#------------------------------------------------------------------------------
#$Date: 2020-06-23 04:15:23 +0300 (Tue, 23 Jun 2020) $
#$Revision: 253343 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/83/1558391.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_1558391
loop_
_publ_author_name
'Pace, Natalie'
'Rugg, Brandon K.'
'Chang, Christopher H.'
'Reid, Obadiah'
'Thorley, Karl J.'
'Parkin, Sean R.'
'Anthony, John E.'
'Johnson, Justin C.'
_publ_section_title
;
 Conversion between Triplet Pair States is Controlled by Molecular
 Coupling in Pentadithiophene Thin Films
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC02497J
_journal_year                    2020
_chemical_formula_moiety         'C66 H94 S2 Si4'
_chemical_formula_sum            'C66 H94 S2 Si4'
_chemical_formula_weight         1063.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-05-02 deposited with the CCDC.	2020-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.6843(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   44.360(2)
_cell_length_b                   8.4599(5)
_cell_length_c                   17.8448(8)
_cell_measurement_reflns_used    4040
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      24.51
_cell_measurement_theta_min      2.45
_cell_volume                     6533.4(6)
_computing_cell_refinement       'APEX3 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_data_reduction        'APEX3 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELX (Sheldrick, 2008) and CIFFIX (Parkin, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Venture dual source'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0952
_diffrn_reflns_av_unetI/netI     0.0824
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            78828
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.546
_diffrn_reflns_theta_min         2.662
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_description       flake
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         7482
_refine_ls_number_restraints     176
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0617P)²+1.0693P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1518
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4336
_reflns_number_total             7482
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02497j2.cif
_cod_data_source_block           m19012
_cod_original_cell_volume        6533.3(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1558391
_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   0.974
_shelx_estimated_absorpt_t_max   0.996
_exptl_absorpt_special_details
; 
In addition to absorption, multi-scan techniques also correct other slowly 
varying changes in scale factor over reciprocal space, such as those caused 
by X-ray beam inhomogeneity, goniometer imperfection, crystal decomposition, 
crystal longer than the X-ray beam cross section, absorption by the crystal 
mount etc.  These account, by and large, for much of the difference between 
estimated values of Tmin and Tmax and the _exptl_absorpt_correction_ values. 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.67852(2) 0.24197(9) 0.31635(4) 0.0373(2) Uani 1 1 d D . . . .
Si2 Si 0.55481(2) 1.26967(10) 0.61094(4) 0.0432(2) Uani 1 1 d . . . . .
C1 C 0.73240(5) 0.6269(3) 0.45712(12) 0.0281(5) Uani 1 1 d . . . . .
C2 C 0.71740(4) 0.7428(3) 0.49279(12) 0.0270(5) Uani 1 1 d . . . . .
C3 C 0.68511(5) 0.7392(3) 0.48695(12) 0.0297(5) Uani 1 1 d . . . . .
H3 H 0.673394 0.655648 0.459167 0.036 Uiso 1 1 calc R U . . .
C4 C 0.67004(5) 0.8533(3) 0.52036(12) 0.0292(5) Uani 1 1 d . . . . .
C5 C 0.63739(5) 0.8471(3) 0.51511(13) 0.0350(6) Uani 1 1 d . . . . .
H5 H 0.625463 0.762496 0.488944 0.042 Uiso 1 1 calc R U . A 1
C6 C 0.62342(5) 0.9660(3) 0.54862(13) 0.0350(5) Uani 0.763(2) 1 d D U P B 1
S7 S 0.58357(2) 0.97549(12) 0.54528(6) 0.0359(3) Uani 0.763(2) 1 d D U P B 1
C8 C 0.58937(8) 1.1554(11) 0.5976(8) 0.0338(7) Uani 0.763(2) 1 d D U P B 1
C9 C 0.61886(11) 1.1945(6) 0.6123(3) 0.0416(10) Uani 0.763(2) 1 d D U P B 1
H9 H 0.625517 1.289611 0.639164 0.050 Uiso 0.763(2) 1 calc R U P B 1
C10 C 0.64100(5) 1.0938(3) 0.58790(13) 0.0354(5) Uani 0.763(2) 1 d D U P B 1
C6' C 0.62342(5) 0.9660(3) 0.54862(13) 0.0350(5) Uani 0.237(2) 1 d D U P B 2
C7' C 0.59280(15) 1.0100(12) 0.5581(8) 0.0355(14) Uani 0.237(2) 1 d D U P B 2
H7' H 0.575957 0.941412 0.538447 0.043 Uiso 0.237(2) 1 calc R U P B 2
C8' C 0.5874(2) 1.141(3) 0.593(3) 0.0362(14) Uani 0.237(2) 1 d D U P B 2
S9' S 0.62254(8) 1.2444(5) 0.6304(3) 0.0389(9) Uani 0.237(2) 1 d D U P B 2
C10' C 0.64100(5) 1.0938(3) 0.58790(13) 0.0354(5) Uani 0.237(2) 1 d D U P B 2
C11 C 0.67210(5) 1.1025(3) 0.59379(13) 0.0333(6) Uani 1 1 d . . . . .
H11 H 0.683438 1.189291 0.619592 0.040 Uiso 1 1 calc R U . B 1
C12 C 0.68764(5) 0.9823(3) 0.56152(12) 0.0296(5) Uani 1 1 d . . . . .
C13 C 0.71960(5) 0.9856(3) 0.56817(12) 0.0284(5) Uani 1 1 d . . . . .
H13 H 0.731204 1.069822 0.595650 0.034 Uiso 1 1 calc R U . . .
C14 C 0.73513(5) 0.8687(3) 0.53567(12) 0.0282(5) Uani 1 1 d . . . . .
C15 C 0.71467(5) 0.5038(3) 0.41355(13) 0.0313(6) Uani 1 1 d . . . . .
C16 C 0.69951(5) 0.4004(3) 0.37612(14) 0.0351(6) Uani 1 1 d . . . . .
C17 C 0.68009(6) 0.2885(3) 0.21430(14) 0.0423(7) Uani 1 1 d D . . . .
H17 H 0.671432 0.195685 0.181914 0.051 Uiso 1 1 calc R U . . .
C18 C 0.71302(6) 0.3145(4) 0.20469(14) 0.0530(8) Uani 1 1 d . . . . .
H18A H 0.712732 0.337095 0.150673 0.079 Uiso 1 1 calc R U . . .
H18B H 0.725290 0.219122 0.220671 0.079 Uiso 1 1 calc R U . . .
H18C H 0.722205 0.403962 0.236528 0.079 Uiso 1 1 calc R U . . .
C19 C 0.66072(8) 0.4336(4) 0.18294(18) 0.0733(10) Uani 1 1 d . . . . .
H19A H 0.662700 0.454447 0.130207 0.110 Uiso 1 1 calc R U . . .
H19B H 0.668090 0.525542 0.215221 0.110 Uiso 1 1 calc R U . . .
H19C H 0.638995 0.413771 0.183340 0.110 Uiso 1 1 calc R U . . .
C20 C 0.70128(10) 0.0597(5) 0.3511(3) 0.0495(13) Uani 0.722(4) 1 d D . P C 1
H20 H 0.693587 0.021587 0.396544 0.059 Uiso 0.722(4) 1 calc R U P C 1
C21 C 0.73659(10) 0.0872(5) 0.3798(2) 0.0561(12) Uani 0.722(4) 1 d D . P C 1
H21A H 0.745292 0.125489 0.337230 0.084 Uiso 0.722(4) 1 calc R U P C 1
H21B H 0.746604 -0.012450 0.399233 0.084 Uiso 0.722(4) 1 calc R U P C 1
H21C H 0.740136 0.165912 0.421128 0.084 Uiso 0.722(4) 1 calc R U P C 1
C22 C 0.69632(14) -0.0778(5) 0.2929(2) 0.0718(15) Uani 0.722(4) 1 d D . P C 1
H22A H 0.674267 -0.103562 0.278327 0.108 Uiso 0.722(4) 1 calc R U P C 1
H22B H 0.707870 -0.170649 0.316405 0.108 Uiso 0.722(4) 1 calc R U P C 1
H22C H 0.703671 -0.046627 0.247166 0.108 Uiso 0.722(4) 1 calc R U P C 1
C20' C 0.6909(3) 0.0375(9) 0.3509(9) 0.0495(13) Uani 0.278(4) 1 d D . P C 2
H20' H 0.691391 0.030347 0.407137 0.059 Uiso 0.278(4) 1 calc R U P C 2
C21' C 0.7236(2) 0.0154(15) 0.3386(7) 0.0561(12) Uani 0.278(4) 1 d D . P C 2
H21D H 0.732561 -0.081425 0.364397 0.084 Uiso 0.278(4) 1 calc R U P C 2
H21E H 0.736372 0.106227 0.359931 0.084 Uiso 0.278(4) 1 calc R U P C 2
H21F H 0.722954 0.007276 0.283446 0.084 Uiso 0.278(4) 1 calc R U P C 2
C22' C 0.6697(3) -0.0941(14) 0.3084(6) 0.0718(15) Uani 0.278(4) 1 d D . P C 2
H22D H 0.665709 -0.075182 0.252879 0.108 Uiso 0.278(4) 1 calc R U P C 2
H22E H 0.650047 -0.093644 0.325097 0.108 Uiso 0.278(4) 1 calc R U P C 2
H22F H 0.679765 -0.196953 0.320116 0.108 Uiso 0.278(4) 1 calc R U P C 2
C23 C 0.63623(7) 0.2675(5) 0.3211(2) 0.0388(9) Uani 0.741(4) 1 d D . P C 1
H23 H 0.630173 0.377802 0.303992 0.047 Uiso 0.741(4) 1 calc R U P C 1
C24 C 0.61406(12) 0.1560(9) 0.2680(3) 0.101(3) Uani 0.741(4) 1 d D . P C 1
H24A H 0.616143 0.171164 0.214916 0.152 Uiso 0.741(4) 1 calc R U P C 1
H24B H 0.592774 0.179305 0.271556 0.152 Uiso 0.741(4) 1 calc R U P C 1
H24C H 0.619059 0.046344 0.283522 0.152 Uiso 0.741(4) 1 calc R U P C 1
C25 C 0.63242(9) 0.2524(6) 0.4040(2) 0.0553(12) Uani 0.741(4) 1 d D . P C 1
H25A H 0.610769 0.270882 0.405653 0.083 Uiso 0.741(4) 1 calc R U P C 1
H25B H 0.645524 0.330721 0.436175 0.083 Uiso 0.741(4) 1 calc R U P C 1
H25C H 0.638526 0.145992 0.423144 0.083 Uiso 0.741(4) 1 calc R U P C 1
C23' C 0.64483(17) 0.1850(11) 0.3599(5) 0.0388(9) Uani 0.259(4) 1 d D . P C 2
H23' H 0.653353 0.134850 0.410912 0.047 Uiso 0.259(4) 1 calc R U P C 2
C24' C 0.6263(3) 0.3314(14) 0.3736(8) 0.0553(12) Uani 0.259(4) 1 d D . P C 2
H24D H 0.618103 0.384183 0.324470 0.083 Uiso 0.259(4) 1 calc R U P C 2
H24E H 0.639891 0.404338 0.408191 0.083 Uiso 0.259(4) 1 calc R U P C 2
H24F H 0.609232 0.299172 0.396799 0.083 Uiso 0.259(4) 1 calc R U P C 2
C25' C 0.6239(4) 0.065(2) 0.3103(9) 0.101(3) Uani 0.259(4) 1 d D . P C 2
H25D H 0.613326 0.115322 0.262212 0.152 Uiso 0.259(4) 1 calc R U P C 2
H25E H 0.608560 0.026187 0.337862 0.152 Uiso 0.259(4) 1 calc R U P C 2
H25F H 0.636350 -0.023757 0.298809 0.152 Uiso 0.259(4) 1 calc R U P C 2
C26 C 0.54403(6) 1.4068(4) 0.52502(17) 0.0543(8) Uani 1 1 d . . . . .
H26 H 0.526245 1.472690 0.532796 0.065 Uiso 1 1 calc R U . . .
C27 C 0.57053(7) 1.5211(4) 0.5196(2) 0.0649(9) Uani 1 1 d . . . . .
H27A H 0.589054 1.460209 0.516908 0.097 Uiso 1 1 calc R U . . .
H27B H 0.574934 1.589184 0.565159 0.097 Uiso 1 1 calc R U . . .
H27C H 0.564446 1.586402 0.473446 0.097 Uiso 1 1 calc R U . . .
C28 C 0.53315(7) 1.3159(4) 0.45017(17) 0.0663(10) Uani 1 1 d . . . . .
H28A H 0.527942 1.390590 0.407300 0.100 Uiso 1 1 calc R U . . .
H28B H 0.514843 1.253298 0.453037 0.100 Uiso 1 1 calc R U . . .
H28C H 0.549661 1.245321 0.442074 0.100 Uiso 1 1 calc R U . . .
C29 C 0.52262(5) 1.1244(4) 0.61093(16) 0.0505(8) Uani 1 1 d . . . . .
H29 H 0.520689 1.060654 0.562909 0.061 Uiso 1 1 calc R U . . .
C30 C 0.49084(6) 1.2031(4) 0.60555(19) 0.0704(10) Uani 1 1 d . . . . .
H30A H 0.486636 1.276143 0.561878 0.106 Uiso 1 1 calc R U . . .
H30B H 0.490931 1.261479 0.653024 0.106 Uiso 1 1 calc R U . . .
H30C H 0.474756 1.121573 0.598320 0.106 Uiso 1 1 calc R U . . .
C31 C 0.52957(6) 1.0041(4) 0.67809(18) 0.0616(9) Uani 1 1 d . . . . .
H31A H 0.513253 0.923885 0.670588 0.092 Uiso 1 1 calc R U . . .
H31B H 0.530345 1.059506 0.726719 0.092 Uiso 1 1 calc R U . . .
H31C H 0.549509 0.953053 0.679424 0.092 Uiso 1 1 calc R U . . .
C32 C 0.56775(6) 1.3948(4) 0.70007(16) 0.0518(8) Uani 1 1 d . . . . .
H32 H 0.585518 1.459012 0.690886 0.062 Uiso 1 1 calc R U . . .
C33 C 0.54340(8) 1.5146(4) 0.7128(2) 0.0788(11) Uani 1 1 d . . . . .
H33A H 0.537686 1.583269 0.667686 0.118 Uiso 1 1 calc R U . . .
H33B H 0.551912 1.578938 0.758204 0.118 Uiso 1 1 calc R U . . .
H33C H 0.525051 1.458197 0.720687 0.118 Uiso 1 1 calc R U . . .
C34 C 0.58029(8) 1.3015(4) 0.77403(18) 0.0728(10) Uani 1 1 d . . . . .
H34A H 0.595669 1.224847 0.765020 0.109 Uiso 1 1 calc R U . . .
H34B H 0.563263 1.245581 0.789398 0.109 Uiso 1 1 calc R U . . .
H34C H 0.589937 1.374538 0.814931 0.109 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 0.0033 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'
S S 0.1246 0.1234 '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'
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
C16 Si1 C20 103.97(17) . . ?
C16 Si1 C20' 114.0(4) . . ?
C16 Si1 C17 106.77(12) . . ?
C20 Si1 C17 111.17(18) . . ?
C20' Si1 C17 116.2(5) . . ?
C16 Si1 C23' 107.0(3) . . ?
C20' Si1 C23' 80.3(5) . . ?
C17 Si1 C23' 130.7(3) . . ?
C16 Si1 C23 105.66(13) . . ?
C20 Si1 C23 122.83(19) . . ?
C17 Si1 C23 105.37(14) . . ?
C8 Si2 C29 107.8(3) . . ?
C8 Si2 C32 106.8(3) . . ?
C29 Si2 C32 117.08(13) . . ?
C29 Si2 C8' 103.5(7) . . ?
C32 Si2 C8' 111.2(8) . . ?
C8 Si2 C26 106.3(5) . . ?
C29 Si2 C26 110.01(13) . . ?
C32 Si2 C26 108.26(14) . . ?
C8' Si2 C26 106.2(16) . . ?
C2 C1 C14 120.7(2) . 7_666 ?
C2 C1 C15 119.60(19) . . ?
C14 C1 C15 119.7(2) 7_666 . ?
C1 C2 C3 121.4(2) . . ?
C1 C2 C14 119.77(18) . . ?
C3 C2 C14 118.8(2) . . ?
C4 C3 C2 122.1(2) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 121.6(2) . . ?
C3 C4 C12 119.25(19) . . ?
C5 C4 C12 119.1(2) . . ?
C6' C5 C4 119.2(2) . . ?
C6 C5 C4 119.2(2) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C5 C6 C10 121.03(18) . . ?
C5 C6 S7 124.15(19) . . ?
C10 C6 S7 114.81(15) . . ?
C6 S7 C8 89.61(13) . . ?
C9 C8 S7 110.0(3) . . ?
C9 C8 Si2 130.6(4) . . ?
S7 C8 Si2 118.8(2) . . ?
C8 C9 C10 120.4(4) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C6 120.9(2) . . ?
C11 C10 C9 133.8(3) . . ?
C6 C10 C9 105.2(2) . . ?
C5 C6' C10' 121.03(18) . . ?
C5 C6' C7' 139.0(4) . . ?
C10' C6' C7' 99.9(3) . . ?
C8' C7' C6' 122.7(6) . . ?
C8' C7' H7' 118.7 . . ?
C6' C7' H7' 118.7 . . ?
C7' C8' S9' 110.8(5) . . ?
C7' C8' Si2 141.8(8) . . ?
S9' C8' Si2 107.1(5) . . ?
C10' S9' C8' 86.3(2) . . ?
C11 C10' C6' 120.9(2) . . ?
C11 C10' S9' 118.9(2) . . ?
C6' C10' S9' 120.11(18) . . ?
C10' C11 C12 120.3(2) . . ?
C10 C11 C12 120.3(2) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 121.7(2) . . ?
C13 C12 C4 118.9(2) . . ?
C11 C12 C4 119.42(19) . . ?
C12 C13 C14 122.2(2) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
C13 C14 C1 121.7(2) . 7_666 ?
C13 C14 C2 118.75(19) . . ?
C1 C14 C2 119.5(2) 7_666 . ?
C16 C15 C1 179.4(3) . . ?
C15 C16 Si1 176.4(2) . . ?
C18 C17 C19 108.5(3) . . ?
C18 C17 Si1 112.32(16) . . ?
C19 C17 Si1 112.6(2) . . ?
C18 C17 H17 107.7 . . ?
C19 C17 H17 107.7 . . ?
Si1 C17 H17 107.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C21 108.6(4) . . ?
C22 C20 Si1 114.3(4) . . ?
C21 C20 Si1 114.6(3) . . ?
C22 C20 H20 106.2 . . ?
C21 C20 H20 106.2 . . ?
Si1 C20 H20 106.2 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21' C20' C22' 109.7(10) . . ?
C21' C20' Si1 106.5(8) . . ?
C22' C20' Si1 113.5(8) . . ?
C21' C20' H20' 109.0 . . ?
C22' C20' H20' 109.0 . . ?
Si1 C20' H20' 109.0 . . ?
C20' C21' H21D 109.5 . . ?
C20' C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
C20' C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
C20' C22' H22D 109.5 . . ?
C20' C22' H22E 109.5 . . ?
H22D C22' H22E 109.5 . . ?
C20' C22' H22F 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
C25 C23 C24 110.8(3) . . ?
C25 C23 Si1 110.6(2) . . ?
C24 C23 Si1 114.0(3) . . ?
C25 C23 H23 107.0 . . ?
C24 C23 H23 107.0 . . ?
Si1 C23 H23 107.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C25' C23' C24' 110.6(9) . . ?
C25' C23' Si1 111.5(8) . . ?
C24' C23' Si1 111.0(7) . . ?
C25' C23' H23' 107.9 . . ?
C24' C23' H23' 107.9 . . ?
Si1 C23' H23' 107.9 . . ?
C23' C24' H24D 109.5 . . ?
C23' C24' H24E 109.5 . . ?
H24D C24' H24E 109.5 . . ?
C23' C24' H24F 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
C23' C25' H25D 109.5 . . ?
C23' C25' H25E 109.5 . . ?
H25D C25' H25E 109.5 . . ?
C23' C25' H25F 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
C28 C26 C27 111.2(3) . . ?
C28 C26 Si2 112.0(2) . . ?
C27 C26 Si2 111.92(19) . . ?
C28 C26 H26 107.2 . . ?
C27 C26 H26 107.2 . . ?
Si2 C26 H26 107.2 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C31 110.8(2) . . ?
C30 C29 Si2 113.6(2) . . ?
C31 C29 Si2 113.95(18) . . ?
C30 C29 H29 105.9 . . ?
C31 C29 H29 105.9 . . ?
Si2 C29 H29 105.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C34 C32 C33 110.3(3) . . ?
C34 C32 Si2 114.9(2) . . ?
C33 C32 Si2 113.6(2) . . ?
C34 C32 H32 105.7 . . ?
C33 C32 H32 105.7 . . ?
Si2 C32 H32 105.7 . . ?
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 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 . . ?
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
Si1 C16 1.834(3) . ?
Si1 C20 1.872(4) . ?
Si1 C20' 1.878(7) . ?
Si1 C17 1.879(3) . ?
Si1 C23' 1.893(6) . ?
Si1 C23 1.909(3) . ?
Si2 C8 1.871(3) . ?
Si2 C29 1.884(3) . ?
Si2 C32 1.892(3) . ?
Si2 C8' 1.892(8) . ?
Si2 C26 1.898(3) . ?
C1 C2 1.413(3) . ?
C1 C14 1.418(3) 7_666 ?
C1 C15 1.428(3) . ?
C2 C3 1.414(3) . ?
C2 C14 1.440(3) . ?
C3 C4 1.382(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.432(3) . ?
C4 C12 1.445(3) . ?
C5 C6' 1.384(3) . ?
C5 C6 1.384(3) . ?
C5 H5 0.9500 . ?
C6 C10 1.425(3) . ?
C6 S7 1.758(2) . ?
S7 C8 1.775(5) . ?
C8 C9 1.319(6) . ?
C9 C10 1.438(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.362(3) . ?
C6' C10' 1.425(3) . ?
C6' C7' 1.454(6) . ?
C7' C8' 1.321(7) . ?
C7' H7' 0.9500 . ?
C8' S9' 1.781(7) . ?
S9' C10' 1.772(4) . ?
C10' C11 1.362(3) . ?
C11 C12 1.419(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.397(3) . ?
C13 C14 1.401(3) . ?
C13 H13 0.9500 . ?
C15 C16 1.211(3) . ?
C17 C18 1.523(3) . ?
C17 C19 1.533(4) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.542(6) . ?
C20 C21 1.555(6) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C20' C21' 1.527(10) . ?
C20' C22' 1.546(9) . ?
C20' H20' 1.0000 . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9800 . ?
C21' H21F 0.9800 . ?
C22' H22D 0.9800 . ?
C22' H22E 0.9800 . ?
C22' H22F 0.9800 . ?
C23 C25 1.531(5) . ?
C23 C24 1.531(5) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C23' C25' 1.522(9) . ?
C23' C24' 1.534(10) . ?
C23' H23' 1.0000 . ?
C24' H24D 0.9800 . ?
C24' H24E 0.9800 . ?
C24' H24F 0.9800 . ?
C25' H25D 0.9800 . ?
C25' H25E 0.9800 . ?
C25' H25F 0.9800 . ?
C26 C28 1.525(4) . ?
C26 C27 1.541(4) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.543(3) . ?
C29 C31 1.550(4) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C34 1.533(4) . ?
C32 C33 1.535(4) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 C1 C2 C3 -179.3(2) 7_666 . . . ?
C15 C1 C2 C3 0.6(3) . . . . ?
C14 C1 C2 C14 1.2(4) 7_666 . . . ?
C15 C1 C2 C14 -178.9(2) . . . . ?
C1 C2 C3 C4 -178.8(2) . . . . ?
C14 C2 C3 C4 0.7(3) . . . . ?
C2 C3 C4 C5 -179.0(2) . . . . ?
C2 C3 C4 C12 1.1(3) . . . . ?
C3 C4 C5 C6' -179.0(2) . . . . ?
C12 C4 C5 C6' 0.9(3) . . . . ?
C3 C4 C5 C6 -179.0(2) . . . . ?
C12 C4 C5 C6 0.9(3) . . . . ?
C4 C5 C6 C10 0.1(4) . . . . ?
C4 C5 C6 S7 178.84(18) . . . . ?
C5 C6 S7 C8 -178.8(5) . . . . ?
C10 C6 S7 C8 0.0(5) . . . . ?
C6 S7 C8 C9 0.7(10) . . . . ?
C6 S7 C8 Si2 172.5(8) . . . . ?
C29 Si2 C8 C9 -161.0(13) . . . . ?
C32 Si2 C8 C9 -34.4(15) . . . . ?
C26 Si2 C8 C9 81.1(14) . . . . ?
C29 Si2 C8 S7 29.2(10) . . . . ?
C32 Si2 C8 S7 155.8(7) . . . . ?
C26 Si2 C8 S7 -88.7(8) . . . . ?
S7 C8 C9 C10 -1.3(14) . . . . ?
Si2 C8 C9 C10 -171.9(8) . . . . ?
C5 C6 C10 C11 -0.2(4) . . . . ?
S7 C6 C10 C11 -179.02(19) . . . . ?
C5 C6 C10 C9 178.2(3) . . . . ?
S7 C6 C10 C9 -0.6(3) . . . . ?
C8 C9 C10 C11 179.4(9) . . . . ?
C8 C9 C10 C6 1.3(10) . . . . ?
C4 C5 C6' C10' 0.1(4) . . . . ?
C4 C5 C6' C7' 179.8(9) . . . . ?
C5 C6' C7' C8' -177(3) . . . . ?
C10' C6' C7' C8' 2(3) . . . . ?
C6' C7' C8' S9' -4(5) . . . . ?
C6' C7' C8' Si2 169(4) . . . . ?
C29 Si2 C8' C7' 30(6) . . . . ?
C32 Si2 C8' C7' 157(5) . . . . ?
C26 Si2 C8' C7' -86(6) . . . . ?
C29 Si2 C8' S9' -156(2) . . . . ?
C32 Si2 C8' S9' -30(3) . . . . ?
C26 Si2 C8' S9' 88(2) . . . . ?
C7' C8' S9' C10' 3(3) . . . . ?
Si2 C8' S9' C10' -173(2) . . . . ?
C5 C6' C10' C11 -0.2(4) . . . . ?
C7' C6' C10' C11 -180.0(6) . . . . ?
C5 C6' C10' S9' -180.0(3) . . . . ?
C7' C6' C10' S9' 0.3(7) . . . . ?
C8' S9' C10' C11 178.4(17) . . . . ?
C8' S9' C10' C6' -1.8(18) . . . . ?
C6' C10' C11 C12 -0.8(4) . . . . ?
S9' C10' C11 C12 178.9(2) . . . . ?
C6 C10 C11 C12 -0.8(4) . . . . ?
C9 C10 C11 C12 -178.7(4) . . . . ?
C10' C11 C12 C13 -178.4(2) . . . . ?
C10 C11 C12 C13 -178.4(2) . . . . ?
C10' C11 C12 C4 1.9(3) . . . . ?
C10 C11 C12 C4 1.9(3) . . . . ?
C3 C4 C12 C13 -1.8(3) . . . . ?
C5 C4 C12 C13 178.4(2) . . . . ?
C3 C4 C12 C11 178.0(2) . . . . ?
C5 C4 C12 C11 -1.9(3) . . . . ?
C11 C12 C13 C14 -179.1(2) . . . . ?
C4 C12 C13 C14 0.6(3) . . . . ?
C12 C13 C14 C1 -179.9(2) . . . 7_666 ?
C12 C13 C14 C2 1.2(3) . . . . ?
C1 C2 C14 C13 177.7(2) . . . . ?
C3 C2 C14 C13 -1.8(3) . . . . ?
C1 C2 C14 C1 -1.2(4) . . . 7_666 ?
C3 C2 C14 C1 179.3(2) . . . 7_666 ?
C16 Si1 C17 C18 53.5(2) . . . . ?
C20 Si1 C17 C18 -59.2(3) . . . . ?
C20' Si1 C17 C18 -74.9(4) . . . . ?
C23' Si1 C17 C18 -175.0(4) . . . . ?
C23 Si1 C17 C18 165.6(2) . . . . ?
C16 Si1 C17 C19 -69.3(2) . . . . ?
C20 Si1 C17 C19 177.9(2) . . . . ?
C20' Si1 C17 C19 162.2(4) . . . . ?
C23' Si1 C17 C19 62.2(5) . . . . ?
C23 Si1 C17 C19 42.7(3) . . . . ?
C16 Si1 C20 C22 -158.4(3) . . . . ?
C17 Si1 C20 C22 -43.9(4) . . . . ?
C23 Si1 C20 C22 82.2(4) . . . . ?
C16 Si1 C20 C21 -32.1(4) . . . . ?
C17 Si1 C20 C21 82.5(4) . . . . ?
C23 Si1 C20 C21 -151.5(3) . . . . ?
C16 Si1 C20' C21' -68.6(9) . . . . ?
C17 Si1 C20' C21' 56.2(9) . . . . ?
C23' Si1 C20' C21' -173.0(9) . . . . ?
C16 Si1 C20' C22' 170.6(9) . . . . ?
C17 Si1 C20' C22' -64.6(11) . . . . ?
C23' Si1 C20' C22' 66.2(10) . . . . ?
C16 Si1 C23' C25' 174.4(9) . . . . ?
C20' Si1 C23' C25' -73.3(10) . . . . ?
C17 Si1 C23' C25' 43.(1) . . . . ?
C16 Si1 C23' C24' 50.6(8) . . . . ?
C20' Si1 C23' C24' 163.0(9) . . . . ?
C17 Si1 C23' C24' -80.8(8) . . . . ?
C8 Si2 C26 C28 65.7(2) . . . . ?
C29 Si2 C26 C28 -50.7(2) . . . . ?
C32 Si2 C26 C28 -179.82(18) . . . . ?
C8' Si2 C26 C28 60.7(3) . . . . ?
C8 Si2 C26 C27 -59.9(3) . . . . ?
C29 Si2 C26 C27 -176.3(2) . . . . ?
C32 Si2 C26 C27 54.6(2) . . . . ?
C8' Si2 C26 C27 -64.9(4) . . . . ?
C8 Si2 C29 C30 -168.7(5) . . . . ?
C32 Si2 C29 C30 70.9(2) . . . . ?
C8' Si2 C29 C30 -166.4(15) . . . . ?
C26 Si2 C29 C30 -53.2(2) . . . . ?
C8 Si2 C29 C31 63.1(5) . . . . ?
C32 Si2 C29 C31 -57.3(3) . . . . ?
C8' Si2 C29 C31 65.4(15) . . . . ?
C26 Si2 C29 C31 178.6(2) . . . . ?
C8 Si2 C32 C34 -60.2(5) . . . . ?
C29 Si2 C32 C34 60.6(2) . . . . ?
C8' Si2 C32 C34 -58.0(15) . . . . ?
C26 Si2 C32 C34 -174.4(2) . . . . ?
C8 Si2 C32 C33 171.5(5) . . . . ?
C29 Si2 C32 C33 -67.7(3) . . . . ?
C8' Si2 C32 C33 173.6(15) . . . . ?
C26 Si2 C32 C33 57.3(3) . . . . ?
