#------------------------------------------------------------------------------ #$Date: 2023-11-04 15:20:56 +0200 (Sat, 04 Nov 2023) $ #$Revision: 287254 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/76/7247665.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_7247665 loop_ _publ_author_name 'Wang, Tingting' 'Wan, Yixin' 'Yu, Nan' 'Gu, Kewei' 'Lu, Zhiwei' 'Wang, Junli' _publ_section_title ; Long-chain tin(iv) alkanethiolates (Sn(SCnH2n+1)4, n ≥ 12) with the coexistence of trans and gauche S--C bonds: a class of lamellar van der Waals molecular crystals ; _journal_issue 41 _journal_name_full CrystEngComm _journal_page_first 5782 _journal_page_last 5786 _journal_paper_doi 10.1039/D3CE00818E _journal_volume 25 _journal_year 2023 _chemical_formula_moiety 'C48 H100 S4 Sn' _chemical_formula_sum 'C48 H100 S4 Sn' _chemical_formula_weight 924.20 _chemical_melting_point 310 _chemical_name_systematic 'Tin(IV) dodecanethiolate' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary iterative _audit_creation_date 2023-03-13 _audit_creation_method ; Olex2 1.5 (compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748) ; _audit_update_record ; 2023-05-01 deposited with the CCDC. 2023-10-04 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 91.38(4) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 71.41(10) _cell_length_b 8.120(11) _cell_length_c 9.297(14) _cell_measurement_reflns_used 5256 _cell_measurement_temperature 160.15 _cell_measurement_theta_max 26.4090 _cell_measurement_theta_min 2.4350 _cell_volume 5389(13) _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'olex2.solve 1.5 (Bourhis et al., 2015)' _diffrn_ambient_temperature 160.15 _diffrn_measured_fraction_theta_full 0.705 _diffrn_measured_fraction_theta_max 0.705 _diffrn_measurement_device_type 'XtaLAB Mini (ROW)' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0615 _diffrn_reflns_av_unetI/netI 0.0963 _diffrn_reflns_Laue_measured_fraction_full 0.705 _diffrn_reflns_Laue_measured_fraction_max 0.705 _diffrn_reflns_limit_h_max 82 _diffrn_reflns_limit_h_min -84 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -4 _diffrn_reflns_number 8786 _diffrn_reflns_point_group_measured_fraction_full 0.705 _diffrn_reflns_point_group_measured_fraction_max 0.705 _diffrn_reflns_theta_full 66.576 _diffrn_reflns_theta_max 66.576 _diffrn_reflns_theta_min 1.856 _exptl_absorpt_coefficient_mu 5.408 _exptl_absorpt_correction_T_max 0.7531 _exptl_absorpt_correction_T_min 0.3484 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1170 before and 0.0703 after correction. The Ratio of minimum to maximum transmission is 0.4626. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colorless _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.139 _exptl_crystal_description plate _exptl_crystal_F_000 2008 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CHCl3/EtOH' _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.09 _refine_diff_density_max 2.178 _refine_diff_density_min -5.342 _refine_diff_density_rms 0.324 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.156 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 482 _refine_ls_number_reflns 6720 _refine_ls_number_restraints 368 _refine_ls_restrained_S_all 1.126 _refine_ls_R_factor_all 0.2569 _refine_ls_R_factor_gt 0.2477 _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^)+(0.0002P)^2^+1200.1409P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.5687 _refine_ls_wR_factor_ref 0.5722 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5966 _reflns_number_total 6720 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d3ce00818e2.cif _cod_data_source_block 30220_gkw_w_2_0m1_a_pl _cod_database_code 7247665 _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_max 0.642 _shelx_estimated_absorpt_t_min 0.563 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances C14-C13 = C14-C15 = C16-C15 = C16-C17 = C18-C17 = C18-C19 = C20-C19 = C20-C21 = C21-C22 = C23-C22 = C24-C23 = C37-C38 = C38-C39 = C39-C40 = C41-C40 = C42- C41 = C42-C43 = C44-C43 = C44-C45 = C46-C45 = C47-C46 = C48-C47 = C36-C35 = C34-C35 = C34-C33 = C33-C32 = C31-C32 = C30-C31 = C29-C30 = C28-C29 = C27-C28 = C26-C27 = C25-C26 = C1-C2 = C2-C3 = C3-C4 = C4-C5 = C5-C6 = C6-C7 = C7-C8 = C8-C9 = C9-C10 = C11-C10 = C12-C11 1.53 with sigma of 0.01 Sn1-S2 \\sim Sn1-S1 \\sim Sn1-S3 \\sim Sn1-S4 with sigma of 0.02 S3-C36 \\sim S4-C37 \\sim S2-C13 \\sim S1-C12 with sigma of 0.02 3. Uiso/Uaniso restraints and constraints Uanis(C48) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(S2) \\sim Ueq, Uanis(S4) \\sim Ueq, Uanis(S3) \\sim Ueq, Uanis(S1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(C36) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002 4.a Secondary CH2 refined with riding coordinates: C10(H10A,H10B), C11(H11A,H11B), C35(H35A,H35B), C32(H32A,H32B), C31(H31A, H31B), C12(H12A,H12B), C33(H33A,H33B), C34(H34A,H34B), C9(H9A,H9B), C8(H8A, H8B), C40(H40A,H40B), C39(H39A,H39B), C30(H30A,H30B), C38(H38A,H38B), C17(H17A, H17B), C41(H41A,H41B), C7(H7A,H7B), C43(H43A,H43B), C37(H37A,H37B), C19(H19A, H19B), C18(H18A,H18B), C15(H15A,H15B), C45(H45A,H45B), C42(H42A,H42B), C6(H6A, H6B), C16(H16A,H16B), C5(H5A,H5B), C36(H36A,H36B), C29(H29A,H29B), C28(H28A, H28B), C44(H44A,H44B), C22(H22A,H22B), C21(H21A,H21B), C23(H23A,H23B), C13(H13A,H13B), C20(H20A,H20B), C27(H27A,H27B), C26(H26A,H26B), C4(H4A,H4B), C14(H14A,H14B), C3(H3A,H3B), C46(H46A,H46B), C47(H47A,H47B), C2(H2A,H2B) 4.b Idealised Me refined as rotating group: C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C1(H1A,H1B,H1C), C48(H48A,H48B,H48C) ; _shelx_res_file ; TITL 30220_GKW_W_2_0m1_a.res in Pc New:P21/c 30220_gkw_w_2_0m1_a_pl.res created by SHELXL-2018/3 at 19:26:06 on 13-Mar-2023 CELL 1.54178 71.41 8.12 9.297 90 91.38 90 ZERR 4 0.1 0.011 0.014 0 0.04 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H S Sn UNIT 192 400 16 4 SADI Sn1 S2 Sn1 S1 Sn1 S3 Sn1 S4 SADI S3 C36 S4 C37 S2 C13 S1 C12 DFIX 1.53 0.01 C14 C13 C14 C15 C16 C15 C16 C17 C18 C17 C18 C19 C20 C19 C20 = C21 C21 C22 C23 C22 C24 C23 C37 C38 C38 C39 C39 C40 C41 C40 C42 C41 C42 C43 = C44 C43 C44 C45 C46 C45 C47 C46 C48 C47 C36 C35 C34 C35 C34 C33 C33 C32 C31 = C32 C30 C31 C29 C30 C28 C29 C27 C28 C26 C27 C25 C26 C1 C2 C2 C3 C3 C4 C4 C5 = C5 C6 C6 C7 C7 C8 C8 C9 C9 C10 C11 C10 C12 C11 ISOR 0.01 0.02 C48 C47 C46 C45 C44 C43 C42 C41 C40 C39 C38 C37 C24 C23 C22 = C21 C20 C19 C18 C17 C16 C15 C14 C13 C36 C35 C34 C33 C32 C31 C30 C29 C28 C27 = C26 C25 C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C12 ISOR 0.01 0.02 S2 S4 S3 S1 ISOR 0.001 0.002 C36 L.S. 99 PLAN 10 SIZE 0.12 0.11 0.09 TEMP -113 CONF BOND $H MORE -1 fmap 2 acta SHEL 999 0.84 REM REM REM WGHT 0.000200 1200.140869 FVAR 0.22929 SN1 4 0.250409 0.939409 0.347194 11.00000 0.01988 0.03360 = 0.02814 -0.00281 0.00029 -0.00074 S2 3 0.265817 1.102719 0.532324 11.00000 0.03645 0.04678 = 0.01511 0.00379 0.00857 -0.00234 S3 3 0.234515 0.722687 0.475865 11.00000 0.02773 0.03382 = 0.04065 0.00049 0.00383 -0.00185 S1 3 0.227759 1.114391 0.221217 11.00000 0.02984 0.03341 = 0.01606 0.00880 0.00299 0.00263 S4 3 0.273129 0.819363 0.190280 11.00000 0.02491 0.04188 = 0.04290 -0.00303 0.00127 0.00284 C10 1 0.174068 1.123756 0.379947 11.00000 0.01554 0.01430 = 0.01702 0.00555 0.00369 -0.00069 AFIX 23 H10A 2 0.174739 1.017764 0.432442 11.00000 -1.20000 H10B 2 0.175703 1.213728 0.451007 11.00000 -1.20000 AFIX 0 C11 1 0.189882 1.131440 0.271535 11.00000 0.02430 0.02762 = 0.02279 0.00472 -0.00644 0.00175 AFIX 23 H11A 2 0.188147 1.044125 0.198098 11.00000 -1.20000 H11B 2 0.189758 1.239476 0.222169 11.00000 -1.20000 AFIX 0 C35 1 0.208295 0.606528 0.269559 11.00000 0.03162 0.03042 = 0.03149 -0.00448 -0.00457 -0.00004 AFIX 23 H35A 2 0.208673 0.716515 0.223772 11.00000 -1.20000 H35B 2 0.205541 0.525112 0.192658 11.00000 -1.20000 AFIX 0 C32 1 0.155548 0.622568 0.411667 11.00000 0.03237 0.03243 = 0.03332 0.00089 -0.00537 -0.00181 AFIX 23 H32A 2 0.156599 0.713463 0.482373 11.00000 -1.20000 H32B 2 0.155764 0.517334 0.465453 11.00000 -1.20000 AFIX 0 C31 1 0.136938 0.637733 0.327587 11.00000 0.02452 0.02586 = 0.02766 0.00291 -0.00536 0.00151 AFIX 23 H31A 2 0.136649 0.744157 0.275627 11.00000 -1.20000 H31B 2 0.136086 0.548539 0.255127 11.00000 -1.20000 AFIX 0 C12 1 0.208567 1.107052 0.353220 11.00000 0.01787 0.02854 = 0.01823 0.00529 0.00253 -0.00220 AFIX 23 H12A 2 0.208646 0.999472 0.403339 11.00000 -1.20000 H12B 2 0.210359 1.194976 0.426028 11.00000 -1.20000 AFIX 0 C33 1 0.172268 0.628555 0.312198 11.00000 0.03351 0.03713 = 0.03969 0.00212 0.00030 0.00028 AFIX 23 H33A 2 0.171966 0.736679 0.262990 11.00000 -1.20000 H33B 2 0.170205 0.543546 0.237145 11.00000 -1.20000 AFIX 0 C34 1 0.192101 0.604373 0.374812 11.00000 0.03491 0.03665 = 0.03817 0.00314 -0.01016 -0.00314 AFIX 23 H34A 2 0.192446 0.497621 0.426249 11.00000 -1.20000 H34B 2 0.194462 0.691658 0.447352 11.00000 -1.20000 AFIX 0 C9 1 0.154845 1.139880 0.304702 11.00000 0.02629 0.02842 = 0.02565 0.00060 0.00152 0.00097 AFIX 23 H9A 2 0.154264 1.246962 0.253876 11.00000 -1.20000 H9B 2 0.153565 1.051969 0.231340 11.00000 -1.20000 AFIX 0 C8 1 0.138291 1.128824 0.405478 11.00000 0.02724 0.03378 = 0.02856 0.00466 0.00172 -0.00228 AFIX 23 H8A 2 0.139483 1.217295 0.478395 11.00000 -1.20000 H8B 2 0.138884 1.022052 0.456794 11.00000 -1.20000 AFIX 0 C40 1 0.346244 0.720641 0.270225 11.00000 0.02562 0.02629 = 0.02399 -0.00440 -0.00169 0.00293 AFIX 23 H40A 2 0.347545 0.820081 0.209668 11.00000 -1.20000 H40B 2 0.345955 0.623754 0.205569 11.00000 -1.20000 AFIX 0 C39 1 0.327651 0.730211 0.348215 11.00000 0.02070 0.02286 = 0.02215 -0.00258 0.00012 0.00394 AFIX 23 H39A 2 0.328116 0.822608 0.417684 11.00000 -1.20000 H39B 2 0.325742 0.627138 0.402817 11.00000 -1.20000 AFIX 0 C30 1 0.120002 0.627781 0.424848 11.00000 0.03096 0.03094 = 0.03112 -0.00032 -0.00500 -0.00068 AFIX 23 H30A 2 0.120851 0.717173 0.497124 11.00000 -1.20000 H30B 2 0.120332 0.521526 0.477067 11.00000 -1.20000 AFIX 0 C38 1 0.311191 0.755644 0.241972 11.00000 0.02663 0.02552 = 0.02577 0.00049 0.00098 0.00071 AFIX 23 H38A 2 0.313831 0.850925 0.179190 11.00000 -1.20000 H38B 2 0.309767 0.656928 0.180179 11.00000 -1.20000 AFIX 0 C17 1 0.343957 1.229125 0.446209 11.00000 0.02827 0.02770 = 0.02243 0.00334 -0.00347 -0.00219 AFIX 23 H17A 2 0.345188 1.329480 0.506165 11.00000 -1.20000 H17B 2 0.343225 1.133571 0.511972 11.00000 -1.20000 AFIX 0 C41 1 0.363388 0.707419 0.371470 11.00000 0.02856 0.03047 = 0.03088 -0.00214 -0.00522 -0.00053 AFIX 23 H41A 2 0.363513 0.803724 0.436787 11.00000 -1.20000 H41B 2 0.362046 0.607578 0.431463 11.00000 -1.20000 AFIX 0 C7 1 0.119174 1.143916 0.328768 11.00000 0.02817 0.03350 = 0.03135 -0.00249 -0.00452 0.00124 AFIX 23 H7A 2 0.118563 1.251416 0.278638 11.00000 -1.20000 H7B 2 0.118126 1.056648 0.254647 11.00000 -1.20000 AFIX 0 C43 1 0.399160 0.692989 0.401147 11.00000 0.03028 0.03206 = 0.02966 -0.00089 -0.00256 0.00113 AFIX 23 H43A 2 0.397965 0.596574 0.465454 11.00000 -1.20000 H43B 2 0.399302 0.793333 0.461648 11.00000 -1.20000 AFIX 0 C37 1 0.292949 0.786141 0.320584 11.00000 0.02082 0.02142 = 0.01869 -0.00848 -0.00141 0.00293 AFIX 23 H37A 2 0.294394 0.884141 0.383221 11.00000 -1.20000 H37B 2 0.290197 0.690279 0.382385 11.00000 -1.20000 AFIX 0 C19 1 0.379974 1.203939 0.443736 11.00000 0.03115 0.03192 = 0.02120 0.00162 -0.00472 -0.00016 AFIX 23 H19A 2 0.380820 1.303606 0.504879 11.00000 -1.20000 H19B 2 0.379436 1.107622 0.508793 11.00000 -1.20000 AFIX 0 C18 1 0.361555 1.211653 0.356247 11.00000 0.02856 0.02594 = 0.02228 -0.00108 -0.00157 0.00026 AFIX 23 H18A 2 0.360390 1.110269 0.297565 11.00000 -1.20000 H18B 2 0.362124 1.306133 0.289189 11.00000 -1.20000 AFIX 0 C15 1 0.308096 1.259916 0.447303 11.00000 0.03287 0.03196 = 0.03143 0.00268 -0.00044 -0.00045 AFIX 23 H15A 2 0.306864 1.161631 0.509373 11.00000 -1.20000 H15B 2 0.309869 1.356530 0.511140 11.00000 -1.20000 AFIX 0 C45 1 0.435155 0.674441 0.419802 11.00000 0.02662 0.03168 = 0.02369 -0.00202 -0.00117 0.00208 AFIX 23 H45A 2 0.435563 0.773856 0.481442 11.00000 -1.20000 H45B 2 0.434405 0.576984 0.483388 11.00000 -1.20000 AFIX 0 C42 1 0.382226 0.699160 0.297037 11.00000 0.02731 0.02413 = 0.02891 -0.00195 -0.00250 0.00168 AFIX 23 H42A 2 0.383421 0.796741 0.234081 11.00000 -1.20000 H42B 2 0.382383 0.600111 0.234987 11.00000 -1.20000 AFIX 0 C6 1 0.102403 1.130465 0.427331 11.00000 0.03793 0.04089 = 0.04061 0.00141 0.00296 -0.00089 AFIX 23 H6A 2 0.103136 1.219465 0.500027 11.00000 -1.20000 H6B 2 0.102997 1.023861 0.478912 11.00000 -1.20000 AFIX 0 C16 1 0.325638 1.239770 0.357157 11.00000 0.02891 0.03109 = 0.03109 0.00037 -0.00634 -0.00214 AFIX 23 H16A 2 0.326441 1.334270 0.290307 11.00000 -1.20000 H16B 2 0.324299 1.138601 0.298379 11.00000 -1.20000 AFIX 0 C5 1 0.083670 1.142729 0.344350 11.00000 0.03770 0.04622 = 0.04823 -0.00188 -0.00463 0.00060 AFIX 23 H5A 2 0.083024 1.053334 0.271991 11.00000 -1.20000 H5B 2 0.083252 1.248799 0.291867 11.00000 -1.20000 AFIX 0 C36 1 0.227806 0.569062 0.334322 11.00000 0.01437 0.01432 = 0.01427 -0.00008 0.00046 -0.00008 AFIX 23 H36A 2 0.237131 0.571215 0.257253 11.00000 -1.20000 H36B 2 0.227851 0.457287 0.376859 11.00000 -1.20000 AFIX 0 C29 1 0.101345 0.642320 0.341323 11.00000 0.03750 0.04472 = 0.04719 0.00162 -0.00135 -0.00211 AFIX 23 H29A 2 0.100914 0.748863 0.289580 11.00000 -1.20000 H29B 2 0.100439 0.553105 0.268911 11.00000 -1.20000 AFIX 0 C28 1 0.084678 0.631272 0.441102 11.00000 0.03804 0.04483 = 0.04966 -0.00073 -0.00205 0.00097 AFIX 23 H28A 2 0.085398 0.722638 0.511525 11.00000 -1.20000 H28B 2 0.085379 0.526393 0.495263 11.00000 -1.20000 AFIX 0 C44 1 0.417655 0.681029 0.321581 11.00000 0.02355 0.02894 = 0.02214 -0.00372 -0.00080 0.00184 AFIX 23 H44A 2 0.417333 0.580963 0.260736 11.00000 -1.20000 H44B 2 0.418665 0.777308 0.256900 11.00000 -1.20000 AFIX 0 C22 1 0.433480 1.176736 0.365614 11.00000 0.03581 0.04187 = 0.04151 0.00068 -0.00142 -0.00325 AFIX 23 H22A 2 0.432460 1.080079 0.300995 11.00000 -1.20000 H22B 2 0.434039 1.276098 0.304160 11.00000 -1.20000 AFIX 0 C21 1 0.415697 1.186056 0.453719 11.00000 0.02883 0.03332 = 0.02966 0.00133 0.00148 -0.00177 AFIX 23 H21A 2 0.416217 1.285766 0.514963 11.00000 -1.20000 H21B 2 0.415147 1.088896 0.517807 11.00000 -1.20000 AFIX 0 C23 1 0.451894 1.163668 0.452234 11.00000 0.04125 0.04544 = 0.04482 0.00213 0.00107 -0.00028 AFIX 23 H23A 2 0.451504 1.063350 0.512605 11.00000 -1.20000 H23B 2 0.452944 1.259644 0.517601 11.00000 -1.20000 AFIX 0 C13 1 0.270787 1.295468 0.431111 11.00000 0.04644 0.04921 = 0.05115 0.00297 -0.00144 -0.00352 AFIX 23 H13A 2 0.260872 1.313598 0.356532 11.00000 -1.20000 H13B 2 0.270800 1.390602 0.497713 11.00000 -1.20000 AFIX 0 C20 1 0.397948 1.191643 0.358234 11.00000 0.03867 0.04409 = 0.04376 0.00032 -0.00269 -0.00039 AFIX 23 H20A 2 0.398672 1.287584 0.292894 11.00000 -1.20000 H20B 2 0.397391 1.091048 0.298119 11.00000 -1.20000 AFIX 0 C27 1 0.065913 0.640016 0.358399 11.00000 0.04113 0.04623 = 0.04786 -0.00166 0.00141 -0.00072 AFIX 23 H27A 2 0.065418 0.744139 0.303041 11.00000 -1.20000 H27B 2 0.065271 0.548043 0.288551 11.00000 -1.20000 AFIX 0 C26 1 0.048775 0.631487 0.453678 11.00000 0.05152 0.05595 = 0.05818 -0.00022 -0.00178 0.00169 AFIX 23 H26A 2 0.048771 0.730250 0.516115 11.00000 -1.20000 H26B 2 0.050109 0.534063 0.517123 11.00000 -1.20000 AFIX 0 C4 1 0.066453 1.131287 0.438835 11.00000 0.04093 0.04409 = 0.04754 -0.00217 -0.00384 -0.00093 AFIX 23 H4A 2 0.066951 1.026411 0.493096 11.00000 -1.20000 H4B 2 0.066846 1.222493 0.509510 11.00000 -1.20000 AFIX 0 C14 1 0.289820 1.282378 0.360197 11.00000 0.04025 0.04793 = 0.04791 0.00034 -0.00205 -0.00178 AFIX 23 H14A 2 0.291309 1.383196 0.301694 11.00000 -1.20000 H14B 2 0.288955 1.189069 0.291820 11.00000 -1.20000 AFIX 0 C3 1 0.047962 1.139623 0.352589 11.00000 0.05215 0.05627 = 0.06329 -0.00093 -0.00366 -0.00052 AFIX 23 H3A 2 0.047959 1.239877 0.291990 11.00000 -1.20000 H3B 2 0.047133 1.043174 0.287609 11.00000 -1.20000 AFIX 0 C46 1 0.453149 0.664981 0.334129 11.00000 0.03685 0.04356 = 0.04277 0.00113 -0.00493 -0.00265 AFIX 23 H46A 2 0.453515 0.759570 0.267068 11.00000 -1.20000 H46B 2 0.452921 0.562955 0.275815 11.00000 -1.20000 AFIX 0 C47 1 0.470947 0.666240 0.429133 11.00000 0.03834 0.04471 = 0.04295 0.00216 -0.00423 0.00070 AFIX 23 H47A 2 0.471384 0.770506 0.484305 11.00000 -1.20000 H47B 2 0.470245 0.574745 0.499177 11.00000 -1.20000 AFIX 0 C24 1 0.469377 1.156755 0.360569 11.00000 0.03794 0.05304 = 0.05725 -0.00224 -0.00560 -0.00083 AFIX 137 H24A 2 0.470048 1.256467 0.301529 11.00000 -1.50000 H24B 2 0.468732 1.059759 0.297920 11.00000 -1.50000 H24C 2 0.480553 1.149609 0.423526 11.00000 -1.50000 AFIX 0 C2 1 0.030667 1.142501 0.446456 11.00000 0.03662 0.04404 = 0.04537 -0.00209 0.00216 -0.00078 AFIX 23 H2A 2 0.030873 1.243944 0.505544 11.00000 -1.20000 H2B 2 0.031123 1.047017 0.512663 11.00000 -1.20000 AFIX 0 C25 1 0.029771 0.621090 0.374324 11.00000 0.04145 0.05573 = 0.05688 -0.00440 0.00545 0.00320 AFIX 137 H25A 2 0.029642 0.696486 0.291996 11.00000 -1.50000 H25B 2 0.019822 0.651920 0.439942 11.00000 -1.50000 H25C 2 0.027685 0.508210 0.340250 11.00000 -1.50000 AFIX 0 C1 1 0.012395 1.136667 0.357138 11.00000 0.05627 0.06918 = 0.08096 -0.00004 -0.01363 -0.00734 AFIX 137 H1A 2 0.012853 1.044811 0.288940 11.00000 -1.50000 H1B 2 0.010801 1.240256 0.304156 11.00000 -1.50000 H1C 2 0.001831 1.121199 0.421125 11.00000 -1.50000 AFIX 0 C48 1 0.489118 0.649384 0.346522 11.00000 0.05373 0.07355 = 0.07694 0.00351 -0.00667 -0.00550 AFIX 137 H48A 2 0.489560 0.734688 0.272113 11.00000 -1.50000 H48B 2 0.489574 0.540464 0.301339 11.00000 -1.50000 H48C 2 0.499858 0.662203 0.413192 11.00000 -1.50000 AFIX 0 HKLF 4 1 -1 0 0 0 1 0 0 0 -1 REM 30220_GKW_W_2_0m1_a.res in Pc New:P21/c REM wR2 = 0.5722, GooF = S = 1.156, Restrained GooF = 1.126 for all data REM R1 = 0.2477 for 5966 Fo > 4sig(Fo) and 0.2569 for all 6720 data REM 482 parameters refined using 368 restraints END WGHT 0.0002 1199.9541 REM Highest difference peak 2.178, deepest hole -5.342, 1-sigma level 0.324 Q1 1 0.2529 0.9372 0.4510 11.00000 0.05 2.18 Q2 1 0.2496 0.9249 0.5564 11.00000 0.05 2.11 Q3 1 0.2511 1.4654 0.4179 11.00000 0.05 2.06 Q4 1 0.2501 0.6556 0.4787 11.00000 0.05 1.98 Q5 1 0.2393 0.9327 0.2084 11.00000 0.05 1.87 Q6 1 0.2386 0.9456 0.3542 11.00000 0.05 1.80 Q7 1 0.2315 0.3470 0.3463 11.00000 0.05 1.66 Q8 1 0.2691 1.4059 0.6599 11.00000 0.05 1.64 Q9 1 0.2500 1.4783 0.5183 11.00000 0.05 1.63 Q10 1 0.2549 0.7937 0.4603 11.00000 0.05 1.61 ; _shelx_res_checksum 66261 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 Sn1 Sn 0.25041(3) 0.9394(3) 0.3472(3) 0.0272(7) Uani 1 1 d D . . . . S2 S 0.26582(12) 1.1027(12) 0.5323(9) 0.033(2) Uani 1 1 d D U . . . S3 S 0.23451(12) 0.7227(11) 0.4759(10) 0.034(2) Uani 1 1 d D U . . . S1 S 0.22776(11) 1.1144(11) 0.2212(9) 0.0264(19) Uani 1 1 d D U . . . S4 S 0.27313(11) 0.8194(13) 0.1903(10) 0.037(2) Uani 1 1 d D U . . . C10 C 0.1741(3) 1.124(4) 0.380(3) 0.016(6) Uani 1 1 d D U . . . H10A H 0.174739 1.017764 0.432442 0.019 Uiso 1 1 calc R U . . . H10B H 0.175703 1.213728 0.451007 0.019 Uiso 1 1 calc R U . . . C11 C 0.1899(3) 1.131(5) 0.272(3) 0.025(7) Uani 1 1 d D U . . . H11A H 0.188147 1.044125 0.198098 0.030 Uiso 1 1 calc R U . . . H11B H 0.189758 1.239476 0.222169 0.030 Uiso 1 1 calc R U . . . C35 C 0.2083(3) 0.607(5) 0.270(3) 0.031(8) Uani 1 1 d D U . . . H35A H 0.208673 0.716515 0.223772 0.038 Uiso 1 1 calc R U . . . H35B H 0.205541 0.525112 0.192658 0.038 Uiso 1 1 calc R U . . . C32 C 0.1555(3) 0.623(5) 0.412(3) 0.033(8) Uani 1 1 d D U . . . H32A H 0.156599 0.713463 0.482373 0.039 Uiso 1 1 calc R U . . . H32B H 0.155764 0.517334 0.465453 0.039 Uiso 1 1 calc R U . . . C31 C 0.1369(3) 0.638(5) 0.328(3) 0.026(8) Uani 1 1 d D U . . . H31A H 0.136649 0.744157 0.275627 0.031 Uiso 1 1 calc R U . . . H31B H 0.136086 0.548539 0.255127 0.031 Uiso 1 1 calc R U . . . C12 C 0.2086(3) 1.107(4) 0.353(3) 0.022(7) Uani 1 1 d D U . . . H12A H 0.208646 0.999472 0.403339 0.026 Uiso 1 1 calc R U . . . H12B H 0.210359 1.194976 0.426028 0.026 Uiso 1 1 calc R U . . . C33 C 0.1723(3) 0.629(5) 0.312(3) 0.037(9) Uani 1 1 d D U . . . H33A H 0.171966 0.736679 0.262990 0.044 Uiso 1 1 calc R U . . . H33B H 0.170205 0.543546 0.237145 0.044 Uiso 1 1 calc R U . . . C34 C 0.1921(3) 0.604(5) 0.375(3) 0.037(9) Uani 1 1 d D U . . . H34A H 0.192446 0.497621 0.426249 0.044 Uiso 1 1 calc R U . . . H34B H 0.194462 0.691658 0.447352 0.044 Uiso 1 1 calc R U . . . C9 C 0.1548(3) 1.140(5) 0.305(3) 0.027(8) Uani 1 1 d D U . . . H9A H 0.154264 1.246962 0.253876 0.032 Uiso 1 1 calc R U . . . H9B H 0.153565 1.051969 0.231340 0.032 Uiso 1 1 calc R U . . . C8 C 0.1383(3) 1.129(5) 0.405(3) 0.030(8) Uani 1 1 d D U . . . H8A H 0.139483 1.217295 0.478395 0.036 Uiso 1 1 calc R U . . . H8B H 0.138884 1.022052 0.456794 0.036 Uiso 1 1 calc R U . . . C40 C 0.3462(3) 0.721(5) 0.270(3) 0.025(7) Uani 1 1 d D U . . . H40A H 0.347545 0.820081 0.209668 0.030 Uiso 1 1 calc R U . . . H40B H 0.345955 0.623754 0.205569 0.030 Uiso 1 1 calc R U . . . C39 C 0.3277(3) 0.730(4) 0.348(3) 0.022(7) Uani 1 1 d D U . . . H39A H 0.328116 0.822608 0.417684 0.026 Uiso 1 1 calc R U . . . H39B H 0.325742 0.627138 0.402817 0.026 Uiso 1 1 calc R U . . . C30 C 0.1200(3) 0.628(5) 0.425(3) 0.031(8) Uani 1 1 d D U . . . H30A H 0.120851 0.717173 0.497124 0.037 Uiso 1 1 calc R U . . . H30B H 0.120332 0.521526 0.477067 0.037 Uiso 1 1 calc R U . . . C38 C 0.3112(3) 0.756(5) 0.242(3) 0.026(8) Uani 1 1 d D U . . . H38A H 0.313831 0.850925 0.179190 0.031 Uiso 1 1 calc R U . . . H38B H 0.309767 0.656928 0.180179 0.031 Uiso 1 1 calc R U . . . C17 C 0.3440(3) 1.229(5) 0.446(3) 0.026(8) Uani 1 1 d D U . . . H17A H 0.345188 1.329480 0.506165 0.031 Uiso 1 1 calc R U . . . H17B H 0.343225 1.133571 0.511972 0.031 Uiso 1 1 calc R U . . . C41 C 0.3634(3) 0.707(5) 0.371(3) 0.030(8) Uani 1 1 d D U . . . H41A H 0.363513 0.803724 0.436787 0.036 Uiso 1 1 calc R U . . . H41B H 0.362046 0.607578 0.431463 0.036 Uiso 1 1 calc R U . . . C7 C 0.1192(3) 1.144(5) 0.329(3) 0.031(8) Uani 1 1 d D U . . . H7A H 0.118563 1.251416 0.278638 0.037 Uiso 1 1 calc R U . . . H7B H 0.118126 1.056648 0.254647 0.037 Uiso 1 1 calc R U . . . C43 C 0.3992(3) 0.693(5) 0.401(3) 0.031(8) Uani 1 1 d D U . . . H43A H 0.397965 0.596574 0.465454 0.037 Uiso 1 1 calc R U . . . H43B H 0.399302 0.793333 0.461648 0.037 Uiso 1 1 calc R U . . . C37 C 0.2929(3) 0.786(4) 0.321(3) 0.020(7) Uani 1 1 d D U . . . H37A H 0.294394 0.884141 0.383221 0.024 Uiso 1 1 calc R U . . . H37B H 0.290197 0.690279 0.382385 0.024 Uiso 1 1 calc R U . . . C19 C 0.3800(3) 1.204(5) 0.444(3) 0.028(8) Uani 1 1 d D U . . . H19A H 0.380820 1.303606 0.504879 0.034 Uiso 1 1 calc R U . . . H19B H 0.379436 1.107622 0.508793 0.034 Uiso 1 1 calc R U . . . C18 C 0.3616(3) 1.212(5) 0.356(3) 0.026(8) Uani 1 1 d D U . . . H18A H 0.360390 1.110269 0.297565 0.031 Uiso 1 1 calc R U . . . H18B H 0.362124 1.306133 0.289189 0.031 Uiso 1 1 calc R U . . . C15 C 0.3081(3) 1.260(5) 0.447(3) 0.032(8) Uani 1 1 d D U . . . H15A H 0.306864 1.161631 0.509373 0.039 Uiso 1 1 calc R U . . . H15B H 0.309869 1.356530 0.511140 0.039 Uiso 1 1 calc R U . . . C45 C 0.4352(3) 0.674(5) 0.420(3) 0.027(8) Uani 1 1 d D U . . . H45A H 0.435563 0.773856 0.481442 0.033 Uiso 1 1 calc R U . . . H45B H 0.434405 0.576984 0.483388 0.033 Uiso 1 1 calc R U . . . C42 C 0.3822(3) 0.699(5) 0.297(3) 0.027(8) Uani 1 1 d D U . . . H42A H 0.383421 0.796741 0.234081 0.032 Uiso 1 1 calc R U . . . H42B H 0.382383 0.600111 0.234987 0.032 Uiso 1 1 calc R U . . . C6 C 0.1024(3) 1.130(6) 0.427(3) 0.040(10) Uani 1 1 d D U . . . H6A H 0.103136 1.219465 0.500027 0.048 Uiso 1 1 calc R U . . . H6B H 0.102997 1.023861 0.478912 0.048 Uiso 1 1 calc R U . . . C16 C 0.3256(3) 1.240(5) 0.357(3) 0.030(8) Uani 1 1 d D U . . . H16A H 0.326441 1.334270 0.290307 0.037 Uiso 1 1 calc R U . . . H16B H 0.324299 1.138601 0.298379 0.037 Uiso 1 1 calc R U . . . C5 C 0.0837(4) 1.143(6) 0.344(4) 0.044(10) Uani 1 1 d D U . . . H5A H 0.083024 1.053334 0.271991 0.053 Uiso 1 1 calc R U . . . H5B H 0.083252 1.248799 0.291867 0.053 Uiso 1 1 calc R U . . . C36 C 0.2278(3) 0.569(3) 0.334(3) 0.014(6) Uani 1 1 d D U . . . H36A H 0.237131 0.571215 0.257253 0.017 Uiso 1 1 calc R U . . . H36B H 0.227851 0.457287 0.376859 0.017 Uiso 1 1 calc R U . . . C29 C 0.1013(3) 0.642(6) 0.341(4) 0.043(10) Uani 1 1 d D U . . . H29A H 0.100914 0.748863 0.289580 0.052 Uiso 1 1 calc R U . . . H29B H 0.100439 0.553105 0.268911 0.052 Uiso 1 1 calc R U . . . C28 C 0.0847(4) 0.631(6) 0.441(4) 0.044(10) Uani 1 1 d D U . . . H28A H 0.085398 0.722638 0.511525 0.053 Uiso 1 1 calc R U . . . H28B H 0.085379 0.526393 0.495263 0.053 Uiso 1 1 calc R U . . . C44 C 0.4177(3) 0.681(5) 0.322(3) 0.025(7) Uani 1 1 d D U . . . H44A H 0.417333 0.580963 0.260736 0.030 Uiso 1 1 calc R U . . . H44B H 0.418665 0.777308 0.256900 0.030 Uiso 1 1 calc R U . . . C22 C 0.4335(3) 1.177(5) 0.366(3) 0.040(9) Uani 1 1 d D U . . . H22A H 0.432460 1.080079 0.300995 0.048 Uiso 1 1 calc R U . . . H22B H 0.434039 1.276098 0.304160 0.048 Uiso 1 1 calc R U . . . C21 C 0.4157(3) 1.186(5) 0.454(3) 0.031(8) Uani 1 1 d D U . . . H21A H 0.416217 1.285766 0.514963 0.037 Uiso 1 1 calc R U . . . H21B H 0.415147 1.088896 0.517807 0.037 Uiso 1 1 calc R U . . . C23 C 0.4519(4) 1.164(6) 0.452(4) 0.044(10) Uani 1 1 d D U . . . H23A H 0.451504 1.063350 0.512605 0.053 Uiso 1 1 calc R U . . . H23B H 0.452944 1.259644 0.517601 0.053 Uiso 1 1 calc R U . . . C13 C 0.2708(5) 1.295(4) 0.431(4) 0.049(11) Uani 1 1 d D U . . . H13A H 0.260872 1.313598 0.356532 0.059 Uiso 1 1 calc R U . . . H13B H 0.270800 1.390602 0.497713 0.059 Uiso 1 1 calc R U . . . C20 C 0.3979(3) 1.192(6) 0.358(3) 0.042(10) Uani 1 1 d D U . . . H20A H 0.398672 1.287584 0.292894 0.051 Uiso 1 1 calc R U . . . H20B H 0.397391 1.091048 0.298119 0.051 Uiso 1 1 calc R U . . . C27 C 0.0659(4) 0.640(6) 0.358(4) 0.045(10) Uani 1 1 d D U . . . H27A H 0.065418 0.744139 0.303041 0.054 Uiso 1 1 calc R U . . . H27B H 0.065271 0.548043 0.288551 0.054 Uiso 1 1 calc R U . . . C26 C 0.0488(4) 0.631(6) 0.454(4) 0.055(12) Uani 1 1 d D U . . . H26A H 0.048771 0.730250 0.516115 0.066 Uiso 1 1 calc R U . . . H26B H 0.050109 0.534063 0.517123 0.066 Uiso 1 1 calc R U . . . C4 C 0.0665(4) 1.131(6) 0.439(4) 0.044(10) Uani 1 1 d D U . . . H4A H 0.066951 1.026411 0.493096 0.053 Uiso 1 1 calc R U . . . H4B H 0.066846 1.222493 0.509510 0.053 Uiso 1 1 calc R U . . . C14 C 0.2898(4) 1.282(6) 0.360(4) 0.045(10) Uani 1 1 d D U . . . H14A H 0.291309 1.383196 0.301694 0.054 Uiso 1 1 calc R U . . . H14B H 0.288955 1.189069 0.291820 0.054 Uiso 1 1 calc R U . . . C3 C 0.0480(4) 1.140(7) 0.353(4) 0.057(12) Uani 1 1 d D U . . . H3A H 0.047959 1.239877 0.291990 0.069 Uiso 1 1 calc R U . . . H3B H 0.047133 1.043174 0.287609 0.069 Uiso 1 1 calc R U . . . C46 C 0.4531(3) 0.665(6) 0.334(3) 0.041(10) Uani 1 1 d D U . . . H46A H 0.453515 0.759570 0.267068 0.049 Uiso 1 1 calc R U . . . H46B H 0.452921 0.562955 0.275815 0.049 Uiso 1 1 calc R U . . . C47 C 0.4709(4) 0.666(6) 0.429(4) 0.042(10) Uani 1 1 d D U . . . H47A H 0.471384 0.770506 0.484305 0.051 Uiso 1 1 calc R U . . . H47B H 0.470245 0.574745 0.499177 0.051 Uiso 1 1 calc R U . . . C24 C 0.4694(5) 1.157(6) 0.361(4) 0.050(11) Uani 1 1 d D U . . . H24A H 0.470048 1.256467 0.301529 0.074 Uiso 1 1 calc R U . . . H24B H 0.468732 1.059759 0.297920 0.074 Uiso 1 1 calc R U . . . H24C H 0.480553 1.149609 0.423526 0.074 Uiso 1 1 calc R U . . . C2 C 0.0307(4) 1.143(6) 0.446(4) 0.042(10) Uani 1 1 d D U . . . H2A H 0.030873 1.243944 0.505544 0.050 Uiso 1 1 calc R U . . . H2B H 0.031123 1.047017 0.512663 0.050 Uiso 1 1 calc R U . . . C25 C 0.0298(5) 0.621(6) 0.374(5) 0.051(11) Uani 1 1 d D U . . . H25A H 0.029642 0.696486 0.291996 0.077 Uiso 1 1 calc R U . . . H25B H 0.019822 0.651920 0.439942 0.077 Uiso 1 1 calc R U . . . H25C H 0.027685 0.508210 0.340250 0.077 Uiso 1 1 calc R U . . . C1 C 0.0124(6) 1.137(7) 0.357(6) 0.069(14) Uani 1 1 d D U . . . H1A H 0.012853 1.044811 0.288940 0.104 Uiso 1 1 calc R U . . . H1B H 0.010801 1.240256 0.304156 0.104 Uiso 1 1 calc R U . . . H1C H 0.001831 1.121199 0.421125 0.104 Uiso 1 1 calc R U . . . C48 C 0.4891(5) 0.649(7) 0.347(5) 0.068(14) Uani 1 1 d D U . . . H48A H 0.489560 0.734688 0.272113 0.102 Uiso 1 1 calc R U . . . H48B H 0.489574 0.540464 0.301339 0.102 Uiso 1 1 calc R U . . . H48C H 0.499858 0.662203 0.413192 0.102 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 Sn1 0.0199(10) 0.0336(15) 0.0281(12) -0.0028(11) 0.0003(8) -0.0007(9) S2 0.036(4) 0.047(5) 0.015(4) 0.004(4) 0.009(3) -0.002(4) S3 0.028(4) 0.034(5) 0.041(5) 0.000(4) 0.004(4) -0.002(4) S1 0.030(4) 0.033(5) 0.016(4) 0.009(4) 0.003(3) 0.003(3) S4 0.025(4) 0.042(5) 0.043(5) -0.003(4) 0.001(4) 0.003(4) C10 0.016(9) 0.014(10) 0.017(10) 0.006(8) 0.004(8) -0.001(8) C11 0.024(10) 0.028(11) 0.023(10) 0.005(9) -0.006(8) 0.002(8) C35 0.032(11) 0.030(12) 0.031(11) -0.004(9) -0.005(9) 0.000(9) C32 0.032(11) 0.032(12) 0.033(11) 0.001(9) -0.005(9) -0.002(9) C31 0.025(10) 0.026(11) 0.028(11) 0.003(9) -0.005(8) 0.002(8) C12 0.018(9) 0.029(11) 0.018(10) 0.005(9) 0.003(8) -0.002(8) C33 0.034(11) 0.037(12) 0.040(12) 0.002(9) 0.000(9) 0.000(9) C34 0.035(11) 0.037(12) 0.038(12) 0.003(9) -0.010(9) -0.003(9) C9 0.026(10) 0.028(11) 0.026(11) 0.001(9) 0.002(8) 0.001(8) C8 0.027(10) 0.034(12) 0.029(11) 0.005(9) 0.002(9) -0.002(9) C40 0.026(10) 0.026(11) 0.024(11) -0.004(9) -0.002(8) 0.003(8) C39 0.021(10) 0.023(11) 0.022(10) -0.003(9) 0.000(8) 0.004(8) C30 0.031(11) 0.031(12) 0.031(11) 0.000(9) -0.005(9) -0.001(9) C38 0.027(10) 0.026(11) 0.026(11) 0.000(9) 0.001(8) 0.001(8) C17 0.028(10) 0.028(11) 0.022(10) 0.003(9) -0.003(8) -0.002(8) C41 0.029(11) 0.030(12) 0.031(11) -0.002(9) -0.005(9) -0.001(9) C7 0.028(11) 0.034(12) 0.031(11) -0.002(9) -0.005(9) 0.001(9) C43 0.030(11) 0.032(12) 0.030(11) -0.001(9) -0.003(9) 0.001(9) C37 0.021(10) 0.021(11) 0.019(10) -0.008(8) -0.001(8) 0.003(8) C19 0.031(11) 0.032(12) 0.021(11) 0.002(9) -0.005(8) 0.000(9) C18 0.029(10) 0.026(11) 0.022(11) -0.001(9) -0.002(8) 0.000(8) C15 0.033(11) 0.032(12) 0.031(11) 0.003(9) 0.000(9) 0.000(9) C45 0.027(10) 0.032(11) 0.024(11) -0.002(9) -0.001(8) 0.002(8) C42 0.027(10) 0.024(11) 0.029(11) -0.002(9) -0.003(8) 0.002(8) C6 0.038(12) 0.041(13) 0.041(12) 0.001(9) 0.003(9) -0.001(9) C16 0.029(11) 0.031(12) 0.031(11) 0.000(9) -0.006(9) -0.002(9) C5 0.038(12) 0.046(13) 0.048(13) -0.002(9) -0.005(9) 0.001(9) C36 0.014(6) 0.014(6) 0.014(6) -0.0001(10) 0.0005(10) -0.0001(10) C29 0.037(12) 0.045(13) 0.047(13) 0.002(9) -0.001(9) -0.002(9) C28 0.038(12) 0.045(13) 0.050(13) -0.001(9) -0.002(9) 0.001(9) C44 0.024(10) 0.029(11) 0.022(10) -0.004(9) -0.001(8) 0.002(8) C22 0.036(12) 0.042(13) 0.042(12) 0.001(9) -0.001(9) -0.003(9) C21 0.029(11) 0.033(12) 0.030(11) 0.001(9) 0.001(9) -0.002(9) C23 0.041(12) 0.045(13) 0.045(13) 0.002(9) 0.001(9) 0.000(9) C13 0.046(13) 0.049(14) 0.051(14) 0.003(9) -0.001(9) -0.004(9) C20 0.039(12) 0.044(13) 0.044(13) 0.000(9) -0.003(9) 0.000(9) C27 0.041(12) 0.046(13) 0.048(13) -0.002(9) 0.001(9) -0.001(9) C26 0.052(14) 0.056(15) 0.058(15) 0.000(10) -0.002(9) 0.002(9) C4 0.041(12) 0.044(13) 0.048(13) -0.002(9) -0.004(9) -0.001(9) C14 0.040(12) 0.048(13) 0.048(13) 0.000(9) -0.002(9) -0.002(9) C3 0.052(14) 0.056(15) 0.063(15) -0.001(10) -0.004(9) -0.001(9) C46 0.037(12) 0.044(13) 0.043(12) 0.001(9) -0.005(9) -0.003(9) C47 0.038(12) 0.045(13) 0.043(13) 0.002(9) -0.004(9) 0.001(9) C24 0.038(16) 0.053(19) 0.057(18) -0.002(16) -0.006(14) -0.001(14) C2 0.037(12) 0.044(13) 0.045(13) -0.002(9) 0.002(9) -0.001(9) C25 0.041(16) 0.056(19) 0.057(19) -0.004(16) 0.005(15) 0.003(15) C1 0.056(19) 0.07(2) 0.08(2) 0.000(17) -0.014(16) -0.007(16) C48 0.054(19) 0.07(2) 0.08(2) 0.004(17) -0.007(16) -0.006(16) 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' Sn Sn 0.0259 5.4591 '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 Sn1 S3 104.9(3) . . ? S2 Sn1 S1 108.0(3) . . ? S3 Sn1 S1 110.3(3) . . ? S4 Sn1 S2 110.5(3) . . ? S4 Sn1 S3 109.5(4) . . ? S4 Sn1 S1 113.2(3) . . ? C13 S2 Sn1 101.0(15) . . ? C36 S3 Sn1 104.6(10) . . ? C12 S1 Sn1 98.9(9) . . ? C37 S4 Sn1 100.2(9) . . ? H10A C10 H10B 108.0 . . ? C11 C10 H10A 109.4 . . ? C11 C10 H10B 109.4 . . ? C9 C10 H10A 109.4 . . ? C9 C10 H10B 109.4 . . ? C9 C10 C11 111.3(18) . . ? C10 C11 H11A 110.0 . . ? C10 C11 H11B 110.0 . . ? H11A C11 H11B 108.4 . . ? C12 C11 C10 108.4(17) . . ? C12 C11 H11A 110.0 . . ? C12 C11 H11B 110.0 . . ? H35A C35 H35B 107.4 . . ? C34 C35 H35A 108.3 . . ? C34 C35 H35B 108.3 . . ? C34 C35 C36 116(2) . . ? C36 C35 H35A 108.3 . . ? C36 C35 H35B 108.3 . . ? H32A C32 H32B 107.9 . . ? C31 C32 H32A 109.3 . . ? C31 C32 H32B 109.3 . . ? C33 C32 H32A 109.3 . . ? C33 C32 H32B 109.3 . . ? C33 C32 C31 112(2) . . ? C32 C31 H31A 109.1 . . ? C32 C31 H31B 109.1 . . ? H31A C31 H31B 107.8 . . ? C30 C31 C32 113(2) . . ? C30 C31 H31A 109.1 . . ? C30 C31 H31B 109.1 . . ? S1 C12 H12A 110.0 . . ? S1 C12 H12B 110.0 . . ? C11 C12 S1 108.4(15) . . ? C11 C12 H12A 110.0 . . ? C11 C12 H12B 110.0 . . ? H12A C12 H12B 108.4 . . ? C32 C33 H33A 107.4 . . ? C32 C33 H33B 107.4 . . ? C32 C33 C34 120(2) . . ? H33A C33 H33B 106.9 . . ? C34 C33 H33A 107.4 . . ? C34 C33 H33B 107.4 . . ? C35 C34 H34A 107.9 . . ? C35 C34 H34B 107.9 . . ? C33 C34 C35 117(2) . . ? C33 C34 H34A 107.9 . . ? C33 C34 H34B 107.9 . . ? H34A C34 H34B 107.2 . . ? C10 C9 H9A 108.7 . . ? C10 C9 H9B 108.7 . . ? H9A C9 H9B 107.6 . . ? C8 C9 C10 114.4(19) . . ? C8 C9 H9A 108.7 . . ? C8 C9 H9B 108.7 . . ? C9 C8 H8A 108.8 . . ? C9 C8 H8B 108.8 . . ? C9 C8 C7 114(2) . . ? H8A C8 H8B 107.7 . . ? C7 C8 H8A 108.8 . . ? C7 C8 H8B 108.8 . . ? H40A C40 H40B 107.7 . . ? C39 C40 H40A 108.8 . . ? C39 C40 H40B 108.8 . . ? C39 C40 C41 114(2) . . ? C41 C40 H40A 108.8 . . ? C41 C40 H40B 108.8 . . ? C40 C39 H39A 109.4 . . ? C40 C39 H39B 109.4 . . ? C40 C39 C38 111.3(19) . . ? H39A C39 H39B 108.0 . . ? C38 C39 H39A 109.4 . . ? C38 C39 H39B 109.4 . . ? C31 C30 H30A 109.0 . . ? C31 C30 H30B 109.0 . . ? C31 C30 C29 113(2) . . ? H30A C30 H30B 107.8 . . ? C29 C30 H30A 109.0 . . ? C29 C30 H30B 109.0 . . ? C39 C38 H38A 109.4 . . ? C39 C38 H38B 109.4 . . ? H38A C38 H38B 108.0 . . ? C37 C38 C39 111.3(18) . . ? C37 C38 H38A 109.4 . . ? C37 C38 H38B 109.4 . . ? H17A C17 H17B 107.6 . . ? C18 C17 H17A 108.7 . . ? C18 C17 H17B 108.7 . . ? C18 C17 C16 114(2) . . ? C16 C17 H17A 108.7 . . ? C16 C17 H17B 108.7 . . ? C40 C41 H41A 108.5 . . ? C40 C41 H41B 108.5 . . ? H41A C41 H41B 107.5 . . ? C42 C41 C40 115(2) . . ? C42 C41 H41A 108.5 . . ? C42 C41 H41B 108.5 . . ? C8 C7 H7A 108.6 . . ? C8 C7 H7B 108.6 . . ? H7A C7 H7B 107.6 . . ? C6 C7 C8 115(2) . . ? C6 C7 H7A 108.6 . . ? C6 C7 H7B 108.6 . . ? H43A C43 H43B 107.9 . . ? C42 C43 H43A 109.2 . . ? C42 C43 H43B 109.2 . . ? C42 C43 C44 112(2) . . ? C44 C43 H43A 109.2 . . ? C44 C43 H43B 109.2 . . ? S4 C37 H37A 109.5 . . ? S4 C37 H37B 109.5 . . ? C38 C37 S4 110.8(16) . . ? C38 C37 H37A 109.5 . . ? C38 C37 H37B 109.5 . . ? H37A C37 H37B 108.1 . . ? H19A C19 H19B 107.3 . . ? C18 C19 H19A 108.1 . . ? C18 C19 H19B 108.1 . . ? C20 C19 H19A 108.1 . . ? C20 C19 H19B 108.1 . . ? C20 C19 C18 117(2) . . ? C17 C18 H18A 108.6 . . ? C17 C18 H18B 108.6 . . ? C19 C18 C17 115(2) . . ? C19 C18 H18A 108.6 . . ? C19 C18 H18B 108.6 . . ? H18A C18 H18B 107.6 . . ? H15A C15 H15B 107.5 . . ? C16 C15 H15A 108.5 . . ? C16 C15 H15B 108.5 . . ? C14 C15 H15A 108.5 . . ? C14 C15 H15B 108.5 . . ? C14 C15 C16 115(2) . . ? H45A C45 H45B 107.9 . . ? C44 C45 H45A 109.2 . . ? C44 C45 H45B 109.2 . . ? C46 C45 H45A 109.2 . . ? C46 C45 H45B 109.2 . . ? C46 C45 C44 112(2) . . ? C41 C42 C43 114(2) . . ? C41 C42 H42A 108.8 . . ? C41 C42 H42B 108.8 . . ? C43 C42 H42A 108.8 . . ? C43 C42 H42B 108.8 . . ? H42A C42 H42B 107.7 . . ? C7 C6 H6A 109.1 . . ? C7 C6 H6B 109.1 . . ? C7 C6 C5 112(2) . . ? H6A C6 H6B 107.9 . . ? C5 C6 H6A 109.1 . . ? C5 C6 H6B 109.1 . . ? C17 C16 H16A 108.7 . . ? C17 C16 H16B 108.7 . . ? C15 C16 C17 114(2) . . ? C15 C16 H16A 108.7 . . ? C15 C16 H16B 108.7 . . ? H16A C16 H16B 107.6 . . ? C6 C5 H5A 108.7 . . ? C6 C5 H5B 108.7 . . ? C6 C5 C4 114(2) . . ? H5A C5 H5B 107.6 . . ? C4 C5 H5A 108.7 . . ? C4 C5 H5B 108.7 . . ? S3 C36 H36A 109.4 . . ? S3 C36 H36B 109.4 . . ? C35 C36 S3 111.0(19) . . ? C35 C36 H36A 109.4 . . ? C35 C36 H36B 109.4 . . ? H36A C36 H36B 108.0 . . ? C30 C29 H29A 109.3 . . ? C30 C29 H29B 109.3 . . ? H29A C29 H29B 108.0 . . ? C28 C29 C30 112(2) . . ? C28 C29 H29A 109.3 . . ? C28 C29 H29B 109.3 . . ? C29 C28 H28A 109.2 . . ? C29 C28 H28B 109.2 . . ? C29 C28 C27 112(2) . . ? H28A C28 H28B 107.9 . . ? C27 C28 H28A 109.2 . . ? C27 C28 H28B 109.2 . . ? C43 C44 H44A 108.6 . . ? C43 C44 H44B 108.6 . . ? C45 C44 C43 115(2) . . ? C45 C44 H44A 108.6 . . ? C45 C44 H44B 108.6 . . ? H44A C44 H44B 107.6 . . ? H22A C22 H22B 107.4 . . ? C21 C22 H22A 108.3 . . ? C21 C22 H22B 108.3 . . ? C23 C22 H22A 108.3 . . ? C23 C22 H22B 108.3 . . ? C23 C22 C21 116(2) . . ? C22 C21 H21A 109.2 . . ? C22 C21 H21B 109.2 . . ? C22 C21 C20 112(2) . . ? H21A C21 H21B 107.9 . . ? C20 C21 H21A 109.2 . . ? C20 C21 H21B 109.2 . . ? C22 C23 H23A 108.7 . . ? C22 C23 H23B 108.7 . . ? C22 C23 C24 114(3) . . ? H23A C23 H23B 107.6 . . ? C24 C23 H23A 108.7 . . ? C24 C23 H23B 108.7 . . ? S2 C13 H13A 109.7 . . ? S2 C13 H13B 109.7 . . ? H13A C13 H13B 108.2 . . ? C14 C13 S2 110(2) . . ? C14 C13 H13A 109.7 . . ? C14 C13 H13B 109.7 . . ? C19 C20 C21 113(2) . . ? C19 C20 H20A 108.9 . . ? C19 C20 H20B 108.9 . . ? C21 C20 H20A 108.9 . . ? C21 C20 H20B 108.9 . . ? H20A C20 H20B 107.7 . . ? C28 C27 H27A 108.7 . . ? C28 C27 H27B 108.7 . . ? H27A C27 H27B 107.6 . . ? C26 C27 C28 114(3) . . ? C26 C27 H27A 108.7 . . ? C26 C27 H27B 108.7 . . ? C27 C26 H26A 108.3 . . ? C27 C26 H26B 108.3 . . ? C27 C26 C25 116(3) . . ? H26A C26 H26B 107.4 . . ? C25 C26 H26A 108.3 . . ? C25 C26 H26B 108.3 . . ? C5 C4 H4A 109.0 . . ? C5 C4 H4B 109.0 . . ? H4A C4 H4B 107.8 . . ? C3 C4 C5 113(2) . . ? C3 C4 H4A 109.0 . . ? C3 C4 H4B 109.0 . . ? C15 C14 H14A 106.7 . . ? C15 C14 H14B 106.7 . . ? C13 C14 C15 122(3) . . ? C13 C14 H14A 106.7 . . ? C13 C14 H14B 106.7 . . ? H14A C14 H14B 106.6 . . ? C4 C3 H3A 108.8 . . ? C4 C3 H3B 108.8 . . ? H3A C3 H3B 107.7 . . ? C2 C3 C4 114(3) . . ? C2 C3 H3A 108.8 . . ? C2 C3 H3B 108.8 . . ? C45 C46 H46A 108.9 . . ? C45 C46 H46B 108.9 . . ? C45 C46 C47 113(2) . . ? H46A C46 H46B 107.7 . . ? C47 C46 H46A 108.9 . . ? C47 C46 H46B 108.9 . . ? C46 C47 H47A 108.7 . . ? C46 C47 H47B 108.7 . . ? H47A C47 H47B 107.6 . . ? C48 C47 C46 114(3) . . ? C48 C47 H47A 108.7 . . ? C48 C47 H47B 108.7 . . ? C23 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? C23 C24 H24C 109.5 . . ? H24A C24 H24B 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C3 C2 H2A 109.1 . . ? C3 C2 H2B 109.1 . . ? C3 C2 C1 112(3) . . ? H2A C2 H2B 107.9 . . ? C1 C2 H2A 109.1 . . ? C1 C2 H2B 109.1 . . ? C26 C25 H25A 109.5 . . ? C26 C25 H25B 109.5 . . ? C26 C25 H25C 109.5 . . ? H25A C25 H25B 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? H1A C1 H1B 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C47 C48 H48A 109.5 . . ? C47 C48 H48B 109.5 . . ? C47 C48 H48C 109.5 . . ? H48A C48 H48B 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 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 Sn1 S2 2.417(9) . ? Sn1 S3 2.425(9) . ? Sn1 S1 2.432(8) . ? Sn1 S4 2.413(9) . ? S2 C13 1.86(2) . ? S3 C36 1.87(2) . ? S1 C12 1.86(2) . ? S4 C37 1.86(2) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C10 C11 1.533(10) . ? C10 C9 1.531(10) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C11 C12 1.532(10) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C35 C34 1.533(10) . ? C35 C36 1.535(10) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C32 C31 1.530(10) . ? C32 C33 1.528(10) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C31 C30 1.530(10) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C33 C34 1.531(10) . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C9 C8 1.529(10) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C8 C7 1.530(10) . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C40 C39 1.530(10) . ? C40 C41 1.530(10) . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C39 C38 1.531(10) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C30 C29 1.530(10) . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C38 C37 1.529(10) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C17 C18 1.533(10) . ? C17 C16 1.534(10) . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C41 C42 1.529(10) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C7 C6 1.529(10) . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? C43 C42 1.531(10) . ? C43 C44 1.532(10) . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C19 C18 1.531(10) . ? C19 C20 1.529(10) . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C15 C16 1.533(10) . ? C15 C14 1.530(10) . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? C45 C44 1.531(10) . ? C45 C46 1.530(10) . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C6 C5 1.531(10) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C5 C4 1.531(10) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C29 C28 1.529(10) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C28 C27 1.530(10) . ? C44 H44A 0.9900 . ? C44 H44B 0.9900 . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C22 C21 1.529(10) . ? C22 C23 1.529(10) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C21 C20 1.530(10) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C23 C24 1.529(10) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C13 C14 1.528(10) . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C27 C26 1.530(10) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C26 C25 1.531(10) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C4 C3 1.530(10) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C3 C2 1.529(10) . ? C46 H46A 0.9900 . ? C46 H46B 0.9900 . ? C46 C47 1.530(10) . ? C47 H47A 0.9900 . ? C47 H47B 0.9900 . ? C47 C48 1.530(10) . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C2 C1 1.530(10) . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 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 Sn1 S2 C13 C14 -89(3) . . . . ? Sn1 S3 C36 C35 -90(2) . . . . ? Sn1 S1 C12 C11 -152(2) . . . . ? Sn1 S4 C37 C38 -164(2) . . . . ? S2 C13 C14 C15 -61(5) . . . . ? C10 C11 C12 S1 179(2) . . . . ? C10 C9 C8 C7 -180(3) . . . . ? C11 C10 C9 C8 178(3) . . . . ? C32 C31 C30 C29 -180(3) . . . . ? C32 C33 C34 C35 178(4) . . . . ? C31 C32 C33 C34 -176(3) . . . . ? C31 C30 C29 C28 180(3) . . . . ? C33 C32 C31 C30 179(3) . . . . ? C34 C35 C36 S3 -60(4) . . . . ? C9 C10 C11 C12 -178(3) . . . . ? C9 C8 C7 C6 179(3) . . . . ? C8 C7 C6 C5 -179(3) . . . . ? C40 C39 C38 C37 -173(3) . . . . ? C40 C41 C42 C43 178(3) . . . . ? C39 C40 C41 C42 -179(3) . . . . ? C39 C38 C37 S4 179(2) . . . . ? C30 C29 C28 C27 -178(4) . . . . ? C41 C40 C39 C38 176(3) . . . . ? C7 C6 C5 C4 -180(4) . . . . ? C18 C17 C16 C15 -179(3) . . . . ? C18 C19 C20 C21 179(3) . . . . ? C45 C46 C47 C48 177(4) . . . . ? C42 C43 C44 C45 180(3) . . . . ? C6 C5 C4 C3 -179(4) . . . . ? C16 C17 C18 C19 179(3) . . . . ? C16 C15 C14 C13 177(4) . . . . ? C5 C4 C3 C2 -175(4) . . . . ? C36 C35 C34 C33 -176(3) . . . . ? C29 C28 C27 C26 -179(4) . . . . ? C28 C27 C26 C25 -174(4) . . . . ? C44 C43 C42 C41 179(3) . . . . ? C44 C45 C46 C47 177(3) . . . . ? C22 C21 C20 C19 -179(3) . . . . ? C21 C22 C23 C24 -179(4) . . . . ? C23 C22 C21 C20 -178(4) . . . . ? C20 C19 C18 C17 -178(3) . . . . ? C4 C3 C2 C1 -175(4) . . . . ? C14 C15 C16 C17 176(3) . . . . ? C46 C45 C44 C43 -179(3) . . . . ?