#------------------------------------------------------------------------------ #$Date: 2020-06-05 13:15:37 +0300 (Fri, 05 Jun 2020) $ #$Revision: 252724 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/77/1557760.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_1557760 loop_ _publ_author_name 'Moaven, Shiva' 'Watson, Brandon T.' 'Thompson, Shelby B.' 'Lyons, Veronica J.' 'Unruh, Daniel K.' 'Casadonte, Dominick J.' 'Pappas, Dimitri' 'Cozzolino, Anthony F.' _publ_section_title ; Self-assembly of reversed bilayer vesicles through pnictogen bonding: water-stable supramolecular nanocontainers for organic solvents ; _journal_issue 17 _journal_name_full 'Chemical Science' _journal_page_first 4374 _journal_paper_doi 10.1039/D0SC00206B _journal_volume 11 _journal_year 2020 _chemical_formula_sum 'C6 H11 S3 Sb' _chemical_formula_weight 301.08 _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap _audit_creation_date 2017-07-20T11:58:02-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_update_record ; 2020-01-10 deposited with the CCDC. 2020-04-09 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 95.2180(10) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 7.5797(7) _cell_length_b 9.1057(9) _cell_length_c 27.371(3) _cell_measurement_reflns_used 9868 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 27.17 _cell_measurement_theta_min 2.69 _cell_volume 1881.3(3) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_structure_refinement 'SHELXL 2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 1 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0253 _diffrn_reflns_av_unetI/netI 0.0179 _diffrn_reflns_Laue_measured_fraction_full 1 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_number 21518 _diffrn_reflns_point_group_measured_fraction_full 1 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.168 _diffrn_reflns_theta_min 1.494 _exptl_absorpt_coefficient_mu 3.526 _exptl_absorpt_correction_T_max 0.4912 _exptl_absorpt_correction_T_min 0.4049 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 2.126 _exptl_crystal_description block _exptl_crystal_F_000 1168 _exptl_crystal_size_max 0.245 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.12 _refine_diff_density_max 0.416 _refine_diff_density_min -0.831 _refine_diff_density_rms 0.109 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.069 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 183 _refine_ls_number_reflns 4176 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.069 _refine_ls_R_factor_all 0.0212 _refine_ls_R_factor_gt 0.0178 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0171P)^2^+1.5186P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0412 _refine_ls_wR_factor_ref 0.0429 _reflns_number_gt 3765 _reflns_number_total 4176 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0sc00206b3.cif _cod_data_source_block Sb_1_Et _cod_depositor_comments 'Adding full bibliography for 1557760.cif.' _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 1557760 _shelx_estimated_absorpt_t_min 0.479 _shelx_estimated_absorpt_t_max 0.677 _shelx_res_file ; coz17_51_a.res created by SHELXL-2014/7 TITL coz17_51_a.res in P2(1)/n REM Old TITL coz17_51 in P2(1)/n REM SHELXT solution in P2(1)/n REM R1 0.058, Rweak 0.001, Alpha 0.024, Orientation as input REM Formula found by SHELXT: C12 S6 Sb2 CELL 0.71073 7.5797 9.1057 27.3707 90.000 95.218 90.000 ZERR 8.000 0.0007 0.0009 0.0026 0.000 0.001 0.000 LATT 1 SYMM 1/2-X, 1/2+Y, 1/2-Z SFAC C H S SB UNIT 48 88 24 8 TEMP -173.00 SIZE 0.120 0.120 0.245 L.S. 10 BOND $H LIST 6 FMAP 2 PLAN 20 ACTA LIST 4 HTAB WGHT 0.017100 1.518600 FVAR 0.19921 SB1 4 0.312834 0.467100 0.297394 11.00000 0.00979 0.00990 = 0.01009 -0.00043 -0.00040 -0.00033 SB2 4 0.691690 0.452135 0.199955 11.00000 0.00930 0.00979 = 0.01169 -0.00038 -0.00052 -0.00030 S1 3 0.571503 0.304865 0.300285 11.00000 0.01436 0.00985 = 0.01004 -0.00149 0.00097 0.00198 S2 3 0.500441 0.677222 0.320114 11.00000 0.01072 0.00890 = 0.01324 0.00175 0.00012 -0.00049 S3 3 0.269967 0.413172 0.383227 11.00000 0.00930 0.01169 = 0.01251 0.00029 0.00241 -0.00106 S4 3 0.499279 0.243503 0.178944 11.00000 0.01079 0.00836 = 0.01422 0.00191 0.00009 -0.00038 S5 3 0.436867 0.617816 0.198756 11.00000 0.01386 0.00934 = 0.01083 -0.00134 0.00065 0.00163 S6 3 0.725464 0.505782 0.113494 11.00000 0.00958 0.01229 = 0.01430 0.00057 0.00337 -0.00108 C1 1 0.725439 0.397300 0.346285 11.00000 0.00819 0.01160 = 0.01183 -0.00108 0.00068 0.00096 AFIX 23 H1A 2 0.817074 0.325243 0.358339 11.00000 -1.20000 H1B 2 0.786118 0.476349 0.329465 11.00000 -1.20000 AFIX 0 C2 1 0.590807 0.626568 0.381926 11.00000 0.01093 0.01044 = 0.01096 0.00002 0.00032 -0.00038 AFIX 23 H2A 2 0.695172 0.689656 0.390829 11.00000 -1.20000 H2B 2 0.500934 0.651004 0.404720 11.00000 -1.20000 AFIX 0 C3 1 0.496559 0.369525 0.408265 11.00000 0.00953 0.01191 = 0.01047 0.00217 0.00145 -0.00042 AFIX 23 H3A 2 0.501140 0.375708 0.444469 11.00000 -1.20000 H3B 2 0.521027 0.266199 0.399874 11.00000 -1.20000 AFIX 0 C4 1 0.647673 0.465389 0.391374 11.00000 0.00873 0.01019 = 0.00959 0.00103 0.00149 0.00094 C5 1 0.800211 0.465680 0.433339 11.00000 0.00969 0.01761 = 0.01182 0.00021 -0.00033 0.00108 AFIX 23 H5A 2 0.824058 0.362959 0.443799 11.00000 -1.20000 H5B 2 0.908583 0.503663 0.420088 11.00000 -1.20000 AFIX 0 C6 1 0.765829 0.556165 0.478450 11.00000 0.01478 0.02975 = 0.01339 -0.00569 -0.00306 0.00153 AFIX 137 H6A 2 0.759547 0.660504 0.469684 11.00000 -1.50000 H6B 2 0.862391 0.540571 0.504247 11.00000 -1.50000 H6C 2 0.653474 0.525516 0.490382 11.00000 -1.50000 AFIX 0 C7 1 0.402519 0.294149 0.117619 11.00000 0.01079 0.00916 = 0.01216 -0.00117 0.00112 -0.00114 AFIX 23 H7A 2 0.488949 0.268389 0.093975 11.00000 -1.20000 H7B 2 0.296440 0.232161 0.109736 11.00000 -1.20000 AFIX 0 C8 1 0.277479 0.525531 0.154376 11.00000 0.00963 0.01027 = 0.01197 -0.00117 0.00095 0.00020 AFIX 23 H8A 2 0.218208 0.447540 0.172063 11.00000 -1.20000 H8B 2 0.185472 0.598054 0.142985 11.00000 -1.20000 AFIX 0 C9 1 0.497017 0.547684 0.089463 11.00000 0.01022 0.01302 = 0.01046 0.00313 0.00127 -0.00066 AFIX 23 H9A 2 0.473807 0.652109 0.096653 11.00000 -1.20000 H9B 2 0.489111 0.537189 0.053329 11.00000 -1.20000 AFIX 0 C10 1 0.347605 0.455357 0.108588 11.00000 0.00874 0.01040 = 0.01001 0.00010 0.00107 -0.00097 C11 1 0.188732 0.458470 0.068543 11.00000 0.01108 0.01560 = 0.01400 -0.00020 -0.00233 0.00129 AFIX 23 H11A 2 0.081675 0.425291 0.083589 11.00000 -1.20000 H11B 2 0.168381 0.561564 0.058008 11.00000 -1.20000 AFIX 0 C12 1 0.208034 0.365100 0.022894 11.00000 0.02041 0.02430 = 0.01294 -0.00166 -0.00300 -0.00057 AFIX 137 H12A 2 0.104349 0.379604 -0.000719 11.00000 -1.50000 H12B 2 0.216884 0.261258 0.032204 11.00000 -1.50000 H12C 2 0.315239 0.394604 0.007943 11.00000 -1.50000 AFIX 0 HKLF 4 REM coz17_51_a.res in P2(1)/n REM R1 = 0.0178 for 3765 Fo > 4sig(Fo) and 0.0212 for all 4176 data REM 183 parameters refined using 0 restraints END WGHT 0.0171 1.5185 REM Instructions for potential hydrogen bonds EQIV $1 -x+3/2, y+1/2, -z+1/2 HTAB C1 S4_$1 HTAB C2 S6_$1 EQIV $2 -x+1/2, y-1/2, -z+1/2 HTAB C7 S3_$2 HTAB C8 S2_$2 EQIV $3 -x+1/2, y+1/2, -z+1/2 HTAB C8 S3_$3 REM Highest difference peak 0.416, deepest hole -0.831, 1-sigma level 0.109 Q1 1 0.3179 0.4891 0.1312 11.00000 0.05 0.42 Q2 1 0.4417 0.2875 0.1465 11.00000 0.05 0.40 Q3 1 0.7179 0.4689 0.4147 11.00000 0.05 0.39 Q4 1 0.7758 0.3079 0.3534 11.00000 0.05 0.38 Q5 1 0.6052 0.5380 0.3787 11.00000 0.05 0.37 Q6 1 0.2147 0.4014 0.0492 11.00000 0.05 0.37 Q7 1 0.6633 0.6965 0.3709 11.00000 0.05 0.36 Q8 1 0.6376 0.3056 0.1650 11.00000 0.05 0.36 Q9 1 0.6929 0.4438 0.3696 11.00000 0.05 0.36 Q10 1 0.2687 0.4593 0.0875 11.00000 0.05 0.35 Q11 1 0.5782 0.4148 0.3988 11.00000 0.05 0.35 Q12 1 0.3998 0.3839 0.1185 11.00000 0.05 0.34 Q13 1 0.4163 0.4927 0.0977 11.00000 0.05 0.34 Q14 1 0.7849 0.2355 0.4611 11.00000 0.05 0.34 Q15 1 0.7414 0.7328 0.3366 11.00000 0.05 0.33 Q16 1 0.4854 0.4135 0.4543 11.00000 0.05 0.33 Q17 1 0.2847 0.2414 0.1300 11.00000 0.05 0.33 Q18 1 0.5494 0.6405 0.3541 11.00000 0.05 0.32 Q19 1 0.7669 0.5157 0.4536 11.00000 0.05 0.32 Q20 1 0.9827 0.2632 0.4622 11.00000 0.05 0.32 ; _shelx_res_checksum 43865 loop_ _symmetry_equiv_pos_as_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_calc_flag _atom_site_disorder_assembly _atom_site_disorder_group Sb1 Sb 0.31283(2) 0.46710(2) 0.29739(2) 0.01001(4) Uani 1 d . . Sb2 Sb 0.69169(2) 0.45214(2) 0.19996(2) 0.01035(4) Uani 1 d . . S1 S 0.57150(7) 0.30487(6) 0.30029(2) 0.01142(11) Uani 1 d . . S2 S 0.50044(7) 0.67722(6) 0.32011(2) 0.01101(11) Uani 1 d . . S3 S 0.26997(7) 0.41317(6) 0.38323(2) 0.01108(11) Uani 1 d . . S4 S 0.49928(7) 0.24350(6) 0.17894(2) 0.01119(11) Uani 1 d . . S5 S 0.43687(7) 0.61782(6) 0.19876(2) 0.01137(11) Uani 1 d . . S6 S 0.72546(7) 0.50578(6) 0.11349(2) 0.01191(11) Uani 1 d . . C1 C 0.7254(3) 0.3973(2) 0.34628(8) 0.0106(4) Uani 1 d . . H1A H 0.8171 0.3252 0.3583 0.013 Uiso 1 calc . . H1B H 0.7861 0.4763 0.3295 0.013 Uiso 1 calc . . C2 C 0.5908(3) 0.6266(2) 0.38193(8) 0.0108(4) Uani 1 d . . H2A H 0.6952 0.6897 0.3908 0.013 Uiso 1 calc . . H2B H 0.5009 0.651 0.4047 0.013 Uiso 1 calc . . C3 C 0.4966(3) 0.3695(2) 0.40826(8) 0.0106(4) Uani 1 d . . H3A H 0.5011 0.3757 0.4445 0.013 Uiso 1 calc . . H3B H 0.521 0.2662 0.3999 0.013 Uiso 1 calc . . C4 C 0.6477(3) 0.4654(2) 0.39137(8) 0.0095(4) Uani 1 d . . C5 C 0.8002(3) 0.4657(2) 0.43334(8) 0.0131(4) Uani 1 d . . H5A H 0.8241 0.363 0.4438 0.016 Uiso 1 calc . . H5B H 0.9086 0.5037 0.4201 0.016 Uiso 1 calc . . C6 C 0.7658(3) 0.5562(3) 0.47845(8) 0.0196(5) Uani 1 d . . H6A H 0.7595 0.6605 0.4697 0.029 Uiso 1 calc . . H6B H 0.8624 0.5406 0.5042 0.029 Uiso 1 calc . . H6C H 0.6535 0.5255 0.4904 0.029 Uiso 1 calc . . C7 C 0.4025(3) 0.2941(2) 0.11762(8) 0.0107(4) Uani 1 d . . H7A H 0.4889 0.2684 0.094 0.013 Uiso 1 calc . . H7B H 0.2964 0.2322 0.1097 0.013 Uiso 1 calc . . C8 C 0.2775(3) 0.5255(2) 0.15438(8) 0.0106(4) Uani 1 d . . H8A H 0.2182 0.4475 0.1721 0.013 Uiso 1 calc . . H8B H 0.1855 0.5981 0.143 0.013 Uiso 1 calc . . C9 C 0.4970(3) 0.5477(2) 0.08946(8) 0.0112(4) Uani 1 d . . H9A H 0.4738 0.6521 0.0967 0.013 Uiso 1 calc . . H9B H 0.4891 0.5372 0.0533 0.013 Uiso 1 calc . . C10 C 0.3476(3) 0.4554(2) 0.10859(8) 0.0097(4) Uani 1 d . . C11 C 0.1887(3) 0.4585(2) 0.06854(8) 0.0138(5) Uani 1 d . . H11A H 0.0817 0.4253 0.0836 0.017 Uiso 1 calc . . H11B H 0.1684 0.5616 0.058 0.017 Uiso 1 calc . . C12 C 0.2080(3) 0.3651(3) 0.02289(8) 0.0195(5) Uani 1 d . . H12A H 0.1043 0.3796 -0.0007 0.029 Uiso 1 calc . . H12B H 0.2169 0.2613 0.0322 0.029 Uiso 1 calc . . H12C H 0.3152 0.3946 0.0079 0.029 Uiso 1 calc . . 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 Sb1 0.00979(8) 0.00990(8) 0.01009(8) -0.00043(5) -0.00040(6) -0.00033(5) Sb2 0.00930(8) 0.00979(8) 0.01169(8) -0.00038(5) -0.00052(6) -0.00030(5) S1 0.0144(3) 0.0098(2) 0.0100(2) -0.0015(2) 0.0010(2) 0.0020(2) S2 0.0107(2) 0.0089(2) 0.0132(3) 0.00175(19) 0.0001(2) -0.00049(19) S3 0.0093(2) 0.0117(3) 0.0125(3) 0.0003(2) 0.0024(2) -0.0011(2) S4 0.0108(2) 0.0084(2) 0.0142(3) 0.00191(19) 0.0001(2) -0.00038(19) S5 0.0139(3) 0.0093(2) 0.0108(2) -0.00134(19) 0.0007(2) 0.0016(2) S6 0.0096(2) 0.0123(3) 0.0143(3) 0.0006(2) 0.0034(2) -0.0011(2) C1 0.0082(10) 0.0116(10) 0.0118(10) -0.0011(8) 0.0007(8) 0.0010(8) C2 0.0109(10) 0.0104(10) 0.0110(10) 0.0000(8) 0.0003(8) -0.0004(8) C3 0.0095(10) 0.0119(10) 0.0105(10) 0.0022(8) 0.0015(8) -0.0004(8) C4 0.0087(10) 0.0102(10) 0.0096(10) 0.0010(8) 0.0015(8) 0.0009(8) C5 0.0097(10) 0.0176(11) 0.0118(11) 0.0002(9) -0.0003(9) 0.0011(8) C6 0.0148(12) 0.0298(14) 0.0134(11) -0.0057(10) -0.0031(9) 0.0015(10) C7 0.0108(10) 0.0092(10) 0.0122(10) -0.0012(8) 0.0011(8) -0.0011(8) C8 0.0096(10) 0.0103(10) 0.0120(10) -0.0012(8) 0.0009(8) 0.0002(8) C9 0.0102(10) 0.0130(11) 0.0105(10) 0.0031(8) 0.0013(8) -0.0007(8) C10 0.0087(10) 0.0104(10) 0.0100(10) 0.0001(8) 0.0011(8) -0.0010(8) C11 0.0111(11) 0.0156(11) 0.0140(11) -0.0002(9) -0.0023(9) 0.0013(8) C12 0.0204(12) 0.0243(13) 0.0129(11) -0.0017(10) -0.0030(9) -0.0006(10) 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 0 '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' Sb Sb -0.5866 1.5461 '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 S2 Sb1 S1 91.061(19) . . ? S2 Sb1 S3 92.175(19) . . ? S1 Sb1 S3 91.358(18) . . ? S4 Sb2 S5 91.30(2) . . ? S4 Sb2 S6 92.315(19) . . ? S5 Sb2 S6 90.904(18) . . ? C1 S1 Sb1 101.65(7) . . ? C2 S2 Sb1 101.52(7) . . ? C3 S3 Sb1 101.56(7) . . ? C7 S4 Sb2 101.65(7) . . ? C8 S5 Sb2 101.39(7) . . ? C9 S6 Sb2 102.08(7) . . ? C4 C1 S1 117.76(14) . . ? C4 C1 H1A 107.9 . . ? S1 C1 H1A 107.9 . . ? C4 C1 H1B 107.9 . . ? S1 C1 H1B 107.9 . . ? H1A C1 H1B 107.2 . . ? C4 C2 S2 118.07(15) . . ? C4 C2 H2A 107.8 . . ? S2 C2 H2A 107.8 . . ? C4 C2 H2B 107.8 . . ? S2 C2 H2B 107.8 . . ? H2A C2 H2B 107.1 . . ? C4 C3 S3 117.43(15) . . ? C4 C3 H3A 107.9 . . ? S3 C3 H3A 107.9 . . ? C4 C3 H3B 107.9 . . ? S3 C3 H3B 107.9 . . ? H3A C3 H3B 107.2 . . ? C3 C4 C2 112.58(17) . . ? C3 C4 C1 111.07(17) . . ? C2 C4 C1 111.62(17) . . ? C3 C4 C5 107.58(17) . . ? C2 C4 C5 107.44(17) . . ? C1 C4 C5 106.19(17) . . ? C6 C5 C4 115.38(18) . . ? C6 C5 H5A 108.4 . . ? C4 C5 H5A 108.4 . . ? C6 C5 H5B 108.4 . . ? C4 C5 H5B 108.4 . . ? H5A C5 H5B 107.5 . . ? C5 C6 H6A 109.5 . . ? C5 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C5 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C10 C7 S4 117.89(15) . . ? C10 C7 H7A 107.8 . . ? S4 C7 H7A 107.8 . . ? C10 C7 H7B 107.8 . . ? S4 C7 H7B 107.8 . . ? H7A C7 H7B 107.2 . . ? C10 C8 S5 118.16(15) . . ? C10 C8 H8A 107.8 . . ? S5 C8 H8A 107.8 . . ? C10 C8 H8B 107.8 . . ? S5 C8 H8B 107.8 . . ? H8A C8 H8B 107.1 . . ? C10 C9 S6 117.63(15) . . ? C10 C9 H9A 107.9 . . ? S6 C9 H9A 107.9 . . ? C10 C9 H9B 107.9 . . ? S6 C9 H9B 107.9 . . ? H9A C9 H9B 107.2 . . ? C7 C10 C9 112.25(17) . . ? C7 C10 C8 111.86(17) . . ? C9 C10 C8 111.60(17) . . ? C7 C10 C11 108.16(17) . . ? C9 C10 C11 107.29(17) . . ? C8 C10 C11 105.26(17) . . ? C12 C11 C10 116.15(18) . . ? C12 C11 H11A 108.2 . . ? C10 C11 H11A 108.2 . . ? C12 C11 H11B 108.2 . . ? C10 C11 H11B 108.2 . . ? H11A C11 H11B 107.4 . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 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 Sb1 S2 2.4308(6) . ? Sb1 S1 2.4504(6) . ? Sb1 S3 2.4505(6) . ? Sb2 S4 2.4319(6) . ? Sb2 S5 2.4487(6) . ? Sb2 S6 2.4525(6) . ? S1 C1 1.841(2) . ? S2 C2 1.826(2) . ? S3 C3 1.834(2) . ? S4 C7 1.829(2) . ? S5 C8 1.837(2) . ? S6 C9 1.836(2) . ? C1 C4 1.545(3) . ? C1 H1A 0.99 . ? C1 H1B 0.99 . ? C2 C4 1.545(3) . ? C2 H2A 0.99 . ? C2 H2B 0.99 . ? C3 C4 1.544(3) . ? C3 H3A 0.99 . ? C3 H3B 0.99 . ? C4 C5 1.554(3) . ? C5 C6 1.526(3) . ? C5 H5A 0.99 . ? C5 H5B 0.99 . ? C6 H6A 0.98 . ? C6 H6B 0.98 . ? C6 H6C 0.98 . ? C7 C10 1.540(3) . ? C7 H7A 0.99 . ? C7 H7B 0.99 . ? C8 C10 1.544(3) . ? C8 H8A 0.99 . ? C8 H8B 0.99 . ? C9 C10 1.540(3) . ? C9 H9A 0.99 . ? C9 H9B 0.99 . ? C10 C11 1.553(3) . ? C11 C12 1.529(3) . ? C11 H11A 0.99 . ? C11 H11B 0.99 . ? C12 H12A 0.98 . ? C12 H12B 0.98 . ? C12 H12C 0.98 . ?