#------------------------------------------------------------------------------ #$Date: 2026-06-11 23:15:24 +0100 (Thu, 11 Jun 2026) $ #$Revision: 306553 $ #$URL: svn://www.crystallography.net/cod/cif/1/57/73/1577390.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_1577390 loop_ _publ_author_name 'Zagami, Luana' 'Sharma, Mukund' 'Fraire, Andrew' 'Avedian, Cynthia' 'Olivar, Clarissa' 'Czyszczon-Burton, Thomas M.' 'Prana, Jazmine' 'Yergeshbayeva, Sandugash' 'Camarasa-G\'omez, Mar\'ia' 'Hernang\'omez-P\'erez, Daniel' 'Inkpen, Michael Stephen' _publ_section_title ; Enhanced electronic coupling in tetraaryl molecular junctions with osmium(IV) centers ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D6SC03527B _journal_year 2026 _chemical_absolute_configuration ad _chemical_formula_moiety 'C28 H28 S4 Si' _chemical_formula_sum 'C28 H28 S4 Si' _chemical_formula_weight 520.83 _chemical_name_systematic Tetrakis(4-(methylthio)phenyl)silane _space_group_crystal_system tetragonal _space_group_IT_number 82 _space_group_name_Hall 'I -4' _space_group_name_H-M_alt 'I -4' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2025-08-15 _audit_creation_method ; Olex2 1.5 (compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7181) ; _audit_update_record ; 2025-08-15 deposited with the CCDC. 2026-06-11 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 13.3502(2) _cell_length_b 13.3502(2) _cell_length_c 7.3339(2) _cell_measurement_reflns_used 5066 _cell_measurement_temperature 100.0(3) _cell_measurement_theta_max 78.9720 _cell_measurement_theta_min 4.6530 _cell_volume 1307.11(5) _computing_cell_refinement 'CrysAlisPro 1.171.43.137a (Rigaku OD, 2024)' _computing_data_collection 'CrysAlisPro system (CCD 44.114a 64-bit (release 13-06-2025))' _computing_data_reduction 'CrysAlisPro 1.171.43.137a (Rigaku OD, 2024)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2014/7 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 100.0(3) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type HyPix _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -81.00 -22.00 0.50 0.26 -- -96.00 108.00 8.00 118 2 \w -82.00 0.00 0.50 0.26 -- -44.64 108.00 8.00 164 3 \w -122.00 -24.00 0.50 0.26 -- -44.64 -26.00 9.00 196 4 \w -65.00 -32.00 0.50 0.26 -- -44.64 -54.00-110.69 66 5 \w -101.00 -75.00 0.50 0.26 -- -96.00 -56.00 -77.61 52 6 \w -101.00 -75.00 0.50 0.26 -- -96.00 -56.00-108.78 52 7 \w -100.00 -75.00 0.50 0.26 -- -96.00 -48.00-100.98 50 8 \w -100.00 -75.00 0.50 0.26 -- -96.00 -48.00-110.04 50 9 \w -105.00 -75.00 0.50 0.26 -- -96.00 -55.00-144.42 60 10 \w -104.00 -77.00 0.50 0.26 -- -96.00 -52.00-125.45 54 11 \w -174.00 -75.00 0.50 0.26 -- -96.00 -26.00 9.00 198 12 \w -170.00 -82.00 0.50 0.26 -- -96.00-108.00 -88.00 176 13 \w -169.00 -83.00 0.50 0.26 -- -96.00-107.00 176.00 172 14 \w 66.00 97.00 0.50 0.26 -- 117.50 -77.00-180.00 62 15 \w 46.00 72.00 0.50 0.26 -- 117.50 -61.00-120.00 52 16 \w 105.00 178.00 0.50 0.26 -- 117.50 107.00 -84.00 146 17 \w 45.00 71.00 0.50 0.26 -- 117.50 -61.00 0.00 52 18 \w 45.00 72.00 0.50 0.26 -- 117.50 -61.00 90.00 54 19 \w 46.00 72.00 0.50 0.26 -- 117.50 -61.00 150.00 52 20 \w 50.00 104.00 0.50 0.26 -- 117.50 -95.00 120.00 108 21 \w 44.00 103.00 0.50 0.26 -- 117.50-107.00 176.00 118 22 \w 20.00 87.00 0.50 0.26 -- 44.64-107.00 176.00 134 23 \w 44.00 107.00 0.50 0.26 -- 117.50-108.00 -88.00 126 24 \w 66.00 92.00 0.50 0.26 -- 117.50 -95.00-180.00 52 25 \w 119.00 166.00 0.50 0.26 -- 117.50 0.00 -60.00 94 26 \w 139.00 176.00 0.50 0.26 -- 117.50 77.00 -60.00 74 27 \w 146.00 177.00 0.50 0.26 -- 117.50 77.00 -90.00 62 28 \w 103.00 129.00 0.50 0.26 -- 117.50 61.00-120.00 52 29 \w 103.00 131.00 0.50 0.26 -- 117.50 77.00-120.00 56 30 \w 103.00 137.00 0.50 0.26 -- 117.50 77.00 -90.00 68 31 \w 102.00 135.00 0.50 0.26 -- 117.50 77.00 -60.00 66 32 \w 102.00 130.00 0.50 0.26 -- 117.50 77.00 -30.00 56 33 \w 102.00 128.00 0.50 0.26 -- 117.50 61.00 -60.00 52 34 \w 97.00 132.00 0.50 0.26 -- 117.50 61.00 -90.00 70 35 \w 99.00 125.00 0.50 0.26 -- 117.50 30.00 -90.00 52 36 \w 28.00 68.00 0.50 0.26 -- 44.64 52.00-122.68 80 37 \w 54.00 80.00 0.50 0.26 -- 117.50 0.00 -60.00 52 38 \w 97.00 178.00 0.50 0.26 -- 117.50 26.00 172.00 162 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0774422000 _diffrn_orient_matrix_UB_12 0.0854300000 _diffrn_orient_matrix_UB_13 -0.0013293000 _diffrn_orient_matrix_UB_21 0.0805565000 _diffrn_orient_matrix_UB_22 -0.0727494000 _diffrn_orient_matrix_UB_23 0.0710546000 _diffrn_orient_matrix_UB_31 0.0284778000 _diffrn_orient_matrix_UB_32 -0.0266621000 _diffrn_orient_matrix_UB_33 -0.1979518000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0464 _diffrn_reflns_av_unetI/netI 0.0281 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 6728 _diffrn_reflns_point_group_measured_fraction_full 0.992 _diffrn_reflns_point_group_measured_fraction_max 0.986 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 73.633 _diffrn_reflns_theta_min 4.684 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'PhotonJet (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 3.884 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.413 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro 1.171.43.137a (Rigaku Oxford Diffraction, 2024) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear light colourless' _exptl_crystal_density_diffrn 1.323 _exptl_crystal_description block _exptl_crystal_F_000 548 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: Dichloromethane/Hexane' _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.06 _refine_diff_density_max 0.269 _refine_diff_density_min -0.144 _refine_diff_density_rms 0.042 _refine_ls_abs_structure_details ; Flack x determined using 564 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.004(16) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.054 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 76 _refine_ls_number_reflns 1310 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.054 _refine_ls_R_factor_all 0.0270 _refine_ls_R_factor_gt 0.0262 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0437P)^2^+0.3823P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0684 _refine_ls_wR_factor_ref 0.0692 _reflns_Friedel_coverage 0.819 _reflns_Friedel_fraction_full 0.983 _reflns_Friedel_fraction_max 0.970 _reflns_number_gt 1279 _reflns_number_total 1310 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6sc03527b3.cif _cod_data_source_block inkpen1418 _cod_database_code 1577390 _shelx_shelxl_version_number 2014/7 _chemical_oxdiff_formula SiS4C28H28 _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 0.800 _shelx_estimated_absorpt_t_min 0.320 _diffrn_oxdiff_digest_hkl ; 43dd2c12abdf119653dfca6425047222e8bcd5 ; _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), C3(H3), C5(H5), C6(H6) 2.b Idealised Me refined as rotating group: C7(H7A,H7B,H7C) ; _shelx_res_file ; inkpen1418.res created by SHELXL-2014/7 TITL inkpen1418_a.res in I-4 REM Old TITL Inkpen1418 in I4 REM SHELXT solution in I-4: R1 0.052, Rweak 0.022, Alpha 0.000 REM 0.000 for 0 systematic absences, Orientation as input REM Flack x = 0.011 ( 0.016 ) from 568 Parsons' quotients REM Formula found by SHELXT: C28 Si S4 CELL 1.54184 13.3502 13.3502 7.3339 90 90 90 ZERR 2 0.0002 0.0002 0.0002 0 0 0 LATT -2 SYMM -X,-Y,+Z SYMM +Y,-X,-Z SYMM -Y,+X,-Z SFAC C H S Si UNIT 56 56 8 2 L.S. 10 PLAN 20 SIZE 0.06 0.12 0.38 TEMP -173 CONF list 4 MORE -1 BOND $H fmap 2 53 ACTA SHEL 1000 0.8 REM REM REM WGHT 0.043700 0.382300 FVAR 0.68727 S1 3 0.142683 0.428794 0.579923 11.00000 0.02180 0.02708 = 0.02379 -0.00109 0.00331 -0.00160 SI1 4 0.500000 0.500000 0.000000 10.25000 0.02031 0.02031 = 0.01672 0.00000 0.00000 0.00000 C1 1 0.390712 0.473927 0.153303 11.00000 0.02195 0.02146 = 0.01762 -0.00146 0.00035 -0.00135 C2 1 0.296865 0.520374 0.140146 11.00000 0.02458 0.02362 = 0.01974 0.00247 -0.00153 0.00136 AFIX 43 H2 2 0.283990 0.564289 0.040951 11.00000 -1.20000 AFIX 0 C3 1 0.221906 0.503734 0.269041 11.00000 0.01977 0.02557 = 0.02628 -0.00034 -0.00108 0.00315 AFIX 43 H3 2 0.158814 0.535903 0.256407 11.00000 -1.20000 AFIX 0 C4 1 0.239256 0.439889 0.416782 11.00000 0.02014 0.02041 = 0.02035 -0.00380 -0.00065 -0.00316 C5 1 0.331389 0.390249 0.429675 11.00000 0.02301 0.01931 = 0.02050 0.00152 -0.00159 -0.00052 AFIX 43 H5 2 0.343645 0.344795 0.526812 11.00000 -1.20000 AFIX 0 C6 1 0.404731 0.408032 0.299203 11.00000 0.02102 0.02349 = 0.02283 -0.00106 -0.00183 0.00272 AFIX 43 H6 2 0.466967 0.374004 0.309585 11.00000 -1.20000 AFIX 0 C7 1 0.198661 0.353464 0.754959 11.00000 0.02802 0.04164 = 0.02956 0.00891 0.00491 -0.00306 AFIX 137 H7A 2 0.213666 0.286784 0.706208 11.00000 -1.50000 H7B 2 0.152122 0.347265 0.857679 11.00000 -1.50000 H7C 2 0.260778 0.385189 0.796615 11.00000 -1.50000 AFIX 0 HKLF 4 REM inkpen1418_a.res in I-4 REM R1 = 0.0262 for 1279 Fo > 4sig(Fo) and 0.0270 for all 1310 data REM 76 parameters refined using 0 restraints END WGHT 0.0437 0.3823 REM Highest difference peak 0.269, deepest hole -0.144, 1-sigma level 0.042 Q1 1 0.4374 0.4824 0.0787 11.00000 0.05 0.27 Q2 1 0.2474 0.5107 0.2366 11.00000 0.05 0.18 Q3 1 0.1891 0.4259 0.5045 11.00000 0.05 0.17 Q4 1 0.2909 0.4226 0.4419 11.00000 0.05 0.16 Q5 1 0.3398 0.4843 0.1300 11.00000 0.05 0.15 Q6 1 0.3979 0.4435 0.2461 11.00000 0.05 0.15 Q7 1 0.3654 0.4028 0.3520 11.00000 0.05 0.15 Q8 1 0.1310 0.5012 0.5882 11.00000 0.05 0.15 Q9 1 0.2362 0.4777 0.3475 11.00000 0.05 0.15 Q10 1 0.3640 0.5119 0.1788 11.00000 0.05 0.14 Q11 1 0.2941 0.6156 0.0796 11.00000 0.05 0.12 Q12 1 0.0981 0.3798 0.4926 11.00000 0.05 0.12 Q13 1 0.0686 0.4171 0.5934 11.00000 0.05 0.11 Q14 1 0.0768 0.5117 0.0843 11.00000 0.05 0.11 Q15 1 0.5011 0.2800 0.4147 11.00000 0.05 0.11 Q16 1 0.3151 0.3199 0.6904 11.00000 0.05 0.11 Q17 1 0.1072 0.4228 0.5871 11.00000 0.05 0.11 Q18 1 0.3013 0.3991 0.9279 11.00000 0.05 0.11 Q19 1 0.3532 0.2974 0.6780 11.00000 0.05 0.11 Q20 1 0.1580 0.4864 0.6593 11.00000 0.05 0.10 ; _shelx_res_checksum 59899 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling - Detector area scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.837 _oxdiff_exptl_absorpt_empirical_full_min 0.730 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' 'y, -x, -z' '-y, x, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+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 S1 S 0.14268(4) 0.42879(5) 0.57992(9) 0.0242(2) Uani 1 1 d . . . . . Si1 Si 0.5000 0.5000 0.0000 0.0191(3) Uani 1 4 d S T P . . C1 C 0.39071(17) 0.47393(17) 0.1533(3) 0.0203(5) Uani 1 1 d . . . . . C2 C 0.29687(18) 0.52037(18) 0.1401(3) 0.0226(5) Uani 1 1 d . . . . . H2 H 0.2840 0.5643 0.0410 0.027 Uiso 1 1 calc R U . . . C3 C 0.22191(18) 0.50373(19) 0.2690(3) 0.0239(5) Uani 1 1 d . . . . . H3 H 0.1588 0.5359 0.2564 0.029 Uiso 1 1 calc R U . . . C4 C 0.23926(17) 0.43989(16) 0.4168(4) 0.0203(5) Uani 1 1 d . . . . . C5 C 0.33139(18) 0.39025(17) 0.4297(4) 0.0209(5) Uani 1 1 d . . . . . H5 H 0.3436 0.3448 0.5268 0.025 Uiso 1 1 calc R U . . . C6 C 0.40473(18) 0.40803(18) 0.2992(3) 0.0224(5) Uani 1 1 d . . . . . H6 H 0.4670 0.3740 0.3096 0.027 Uiso 1 1 calc R U . . . C7 C 0.1987(2) 0.3535(2) 0.7550(4) 0.0331(6) Uani 1 1 d . . . . . H7A H 0.2137 0.2868 0.7062 0.050 Uiso 1 1 calc R U . . . H7B H 0.1521 0.3473 0.8577 0.050 Uiso 1 1 calc R U . . . H7C H 0.2608 0.3852 0.7966 0.050 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S1 0.0218(3) 0.0271(3) 0.0238(3) -0.0011(2) 0.0033(2) -0.0016(2) Si1 0.0203(4) 0.0203(4) 0.0167(6) 0.000 0.000 0.000 C1 0.0220(11) 0.0215(11) 0.0176(12) -0.0015(9) 0.0004(10) -0.0013(9) C2 0.0246(12) 0.0236(11) 0.0197(12) 0.0025(9) -0.0015(10) 0.0014(10) C3 0.0198(11) 0.0256(12) 0.0263(13) -0.0003(11) -0.0011(9) 0.0031(9) C4 0.0201(11) 0.0204(10) 0.0203(12) -0.0038(10) -0.0007(9) -0.0032(9) C5 0.0230(11) 0.0193(10) 0.0205(12) 0.0015(10) -0.0016(10) -0.0005(9) C6 0.0210(11) 0.0235(11) 0.0228(13) -0.0011(9) -0.0018(9) 0.0027(9) C7 0.0280(13) 0.0416(16) 0.0296(15) 0.0089(13) 0.0049(11) -0.0031(11) 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' S S 0.3331 0.5567 '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' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 2 -1 0 0.0531 -1 0 -2 0.1648 1 0 2 0.2053 -2 1 -2 0.1577 0 0 1 0.2025 1 -1 1 0.1815 -1 1 -1 0.1509 -1 1 -2 0.1644 1 -1 0 0.0557 2 -2 1 0.1436 1 -2 1 0.1531 1 -2 0 0.0550 -1 2 0 0.0632 1 -2 -1 0.1376 0 2 -1 0.1297 0 -1 0 0.0475 0 1 0 0.0534 1 2 -1 0.1194 -1 2 2 0.1795 1 1 -1 0.1402 -1 -1 1 0.1501 0 2 1 0.1460 -1 -2 0 0.0422 2 2 -1 0.1022 -2 -2 1 0.1149 -1 -2 -2 0.1447 1 2 2 0.1777 -2 -1 0 0.0241 2 1 0 0.0362 -1 0 0 0.0369 1 0 0 0.0495 1 1 0 0.0240 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 C7 103.17(12) . . ? C1 Si1 C1 111.08(8) . 4_655 ? C1 Si1 C1 106.29(15) . 2_665 ? C1 Si1 C1 106.29(15) 4_655 3_565 ? C1 Si1 C1 111.08(8) 2_665 4_655 ? C1 Si1 C1 111.08(8) . 3_565 ? C1 Si1 C1 111.08(8) 2_665 3_565 ? C2 C1 Si1 124.92(19) . . ? C6 C1 Si1 118.15(18) . . ? C6 C1 C2 116.8(2) . . ? C1 C2 H2 119.2 . . ? C3 C2 C1 121.6(2) . . ? C3 C2 H2 119.2 . . ? C2 C3 H3 119.9 . . ? C2 C3 C4 120.2(2) . . ? C4 C3 H3 119.9 . . ? C3 C4 S1 117.10(18) . . ? C3 C4 C5 119.1(2) . . ? C5 C4 S1 123.8(2) . . ? C4 C5 H5 120.3 . . ? C6 C5 C4 119.4(2) . . ? C6 C5 H5 120.3 . . ? C1 C6 H6 118.6 . . ? C5 C6 C1 122.7(2) . . ? C5 C6 H6 118.6 . . ? S1 C7 H7A 109.5 . . ? S1 C7 H7B 109.5 . . ? S1 C7 H7C 109.5 . . ? H7A C7 H7B 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 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 S1 C4 1.765(3) . ? S1 C7 1.794(3) . ? Si1 C1 1.875(2) . ? Si1 C1 1.875(2) 4_655 ? Si1 C1 1.875(2) 2_665 ? Si1 C1 1.875(2) 3_565 ? C1 C2 1.401(3) . ? C1 C6 1.398(3) . ? C2 H2 0.9500 . ? C2 C3 1.394(3) . ? C3 H3 0.9500 . ? C3 C4 1.398(4) . ? C4 C5 1.400(3) . ? C5 H5 0.9500 . ? C5 C6 1.389(4) . ? C6 H6 0.9500 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 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 S1 C4 C5 C6 -176.56(18) . . . . ? Si1 C1 C2 C3 -174.18(19) . . . . ? Si1 C1 C6 C5 174.35(19) . . . . ? C1 Si1 C1 C2 -110.1(3) 4_655 . . . ? C1 Si1 C1 C2 128.9(2) 2_665 . . . ? C1 Si1 C1 C2 8.0(2) 3_565 . . . ? C1 Si1 C1 C6 -46.85(16) 2_665 . . . ? C1 Si1 C1 C6 -167.80(19) 3_565 . . . ? C1 Si1 C1 C6 74.11(14) 4_655 . . . ? C1 C2 C3 C4 0.4(4) . . . . ? C2 C1 C6 C5 -1.8(4) . . . . ? C2 C3 C4 S1 176.52(19) . . . . ? C2 C3 C4 C5 -2.3(4) . . . . ? C3 C4 C5 C6 2.2(4) . . . . ? C4 C5 C6 C1 -0.1(4) . . . . ? C6 C1 C2 C3 1.6(4) . . . . ? C7 S1 C4 C3 -173.8(2) . . . . ? C7 S1 C4 C5 5.0(2) . . . . ? loop_ _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z 2.0002 -0.9993 0.0001 0.0695 0.2338 0.0836 -1.0035 0.0010 -1.9987 -0.0750 -0.2229 0.3670 1.0035 -0.0010 1.9987 0.0750 0.2229 -0.3670 -2.0036 1.0002 -1.9987 -0.0671 -0.3762 0.3119 0.0017 -0.0004 0.9993 -0.0012 0.0712 -0.1978 1.0017 -0.9996 0.9993 -0.0091 0.2244 -0.1426 -1.0017 0.9996 -0.9993 0.0091 -0.2244 0.1426 -1.0035 1.0000 -1.9986 0.0104 -0.2956 0.3404 1.0000 -0.9992 0.0000 -0.0079 0.1533 0.0551 2.0018 -1.9988 0.9993 -0.0171 0.3777 -0.0875 1.0017 -1.9987 0.9993 -0.0945 0.2971 -0.1160 0.9999 -1.9982 -0.0000 -0.0933 0.2259 0.0818 -0.9999 1.9982 0.0000 0.0933 -0.2259 -0.0818 0.9982 -1.9978 -0.9993 -0.0920 0.1547 0.2795 -0.0015 1.9985 -0.9992 0.1719 -0.2165 0.1445 -0.0001 -0.9990 -0.0000 -0.0854 0.0727 0.0266 0.0001 0.9990 0.0000 0.0854 -0.0727 -0.0266 0.9986 1.9984 -0.9992 0.2494 -0.1359 0.1729 -0.9965 1.9974 1.9986 0.0908 -0.0836 -0.4773 0.9985 0.9993 -0.9992 0.1640 -0.0633 0.1996 -0.9985 -0.9993 0.9992 -0.1640 0.0633 -0.1996 0.0019 1.9977 0.9994 0.1695 -0.0742 -0.2510 -1.0003 -1.9979 -0.0001 -0.2481 0.0648 0.0248 1.9987 1.9982 -0.9991 0.3268 -0.0554 0.2014 -1.9987 -1.9982 0.9991 -0.3268 0.0554 -0.2014 -1.0037 -1.9971 -1.9987 -0.2457 -0.0776 0.4203 1.0037 1.9971 1.9987 0.2457 0.0776 -0.4203 -2.0003 -0.9988 -0.0002 -0.2402 -0.0885 -0.0303 2.0003 0.9988 0.0002 0.2402 0.0885 0.0303 -1.0001 0.0001 -0.0001 -0.0774 -0.0806 -0.0285 1.0001 -0.0001 0.0001 0.0774 0.0806 0.0285 1.0002 0.9989 0.0001 0.1628 0.0079 0.0018