data_a 
_audit_creation_date               2019-12-25 
_audit_creation_method 
; 
Olex2 1.2 
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) 
; 
_shelx_SHELXL_version_number       '2018/3' 
_audit_contact_author_address      ? 
_audit_contact_author_email        ? 
_audit_contact_author_name         '' 
_audit_contact_author_phone        ? 
_publ_contact_author_id_orcid      ? 
_publ_section_references 
; 
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. 
 (2009), J. Appl. Cryst. 42, 339-341. 
  
Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8. 
  
Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. 
; 
_chemical_name_common              ? 
_chemical_name_systematic          ? 
_chemical_formula_moiety           'C32 H26 S6 Si2' 
_chemical_formula_sum              'C32 H26 S6 Si2' 
_chemical_formula_weight           659.07 
_chemical_melting_point            ? 
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' 
  
_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. 
; 
_space_group_crystal_system        'triclinic' 
_space_group_IT_number             2 
_space_group_name_H-M_alt          'P -1' 
_space_group_name_Hall             '-P 1' 
loop_ 
  _space_group_symop_operation_xyz 
 'x, y, z' 
 '-x, -y, -z' 
  
_cell_length_a                     11.1290(7) 
_cell_length_b                     12.1240(7) 
_cell_length_c                     13.7363(9) 
_cell_angle_alpha                  108.362(2) 
_cell_angle_beta                   111.318(2) 
_cell_angle_gamma                  100.961(2) 
_cell_volume                       1538.32(17) 
_cell_formula_units_Z              2 
_cell_measurement_reflns_used      2021 
_cell_measurement_temperature      150(2) 
_cell_measurement_theta_max        27.802 
_cell_measurement_theta_min        2.284 
_shelx_estimated_absorpt_T_max     0.958 
_shelx_estimated_absorpt_T_min     0.928 
_exptl_absorpt_coefficient_mu      0.546 
_exptl_absorpt_correction_T_max    0.7457 
_exptl_absorpt_correction_T_min    0.6783 
_exptl_absorpt_correction_type     multi-scan 
_exptl_absorpt_process_details 
 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0929 before and 0.0777 after correction. The 
_exptl_absorpt_special_details     ? 
_exptl_crystal_colour              colourless 
_exptl_crystal_colour_primary      colourless 
_exptl_crystal_density_diffrn      1.423 
_exptl_crystal_density_meas        ? 
_exptl_crystal_density_method      ? 
_exptl_crystal_description         block 
_exptl_crystal_F_000               684 
_exptl_crystal_size_max            0.14 
_exptl_crystal_size_mid            0.12 
_exptl_crystal_size_min            0.08 
_exptl_transmission_factor_max     ? 
_exptl_transmission_factor_min     ? 
_diffrn_reflns_av_R_equivalents    0.1014 
_diffrn_reflns_av_unetI/netI       0.1108 
_diffrn_reflns_Laue_measured_fraction_full  0.997 
_diffrn_reflns_Laue_measured_fraction_max  0.997 
_diffrn_reflns_limit_h_max         13 
_diffrn_reflns_limit_h_min         -13 
_diffrn_reflns_limit_k_max         13 
_diffrn_reflns_limit_k_min         -14 
_diffrn_reflns_limit_l_max         16 
_diffrn_reflns_limit_l_min         -16 
_diffrn_reflns_number              19274 
_diffrn_reflns_point_group_measured_fraction_full  0.997 
_diffrn_reflns_point_group_measured_fraction_max  0.997 
_diffrn_reflns_theta_full          25.242 
_diffrn_reflns_theta_max           25.499 
_diffrn_reflns_theta_min           2.284 
_diffrn_ambient_temperature        150.0 
_diffrn_detector_area_resol_mean   ? 
_diffrn_measured_fraction_theta_full  0.997 
_diffrn_measured_fraction_theta_max  0.997 
_diffrn_measurement_device_type    'Bruker P4' 
_diffrn_measurement_method         'ω scans' 
_diffrn_radiation_monochromator    'graphite' 
_diffrn_radiation_type             MoK\a 
_diffrn_radiation_wavelength       0.71073 
_diffrn_source                     ? 
_reflns_Friedel_coverage           0.000 
_reflns_Friedel_fraction_full      . 
_reflns_Friedel_fraction_max       . 
_reflns_number_gt                  3638 
_reflns_number_total               5716 
_reflns_special_details 
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
; 
_reflns_threshold_expression       'I > 2σ(I)' 
_computing_cell_refinement         'SAINT V8.38A (?, 2016)' 
_computing_data_collection         'Bruker XSCANS' 
_computing_data_reduction          'SAINT V8.38A (?, 2016)' 
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)' 
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)' 
_computing_structure_refinement    'ShelXL (Sheldrick, 2015)' 
_computing_structure_solution      'ShelXT (Sheldrick, 2015)' 
_refine_diff_density_max           0.476 
_refine_diff_density_min           -0.451 
_refine_diff_density_rms           0.095 
_refine_ls_extinction_coef         . 
_refine_ls_extinction_method       none 
_refine_ls_goodness_of_fit_ref     1.047 
_refine_ls_hydrogen_treatment      constr 
_refine_ls_matrix_type             full 
_refine_ls_number_parameters       367 
_refine_ls_number_reflns           5716 
_refine_ls_number_restraints       0 
_refine_ls_R_factor_all            0.1093 
_refine_ls_R_factor_gt             0.0562 
_refine_ls_restrained_S_all        1.047 
_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)+(0.0194P)²+1.1350P] where P=(Fo²+2Fc²)/3' 
_refine_ls_weighting_scheme        calc 
_refine_ls_wR_factor_gt            0.0872 
_refine_ls_wR_factor_ref           0.1101 
_refine_special_details            ? 
_olex2_refinement_description 
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
2.a Aromatic/amide H refined with riding coordinates: 
 C2(H2), C9(H9), C10(H10), C13(H13), C14(H14), C17(H17), C18(H18), C26(H26) 
2.b Idealised Me refined as rotating group: 
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B, 
 H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C) 
; 
_atom_sites_solution_hydrogens     geom 
_atom_sites_solution_primary       dual 
_atom_sites_solution_secondary     ? 
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 
 S1 S 0.97806(12) 0.43752(10) 0.29643(10) 0.0228(3) Uani 1 1 d . . . . . 
 S2 S 1.21508(12) 0.63537(11) 0.53772(10) 0.0245(3) Uani 1 1 d . . . . . 
 S3 S 1.27077(11) 0.90229(11) 0.71121(10) 0.0235(3) Uani 1 1 d . . . . . 
 S4 S 0.31640(12) 0.52642(10) 0.31390(10) 0.0225(3) Uani 1 1 d . . . . . 
 S5 S 0.10083(12) 0.62675(10) 0.18702(10) 0.0237(3) Uani 1 1 d . . . . . 
 S6 S 0.09885(12) 0.85433(11) 0.12601(10) 0.0247(3) Uani 1 1 d . . . . . 
 Si1 Si 0.68808(14) 0.38505(12) 0.09488(11) 0.0276(3) Uani 1 1 d . . . . . 
 Si2 Si 0.27033(13) 1.11558(11) 0.16525(11) 0.0224(3) Uani 1 1 d . . . . . 
 C1 C 0.8308(4) 0.4764(4) 0.2450(4) 0.0223(10) Uani 1 1 d . . . . . 
 C2 C 0.8418(4) 0.5843(4) 0.3249(4) 0.0197(10) Uani 1 1 d . . . . . 
 H2 H 0.771570 0.619888 0.312806 0.024 Uiso 1 1 calc R . . . . 
 C3 C 0.9684(4) 0.6388(4) 0.4283(3) 0.0176(10) Uani 1 1 d . . . . . 
 C4 C 1.0525(4) 0.5699(4) 0.4226(4) 0.0213(10) Uani 1 1 d . . . . . 
 C5 C 1.0360(4) 0.7508(4) 0.5348(4) 0.0180(10) Uani 1 1 d . . . . . 
 C6 C 1.1701(4) 0.7598(4) 0.5970(3) 0.0201(10) Uani 1 1 d . . . . . 
 C7 C 1.0106(4) 0.8623(4) 0.5845(3) 0.0175(10) Uani 1 1 d . . . . . 
 C8 C 1.1325(4) 0.9555(4) 0.6739(4) 0.0197(10) Uani 1 1 d . . . . . 
 C9 C 1.1432(5) 1.0794(4) 0.7197(4) 0.0218(10) Uani 1 1 d . . . . . 
 H9 H 1.226581 1.140484 0.781807 0.026 Uiso 1 1 calc R . . . . 
 C10 C 1.0304(4) 1.1107(4) 0.6730(4) 0.0223(10) Uani 1 1 d . . . . . 
 H10 H 1.039031 1.195586 0.696388 0.027 Uiso 1 1 calc R . . . . 
 C11 C 0.9009(4) 1.0181(4) 0.5900(3) 0.0179(10) Uani 1 1 d . . . . . 
 C12 C 0.8870(4) 0.8910(4) 0.5529(3) 0.0172(10) Uani 1 1 d . . . . . 
 C13 C 0.7822(4) 1.0503(4) 0.5455(3) 0.0178(10) Uani 1 1 d . . . . . 
 H13 H 0.791431 1.135212 0.568204 0.021 Uiso 1 1 calc R . . . . 
 C14 C 0.6564(4) 0.9628(4) 0.4715(3) 0.0185(10) Uani 1 1 d . . . . . 
 H14 H 0.581217 0.987338 0.438003 0.022 Uiso 1 1 calc R . . . . 
 C15 C 0.6349(4) 0.8344(4) 0.4430(3) 0.0169(10) Uani 1 1 d . . . . . 
 C16 C 0.7507(4) 0.7999(4) 0.4922(3) 0.0176(10) Uani 1 1 d . . . . . 
 C17 C 0.7286(4) 0.6815(4) 0.4929(4) 0.0192(10) Uani 1 1 d . . . . . 
 H17 H 0.805408 0.659860 0.528699 0.023 Uiso 1 1 calc R . . . . 
 C18 C 0.5987(4) 0.5970(4) 0.4429(3) 0.0193(10) Uani 1 1 d . . . . . 
 H18 H 0.585100 0.519763 0.448361 0.023 Uiso 1 1 calc R . . . . 
 C19 C 0.4868(4) 0.6264(4) 0.3840(3) 0.0175(10) Uani 1 1 d . . . . . 
 C20 C 0.5009(4) 0.7412(4) 0.3794(3) 0.0172(10) Uani 1 1 d . . . . . 
 C21 C 0.3693(4) 0.7463(4) 0.3109(3) 0.0172(10) Uani 1 1 d . . . . . 
 C22 C 0.2642(4) 0.6379(4) 0.2752(3) 0.0189(10) Uani 1 1 d . . . . . 
 C23 C 0.3135(4) 0.8231(4) 0.2571(3) 0.0185(10) Uani 1 1 d . . . . . 
 C24 C 0.1729(4) 0.7679(4) 0.1895(4) 0.0205(10) Uani 1 1 d . . . . . 
 C25 C 0.2578(4) 0.9703(4) 0.1874(3) 0.0203(10) Uani 1 1 d . . . . . 
 C26 C 0.3600(4) 0.9393(4) 0.2533(3) 0.0194(10) Uani 1 1 d . . . . . 
 H26 H 0.453871 0.990811 0.293167 0.023 Uiso 1 1 calc R . . . . 
 C27 C 0.7283(5) 0.4444(5) -0.0031(4) 0.0331(12) Uani 1 1 d . . . . . 
 H27A H 0.742784 0.533181 0.024660 0.050 Uiso 1 1 calc GR . . . . 
 H27B H 0.651502 0.400458 -0.080896 0.050 Uiso 1 1 calc GR . . . . 
 H27C H 0.811731 0.430888 -0.004674 0.050 Uiso 1 1 calc GR . . . . 
 C28 C 0.5295(5) 0.4098(5) 0.0978(4) 0.0417(14) Uani 1 1 d . . . . . 
 H28A H 0.511796 0.383017 0.153117 0.063 Uiso 1 1 calc GR . . . . 
 H28B H 0.451654 0.361477 0.021008 0.063 Uiso 1 1 calc GR . . . . 
 H28C H 0.541484 0.497841 0.120954 0.063 Uiso 1 1 calc GR . . . . 
 C29 C 0.6693(6) 0.2180(4) 0.0457(4) 0.0473(15) Uani 1 1 d . . . . . 
 H29A H 0.754282 0.208189 0.044692 0.071 Uiso 1 1 calc GR . . . . 
 H29B H 0.592745 0.171060 -0.032042 0.071 Uiso 1 1 calc GR . . . . 
 H29C H 0.650884 0.186923 0.098456 0.071 Uiso 1 1 calc GR . . . . 
 C30 C 0.1222(5) 1.1620(4) 0.1716(4) 0.0351(13) Uani 1 1 d . . . . . 
 H30A H 0.036274 1.098115 0.108267 0.053 Uiso 1 1 calc GR . . . . 
 H30B H 0.129945 1.240780 0.164772 0.053 Uiso 1 1 calc GR . . . . 
 H30C H 0.122450 1.171481 0.245266 0.053 Uiso 1 1 calc GR . . . . 
 C31 C 0.2707(5) 1.0929(4) 0.0250(4) 0.0335(12) Uani 1 1 d . . . . . 
 H31A H 0.353732 1.076121 0.025925 0.050 Uiso 1 1 calc GR . . . . 
 H31B H 0.269136 1.167908 0.012345 0.050 Uiso 1 1 calc GR . . . . 
 H31C H 0.189324 1.022729 -0.037278 0.050 Uiso 1 1 calc GR . . . . 
 C32 C 0.4353(5) 1.2336(4) 0.2839(4) 0.0326(12) Uani 1 1 d . . . . . 
 H32A H 0.438582 1.240655 0.358002 0.049 Uiso 1 1 calc GR . . . . 
 H32B H 0.443036 1.313640 0.279779 0.049 Uiso 1 1 calc GR . . . . 
 H32C H 0.511673 1.208771 0.276851 0.049 Uiso 1 1 calc GR . . . . 
  
  
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
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 
 S1 C1 1.752(4) . ? 
 S1 C4 1.722(4) . ? 
 S2 C4 1.728(4) . ? 
 S2 C6 1.732(4) . ? 
 S3 C6 1.726(4) . ? 
 S3 C8 1.749(4) . ? 
 S4 C19 1.748(4) . ? 
 S4 C22 1.725(4) . ? 
 S5 C22 1.730(4) . ? 
 S5 C24 1.731(4) . ? 
 S6 C24 1.709(4) . ? 
 S6 C25 1.743(4) . ? 
 Si1 C1 1.874(5) . ? 
 Si1 C27 1.859(4) . ? 
 Si1 C28 1.858(5) . ? 
 Si1 C29 1.865(5) . ? 
 Si2 C25 1.868(4) . ? 
 Si2 C30 1.862(5) . ? 
 Si2 C31 1.860(5) . ? 
 Si2 C32 1.852(4) . ? 
 C1 C2 1.367(6) . ? 
 C2 C3 1.428(6) . ? 
 C3 C4 1.374(5) . ? 
 C3 C5 1.453(6) . ? 
 C5 C6 1.386(6) . ? 
 C5 C7 1.441(6) . ? 
 C7 C8 1.399(6) . ? 
 C7 C12 1.431(6) . ? 
 C8 C9 1.395(6) . ? 
 C9 C10 1.372(6) . ? 
 C10 C11 1.422(6) . ? 
 C11 C12 1.420(5) . ? 
 C11 C13 1.424(6) . ? 
 C12 C16 1.441(6) . ? 
 C13 C14 1.356(6) . ? 
 C14 C15 1.428(5) . ? 
 C15 C16 1.429(5) . ? 
 C15 C20 1.433(6) . ? 
 C16 C17 1.414(5) . ? 
 C17 C18 1.372(6) . ? 
 C18 C19 1.396(5) . ? 
 C19 C20 1.396(5) . ? 
 C20 C21 1.451(5) . ? 
 C21 C22 1.388(5) . ? 
 C21 C23 1.455(5) . ? 
 C23 C24 1.382(6) . ? 
 C23 C26 1.429(6) . ? 
 C25 C26 1.372(5) . ? 
  
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 
 C4 S1 C1 91.0(2) . . ? 
 C4 S2 C6 88.7(2) . . ? 
 C6 S3 C8 90.0(2) . . ? 
 C22 S4 C19 89.4(2) . . ? 
 C22 S5 C24 88.3(2) . . ? 
 C24 S6 C25 91.3(2) . . ? 
 C27 Si1 C1 109.0(2) . . ? 
 C27 Si1 C29 109.2(2) . . ? 
 C28 Si1 C1 107.0(2) . . ? 
 C28 Si1 C27 109.7(2) . . ? 
 C28 Si1 C29 111.6(3) . . ? 
 C29 Si1 C1 110.4(2) . . ? 
 C30 Si2 C25 108.3(2) . . ? 
 C31 Si2 C25 111.1(2) . . ? 
 C31 Si2 C30 110.7(2) . . ? 
 C32 Si2 C25 106.4(2) . . ? 
 C32 Si2 C30 111.0(2) . . ? 
 C32 Si2 C31 109.3(2) . . ? 
 S1 C1 Si1 122.4(2) . . ? 
 C2 C1 S1 110.8(3) . . ? 
 C2 C1 Si1 126.6(3) . . ? 
 C1 C2 C3 113.9(4) . . ? 
 C2 C3 C5 137.3(4) . . ? 
 C4 C3 C2 111.2(4) . . ? 
 C4 C3 C5 111.3(4) . . ? 
 S1 C4 S2 131.9(3) . . ? 
 C3 C4 S1 113.0(3) . . ? 
 C3 C4 S2 115.0(3) . . ? 
 C6 C5 C3 109.6(4) . . ? 
 C6 C5 C7 111.7(4) . . ? 
 C7 C5 C3 137.8(4) . . ? 
 S3 C6 S2 130.2(3) . . ? 
 C5 C6 S2 115.3(3) . . ? 
 C5 C6 S3 113.9(3) . . ? 
 C8 C7 C5 110.9(4) . . ? 
 C8 C7 C12 118.4(4) . . ? 
 C12 C7 C5 130.6(4) . . ? 
 C7 C8 S3 112.9(3) . . ? 
 C9 C8 S3 124.4(4) . . ? 
 C9 C8 C7 122.5(4) . . ? 
 C10 C9 C8 118.4(4) . . ? 
 C9 C10 C11 121.0(4) . . ? 
 C10 C11 C13 121.0(4) . . ? 
 C12 C11 C10 120.2(4) . . ? 
 C12 C11 C13 118.8(4) . . ? 
 C7 C12 C16 124.2(4) . . ? 
 C11 C12 C7 117.2(4) . . ? 
 C11 C12 C16 118.5(4) . . ? 
 C14 C13 C11 121.7(4) . . ? 
 C13 C14 C15 121.3(4) . . ? 
 C14 C15 C16 118.1(4) . . ? 
 C14 C15 C20 122.8(4) . . ? 
 C16 C15 C20 118.6(4) . . ? 
 C15 C16 C12 119.6(4) . . ? 
 C17 C16 C12 120.8(4) . . ? 
 C17 C16 C15 119.1(4) . . ? 
 C18 C17 C16 121.6(4) . . ? 
 C17 C18 C19 118.9(4) . . ? 
 C18 C19 S4 123.7(3) . . ? 
 C20 C19 S4 113.6(3) . . ? 
 C20 C19 C18 122.7(4) . . ? 
 C15 C20 C21 130.4(4) . . ? 
 C19 C20 C15 118.2(4) . . ? 
 C19 C20 C21 111.3(4) . . ? 
 C20 C21 C23 139.8(4) . . ? 
 C22 C21 C20 110.3(4) . . ? 
 C22 C21 C23 109.4(4) . . ? 
 S4 C22 S5 128.5(3) . . ? 
 C21 C22 S4 115.3(3) . . ? 
 C21 C22 S5 116.0(3) . . ? 
 C24 C23 C21 110.9(4) . . ? 
 C24 C23 C26 109.9(4) . . ? 
 C26 C23 C21 139.1(4) . . ? 
 S6 C24 S5 130.8(3) . . ? 
 C23 C24 S5 115.3(3) . . ? 
 C23 C24 S6 113.8(3) . . ? 
 S6 C25 Si2 120.6(2) . . ? 
 C26 C25 S6 110.5(3) . . ? 
 C26 C25 Si2 128.9(3) . . ? 
 C25 C26 C23 114.5(4) . . ? 
  
_olex2_submission_special_instructions  'No special instructions were received' 
