6E 1.297(8) . ?
C3E F5E 1.338(8) . ?
C3E F4E 1.342(8) . ?
C4E F9E 1.275(7) . ?
C4E F7E 1.333(8) . ?
C4E F8E 1.366(8) . ?
O1E C1A 1.29(3) . ?
C1A C4A 1.513(19) . ?
C1A C3A 1.518(19) . ?
C1A C2A 1.523(18) . ?
C2A F3A 1.282(13) . ?
C2A F2A 1.331(13) . ?
C2A F1A 1.378(13) . ?
C3A F4A 1.306(13) . ?
C3A F6A 1.350(13) . ?
C3A F5A 1.353(13) . ?
C4A F9A 1.299(13) . ?
C4A F8A 1.316(13) . ?
C4A F7A 1.350(13) . ?
O1F C1F 1.38(2) . ?
C1F C3F 1.503(16) . ?
C1F C4F 1.513(17) . ?
C1F C2F 1.519(17) . ?
C2F F3F 1.316(13) . ?
C2F F2F 1.326(13) . ?
C2F F1F 1.342(13) . ?
C3F F4F 1.329(13) . ?
C3F F6F 1.332(12) . ?
C3F F5F 1.350(13) . ?
C4F F9F 1.319(13) . ?
C4F F8F 1.340(12) . ?
C4F F7F 1.343(13) . ?
O1G C1G 1.36(2) . ?
C1G C4G 1.531(16) . ?
C1G C2G 1.545(16) . ?
C1G C3G 1.554(17) . ?
C2G F3G 1.316(12) . ?
C2G F1G 1.335(12) . ?
C2G F2G 1.342(12) . ?
C3G F6G 1.320(12) . ?
C3G F4G 1.330(12) . ?
C3G F5G 1.330(13) . ?
C4G F9G 1.316(12) . ?
C4G F8G 1.321(12) . ?
C4G F7G 1.347(12) . ?
O1H C1H 1.35(3) . ?
C1H C4H 1.597(16) . ?
C1H C2H 1.610(17) . ?
C1H C3H 1.632(17) . ?
C2H F3H 1.354(12) . ?
C2H F1H 1.355(13) . ?
C2H F2H 1.410(12) . ?
C3H F5H 1.374(12) . ?
C3H F6H 1.399(12) . ?
C3H F4H 1.416(13) . ?
C4H F9H 1.367(12) . ?
C4H F8H 1.368(12) . ?
C4H F7H 1.406(12) . ?
