#------------------------------------------------------------------------------
#$Date: 2016-05-06 03:37:56 +0300 (Fri, 06 May 2016) $
#$Revision: 182625 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/22/1542297.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_1542297
loop_
_publ_author_name
'Shi, Xueliang'
'Quintero, Estefanía'
'Lee, Sangsu'
'Jing, Linzhi'
'Herng, Tun Seng'
'Zheng, Bin'
'Huang, Kuo-Wei'
'López Navarrete, Juan T.'
'Ding, Jun'
'Kim, Dongho'
'Casado, Juan'
'Chi, Chunyan'
_publ_section_title
;
 Benzo-thia-fused [n]thienoacenequinodimethanes with small to moderate
 diradical characters: the role of pro-aromaticity versus anti-aromaticity
;
_journal_issue                   5
_journal_name_full               'Chem. Sci.'
_journal_page_first              3036
_journal_paper_doi               10.1039/C5SC04706D
_journal_volume                  7
_journal_year                    2016
_chemical_formula_sum            'C54 H68 S4 Si2'
_chemical_formula_weight         901.50
_chemical_name_systematic        BDTh-TIPS
_chemical_properties_physical
'Air-sensitive, Oxygen-sensitive, Light-sensitive, Photo-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/cc1jn1mv
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-08-18 deposited with the CCDC.
2016-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.3960(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9436(2)
_cell_length_b                   21.6735(6)
_cell_length_c                   33.9795(8)
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.43
_cell_measurement_theta_min      2.42
_cell_volume                     5098.6(2)
_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-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            25307
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         66.593
_diffrn_reflns_theta_min         2.420
_diffrn_source                   'Sealed Microfocusing Source'
_exptl_absorpt_coefficient_mu    2.410
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2012)'
_exptl_crystal_colour            Dark_Green
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1936
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.291
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.023
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         8924
_refine_ls_number_restraints     372
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0495
_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)+(0.0683P)²+3.6066P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1327
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6962
_reflns_number_total             8924
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5sc04706d2.cif
_cod_data_source_block           F294
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'Not Measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1542294--1542297.cif.
;
_cod_database_code               1542297
_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. 
;
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Si1 Si 0.72008(11) 0.53853(4) 0.77898(2) 0.0376(2) Uani 1 1 d . . . . .
S1 S 0.41006(9) 0.68004(4) 0.96591(2) 0.03616(18) Uani 1 1 d . . . . .
S2 S 0.52025(9) 0.50823(4) 0.90887(2) 0.03237(17) Uani 1 1 d . . . . .
S3 S 0.43051(8) 0.85177(3) 0.42543(2) 0.02255(14) Uani 1 1 d . . . . .
S4 S 0.41860(9) 0.88360(3) 0.55005(2) 0.02253(14) Uani 1 1 d . . . . .
C1 C 0.3910(4) 0.71907(15) 0.92038(8) 0.0357(7) Uani 1 1 d . . . . .
C2 C 0.3517(4) 0.78169(16) 0.92182(10) 0.0423(8) Uani 1 1 d . . . . .
H2 H 0.3380 0.8008 0.9466 0.051 Uiso 1 1 calc R U . . .
C3 C 0.3323(4) 0.81672(15) 0.88780(10) 0.0428(7) Uani 1 1 d . . . . .
H3 H 0.3062 0.8596 0.8897 0.051 Uiso 1 1 calc R U . . .
C4 C 0.3501(4) 0.79054(15) 0.85078(9) 0.0386(7) Uani 1 1 d . . . . .
C5 C 0.3930(4) 0.72813(14) 0.84988(8) 0.0340(6) Uani 1 1 d . . . . .
H5 H 0.4076 0.7094 0.8250 0.041 Uiso 1 1 calc R U . . .
C6 C 0.4160(4) 0.69121(14) 0.88376(8) 0.0317(6) Uani 1 1 d . . . . .
C7 C 0.4635(4) 0.62614(14) 0.88023(8) 0.0313(6) Uani 1 1 d . . . . .
C8 C 0.4688(3) 0.58688(14) 0.91249(8) 0.0304(6) Uani 1 1 d . . . . .
C9 C 0.4450(3) 0.60412(14) 0.95200(8) 0.0306(6) Uani 1 1 d . . . . .
C10 C 0.4684(3) 0.55524(14) 0.97857(8) 0.0308(6) Uani 1 1 d . . . . .
C11 C 0.4566(3) 0.55576(15) 1.02018(7) 0.0308(6) Uani 1 1 d . . . . .
H11 H 0.4280 0.5926 1.0337 0.037 Uiso 1 1 calc R U . . .
C12 C 0.4877(3) 0.50164(15) 1.04007(7) 0.0316(6) Uani 1 1 d . . . . .
C13 C 0.3140(5) 0.82686(15) 0.81216(11) 0.0454(8) Uani 1 1 d . . . . .
C17 C 0.5217(4) 0.60156(13) 0.84414(8) 0.0306(6) Uani 1 1 d . . . . .
C18 C 0.5848(4) 0.57750(13) 0.81570(8) 0.0317(6) Uani 1 1 d . . . . .
C55 C 0.3892(3) 0.77215(11) 0.43167(7) 0.0230(5) Uani 1 1 d . . . . .
C56 C 0.3742(4) 0.73710(12) 0.39717(8) 0.0278(6) Uani 1 1 d . . . . .
H56 H 0.3835 0.7567 0.3724 0.033 Uiso 1 1 calc R U . . .
C57 C 0.3459(4) 0.67382(12) 0.39881(8) 0.0297(6) Uani 1 1 d . . . . .
H57 H 0.3347 0.6506 0.3750 0.036 Uiso 1 1 calc R U . . .
C58 C 0.3335(4) 0.64360(12) 0.43482(8) 0.0298(6) Uani 1 1 d . . . . .
C59 C 0.3426(4) 0.67956(12) 0.46861(8) 0.0288(6) Uani 1 1 d . . . . .
H59 H 0.3307 0.6598 0.4933 0.035 Uiso 1 1 calc R U . . .
C60 C 0.3686(3) 0.74377(12) 0.46814(7) 0.0238(5) Uani 1 1 d . . . . .
C61 C 0.3678(3) 0.77850(11) 0.50479(7) 0.0237(5) Uani 1 1 d . . . . .
C62 C 0.4095(3) 0.84081(11) 0.50622(7) 0.0213(5) Uani 1 1 d . . . . .
C63 C 0.4436(3) 0.87887(11) 0.47361(7) 0.0210(5) Uani 1 1 d . . . . .
C64 C 0.4750(3) 0.94093(11) 0.48358(7) 0.0198(5) Uani 1 1 d . . . . .
C65 C 0.5115(3) 0.99110(11) 0.45832(7) 0.0207(5) Uani 1 1 d . . . . .
H65 H 0.5195 0.9852 0.4308 0.025 Uiso 1 1 calc R U . . .
C66 C 0.5346(3) 1.04815(11) 0.47505(7) 0.0207(5) Uani 1 1 d . . . . .
C67 C 0.3181(4) 0.57291(13) 0.43755(8) 0.0341(6) Uani 1 1 d . . . . .
C71 C 0.3037(4) 0.75011(12) 0.53933(8) 0.0278(6) Uani 1 1 d . . . . .
C72 C 0.2321(4) 0.72939(15) 0.56760(9) 0.0390(7) Uani 1 1 d . . . . .
C14 C 0.1480(13) 0.7972(4) 0.7920(3) 0.047(2) Uani 0.5 1 d . . P A 1
H14A H 0.1086 0.8202 0.7679 0.071 Uiso 0.5 1 calc R U P A 1
H14B H 0.0414 0.7966 0.8093 0.071 Uiso 0.5 1 calc R U P A 1
H14C H 0.1816 0.7549 0.7852 0.071 Uiso 0.5 1 calc R U P A 1
C15 C 0.2765(14) 0.8926(4) 0.8250(2) 0.053(2) Uani 0.5 1 d . . P A 1
H15A H 0.2422 0.9181 0.8017 0.080 Uiso 0.5 1 calc R U P A 1
H15B H 0.3931 0.9092 0.8393 0.080 Uiso 0.5 1 calc R U P A 1
H15C H 0.1699 0.8929 0.8423 0.080 Uiso 0.5 1 calc R U P A 1
C16 C 0.5014(12) 0.8216(4) 0.7929(2) 0.055(2) Uani 0.5 1 d . . P A 1
H16A H 0.5257 0.7783 0.7868 0.082 Uiso 0.5 1 calc R U P A 1
H16B H 0.6070 0.8374 0.8109 0.082 Uiso 0.5 1 calc R U P A 1
H16C H 0.4934 0.8458 0.7685 0.082 Uiso 0.5 1 calc R U P A 1
C14A C 0.0908(13) 0.8258(5) 0.7958(3) 0.058(2) Uani 0.5 1 d . . P A 2
H14D H 0.0751 0.8485 0.7708 0.086 Uiso 0.5 1 calc R U P A 2
H14E H 0.0121 0.8451 0.8151 0.086 Uiso 0.5 1 calc R U P A 2
H14F H 0.0490 0.7829 0.7914 0.086 Uiso 0.5 1 calc R U P A 2
C15A C 0.3661(15) 0.8969(4) 0.8122(3) 0.052(2) Uani 0.5 1 d . . P A 2
H15D H 0.3304 0.9144 0.7861 0.079 Uiso 0.5 1 calc R U P A 2
H15E H 0.5053 0.9019 0.8186 0.079 Uiso 0.5 1 calc R U P A 2
H15F H 0.2953 0.9183 0.8320 0.079 Uiso 0.5 1 calc R U P A 2
C16A C 0.4123(15) 0.8005(4) 0.7749(2) 0.063(2) Uani 0.5 1 d . . P A 2
H16D H 0.3587 0.7597 0.7682 0.094 Uiso 0.5 1 calc R U P A 2
H16E H 0.5520 0.7970 0.7812 0.094 Uiso 0.5 1 calc R U P A 2
H16F H 0.3868 0.8285 0.7525 0.094 Uiso 0.5 1 calc R U P A 2
C19 C 0.8832(9) 0.4790(3) 0.7998(2) 0.0442(8) Uani 0.5 1 d . U P B 1
H19 H 0.9845 0.4711 0.7810 0.053 Uiso 0.5 1 calc R U P B 1
C20 C 0.9812(12) 0.4938(4) 0.8396(2) 0.0464(10) Uani 0.5 1 d . U P B 1
H20A H 0.8835 0.5025 0.8582 0.070 Uiso 0.5 1 calc R U P B 1
H20B H 1.0642 0.5300 0.8374 0.070 Uiso 0.5 1 calc R U P B 1
H20C H 1.0598 0.4585 0.8491 0.070 Uiso 0.5 1 calc R U P B 1
C21 C 0.7647(10) 0.4193(3) 0.8038(2) 0.0493(10) Uani 0.5 1 d . U P B 1
H21A H 0.8485 0.3869 0.8157 0.074 Uiso 0.5 1 calc R U P B 1
H21B H 0.7118 0.4059 0.7776 0.074 Uiso 0.5 1 calc R U P B 1
H21C H 0.6586 0.4272 0.8205 0.074 Uiso 0.5 1 calc R U P B 1
C22 C 0.5611(9) 0.5114(3) 0.73561(17) 0.0412(9) Uani 0.5 1 d . U P B 1
H22 H 0.4864 0.4759 0.7456 0.049 Uiso 0.5 1 calc R U P B 1
C23 C 0.6723(10) 0.4848(3) 0.70244(18) 0.0460(10) Uani 0.5 1 d . U P B 1
H23A H 0.5820 0.4644 0.6830 0.069 Uiso 0.5 1 calc R U P B 1
H23B H 0.7672 0.4547 0.7134 0.069 Uiso 0.5 1 calc R U P B 1
H23C H 0.7391 0.5182 0.6896 0.069 Uiso 0.5 1 calc R U P B 1
C24 C 0.4088(10) 0.5575(3) 0.71890(19) 0.0456(10) Uani 0.5 1 d . U P B 1
H24A H 0.4701 0.5882 0.7028 0.068 Uiso 0.5 1 calc R U P B 1
H24B H 0.3504 0.5783 0.7407 0.068 Uiso 0.5 1 calc R U P B 1
H24C H 0.3085 0.5355 0.7026 0.068 Uiso 0.5 1 calc R U P B 1
C25 C 0.8740(9) 0.6091(3) 0.7571(2) 0.0469(10) Uani 0.5 1 d . U P B 1
H25 H 0.9381 0.5978 0.7327 0.056 Uiso 0.5 1 calc R U P B 1
C26 C 1.0297(10) 0.6136(3) 0.7981(2) 0.0437(10) Uani 0.5 1 d . U P B 1
H26A H 1.1562 0.5977 0.7920 0.066 Uiso 0.5 1 calc R U P B 1
H26B H 0.9801 0.5890 0.8192 0.066 Uiso 0.5 1 calc R U P B 1
H26C H 1.0425 0.6567 0.8065 0.066 Uiso 0.5 1 calc R U P B 1
C27 C 0.7614(11) 0.6701(4) 0.7533(2) 0.0564(11) Uani 0.5 1 d . U P B 1
H27A H 0.7467 0.6871 0.7796 0.085 Uiso 0.5 1 calc R U P B 1
H27B H 0.6336 0.6626 0.7399 0.085 Uiso 0.5 1 calc R U P B 1
H27C H 0.8321 0.6996 0.7379 0.085 Uiso 0.5 1 calc R U P B 1
C19A C 0.9727(9) 0.5431(3) 0.79688(19) 0.0425(8) Uani 0.5 1 d . U P B 2
H19A H 1.0341 0.5128 0.7795 0.051 Uiso 0.5 1 calc R U P B 2
C20A C 1.0630(10) 0.6208(4) 0.7778(2) 0.0500(10) Uani 0.5 1 d . U P B 2
H20D H 1.1607 0.6380 0.7971 0.075 Uiso 0.5 1 calc R U P B 2
H20E H 0.9543 0.6496 0.7740 0.075 Uiso 0.5 1 calc R U P B 2
H20F H 1.1199 0.6144 0.7526 0.075 Uiso 0.5 1 calc R U P B 2
C21A C 1.0251(11) 0.5167(4) 0.8380(2) 0.0427(10) Uani 0.5 1 d . U P B 2
H21D H 1.1629 0.5232 0.8452 0.064 Uiso 0.5 1 calc R U P B 2
H21E H 0.9968 0.4724 0.8381 0.064 Uiso 0.5 1 calc R U P B 2
H21F H 0.9491 0.5376 0.8572 0.064 Uiso 0.5 1 calc R U P B 2
C22A C 0.6300(9) 0.4511(3) 0.7901(2) 0.0455(8) Uani 0.5 1 d . U P B 2
H22A H 0.6709 0.4427 0.8184 0.055 Uiso 0.5 1 calc R U P B 2
C23A C 0.7318(10) 0.4037(3) 0.7663(2) 0.0510(11) Uani 0.5 1 d . U P B 2
H23D H 0.6955 0.3621 0.7744 0.076 Uiso 0.5 1 calc R U P B 2
H23E H 0.8719 0.4089 0.7709 0.076 Uiso 0.5 1 calc R U P B 2
H23F H 0.6937 0.4094 0.7381 0.076 Uiso 0.5 1 calc R U P B 2
C24A C 0.4131(9) 0.4444(3) 0.7860(2) 0.0451(12) Uani 0.5 1 d . U P B 2
H24D H 0.3643 0.4562 0.7592 0.068 Uiso 0.5 1 calc R U P B 2
H24E H 0.3559 0.4713 0.8051 0.068 Uiso 0.5 1 calc R U P B 2
H24F H 0.3782 0.4015 0.7909 0.068 Uiso 0.5 1 calc R U P B 2
C25A C 0.6445(10) 0.5597(3) 0.72901(18) 0.0430(8) Uani 0.5 1 d . U P B 2
H25A H 0.5215 0.5375 0.7210 0.052 Uiso 0.5 1 calc R U P B 2
C26A C 0.7960(10) 0.5411(3) 0.70096(18) 0.0471(11) Uani 0.5 1 d . U P B 2
H26D H 0.7507 0.5523 0.6739 0.071 Uiso 0.5 1 calc R U P B 2
H26E H 0.8171 0.4964 0.7025 0.071 Uiso 0.5 1 calc R U P B 2
H26F H 0.9175 0.5626 0.7084 0.071 Uiso 0.5 1 calc R U P B 2
C27A C 0.6068(10) 0.6296(3) 0.7258(2) 0.0468(11) Uani 0.5 1 d . U P B 2
H27D H 0.7287 0.6519 0.7312 0.070 Uiso 0.5 1 calc R U P B 2
H27E H 0.5159 0.6418 0.7451 0.070 Uiso 0.5 1 calc R U P B 2
H27F H 0.5519 0.6395 0.6991 0.070 Uiso 0.5 1 calc R U P B 2
C68 C 0.5163(11) 0.5501(3) 0.4551(2) 0.0394(15) Uani 0.5 1 d . . P C 1
H68A H 0.5472 0.5697 0.4808 0.059 Uiso 0.5 1 calc R U P C 1
H68B H 0.6153 0.5609 0.4372 0.059 Uiso 0.5 1 calc R U P C 1
H68C H 0.5127 0.5052 0.4584 0.059 Uiso 0.5 1 calc R U P C 1
C69 C 0.2836(10) 0.5437(3) 0.39531(19) 0.0373(14) Uani 0.5 1 d . . P C 1
H69A H 0.2718 0.4989 0.3977 0.056 Uiso 0.5 1 calc R U P C 1
H69B H 0.3928 0.5536 0.3798 0.056 Uiso 0.5 1 calc R U P C 1
H69C H 0.1645 0.5605 0.3821 0.056 Uiso 0.5 1 calc R U P C 1
C70 C 0.1565(10) 0.5570(3) 0.4618(2) 0.0370(13) Uani 0.5 1 d . . P C 1
H70A H 0.1493 0.5121 0.4647 0.056 Uiso 0.5 1 calc R U P C 1
H70B H 0.0349 0.5724 0.4489 0.056 Uiso 0.5 1 calc R U P C 1
H70C H 0.1785 0.5761 0.4879 0.056 Uiso 0.5 1 calc R U P C 1
C68A C 0.5099(11) 0.5442(3) 0.4303(3) 0.0506(18) Uani 0.5 1 d . . P C 2
H68D H 0.6104 0.5611 0.4491 0.076 Uiso 0.5 1 calc R U P C 2
H68E H 0.5417 0.5536 0.4033 0.076 Uiso 0.5 1 calc R U P C 2
H68F H 0.5024 0.4994 0.4337 0.076 Uiso 0.5 1 calc R U P C 2
C69A C 0.1607(13) 0.5475(3) 0.4085(2) 0.0524(18) Uani 0.5 1 d . . P C 2
H69D H 0.1610 0.5023 0.4098 0.079 Uiso 0.5 1 calc R U P C 2
H69E H 0.1846 0.5606 0.3817 0.079 Uiso 0.5 1 calc R U P C 2
H69F H 0.0349 0.5631 0.4152 0.079 Uiso 0.5 1 calc R U P C 2
C70A C 0.2673(13) 0.5486(3) 0.4796(2) 0.0522(18) Uani 0.5 1 d . . P C 2
H70D H 0.1448 0.5667 0.4863 0.078 Uiso 0.5 1 calc R U P C 2
H70E H 0.3702 0.5604 0.4995 0.078 Uiso 0.5 1 calc R U P C 2
H70F H 0.2554 0.5035 0.4788 0.078 Uiso 0.5 1 calc R U P C 2
Si2 Si 0.0839(3) 0.69033(10) 0.60150(5) 0.0280(4) Uani 0.5 1 d . . P D 1
C73 C -0.1175(12) 0.6447(4) 0.5738(2) 0.0422(9) Uani 0.5 1 d . U P D 1
H73 H -0.0666 0.6019 0.5707 0.051 Uiso 0.5 1 calc R U P D 1
C74 C -0.1732(10) 0.6685(3) 0.5321(2) 0.0450(11) Uani 0.5 1 d . U P D 1
H74A H -0.2690 0.6408 0.5189 0.068 Uiso 0.5 1 calc R U P D 1
H74B H -0.0581 0.6700 0.5172 0.068 Uiso 0.5 1 calc R U P D 1
H74C H -0.2282 0.7100 0.5337 0.068 Uiso 0.5 1 calc R U P D 1
C75 C -0.2972(9) 0.6384(3) 0.5962(2) 0.0445(10) Uani 0.5 1 d . U P D 1
H75A H -0.3615 0.6786 0.5973 0.067 Uiso 0.5 1 calc R U P D 1
H75B H -0.2606 0.6241 0.6232 0.067 Uiso 0.5 1 calc R U P D 1
H75C H -0.3854 0.6085 0.5828 0.067 Uiso 0.5 1 calc R U P D 1
C76 C 0.2381(10) 0.6361(3) 0.63288(19) 0.0439(8) Uani 0.5 1 d . U P D 1
H76 H 0.3401 0.6619 0.6472 0.053 Uiso 0.5 1 calc R U P D 1
C77 C 0.3428(10) 0.5888(3) 0.6100(2) 0.0488(11) Uani 0.5 1 d . U P D 1
H77A H 0.4222 0.5628 0.6285 0.073 Uiso 0.5 1 calc R U P D 1
H77B H 0.4257 0.6098 0.5922 0.073 Uiso 0.5 1 calc R U P D 1
H77C H 0.2486 0.5631 0.5947 0.073 Uiso 0.5 1 calc R U P D 1
C78 C 0.1263(10) 0.6047(3) 0.6648(2) 0.0500(13) Uani 0.5 1 d . U P D 1
H78A H 0.0257 0.5780 0.6522 0.075 Uiso 0.5 1 calc R U P D 1
H78B H 0.0665 0.6363 0.6805 0.075 Uiso 0.5 1 calc R U P D 1
H78C H 0.2156 0.5799 0.6820 0.075 Uiso 0.5 1 calc R U P D 1
C79 C -0.0138(10) 0.7560(3) 0.63043(19) 0.0417(7) Uani 0.5 1 d . U P D 1
H79 H -0.1120 0.7386 0.6474 0.050 Uiso 0.5 1 calc R U P D 1
C80 C -0.1157(11) 0.8031(4) 0.6026(2) 0.0460(9) Uani 0.5 1 d . U P D 1
H80A H -0.1821 0.8335 0.6181 0.069 Uiso 0.5 1 calc R U P D 1
H80B H -0.2101 0.7819 0.5844 0.069 Uiso 0.5 1 calc R U P D 1
H80C H -0.0202 0.8240 0.5875 0.069 Uiso 0.5 1 calc R U P D 1
C81 C 0.1432(10) 0.7855(3) 0.6572(2) 0.0500(10) Uani 0.5 1 d . U P D 1
H81A H 0.2349 0.8065 0.6412 0.075 Uiso 0.5 1 calc R U P D 1
H81B H 0.2109 0.7536 0.6734 0.075 Uiso 0.5 1 calc R U P D 1
H81C H 0.0858 0.8155 0.6744 0.075 Uiso 0.5 1 calc R U P D 1
Si2A Si 0.0796(3) 0.71716(10) 0.61164(6) 0.0344(4) Uani 0.5 1 d . U P D 2
C73A C -0.0274(9) 0.6383(3) 0.60023(19) 0.0401(7) Uani 0.5 1 d . U P D 2
H73A H -0.1124 0.6274 0.6216 0.048 Uiso 0.5 1 calc R U P D 2
C74A C 0.1302(10) 0.5883(3) 0.5992(2) 0.0462(10) Uani 0.5 1 d . U P D 2
H74D H 0.0694 0.5480 0.5939 0.069 Uiso 0.5 1 calc R U P D 2
H74E H 0.2061 0.5871 0.6247 0.069 Uiso 0.5 1 calc R U P D 2
H74F H 0.2152 0.5980 0.5783 0.069 Uiso 0.5 1 calc R U P D 2
C75A C -0.1538(12) 0.6397(4) 0.5606(2) 0.0433(10) Uani 0.5 1 d . U P D 2
H75D H -0.0732 0.6501 0.5392 0.065 Uiso 0.5 1 calc R U P D 2
H75E H -0.2556 0.6707 0.5621 0.065 Uiso 0.5 1 calc R U P D 2
H75F H -0.2127 0.5990 0.5557 0.065 Uiso 0.5 1 calc R U P D 2
C76A C 0.2461(10) 0.7154(3) 0.65764(18) 0.0429(7) Uani 0.5 1 d . U P D 2
H76A H 0.3311 0.6785 0.6552 0.051 Uiso 0.5 1 calc R U P D 2
C77A C 0.3810(10) 0.7707(3) 0.6625(2) 0.0471(11) Uani 0.5 1 d . U P D 2
H77D H 0.3054 0.8080 0.6670 0.071 Uiso 0.5 1 calc R U P D 2
H77E H 0.4497 0.7759 0.6386 0.071 Uiso 0.5 1 calc R U P D 2
H77F H 0.4746 0.7640 0.6852 0.071 Uiso 0.5 1 calc R U P D 2
C78A C 0.1396(10) 0.7049(3) 0.69488(19) 0.0499(12) Uani 0.5 1 d . U P D 2
H78D H 0.2338 0.7003 0.7177 0.075 Uiso 0.5 1 calc R U P D 2
H78E H 0.0611 0.6674 0.6918 0.075 Uiso 0.5 1 calc R U P D 2
H78F H 0.0558 0.7403 0.6990 0.075 Uiso 0.5 1 calc R U P D 2
C79A C -0.1249(11) 0.7765(3) 0.6094(2) 0.0413(7) Uani 0.5 1 d . U P D 2
H79A H -0.1827 0.7761 0.5815 0.050 Uiso 0.5 1 calc R U P D 2
C80A C -0.0529(10) 0.8427(3) 0.6173(2) 0.0446(9) Uani 0.5 1 d . U P D 2
H80D H -0.1614 0.8715 0.6132 0.067 Uiso 0.5 1 calc R U P D 2
H80E H 0.0456 0.8529 0.5992 0.067 Uiso 0.5 1 calc R U P D 2
H80F H 0.0030 0.8460 0.6446 0.067 Uiso 0.5 1 calc R U P D 2
C81A C -0.2882(10) 0.7603(3) 0.6349(2) 0.0462(9) Uani 0.5 1 d . U P D 2
H81D H -0.2378 0.7579 0.6626 0.069 Uiso 0.5 1 calc R U P D 2
H81E H -0.3439 0.7204 0.6266 0.069 Uiso 0.5 1 calc R U P D 2
H81F H -0.3882 0.7923 0.6320 0.069 Uiso 0.5 1 calc R U P D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
C25A Si1 C19A 120.5(3) . .
C25A Si1 C18 113.5(2) . .
C19A Si1 C18 106.3(2) . .
C19 Si1 C18 113.5(2) . .
C19 Si1 C22 113.2(3) . .
C18 Si1 C22 112.4(2) . .
C19 Si1 C25 110.2(3) . .
C18 Si1 C25 102.3(2) . .
C22 Si1 C25 104.1(3) . .
C25A Si1 C22A 109.9(3) . .
C19A Si1 C22A 106.9(3) . .
C18 Si1 C22A 97.0(2) . .
C9 S1 C1 102.67(14) . .
C8 S2 C12 91.57(14) . 3_667
C63 S3 C55 102.41(12) . .
C66 S4 C62 91.66(11) 3_676 .
C2 C1 C6 119.3(3) . .
C2 C1 S1 116.2(2) . .
C6 C1 S1 124.5(3) . .
C3 C2 C1 121.0(3) . .
C3 C2 H2 119.5 . .
C1 C2 H2 119.5 . .
C2 C3 C4 121.5(3) . .
C2 C3 H3 119.3 . .
C4 C3 H3 119.3 . .
C5 C4 C3 116.8(3) . .
C5 C4 C13 120.2(3) . .
C3 C4 C13 122.9(3) . .
C4 C5 C6 123.4(3) . .
C4 C5 H5 118.3 . .
C6 C5 H5 118.3 . .
C5 C6 C1 117.9(3) . .
C5 C6 C7 119.9(2) . .
C1 C6 C7 122.2(3) . .
C8 C7 C17 117.3(3) . .
C8 C7 C6 121.5(2) . .
C17 C7 C6 121.0(3) . .
C7 C8 C9 126.2(3) . .
C7 C8 S2 122.4(2) . .
C9 C8 S2 111.3(2) . .
C10 C9 C8 113.4(3) . .
C10 C9 S1 123.8(2) . .
C8 C9 S1 122.5(2) . .
C9 C10 C11 128.7(3) . .
C9 C10 C12 112.8(2) . 3_667
C11 C10 C12 118.5(3) . 3_667
C12 C11 C10 117.9(3) . .
C12 C11 H11 121.1 . .
C10 C11 H11 121.1 . .
C11 C12 C10 123.6(2) . 3_667
C11 C12 S2 125.5(2) . 3_667
C10 C12 S2 110.9(2) 3_667 3_667
C14 C13 C16 116.4(6) . .
C14 C13 C15 113.9(6) . .
C16 C13 C15 111.6(6) . .
C14 C13 C4 104.5(4) . .
C16 C13 C4 104.1(4) . .
C15 C13 C4 104.8(4) . .
C4 C13 C15A 118.4(4) . .
C4 C13 C16A 116.4(4) . .
C15A C13 C16A 103.7(5) . .
C4 C13 C14A 112.3(4) . .
C15A C13 C14A 103.4(6) . .
C16A C13 C14A 100.4(6) . .
C18 C17 C7 173.6(3) . .
C17 C18 Si1 169.3(3) . .
C56 C55 C60 119.9(2) . .
C56 C55 S3 115.73(19) . .
C60 C55 S3 124.35(19) . .
C57 C56 C55 120.4(2) . .
C57 C56 H56 119.8 . .
C55 C56 H56 119.8 . .
C56 C57 C58 121.2(2) . .
C56 C57 H57 119.4 . .
C58 C57 H57 119.4 . .
C59 C58 C57 117.4(2) . .
C59 C58 C67 120.6(2) . .
C57 C58 C67 121.9(2) . .
C58 C59 C60 123.1(3) . .
C58 C59 H59 118.4 . .
C60 C59 H59 118.4 . .
C55 C60 C59 117.9(2) . .
C55 C60 C61 122.5(2) . .
C59 C60 C61 119.6(2) . .
C62 C61 C71 118.1(2) . .
C62 C61 C60 121.4(2) . .
C71 C61 C60 120.2(2) . .
C61 C62 C63 126.1(2) . .
C61 C62 S4 122.79(19) . .
C63 C62 S4 111.09(18) . .
C64 C63 C62 113.7(2) . .
C64 C63 S3 123.33(18) . .
C62 C63 S3 122.79(19) . .
C63 C64 C65 128.4(2) . .
C63 C64 C66 112.2(2) . 3_676
C65 C64 C66 119.4(2) . 3_676
C66 C65 C64 117.6(2) . .
C66 C65 H65 121.2 . .
C64 C65 H65 121.2 . .
C65 C66 C64 123.1(2) . 3_676
C65 C66 S4 125.65(19) . 3_676
C64 C66 S4 111.29(18) 3_676 3_676
C68A C67 C69A 110.2(5) . .
C70 C67 C68 113.8(4) . .
C70 C67 C58 108.9(3) . .
C68A C67 C58 109.5(3) . .
C69A C67 C58 111.8(3) . .
C68 C67 C58 106.2(3) . .
C70 C67 C69 110.2(4) . .
C68 C67 C69 107.1(4) . .
C58 C67 C69 110.6(3) . .
C68A C67 C70A 105.7(5) . .
C69A C67 C70A 105.4(5) . .
C58 C67 C70A 114.0(3) . .
C72 C71 C61 173.3(3) . .
C71 C72 Si2 166.5(3) . .
C71 C72 Si2A 164.3(3) . .
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 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C13 C16 H16A 109.5 . .
C13 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C13 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C13 C14A H14D 109.5 . .
C13 C14A H14E 109.5 . .
H14D C14A H14E 109.5 . .
C13 C14A H14F 109.5 . .
H14D C14A H14F 109.5 . .
H14E C14A H14F 109.5 . .
C13 C15A H15D 109.5 . .
C13 C15A H15E 109.5 . .
H15D C15A H15E 109.5 . .
C13 C15A H15F 109.5 . .
H15D C15A H15F 109.5 . .
H15E C15A H15F 109.5 . .
C13 C16A H16D 109.5 . .
C13 C16A H16E 109.5 . .
H16D C16A H16E 109.5 . .
C13 C16A H16F 109.5 . .
H16D C16A H16F 109.5 . .
H16E C16A H16F 109.5 . .
C20 C19 C21 108.0(6) . .
C20 C19 Si1 115.0(5) . .
C21 C19 Si1 107.9(4) . .
C20 C19 H19 108.6 . .
C21 C19 H19 108.6 . .
Si1 C19 H19 108.6 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C23 C22 C24 110.2(5) . .
C23 C22 Si1 113.5(5) . .
C24 C22 Si1 115.9(4) . .
C23 C22 H22 105.4 . .
C24 C22 H22 105.4 . .
Si1 C22 H22 105.4 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C27 C25 C26 107.9(6) . .
C27 C25 Si1 113.5(5) . .
C26 C25 Si1 93.6(4) . .
C27 C25 H25 113.4 . .
C26 C25 H25 113.4 . .
Si1 C25 H25 113.4 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C21A C19A Si1 116.2(5) . .
C21A C19A C20A 125.1(5) . .
Si1 C19A C20A 105.4(4) . .
C21A C19A H19A 102.2 . .
Si1 C19A H19A 102.2 . .
C20A C19A H19A 102.2 . .
C19A C20A H20D 109.5 . .
C19A C20A H20E 109.5 . .
H20D C20A H20E 109.5 . .
C19A C20A H20F 109.5 . .
H20D C20A H20F 109.5 . .
H20E C20A H20F 109.5 . .
C19A C21A H21D 109.5 . .
C19A C21A H21E 109.5 . .
H21D C21A H21E 109.5 . .
C19A C21A H21F 109.5 . .
H21D C21A H21F 109.5 . .
H21E C21A H21F 109.5 . .
C24A C22A C23A 112.8(6) . .
C24A C22A Si1 113.0(5) . .
C23A C22A Si1 111.6(5) . .
C24A C22A H22A 106.3 . .
C23A C22A H22A 106.3 . .
Si1 C22A H22A 106.3 . .
C22A C23A H23D 109.5 . .
C22A C23A H23E 109.5 . .
H23D C23A H23E 109.5 . .
C22A C23A H23F 109.5 . .
H23D C23A H23F 109.5 . .
H23E C23A H23F 109.5 . .
C22A C24A H24D 109.5 . .
C22A C24A H24E 109.5 . .
H24D C24A H24E 109.5 . .
C22A C24A H24F 109.5 . .
H24D C24A H24F 109.5 . .
H24E C24A H24F 109.5 . .
C26A C25A C27A 109.7(5) . .
C26A C25A Si1 110.9(5) . .
C27A C25A Si1 110.7(4) . .
C26A C25A H25A 108.5 . .
C27A C25A H25A 108.5 . .
Si1 C25A H25A 108.5 . .
C25A C26A H26D 109.5 . .
C25A C26A H26E 109.5 . .
H26D C26A H26E 109.5 . .
C25A C26A H26F 109.5 . .
H26D C26A H26F 109.5 . .
H26E C26A H26F 109.5 . .
C25A C27A H27D 109.5 . .
C25A C27A H27E 109.5 . .
H27D C27A H27E 109.5 . .
C25A C27A H27F 109.5 . .
H27D C27A H27F 109.5 . .
H27E C27A H27F 109.5 . .
C67 C68 H68A 109.5 . .
C67 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C67 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C67 C69 H69A 109.5 . .
C67 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C67 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C67 C70 H70A 109.5 . .
C67 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C67 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C67 C68A H68D 109.5 . .
C67 C68A H68E 109.5 . .
H68D C68A H68E 109.5 . .
C67 C68A H68F 109.5 . .
H68D C68A H68F 109.5 . .
H68E C68A H68F 109.5 . .
C67 C69A H69D 109.5 . .
C67 C69A H69E 109.5 . .
H69D C69A H69E 109.5 . .
C67 C69A H69F 109.5 . .
H69D C69A H69F 109.5 . .
H69E C69A H69F 109.5 . .
C67 C70A H70D 109.5 . .
C67 C70A H70E 109.5 . .
H70D C70A H70E 109.5 . .
C67 C70A H70F 109.5 . .
H70D C70A H70F 109.5 . .
H70E C70A H70F 109.5 . .
C72 Si2 C76 109.2(2) . .
C72 Si2 C79 102.9(2) . .
C76 Si2 C79 113.0(3) . .
C72 Si2 C73 111.1(3) . .
C76 Si2 C73 108.8(4) . .
C79 Si2 C73 111.8(4) . .
C75 C73 C74 109.7(6) . .
C75 C73 Si2 113.5(5) . .
C74 C73 Si2 114.0(5) . .
C75 C73 H73 106.4 . .
C74 C73 H73 106.4 . .
Si2 C73 H73 106.4 . .
C73 C74 H74A 109.5 . .
C73 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C73 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C73 C75 H75A 109.5 . .
C73 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
C73 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
C77 C76 C78 110.6(6) . .
C77 C76 Si2 114.4(5) . .
C78 C76 Si2 112.5(5) . .
C77 C76 H76 106.3 . .
C78 C76 H76 106.3 . .
Si2 C76 H76 106.3 . .
C76 C77 H77A 109.5 . .
C76 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
C76 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
C76 C78 H78A 109.5 . .
C76 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
C76 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
C81 C79 C80 111.7(6) . .
C81 C79 Si2 111.2(5) . .
C80 C79 Si2 110.5(5) . .
C81 C79 H79 107.7 . .
C80 C79 H79 107.7 . .
Si2 C79 H79 107.7 . .
C79 C80 H80A 109.5 . .
C79 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
C79 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
C79 C81 H81A 109.5 . .
C79 C81 H81B 109.5 . .
H81A C81 H81B 109.5 . .
C79 C81 H81C 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
C76A Si2A C73A 111.1(3) . .
C76A Si2A C79A 117.2(3) . .
C73A Si2A C79A 108.7(3) . .
C76A Si2A C72 108.2(2) . .
C73A Si2A C72 101.3(2) . .
C79A Si2A C72 109.2(2) . .
C74A C73A C75A 110.5(6) . .
C74A C73A Si2A 111.8(4) . .
C75A C73A Si2A 110.4(5) . .
C74A C73A H73A 108.0 . .
C75A C73A H73A 108.0 . .
Si2A C73A H73A 108.0 . .
C73A C74A H74D 109.5 . .
C73A C74A H74E 109.5 . .
H74D C74A H74E 109.5 . .
C73A C74A H74F 109.5 . .
H74D C74A H74F 109.5 . .
H74E C74A H74F 109.5 . .
C73A C75A H75D 109.5 . .
C73A C75A H75E 109.5 . .
H75D C75A H75E 109.5 . .
C73A C75A H75F 109.5 . .
H75D C75A H75F 109.5 . .
H75E C75A H75F 109.5 . .
C77A C76A C78A 111.0(6) . .
C77A C76A Si2A 114.2(5) . .
C78A C76A Si2A 112.7(5) . .
C77A C76A H76A 106.1 . .
C78A C76A H76A 106.1 . .
Si2A C76A H76A 106.1 . .
C76A C77A H77D 109.5 . .
C76A C77A H77E 109.5 . .
H77D C77A H77E 109.5 . .
C76A C77A H77F 109.5 . .
H77D C77A H77F 109.5 . .
H77E C77A H77F 109.5 . .
C76A C78A H78D 109.5 . .
C76A C78A H78E 109.5 . .
H78D C78A H78E 109.5 . .
C76A C78A H78F 109.5 . .
H78D C78A H78F 109.5 . .
H78E C78A H78F 109.5 . .
C81A C79A C80A 111.2(6) . .
C81A C79A Si2A 114.0(5) . .
C80A C79A Si2A 113.0(5) . .
C81A C79A H79A 106.0 . .
C80A C79A H79A 106.0 . .
Si2A C79A H79A 106.0 . .
C79A C80A H80D 109.5 . .
C79A C80A H80E 109.5 . .
H80D C80A H80E 109.5 . .
C79A C80A H80F 109.5 . .
H80D C80A H80F 109.5 . .
H80E C80A H80F 109.5 . .
C79A C81A H81D 109.5 . .
C79A C81A H81E 109.5 . .
H81D C81A H81E 109.5 . .
C79A C81A H81F 109.5 . .
H81D C81A H81F 109.5 . .
H81E C81A H81F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 C25A 1.798(6) .
Si1 C19A 1.815(6) .
Si1 C19 1.824(7) .
Si1 C18 1.825(3) .
Si1 C22 1.868(6) .
Si1 C25 2.039(7) .
Si1 C22A 2.040(7) .
S1 C9 1.734(3) .
S1 C1 1.759(3) .
S2 C8 1.748(3) .
S2 C12 1.753(3) 3_667
S3 C63 1.735(2) .
S3 C55 1.765(3) .
S4 C66 1.750(2) 3_676
S4 C62 1.751(2) .
C1 C2 1.386(5) .
C1 C6 1.406(4) .
C2 C3 1.381(5) .
C2 H2 0.9500 .
C3 C4 1.394(4) .
C3 H3 0.9500 .
C4 C5 1.386(4) .
C4 C13 1.534(5) .
C5 C6 1.401(4) .
C5 H5 0.9500 .
C6 C7 1.455(4) .
C7 C8 1.386(4) .
C7 C17 1.424(4) .
C8 C9 1.415(4) .
C9 C10 1.393(4) .
C10 C11 1.422(4) .
C10 C12 1.429(4) 3_667
C11 C12 1.363(4) .
C11 H11 0.9500 .
C12 C10 1.430(4) 3_667
C12 S2 1.753(3) 3_667
C13 C14 1.445(9) .
C13 C16 1.504(9) .
C13 C15 1.518(10) .
C13 C15A 1.560(8) .
C13 C16A 1.589(8) .
C13 C14A 1.607(9) .
C17 C18 1.209(4) .
C55 C56 1.394(4) .
C55 C60 1.401(4) .
C56 C57 1.387(4) .
C56 H56 0.9500 .
C57 C58 1.396(4) .
C57 H57 0.9500 .
C58 C59 1.385(4) .
C58 C67 1.539(4) .
C59 C60 1.404(4) .
C59 H59 0.9500 .
C60 C61 1.455(4) .
C61 C62 1.381(3) .
C61 C71 1.426(4) .
C62 C63 1.416(3) .
C63 C64 1.400(3) .
C64 C65 1.420(3) .
C64 C66 1.432(3) 3_676
C65 C66 1.365(4) .
C65 H65 0.9500 .
C66 C64 1.432(3) 3_676
C66 S4 1.750(2) 3_676
C67 C70 1.483(7) .
C67 C68A 1.507(8) .
C67 C69A 1.519(7) .
C67 C68 1.539(7) .
C67 C69 1.570(7) .
C67 C70A 1.587(8) .
C71 C72 1.202(4) .
C72 Si2 1.812(3) .
C72 Si2A 1.917(3) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C14A H14D 0.9800 .
C14A H14E 0.9800 .
C14A H14F 0.9800 .
C15A H15D 0.9800 .
C15A H15E 0.9800 .
C15A H15F 0.9800 .
C16A H16D 0.9800 .
C16A H16E 0.9800 .
C16A H16F 0.9800 .
C19 C20 1.501(10) .
C19 C21 1.544(10) .
C19 H19 1.0000 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.527(8) .
C22 C24 1.532(9) .
C22 H22 1.0000 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C27 1.536(10) .
C25 C26 1.698(9) .
C25 H25 1.0000 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C19A C21A 1.529(10) .
C19A C20A 1.927(10) .
C19A H19A 1.0000 .
C20A H20D 0.9800 .
C20A H20E 0.9800 .
C20A H20F 0.9800 .
C21A H21D 0.9800 .
C21A H21E 0.9800 .
C21A H21F 0.9800 .
C22A C24A 1.509(9) .
C22A C23A 1.517(10) .
C22A H22A 1.0000 .
C23A H23D 0.9800 .
C23A H23E 0.9800 .
C23A H23F 0.9800 .
C24A H24D 0.9800 .
C24A H24E 0.9800 .
C24A H24F 0.9800 .
C25A C26A 1.527(9) .
C25A C27A 1.540(9) .
C25A H25A 1.0000 .
C26A H26D 0.9800 .
C26A H26E 0.9800 .
C26A H26F 0.9800 .
C27A H27D 0.9800 .
C27A H27E 0.9800 .
C27A H27F 0.9800 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C68A H68D 0.9800 .
C68A H68E 0.9800 .
C68A H68F 0.9800 .
C69A H69D 0.9800 .
C69A H69E 0.9800 .
C69A H69F 0.9800 .
C70A H70D 0.9800 .
C70A H70E 0.9800 .
C70A H70F 0.9800 .
Si2 C76 1.868(7) .
Si2 C79 1.886(7) .
Si2 C73 1.903(8) .
C73 C75 1.518(10) .
C73 C74 1.528(10) .
C73 H73 1.0000 .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
C76 C77 1.505(10) .
C76 C78 1.540(8) .
C76 H76 1.0000 .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
C79 C81 1.507(10) .
C79 C80 1.526(10) .
C79 H79 1.0000 .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
Si2A C76A 1.872(7) .
Si2A C73A 1.892(7) .
Si2A C79A 1.912(8) .
C73A C74A 1.542(9) .
C73A C75A 1.549(9) .
C73A H73A 1.0000 .
C74A H74D 0.9800 .
C74A H74E 0.9800 .
C74A H74F 0.9800 .
C75A H75D 0.9800 .
C75A H75E 0.9800 .
C75A H75F 0.9800 .
C76A C77A 1.524(9) .
C76A C78A 1.531(9) .
C76A H76A 1.0000 .
C77A H77D 0.9800 .
C77A H77E 0.9800 .
C77A H77F 0.9800 .
C78A H78D 0.9800 .
C78A H78E 0.9800 .
C78A H78F 0.9800 .
C79A C81A 1.520(9) .
C79A C80A 1.538(9) .
C79A H79A 1.0000 .
C80A H80D 0.9800 .
C80A H80E 0.9800 .
C80A H80F 0.9800 .
C81A H81D 0.9800 .
C81A H81E 0.9800 .
C81A H81F 0.9800 .
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_4
C9 S1 C1 C2 176.8(2) . .
C9 S1 C1 C6 -4.4(3) . .
C6 C1 C2 C3 1.6(4) . .
S1 C1 C2 C3 -179.5(2) . .
C1 C2 C3 C4 0.4(4) . .
C2 C3 C4 C5 -1.6(4) . .
C2 C3 C4 C13 175.1(3) . .
C3 C4 C5 C6 0.9(4) . .
C13 C4 C5 C6 -175.9(3) . .
C4 C5 C6 C1 1.0(4) . .
C4 C5 C6 C7 -179.2(2) . .
C2 C1 C6 C5 -2.2(4) . .
S1 C1 C6 C5 178.9(2) . .
C2 C1 C6 C7 178.0(2) . .
S1 C1 C6 C7 -0.8(4) . .
C5 C6 C7 C8 -173.6(2) . .
C1 C6 C7 C8 6.1(4) . .
C5 C6 C7 C17 11.6(4) . .
C1 C6 C7 C17 -168.7(2) . .
C17 C7 C8 C9 170.0(2) . .
C6 C7 C8 C9 -5.0(4) . .
C17 C7 C8 S2 -6.4(3) . .
C6 C7 C8 S2 178.57(19) . .
C12 S2 C8 C7 176.4(2) 3_667 .
C12 S2 C8 C9 -0.51(19) 3_667 .
C7 C8 C9 C10 -176.6(2) . .
S2 C8 C9 C10 0.2(3) . .
C7 C8 C9 S1 -1.6(4) . .
S2 C8 C9 S1 175.21(14) . .
C1 S1 C9 C10 179.9(2) . .
C1 S1 C9 C8 5.5(2) . .
C8 C9 C10 C11 179.4(2) . .
S1 C9 C10 C11 4.5(4) . .
C8 C9 C10 C12 0.2(3) . 3_667
S1 C9 C10 C12 -174.65(18) . 3_667
C9 C10 C11 C12 -179.2(2) . .
C12 C10 C11 C12 -0.1(4) 3_667 .
C10 C11 C12 C10 0.1(4) . 3_667
C10 C11 C12 S2 -179.83(18) . 3_667
C5 C4 C13 C14 61.1(5) . .
C3 C4 C13 C14 -115.5(5) . .
C5 C4 C13 C16 -61.5(5) . .
C3 C4 C13 C16 121.9(5) . .
C5 C4 C13 C15 -178.9(5) . .
C3 C4 C13 C15 4.5(5) . .
C5 C4 C13 C15A -150.2(5) . .
C3 C4 C13 C15A 33.2(6) . .
C5 C4 C13 C16A -25.5(6) . .
C3 C4 C13 C16A 157.9(5) . .
C5 C4 C13 C14A 89.3(5) . .
C3 C4 C13 C14A -87.3(6) . .
C25A Si1 C18 C17 -155.4(14) . .
C19A Si1 C18 C17 -20.6(14) . .
C19 Si1 C18 C17 31.9(14) . .
C22 Si1 C18 C17 162.1(14) . .
C25 Si1 C18 C17 -86.8(14) . .
C22A Si1 C18 C17 89.3(14) . .
C63 S3 C55 C56 -179.22(19) . .
C63 S3 C55 C60 1.8(2) . .
C60 C55 C56 C57 -2.3(4) . .
S3 C55 C56 C57 178.6(2) . .
C55 C56 C57 C58 -0.6(4) . .
C56 C57 C58 C59 2.6(4) . .
C56 C57 C58 C67 -175.1(2) . .
C57 C58 C59 C60 -1.8(4) . .
C67 C58 C59 C60 176.0(2) . .
C56 C55 C60 C59 3.1(3) . .
S3 C55 C60 C59 -177.94(19) . .
C56 C55 C60 C61 -175.1(2) . .
S3 C55 C60 C61 3.8(3) . .
C58 C59 C60 C55 -1.1(4) . .
C58 C59 C60 C61 177.2(2) . .
C55 C60 C61 C62 -7.5(4) . .
C59 C60 C61 C62 174.3(2) . .
C55 C60 C61 C71 165.8(2) . .
C59 C60 C61 C71 -12.4(4) . .
C71 C61 C62 C63 -168.9(2) . .
C60 C61 C62 C63 4.6(4) . .
C71 C61 C62 S4 8.9(3) . .
C60 C61 C62 S4 -177.63(18) . .
C66 S4 C62 C61 -177.6(2) 3_676 .
C66 S4 C62 C63 0.50(18) 3_676 .
C61 C62 C63 C64 177.6(2) . .
S4 C62 C63 C64 -0.4(3) . .
C61 C62 C63 S3 1.9(3) . .
S4 C62 C63 S3 -176.07(13) . .
C55 S3 C63 C64 -179.8(2) . .
C55 S3 C63 C62 -4.5(2) . .
C62 C63 C64 C65 -179.4(2) . .
S3 C63 C64 C65 -3.8(4) . .
C62 C63 C64 C66 0.0(3) . 3_676
S3 C63 C64 C66 175.67(17) . 3_676
C63 C64 C65 C66 179.0(2) . .
C66 C64 C65 C66 -0.4(4) 3_676 .
C64 C65 C66 C64 0.4(4) . 3_676
C64 C65 C66 S4 179.76(17) . 3_676
C59 C58 C67 C70 51.5(4) . .
C57 C58 C67 C70 -130.8(4) . .
C59 C58 C67 C68A -105.2(5) . .
C57 C58 C67 C68A 72.4(5) . .
C59 C58 C67 C69A 132.4(5) . .
C57 C58 C67 C69A -50.0(5) . .
C59 C58 C67 C68 -71.3(4) . .
C57 C58 C67 C68 106.3(4) . .
C59 C58 C67 C69 172.8(4) . .
C57 C58 C67 C69 -9.6(4) . .
C59 C58 C67 C70A 13.0(5) . .
C57 C58 C67 C70A -169.4(4) . .
C18 Si1 C19 C20 -37.2(6) . .
C22 Si1 C19 C20 -166.9(5) . .
C25 Si1 C19 C20 76.9(6) . .
C18 Si1 C19 C21 83.4(5) . .
C22 Si1 C19 C21 -46.4(5) . .
C25 Si1 C19 C21 -162.5(4) . .
C19 Si1 C22 C23 -55.9(6) . .
C18 Si1 C22 C23 173.8(4) . .
C25 Si1 C22 C23 63.8(5) . .
C19 Si1 C22 C24 175.0(5) . .
C18 Si1 C22 C24 44.7(5) . .
C25 Si1 C22 C24 -65.3(5) . .
C25A Si1 C19A C21A -172.8(5) . .
C18 Si1 C19A C21A 56.3(6) . .
C22A Si1 C19A C21A -46.5(6) . .
C25A Si1 C19A C20A 44.1(5) . .
C18 Si1 C19A C20A -86.8(4) . .
C22A Si1 C19A C20A 170.4(4) . .
C19A Si1 C25A C26A 35.9(6) . .
C18 Si1 C25A C26A 163.6(4) . .
C22A Si1 C25A C26A -89.0(5) . .
C19A Si1 C25A C27A -86.1(5) . .
C18 Si1 C25A C27A 41.6(5) . .
C22A Si1 C25A C27A 149.0(4) . .
C71 C72 Si2 C76 122.3(13) . .
C71 C72 Si2 C79 -117.4(13) . .
C71 C72 Si2 C73 2.3(13) . .
C72 Si2 C76 C77 -57.3(6) . .
C79 Si2 C76 C77 -171.1(5) . .
C73 Si2 C76 C77 64.1(6) . .
C72 Si2 C76 C78 175.4(5) . .
C79 Si2 C76 C78 61.6(6) . .
C73 Si2 C76 C78 -63.2(6) . .
C72 Si2 C79 C81 -69.7(5) . .
C76 Si2 C79 C81 47.9(6) . .
C73 Si2 C79 C81 171.0(5) . .
C72 Si2 C79 C80 54.9(5) . .
C76 Si2 C79 C80 172.5(5) . .
C73 Si2 C79 C80 -64.3(6) . .
C76A Si2A C73A C74A -52.8(5) . .
C79A Si2A C73A C74A 176.8(4) . .
C72 Si2A C73A C74A 61.9(5) . .
C76A Si2A C73A C75A -176.2(5) . .
C79A Si2A C73A C75A 53.4(6) . .
C72 Si2A C73A C75A -61.5(5) . .
C73A Si2A C76A C77A 163.3(5) . .
C79A Si2A C76A C77A -71.0(6) . .
C72 Si2A C76A C77A 52.9(5) . .
C73A Si2A C76A C78A -68.8(6) . .
C79A Si2A C76A C78A 56.9(6) . .
C72 Si2A C76A C78A -179.2(4) . .
