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#$Date: 2024-01-06 10:19:16 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288814 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/01/1570151.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_1570151
loop_
_publ_author_name
'Xu, Tongle'
'Lv, Jie'
'Zheng, Daming'
'Luo, Zhenghui'
'Jee, Min Hun'
'Ran, Guangliu'
'Chen, Zhanxiang'
'Huang, Zhongyan'
'Ren, Jiaqi'
'Li, Yuxiang'
'Zhang, Cai’e'
'Hu, Hanlin'
'Pauporté, Thierry'
'Zhang, Wenkai'
'Woo, Han Young'
'Yang, Chuluo'
_publ_section_title
;
 Regulating the reorganization energy and crystal packing of
 small-molecule donors enables the high performance of binary
 all-small-molecule organic solar cells with a slow film growth rate
;
_journal_issue                   12
_journal_name_full               'Energy & Environmental Science'
_journal_page_first              5933
_journal_page_last               5943
_journal_paper_doi               10.1039/D3EE02129G
_journal_volume                  16
_journal_year                    2023
_chemical_formula_moiety         'C108 H138 Cl2 N2 O2 S12 Si2'
_chemical_formula_sum            'C108 H140 Cl2 N2 O2 S12 Si2'
_chemical_formula_weight         2010.01
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-10-04
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-10-05 deposited with the CCDC.	2023-10-18 downloaded from the CCDC.
;
_cell_angle_alpha                76.1350(10)
_cell_angle_beta                 82.2320(10)
_cell_angle_gamma                80.1740(10)
_cell_formula_units_Z            1
_cell_length_a                   9.8191(3)
_cell_length_b                   14.0215(5)
_cell_length_c                   20.6969(7)
_cell_measurement_reflns_used    9666
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      60.633
_cell_measurement_theta_min      3.067
_cell_volume                     2712.64(16)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            88615
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.907
_diffrn_reflns_theta_min         1.922
_diffrn_source_current           3.57
_diffrn_source_power             0.24954300000000001
_diffrn_source_voltage           69.9
_exptl_absorpt_coefficient_mu    2.161
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0901 before and 0.0565 after correction.
The Ratio of minimum to maximum transmission is 0.8459.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.263
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.054
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         9786
_refine_ls_number_restraints     101
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0508
_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)+(0.0885P)²+2.0890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1466
_refine_ls_wR_factor_ref         0.1501
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8888
_reflns_number_total             9786
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ee02129g2.cif
_cod_data_source_block           221221_t27_0m
_cod_depositor_comments
'Adding full bibliography for 1570150--1570151.cif.'
_cod_database_code               1570151
_shelx_shelxl_version_number     2019/2
_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_max   0.892
_shelx_estimated_absorpt_t_min   0.600
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C50-C51A
 1.5 with sigma of 0.02
 C51A-C55
 1.5 with sigma of 0.02
 C51A-C56
 2.5 with sigma of 0.04
 C50-C51 \\sim C50-C51A
 with sigma of 0.02
 C51-C52 \\sim C51A-C52
 with sigma of 0.02
 C51-C55 \\sim C51A-C55
 with sigma of 0.02
3. Rigid bond restraints
 C49, C50
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C49 \\sim C50 \\sim C51A \\sim C51 \\sim C52 \\sim C55 \\sim C56 \\sim C53
\\sim C54 \\sim C57: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
5. Others
 Sof(H50C)=Sof(H50D)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(C56)=Sof(H56A)=Sof(H56B)=
 Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=Sof(C51A)=Sof(H51C)=Sof(H51D)=1-FVAR(1)
 Sof(H50A)=Sof(H50B)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(C52)=Sof(H52A)=Sof(H52B)=
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C4(H4A,H4B), C5(H5A,H5B), C7(H7A,H7B), C8(H8A,H8B),
 C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B),
  C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,
 H39B), C49(H49A,H49B), C50(H50A,H50B), C50(H50C,H50D), C51(H51A,H51B),
 C52(H52A,H52B), C53(H53A,H53B), C55(H55A,H55B), C56(H56A,H56B), C51A(H51C,H51D)
6.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C14(H14), C15(H15), C22(H22), C32(H32), C42(H42), C43(H43),
 C45(H45), C0AA(H0AA)
6.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C9(H9A,H9B,H9C), C30(H30A,H30B,H30C),
 C40(H40A,H40B,H40C), C54(H54A,H54B,H54C), C57(H57A,H57B,H57C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Cl1 Cl 1.06047(10) -0.32765(5) 0.77324(3) 0.0644(2) Uani 1 1 d . . . . .
S1 S 0.80014(6) 0.11358(4) 0.59501(3) 0.03786(15) Uani 1 1 d . . . . .
S2 S 0.50207(5) 0.31989(4) 0.47145(3) 0.03481(15) Uani 1 1 d . . . . .
S3 S 0.18998(5) 0.55123(4) 0.53435(3) 0.03429(15) Uani 1 1 d . . . . .
S4 S -0.12171(5) 0.74942(4) 0.41497(3) 0.03569(15) Uani 1 1 d . . . . .
S5 S -0.34485(6) 0.87234(4) 0.31831(3) 0.04207(16) Uani 1 1 d . . . . .
S6 S -0.52982(9) 0.92944(7) 0.20951(4) 0.0660(2) Uani 1 1 d . . . . .
Si1 Si 1.06843(7) -0.17783(5) 0.87787(3) 0.04279(18) Uani 1 1 d . . . . .
O1 O -0.5432(2) 1.06698(16) 0.41009(11) 0.0667(6) Uani 1 1 d . . . . .
N1 N -0.5440(2) 1.01805(16) 0.31264(11) 0.0435(5) Uani 1 1 d . . . . .
C1 C 0.9015(3) -0.2232(2) 0.91716(14) 0.0558(7) Uani 1 1 d . . . . .
H1A H 0.891410 -0.281232 0.899751 0.067 Uiso 1 1 calc R U . . .
H1B H 0.906724 -0.246015 0.965989 0.067 Uiso 1 1 calc R U . . .
C2 C 0.7726(3) -0.1467(3) 0.90505(17) 0.0699(9) Uani 1 1 d . . . . .
H2A H 0.763499 -0.127136 0.856415 0.084 Uiso 1 1 calc R U . . .
H2B H 0.784973 -0.086759 0.919746 0.084 Uiso 1 1 calc R U . . .
C3 C 0.6384(4) -0.1826(4) 0.9411(2) 0.0967(14) Uani 1 1 d . . . . .
H3A H 0.559482 -0.131190 0.928819 0.145 Uiso 1 1 calc R U . . .
H3B H 0.642903 -0.196561 0.989553 0.145 Uiso 1 1 calc R U . . .
H3C H 0.626657 -0.243311 0.928131 0.145 Uiso 1 1 calc R U . . .
C4 C 1.0847(3) -0.0669(2) 0.91095(12) 0.0483(6) Uani 1 1 d . . . . .
H4A H 1.010986 -0.012613 0.893856 0.058 Uiso 1 1 calc R U . . .
H4B H 1.065523 -0.084444 0.960234 0.058 Uiso 1 1 calc R U . . .
C5 C 1.2224(3) -0.0266(3) 0.89446(16) 0.0644(8) Uani 1 1 d . . . . .
H5A H 1.297317 -0.080435 0.910701 0.077 Uiso 1 1 calc R U . . .
H5B H 1.241020 -0.006140 0.845257 0.077 Uiso 1 1 calc R U . . .
C6 C 1.2274(5) 0.0606(3) 0.9245(2) 0.0853(11) Uani 1 1 d . . . . .
H6A H 1.160708 0.117013 0.904903 0.128 Uiso 1 1 calc R U . . .
H6B H 1.321165 0.079038 0.915179 0.128 Uiso 1 1 calc R U . . .
H6C H 1.203652 0.042429 0.972989 0.128 Uiso 1 1 calc R U . . .
C7 C 1.2218(3) -0.2753(2) 0.89974(14) 0.0575(7) Uani 1 1 d . . . . .
H7A H 1.220812 -0.329643 0.876910 0.069 Uiso 1 1 calc R U . . .
H7B H 1.307838 -0.245871 0.882271 0.069 Uiso 1 1 calc R U . . .
C8 C 1.2260(4) -0.3189(3) 0.97385(17) 0.0851(12) Uani 1 1 d . . . . .
H8A H 1.217794 -0.264002 0.997212 0.102 Uiso 1 1 calc R U . . .
H8B H 1.144546 -0.354051 0.990449 0.102 Uiso 1 1 calc R U . . .
C9 C 1.3560(5) -0.3902(3) 0.9919(2) 0.0965(14) Uani 1 1 d . . . . .
H9A H 1.364203 -0.445869 0.969939 0.145 Uiso 1 1 calc R U . . .
H9B H 1.350822 -0.415376 1.040501 0.145 Uiso 1 1 calc R U . . .
H9C H 1.437336 -0.355744 0.977023 0.145 Uiso 1 1 calc R U . . .
C10 C 1.0605(2) -0.13701(18) 0.78368(11) 0.0379(5) Uani 1 1 d . . . . .
C11 C 1.0547(3) -0.19958(16) 0.74112(12) 0.0393(5) Uani 1 1 d . . . . .
C12 C 1.0432(2) -0.16675(16) 0.67305(11) 0.0362(5) Uani 1 1 d . . . . .
H12 H 1.039856 -0.213035 0.646662 0.043 Uiso 1 1 calc R U . . .
C13 C 1.0365(2) -0.06607(16) 0.64335(10) 0.0317(4) Uani 1 1 d . . . . .
C14 C 1.0419(2) -0.00135(17) 0.68401(11) 0.0357(5) Uani 1 1 d . . . . .
H14 H 1.037838 0.067732 0.665082 0.043 Uiso 1 1 calc R U . . .
C15 C 1.0534(2) -0.03643(17) 0.75185(11) 0.0381(5) Uani 1 1 d . . . . .
H15 H 1.056480 0.010073 0.778097 0.046 Uiso 1 1 calc R U . . .
C16 C 1.0202(2) -0.03107(15) 0.57055(10) 0.0298(4) Uani 1 1 d . . . . .
C17 C 0.9168(2) 0.04560(15) 0.54599(10) 0.0300(4) Uani 1 1 d . . . . .
C18 C 0.8940(2) 0.07580(15) 0.47724(10) 0.0291(4) Uani 1 1 d . . . . .
C20 C 0.7171(2) 0.18107(15) 0.52590(11) 0.0304(4) Uani 1 1 d . . . . .
C21 C 0.6031(2) 0.25895(15) 0.53523(11) 0.0313(4) Uani 1 1 d . . . . .
C22 C 0.5616(2) 0.29623(16) 0.59104(11) 0.0351(5) Uani 1 1 d . . . . .
H22 H 0.605019 0.271783 0.631299 0.042 Uiso 1 1 calc R U . . .
C23 C 0.4486(2) 0.37438(16) 0.58397(12) 0.0359(5) Uani 1 1 d . . . . .
C24 C 0.4048(2) 0.39686(16) 0.52055(11) 0.0326(5) Uani 1 1 d . . . . .
C25 C 0.3789(3) 0.4227(2) 0.64002(13) 0.0510(6) Uani 1 1 d . . . . .
H25A H 0.398936 0.491915 0.629263 0.061 Uiso 1 1 calc R U . . .
H25B H 0.277268 0.425829 0.640467 0.061 Uiso 1 1 calc R U . . .
C26 C 0.4168(4) 0.3758(2) 0.70833(15) 0.0654(8) Uani 1 1 d . . . . .
H26A H 0.514762 0.382335 0.710641 0.079 Uiso 1 1 calc R U . . .
H26B H 0.409820 0.304107 0.717497 0.079 Uiso 1 1 calc R U . . .
C27 C 0.3252(4) 0.4210(2) 0.76271(15) 0.0649(8) Uani 1 1 d . . . . .
H27A H 0.337000 0.491734 0.755058 0.078 Uiso 1 1 calc R U . . .
H27B H 0.226747 0.418647 0.758258 0.078 Uiso 1 1 calc R U . . .
C28 C 0.3561(6) 0.3701(4) 0.8328(2) 0.1047(16) Uani 1 1 d . . . . .
H28A H 0.455499 0.369675 0.836969 0.126 Uiso 1 1 calc R U . . .
H28B H 0.339414 0.300315 0.841560 0.126 Uiso 1 1 calc R U . . .
C29 C 0.2669(6) 0.4206(4) 0.8862(2) 0.1092(16) Uani 1 1 d . . . . .
H29A H 0.303751 0.390780 0.929878 0.131 Uiso 1 1 calc R U . . .
H29B H 0.278267 0.491718 0.874817 0.131 Uiso 1 1 calc R U . . .
C30 C 0.1142(7) 0.4133(5) 0.8938(3) 0.128(2) Uani 1 1 d . . . . .
H30A H 0.074716 0.446331 0.851694 0.192 Uiso 1 1 calc R U . . .
H30B H 0.067369 0.445645 0.929517 0.192 Uiso 1 1 calc R U . . .
H30C H 0.100985 0.343330 0.905164 0.192 Uiso 1 1 calc R U . . .
C31 C 0.2939(2) 0.46923(15) 0.49130(12) 0.0334(5) Uani 1 1 d . . . . .
C32 C 0.2517(2) 0.48427(17) 0.42861(12) 0.0371(5) Uani 1 1 d . . . . .
H32 H 0.295944 0.446581 0.397127 0.044 Uiso 1 1 calc R U . . .
C33 C 0.1377(2) 0.55992(17) 0.41427(12) 0.0360(5) Uani 1 1 d . . . . .
C34 C 0.0918(2) 0.60371(16) 0.46788(11) 0.0328(5) Uani 1 1 d . . . . .
C35 C 0.0778(2) 0.58763(18) 0.34800(12) 0.0412(5) Uani 1 1 d . . . . .
H35A H -0.024057 0.605848 0.355682 0.049 Uiso 1 1 calc R U . . .
H35B H 0.095364 0.528958 0.327718 0.049 Uiso 1 1 calc R U . . .
C36 C 0.1378(3) 0.6737(2) 0.29877(13) 0.0468(6) Uani 1 1 d . . . . .
H36A H 0.236768 0.652115 0.285440 0.056 Uiso 1 1 calc R U . . .
H36B H 0.132979 0.729291 0.321217 0.056 Uiso 1 1 calc R U . . .
C37 C 0.0602(3) 0.7103(3) 0.23621(15) 0.0661(8) Uani 1 1 d . . . . .
H37A H -0.037501 0.735412 0.249586 0.079 Uiso 1 1 calc R U . . .
H37B H 0.059692 0.653421 0.215708 0.079 Uiso 1 1 calc R U . . .
C38 C 0.1233(4) 0.7930(3) 0.18332(17) 0.0744(10) Uani 1 1 d . . . . .
H38A H 0.057575 0.821458 0.148993 0.089 Uiso 1 1 calc R U . . .
H38B H 0.133607 0.846544 0.205173 0.089 Uiso 1 1 calc R U . . .
C39 C 0.2605(4) 0.7595(3) 0.14954(17) 0.0805(10) Uani 1 1 d . . . . .
H39A H 0.253313 0.700981 0.131919 0.097 Uiso 1 1 calc R U . . .
H39B H 0.329544 0.738622 0.182767 0.097 Uiso 1 1 calc R U . . .
C40 C 0.3115(5) 0.8403(4) 0.09216(19) 0.0941(13) Uani 1 1 d . . . . .
H40A H 0.246101 0.858661 0.057916 0.141 Uiso 1 1 calc R U . . .
H40B H 0.403293 0.815365 0.072551 0.141 Uiso 1 1 calc R U . . .
H40C H 0.317905 0.898663 0.109204 0.141 Uiso 1 1 calc R U . . .
C41 C -0.0204(2) 0.68254(16) 0.47773(12) 0.0336(5) Uani 1 1 d . . . . .
C42 C -0.0612(2) 0.71671(18) 0.53534(13) 0.0403(5) Uani 1 1 d . . . . .
H42 H -0.019415 0.688934 0.575771 0.048 Uiso 1 1 calc R U . . .
C43 C -0.1700(2) 0.79620(18) 0.52898(13) 0.0410(5) Uani 1 1 d . . . . .
H43 H -0.208713 0.827648 0.564512 0.049 Uiso 1 1 calc R U . . .
C44 C -0.2151(2) 0.82415(17) 0.46635(12) 0.0360(5) Uani 1 1 d . . . . .
C45 C -0.3234(2) 0.90319(17) 0.44502(13) 0.0399(5) Uani 1 1 d . . . . .
H45 H -0.360419 0.942464 0.476603 0.048 Uiso 1 1 calc R U . . .
C46 C -0.3805(2) 0.92992(18) 0.38642(12) 0.0395(5) Uani 1 1 d . . . . .
C47 C -0.4958(3) 1.0116(2) 0.37412(14) 0.0471(6) Uani 1 1 d . . . . .
C48 C -0.4839(2) 0.94766(19) 0.27845(13) 0.0446(6) Uani 1 1 d . . . . .
C49 C -0.6600(3) 1.0949(2) 0.28847(16) 0.0587(7) Uani 1 1 d . U . . .
H49A H -0.714854 1.118829 0.326748 0.070 Uiso 1 1 calc R U . . .
H49B H -0.722106 1.066137 0.266797 0.070 Uiso 1 1 calc R U . . .
C50 C -0.6034(5) 1.1817(3) 0.2384(3) 0.0994(13) Uani 1 1 d D U . . .
H50A H -0.521422 1.158538 0.209715 0.119 Uiso 0.488(6) 1 calc R U P A 1
H50B H -0.675125 1.221890 0.209908 0.119 Uiso 0.488(6) 1 calc R U P A 1
H50C H -0.562368 1.154977 0.198842 0.119 Uiso 0.512(6) 1 calc R U P A 2
H50D H -0.686165 1.229438 0.224234 0.119 Uiso 0.512(6) 1 calc R U P A 2
C51 C -0.5649(14) 1.2381(9) 0.2841(6) 0.111(3) Uani 0.488(6) 1 d D U P A 1
H51A H -0.495890 1.194559 0.312842 0.134 Uiso 0.488(6) 1 calc R U P A 1
H51B H -0.648504 1.256598 0.313569 0.134 Uiso 0.488(6) 1 calc R U P A 1
C52 C -0.5006(12) 1.3384(7) 0.2446(6) 0.103(2) Uani 0.488(6) 1 d . U P A 1
H52A H -0.493911 1.378510 0.277163 0.124 Uiso 0.488(6) 1 calc R U P A 1
H52B H -0.405444 1.319458 0.224509 0.124 Uiso 0.488(6) 1 calc R U P A 1
C53 C -0.5836(15) 1.3990(9) 0.1921(6) 0.121(3) Uani 0.488(6) 1 d . U P A 1
H53A H -0.515554 1.439166 0.163306 0.146 Uiso 0.488(6) 1 calc R U P A 1
H53B H -0.594773 1.349677 0.166785 0.146 Uiso 0.488(6) 1 calc R U P A 1
C54 C -0.696(2) 1.4576(14) 0.1852(10) 0.157(5) Uani 0.488(6) 1 d . U P A 1
H54A H -0.732726 1.454455 0.144289 0.236 Uiso 0.488(6) 1 calc R U P A 1
H54B H -0.678189 1.525426 0.182171 0.236 Uiso 0.488(6) 1 calc R U P A 1
H54C H -0.762786 1.438678 0.223806 0.236 Uiso 0.488(6) 1 calc R U P A 1
C55 C -0.5849(12) 1.3037(8) 0.2984(5) 0.105(2) Uani 0.512(6) 1 d D U P A 2
H55A H -0.608472 1.259129 0.341968 0.127 Uiso 0.512(6) 1 calc R U P A 2
H55B H -0.522105 1.347563 0.305621 0.127 Uiso 0.512(6) 1 calc R U P A 2
C56 C -0.7157(14) 1.3660(9) 0.2733(6) 0.129(3) Uani 0.512(6) 1 d D U P A 2
H56A H -0.769678 1.325640 0.256004 0.155 Uiso 0.512(6) 1 calc R U P A 2
H56B H -0.773983 1.391601 0.310080 0.155 Uiso 0.512(6) 1 calc R U P A 2
C57 C -0.681(2) 1.4391(11) 0.2260(8) 0.139(4) Uani 0.512(6) 1 d . U P A 2
H57A H -0.649026 1.415391 0.184846 0.209 Uiso 0.512(6) 1 calc R U P A 2
H57B H -0.605396 1.466135 0.238982 0.209 Uiso 0.512(6) 1 calc R U P A 2
H57C H -0.760949 1.491049 0.218303 0.209 Uiso 0.512(6) 1 calc R U P A 2
C51A C -0.5076(9) 1.2397(6) 0.2484(5) 0.086(2) Uani 0.512(6) 1 d D U P A 2
H51C H -0.476931 1.283099 0.205478 0.104 Uiso 0.512(6) 1 calc R U P A 2
H51D H -0.424991 1.196699 0.267282 0.104 Uiso 0.512(6) 1 calc R U P A 2
C0AA C 0.77349(19) 0.15695(15) 0.46310(12) 0.0306(4) Uani 1 1 d . . . . .
H0AA H 0.740769 0.186673 0.420696 0.037 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0140 0.0070 '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'
Cl Cl 0.3280 0.5430 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0240 0.0130 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0390 0.0240 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2920 0.4290 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2150 0.2530 '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
C20 S1 C17 91.52(10) . . ?
C21 S2 C24 92.03(10) . . ?
C34 S3 C31 92.65(11) . . ?
C41 S4 C44 92.27(11) . . ?
C48 S5 C46 92.00(12) . . ?
C1 Si1 C4 107.90(14) . . ?
C1 Si1 C7 111.42(14) . . ?
C1 Si1 C10 108.68(12) . . ?
C4 Si1 C10 108.62(11) . . ?
C7 Si1 C4 108.48(14) . . ?
C7 Si1 C10 111.63(12) . . ?
C47 N1 C49 120.8(2) . . ?
C48 N1 C47 116.7(2) . . ?
C48 N1 C49 122.4(2) . . ?
Si1 C1 H1A 108.6 . . ?
Si1 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
C2 C1 Si1 114.8(2) . . ?
C2 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
C1 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
C1 C2 C3 114.1(3) . . ?
H2A C2 H2B 107.6 . . ?
C3 C2 H2A 108.7 . . ?
C3 C2 H2B 108.7 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 107.9 . . ?
Si1 C4 H4B 107.9 . . ?
H4A C4 H4B 107.2 . . ?
C5 C4 Si1 117.5(2) . . ?
C5 C4 H4A 107.9 . . ?
C5 C4 H4B 107.9 . . ?
C4 C5 H5A 108.8 . . ?
C4 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 C4 113.9(3) . . ?
C6 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 108.7 . . ?
Si1 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 Si1 114.4(2) . . ?
C8 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
C7 C8 H8A 108.7 . . ?
C7 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 C7 114.4(3) . . ?
C9 C8 H8A 108.7 . . ?
C9 C8 H8B 108.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 Si1 125.37(17) . . ?
C11 C10 C15 114.2(2) . . ?
C15 C10 Si1 120.37(18) . . ?
C10 C11 Cl1 119.97(17) . . ?
C12 C11 Cl1 116.15(18) . . ?
C12 C11 C10 123.9(2) . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.1(2) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C16 119.77(19) . . ?
C14 C13 C12 117.8(2) . . ?
C14 C13 C16 122.41(19) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.7(2) . . ?
C15 C14 H14 119.6 . . ?
C10 C15 H15 118.3 . . ?
C14 C15 C10 123.3(2) . . ?
C14 C15 H15 118.3 . . ?
C17 C16 C13 122.28(19) . . ?
C17 C16 C18 116.14(19) . 2_756 ?
C18 C16 C13 121.55(18) 2_756 . ?
C16 C17 S1 124.65(17) . . ?
C16 C17 C18 123.12(19) . . ?
C18 C17 S1 112.22(15) . . ?
C16 C18 C17 120.70(18) 2_756 . ?
C16 C18 C0AA 125.73(19) 2_756 . ?
C17 C18 C0AA 113.57(19) . . ?
C21 C20 S1 118.49(17) . . ?
C0AA C20 S1 115.74(15) . . ?
C0AA C20 C21 125.70(19) . . ?
C20 C21 S2 121.46(17) . . ?
C22 C21 S2 110.71(16) . . ?
C22 C21 C20 127.8(2) . . ?
C21 C22 H22 122.8 . . ?
C21 C22 C23 114.5(2) . . ?
C23 C22 H22 122.8 . . ?
C22 C23 C25 124.0(2) . . ?
C24 C23 C22 111.7(2) . . ?
C24 C23 C25 124.2(2) . . ?
C23 C24 S2 111.12(16) . . ?
C23 C24 C31 131.0(2) . . ?
C31 C24 S2 117.83(18) . . ?
C23 C25 H25A 107.9 . . ?
C23 C25 H25B 107.9 . . ?
H25A C25 H25B 107.2 . . ?
C26 C25 C23 117.6(2) . . ?
C26 C25 H25A 107.9 . . ?
C26 C25 H25B 107.9 . . ?
C25 C26 H26A 108.9 . . ?
C25 C26 H26B 108.9 . . ?
C25 C26 C27 113.5(3) . . ?
H26A C26 H26B 107.7 . . ?
C27 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
C26 C27 H27A 108.7 . . ?
C26 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
C28 C27 C26 114.3(3) . . ?
C28 C27 H27A 108.7 . . ?
C28 C27 H27B 108.7 . . ?
C27 C28 H28A 109.0 . . ?
C27 C28 H28B 109.0 . . ?
C27 C28 C29 112.9(4) . . ?
H28A C28 H28B 107.8 . . ?
C29 C28 H28A 109.0 . . ?
C29 C28 H28B 109.0 . . ?
C28 C29 H29A 108.4 . . ?
C28 C29 H29B 108.4 . . ?
H29A C29 H29B 107.4 . . ?
C30 C29 C28 115.7(5) . . ?
C30 C29 H29A 108.4 . . ?
C30 C29 H29B 108.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C24 C31 S3 122.64(18) . . ?
C32 C31 S3 109.46(16) . . ?
C32 C31 C24 127.9(2) . . ?
C31 C32 H32 122.4 . . ?
C31 C32 C33 115.2(2) . . ?
C33 C32 H32 122.4 . . ?
C32 C33 C35 122.8(2) . . ?
C34 C33 C32 111.5(2) . . ?
C34 C33 C35 125.7(2) . . ?
C33 C34 S3 111.22(16) . . ?
C33 C34 C41 132.2(2) . . ?
C41 C34 S3 116.59(17) . . ?
C33 C35 H35A 108.9 . . ?
C33 C35 H35B 108.9 . . ?
C33 C35 C36 113.5(2) . . ?
H35A C35 H35B 107.7 . . ?
C36 C35 H35A 108.9 . . ?
C36 C35 H35B 108.9 . . ?
C35 C36 H36A 109.1 . . ?
C35 C36 H36B 109.1 . . ?
C35 C36 C37 112.3(2) . . ?
H36A C36 H36B 107.9 . . ?
C37 C36 H36A 109.1 . . ?
C37 C36 H36B 109.1 . . ?
C36 C37 H37A 108.8 . . ?
C36 C37 H37B 108.8 . . ?
C36 C37 C38 113.9(3) . . ?
H37A C37 H37B 107.7 . . ?
C38 C37 H37A 108.8 . . ?
C38 C37 H37B 108.8 . . ?
C37 C38 H38A 108.7 . . ?
C37 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
C39 C38 C37 114.3(3) . . ?
C39 C38 H38A 108.7 . . ?
C39 C38 H38B 108.7 . . ?
C38 C39 H39A 109.1 . . ?
C38 C39 H39B 109.1 . . ?
C38 C39 C40 112.6(4) . . ?
H39A C39 H39B 107.8 . . ?
C40 C39 H39A 109.1 . . ?
C40 C39 H39B 109.1 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C34 C41 S4 123.03(18) . . ?
C42 C41 S4 110.08(16) . . ?
C42 C41 C34 126.9(2) . . ?
C41 C42 H42 123.1 . . ?
C41 C42 C43 113.9(2) . . ?
C43 C42 H42 123.1 . . ?
C42 C43 H43 123.3 . . ?
C44 C43 C42 113.3(2) . . ?
C44 C43 H43 123.3 . . ?
C43 C44 S4 110.42(17) . . ?
C43 C44 C45 125.9(2) . . ?
C45 C44 S4 123.70(19) . . ?
C44 C45 H45 115.4 . . ?
C46 C45 C44 129.2(2) . . ?
C46 C45 H45 115.4 . . ?
C45 C46 S5 128.33(18) . . ?
C45 C46 C47 121.7(2) . . ?
C47 C46 S5 109.79(18) . . ?
O1 C47 N1 123.2(2) . . ?
O1 C47 C46 126.5(2) . . ?
N1 C47 C46 110.3(2) . . ?
S6 C48 S5 121.64(16) . . ?
N1 C48 S5 110.91(18) . . ?
N1 C48 S6 127.44(19) . . ?
N1 C49 H49A 109.7 . . ?
N1 C49 H49B 109.7 . . ?
N1 C49 C50 109.9(3) . . ?
H49A C49 H49B 108.2 . . ?
C50 C49 H49A 109.7 . . ?
C50 C49 H49B 109.7 . . ?
C49 C50 H50A 111.5 . . ?
C49 C50 H50B 111.5 . . ?
C49 C50 H50C 105.4 . . ?
C49 C50 H50D 105.4 . . ?
H50A C50 H50B 109.3 . . ?
H50C C50 H50D 106.0 . . ?
C51 C50 C49 101.3(6) . . ?
C51 C50 H50A 111.5 . . ?
C51 C50 H50B 111.5 . . ?
C51A C50 C49 127.7(5) . . ?
C51A C50 H50C 105.4 . . ?
C51A C50 H50D 105.4 . . ?
C50 C51 H51A 108.9 . . ?
C50 C51 H51B 108.9 . . ?
C50 C51 C52 113.2(9) . . ?
H51A C51 H51B 107.7 . . ?
C52 C51 H51A 108.9 . . ?
C52 C51 H51B 108.9 . . ?
C51 C52 H52A 109.0 . . ?
C51 C52 H52B 109.0 . . ?
H52A C52 H52B 107.8 . . ?
C53 C52 C51 113.0(10) . . ?
C53 C52 H52A 109.0 . . ?
C53 C52 H52B 109.0 . . ?
C52 C53 H53A 102.0 . . ?
C52 C53 H53B 102.0 . . ?
H53A C53 H53B 104.8 . . ?
C54 C53 C52 140.2(15) . . ?
C54 C53 H53A 102.0 . . ?
C54 C53 H53B 102.0 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
H55A C55 H55B 107.9 . . ?
C56 C55 H55A 109.2 . . ?
C56 C55 H55B 109.2 . . ?
C56 C55 C51A 112.2(8) . . ?
C51A C55 H55A 109.2 . . ?
C51A C55 H55B 109.2 . . ?
C55 C56 H56A 110.1 . . ?
C55 C56 H56B 110.1 . . ?
H56A C56 H56B 108.4 . . ?
C57 C56 C55 108.0(15) . . ?
C57 C56 H56A 110.1 . . ?
C57 C56 H56B 110.1 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C50 C51A C55 106.4(7) . . ?
C50 C51A H51C 110.4 . . ?
C50 C51A H51D 110.4 . . ?
C55 C51A H51C 110.4 . . ?
C55 C51A H51D 110.4 . . ?
H51C C51A H51D 108.6 . . ?
C18 C0AA H0AA 126.5 . . ?
C20 C0AA C18 106.94(19) . . ?
C20 C0AA H0AA 126.5 . . ?
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
Cl1 C11 1.753(2) . ?
S1 C17 1.740(2) . ?
S1 C20 1.735(2) . ?
S2 C21 1.727(2) . ?
S2 C24 1.738(2) . ?
S3 C31 1.733(2) . ?
S3 C34 1.730(2) . ?
S4 C41 1.733(2) . ?
S4 C44 1.736(2) . ?
S5 C46 1.754(3) . ?
S5 C48 1.747(2) . ?
S6 C48 1.641(3) . ?
Si1 C1 1.871(3) . ?
Si1 C4 1.881(3) . ?
Si1 C7 1.878(3) . ?
Si1 C10 1.904(2) . ?
O1 C47 1.198(3) . ?
N1 C47 1.394(3) . ?
N1 C48 1.359(3) . ?
N1 C49 1.479(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.519(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.526(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.520(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.509(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.512(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.511(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.396(3) . ?
C10 C15 1.400(3) . ?
C11 C12 1.387(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(3) . ?
C13 C14 1.389(3) . ?
C13 C16 1.490(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.396(3) . ?
C16 C18 1.405(3) 2_756 ?
C17 C18 1.421(3) . ?
C18 C0AA 1.502(3) . ?
C20 C21 1.452(3) . ?
C20 C0AA 1.436(3) . ?
C21 C22 1.365(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.417(3) . ?
C23 C24 1.384(3) . ?
C23 C25 1.509(3) . ?
C24 C31 1.445(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.478(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.534(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.502(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.545(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.505(8) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.373(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.414(3) . ?
C33 C34 1.381(3) . ?
C33 C35 1.505(3) . ?
C34 C41 1.453(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.527(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.528(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.543(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.487(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.528(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.375(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.401(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.372(3) . ?
C44 C45 1.430(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.349(4) . ?
C46 C47 1.468(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.528(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 H50C 0.9900 . ?
C50 H50D 0.9900 . ?
C50 C51 1.490(12) . ?
C50 C51A 1.408(8) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.630(15) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.458(17) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.26(2) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.504(14) . ?
C55 C51A 1.566(12) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.294(17) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C0AA H0AA 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 C11 C12 C13 179.35(18) . . . . ?
S1 C17 C18 C16 178.58(16) . . . 2_756 ?
S1 C17 C18 C0AA -1.4(2) . . . . ?
S1 C20 C21 S2 -172.42(12) . . . . ?
S1 C20 C21 C22 9.3(3) . . . . ?
S1 C20 C0AA C18 0.1(2) . . . . ?
S2 C21 C22 C23 -0.1(3) . . . . ?
S2 C24 C31 S3 -179.44(11) . . . . ?
S2 C24 C31 C32 1.7(3) . . . . ?
S3 C31 C32 C33 -0.1(3) . . . . ?
S3 C34 C41 S4 175.40(12) . . . . ?
S3 C34 C41 C42 -3.3(3) . . . . ?
S4 C41 C42 C43 -1.1(3) . . . . ?
S4 C44 C45 C46 5.7(4) . . . . ?
S5 C46 C47 O1 -178.1(3) . . . . ?
S5 C46 C47 N1 1.0(3) . . . . ?
Si1 C1 C2 C3 -176.2(3) . . . . ?
Si1 C4 C5 C6 -178.4(3) . . . . ?
Si1 C7 C8 C9 -174.6(3) . . . . ?
Si1 C10 C11 Cl1 -2.2(3) . . . . ?
Si1 C10 C11 C12 177.20(19) . . . . ?
Si1 C10 C15 C14 -177.42(19) . . . . ?
N1 C49 C50 C51 -81.4(6) . . . . ?
N1 C49 C50 C51A -56.5(7) . . . . ?
C1 Si1 C4 C5 170.8(2) . . . . ?
C1 Si1 C7 C8 -52.1(3) . . . . ?
C4 Si1 C1 C2 57.8(3) . . . . ?
C4 Si1 C7 C8 66.5(3) . . . . ?
C7 Si1 C1 C2 176.8(2) . . . . ?
C7 Si1 C4 C5 50.0(2) . . . . ?
C10 Si1 C1 C2 -59.8(3) . . . . ?
C10 Si1 C4 C5 -71.5(2) . . . . ?
C10 Si1 C7 C8 -173.9(3) . . . . ?
C10 C11 C12 C13 -0.1(4) . . . . ?
C11 C10 C15 C14 -0.2(4) . . . . ?
C11 C12 C13 C14 0.1(3) . . . . ?
C11 C12 C13 C16 -178.3(2) . . . . ?
C12 C13 C14 C15 -0.2(3) . . . . ?
C12 C13 C16 C17 128.3(2) . . . . ?
C12 C13 C16 C18 -49.8(3) . . . 2_756 ?
C13 C14 C15 C10 0.2(4) . . . . ?
C13 C16 C17 S1 3.1(3) . . . . ?
C13 C16 C17 C18 -175.9(2) . . . . ?
C14 C13 C16 C17 -50.1(3) . . . . ?
C14 C13 C16 C18 131.9(2) . . . 2_756 ?
C15 C10 C11 Cl1 -179.29(18) . . . . ?
C15 C10 C11 C12 0.1(4) . . . . ?
C16 C13 C14 C15 178.2(2) . . . . ?
C16 C17 C18 C16 -2.4(4) . . . 2_756 ?
C16 C17 C18 C0AA 177.68(19) . . . . ?
C16 C18 C0AA C20 -179.1(2) 2_756 . . . ?
C17 S1 C20 C21 -177.87(18) . . . . ?
C17 S1 C20 C0AA -0.73(17) . . . . ?
C17 C18 C0AA C20 0.8(2) . . . . ?
C18 C16 C17 S1 -178.80(16) 2_756 . . . ?
C18 C16 C17 C18 2.3(3) 2_756 . . . ?
C20 S1 C17 C16 -177.85(19) . . . . ?
C20 S1 C17 C18 1.18(17) . . . . ?
C20 C21 C22 C23 178.3(2) . . . . ?
C21 S2 C24 C23 -0.93(18) . . . . ?
C21 S2 C24 C31 -179.41(18) . . . . ?
C21 C20 C0AA C18 177.0(2) . . . . ?
C21 C22 C23 C24 -0.6(3) . . . . ?
C21 C22 C23 C25 175.9(2) . . . . ?
C22 C23 C24 S2 1.0(2) . . . . ?
C22 C23 C24 C31 179.2(2) . . . . ?
C22 C23 C25 C26 -9.6(4) . . . . ?
C23 C24 C31 S3 2.4(4) . . . . ?
C23 C24 C31 C32 -176.4(2) . . . . ?
C23 C25 C26 C27 -171.4(3) . . . . ?
C24 S2 C21 C20 -177.95(18) . . . . ?
C24 S2 C21 C22 0.61(18) . . . . ?
C24 C23 C25 C26 166.5(3) . . . . ?
C24 C31 C32 C33 178.9(2) . . . . ?
C25 C23 C24 S2 -175.5(2) . . . . ?
C25 C23 C24 C31 2.8(4) . . . . ?
C25 C26 C27 C28 176.3(4) . . . . ?
C26 C27 C28 C29 177.2(4) . . . . ?
C27 C28 C29 C30 67.8(6) . . . . ?
C31 S3 C34 C33 -0.22(18) . . . . ?
C31 S3 C34 C41 179.46(17) . . . . ?
C31 C32 C33 C34 0.0(3) . . . . ?
C31 C32 C33 C35 179.5(2) . . . . ?
C32 C33 C34 S3 0.2(2) . . . . ?
C32 C33 C34 C41 -179.4(2) . . . . ?
C32 C33 C35 C36 -94.1(3) . . . . ?
C33 C34 C41 S4 -5.0(4) . . . . ?
C33 C34 C41 C42 176.3(2) . . . . ?
C33 C35 C36 C37 -171.4(2) . . . . ?
C34 S3 C31 C24 -178.88(19) . . . . ?
C34 S3 C31 C32 0.20(18) . . . . ?
C34 C33 C35 C36 85.3(3) . . . . ?
C34 C41 C42 C43 177.8(2) . . . . ?
C35 C33 C34 S3 -179.30(19) . . . . ?
C35 C33 C34 C41 1.1(4) . . . . ?
C35 C36 C37 C38 -176.4(3) . . . . ?
C36 C37 C38 C39 69.5(4) . . . . ?
C37 C38 C39 C40 173.4(3) . . . . ?
C41 S4 C44 C43 -1.03(19) . . . . ?
C41 S4 C44 C45 179.0(2) . . . . ?
C41 C42 C43 C44 0.3(3) . . . . ?
C42 C43 C44 S4 0.6(3) . . . . ?
C42 C43 C44 C45 -179.4(2) . . . . ?
C43 C44 C45 C46 -174.2(3) . . . . ?
C44 S4 C41 C34 -177.73(19) . . . . ?
C44 S4 C41 C42 1.18(18) . . . . ?
C44 C45 C46 S5 3.0(4) . . . . ?
C44 C45 C46 C47 177.6(2) . . . . ?
C45 C46 C47 O1 6.4(5) . . . . ?
C45 C46 C47 N1 -174.5(2) . . . . ?
C46 S5 C48 S6 -173.70(17) . . . . ?
C46 S5 C48 N1 5.5(2) . . . . ?
C47 N1 C48 S5 -6.2(3) . . . . ?
C47 N1 C48 S6 173.0(2) . . . . ?
C47 N1 C49 C50 99.4(4) . . . . ?
C48 S5 C46 C45 171.4(2) . . . . ?
C48 S5 C46 C47 -3.6(2) . . . . ?
C48 N1 C47 O1 -177.5(3) . . . . ?
C48 N1 C47 C46 3.4(3) . . . . ?
C48 N1 C49 C50 -84.0(4) . . . . ?
C49 N1 C47 O1 -0.7(4) . . . . ?
C49 N1 C47 C46 -179.8(2) . . . . ?
C49 N1 C48 S5 177.1(2) . . . . ?
C49 N1 C48 S6 -3.7(4) . . . . ?
C49 C50 C51 C52 -179.5(8) . . . . ?
C49 C50 C51A C55 -69.8(8) . . . . ?
C50 C51 C52 C53 48.2(13) . . . . ?
C51 C52 C53 C54 75(2) . . . . ?
C56 C55 C51A C50 -56.9(11) . . . . ?
C51A C55 C56 C57 -74.4(13) . . . . ?
C0AA C20 C21 S2 10.8(3) . . . . ?
C0AA C20 C21 C22 -167.5(2) . . . . ?
