#------------------------------------------------------------------------------ #$Date: 2023-11-04 15:20:56 +0200 (Sat, 04 Nov 2023) $ #$Revision: 287254 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/76/7247667.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_7247667 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 'C64 H132 S4 Sn' _chemical_formula_sum 'C64 H132 S4 Sn' _chemical_formula_weight 1148.62 _chemical_melting_point 330 _chemical_name_systematic 'Tin(IV) hexadecanethiolate' _space_group_crystal_system monoclinic _space_group_IT_number 7 _space_group_name_Hall 'P -2yc' _space_group_name_H-M_alt 'P 1 c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2023-01-06 _audit_creation_method ; Olex2 1.5 (compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429) ; _audit_update_record ; 2023-05-01 deposited with the CCDC. 2023-10-04 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 92.133(3) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 45.6447(14) _cell_length_b 8.1335(3) _cell_length_c 9.3171(3) _cell_measurement_reflns_used 12783 _cell_measurement_temperature 100 _cell_measurement_theta_max 28.8330 _cell_measurement_theta_min 2.5760 _cell_volume 3456.6(2) _computing_cell_refinement 'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)' _computing_data_collection 'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)' _computing_data_reduction 'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)' _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 'XM (Sheldrick, 2008)' _diffrn_ambient_temperature 298 _diffrn_detector 'CCD plate' _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.891 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \f -9.39 350.61 1.00 10.00 97.37 -39.07 28.85 -- 360 2 \w -99.76 20.24 1.00 10.00 -- -39.07 86.77 22.72 120 3 \w -99.76 20.24 1.00 10.00 -- -39.07 86.77-121.28 120 4 \w -113.84 110.16 1.00 10.00 -- -17.84 -59.25 20.08 224 5 \w -99.76 20.24 1.00 10.00 -- -39.07 86.77 103.72 120 6 \w -113.07 88.93 1.00 10.00 -- -39.07 -59.25-177.92 202 7 \f -9.39 350.61 1.00 10.00 118.60 -17.84 28.85 -- 360 8 \w -113.07 88.93 1.00 10.00 -- -39.07 -59.25 74.08 202 9 \w -99.76 20.24 1.00 10.00 -- -39.07 86.77 -31.28 120 10 \w -114.07 103.93 1.00 10.00 -- -24.07 -59.25 20.08 218 ; _diffrn_measurement_device 'abstract diffractometer' _diffrn_measurement_device_type 'Saxi-CrysAlisPro-abstract goniometer imported SAXI images' _diffrn_measurement_method '\w and \f scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0013041000 _diffrn_orient_matrix_UB_12 0.0866802000 _diffrn_orient_matrix_UB_13 0.0056646000 _diffrn_orient_matrix_UB_21 0.0006998000 _diffrn_orient_matrix_UB_22 -0.0065630000 _diffrn_orient_matrix_UB_23 0.0759632000 _diffrn_orient_matrix_UB_31 0.0154772000 _diffrn_orient_matrix_UB_32 -0.0070359000 _diffrn_orient_matrix_UB_33 -0.0011020000 _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0798 _diffrn_reflns_av_unetI/netI 0.0669 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.891 _diffrn_reflns_limit_h_max 63 _diffrn_reflns_limit_h_min -57 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 60728 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.891 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 29.753 _diffrn_reflns_theta_min 2.187 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 0.524 _exptl_absorpt_correction_T_max 0.09959 _exptl_absorpt_correction_T_min 0.07179 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020) Spherical absorption correction using equivalent radius and absorption coefficient. Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.104 _exptl_crystal_description plate _exptl_crystal_F_000 1260 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CHCl3/EtOH' _exptl_crystal_size_rad 0.400 _refine_diff_density_max 1.216 _refine_diff_density_min -0.908 _refine_diff_density_rms 0.174 _refine_ls_abs_structure_details ; Twinning involves inversion, so Flack parameter cannot be determined ; _refine_ls_extinction_coef 0.028(3) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_goodness_of_fit_ref 1.112 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 630 _refine_ls_number_reflns 17139 _refine_ls_number_restraints 110 _refine_ls_restrained_S_all 1.112 _refine_ls_R_factor_all 0.0846 _refine_ls_R_factor_gt 0.0809 _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^)+(0.1530P)^2^+1.2753P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2176 _refine_ls_wR_factor_ref 0.2241 _reflns_Friedel_coverage 0.999 _reflns_Friedel_fraction_full 0.998 _reflns_Friedel_fraction_max 0.891 _reflns_number_gt 16107 _reflns_number_total 17139 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d3ce00818e2.cif _cod_data_source_block mo_221128_wjl_3_autored _cod_database_code 7247667 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula 'C11 H10 N O' _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. ; _olex2_refinement_description ; 1. Twinned data refinement Scales: 0.38(8) 0.13(4) 0.34(5) 0.15(4) 2. Fixed Uiso At 1.2 times of: All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 3. Restrained distances H64A_$1-H16C 2.2 with sigma of 0.02 C13-C14 = C15-C16 = C29-C30 = C31-C32 = C61-C62 = C63-C64 = C45-C46 = C47-C48 1.5 with sigma of 0.02 C62-C63 = C46-C47 = C31-C30 = C15-C14 1.5 with sigma of 0.02 4. Rigid bond restraints C13, C14, C15, C16, C29, C30, C31, C32, C45, C46, C47, C48, C61, C62, C63, C64 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 C17, C36, C26, C25, C18, C37 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 5. Uiso/Uaniso restraints and constraints Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C64) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 6.a Secondary CH2 refined with riding coordinates: C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A, H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A, H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A, H52B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B) 6.b Idealised Me refined as rotating group: C16(H16A,H16B,H16C), C32(H32A,H32B,H32C), C48(H48A,H48B,H48C), C64(H64A,H64B, H64C) ; _shelx_res_file ; TITL mo_221128_WJL_3_autored in Pc #7 mo_221128_wjl_3_autored.res created by SHELXL-2018/3 at 18:09:29 on 06-Jan-2023 REM Best SHELXD solution FINAL CC 59.58 REM Fragments: 94 REM reset to Pc #7 CELL 0.71073 45.6447 8.1335 9.3171 90 92.133 90 ZERR 2 0.0014 0.0003 0.0003 0 0.003 0 LATT -1 SYMM +X,-Y,0.5+Z SFAC C H S Sn UNIT 128 264 8 2 EQIV $1 1+X,2-Y,0.5+Z ISOR 0.01 0.02 C30 C31 C32 C14 C15 C16 C48 C47 C46 C62 C63 C64 DELU C13 > C16 C29 > C32 C45 > C48 C61 > C64 DFIX 2.2 H64a_$1 H16c DELU C17 C36 C26 C25 C18 C37 DFIX 1.5 C13 C14 C15 C16 C29 C30 C31 C32 C61 C62 C63 C64 C45 C46 C47 C48 DFIX 1.5 C62 C63 C46 C47 C31 C30 C15 C14 L.S. 40 PLAN 99 TEMP -173.15 CONF MORE -1 BOND $H fmap 2 acta TWIN -1 0 0 0 -1 0 0 0 1 -4 OMIT -17 1 -2 OMIT -19 1 4 OMIT -18 1 -3 OMIT -3 0 2 OMIT 3 0 -2 OMIT 0 2 -2 OMIT -18 1 2 OMIT 19 1 -4 OMIT -19 3 5 OMIT -5 0 0 OMIT 20 1 -4 OMIT 18 1 3 OMIT -6 0 0 OMIT 17 1 2 OMIT -20 1 4 REM REM REM WGHT 0.153000 1.275300 EXTI 0.027529 BASF 0.13097 0.34169 0.15190 FVAR 3.24940 SN1 4 0.347871 0.814553 0.290368 11.00000 0.02214 0.03414 = 0.03122 -0.00374 0.00006 0.00201 S1 3 0.383205 0.928259 0.455675 11.00000 0.03091 0.05447 = 0.03358 -0.01043 -0.00086 -0.00402 S2 3 0.371604 0.658318 0.109357 11.00000 0.03992 0.04993 = 0.03297 -0.00721 -0.00166 0.01038 S3 3 0.323087 1.026739 0.158292 11.00000 0.03507 0.04690 = 0.03296 0.00409 0.00215 0.00890 S4 3 0.313606 0.640029 0.408218 11.00000 0.03169 0.04997 = 0.03941 0.00549 -0.00427 -0.00641 C1 1 0.412576 0.972017 0.329752 11.00000 0.02414 0.04794 = 0.05314 0.00310 -0.00374 -0.00878 AFIX 23 H1A 2 0.415119 0.877097 0.264876 11.00000 -1.20000 H1B 2 0.407320 1.069406 0.270483 11.00000 -1.20000 AFIX 0 C2 1 0.440713 1.004025 0.415780 11.00000 0.02953 0.06528 = 0.04119 0.01096 -0.00095 -0.00667 AFIX 23 H2A 2 0.444889 0.909820 0.480646 11.00000 -1.20000 H2B 2 0.438330 1.103222 0.475807 11.00000 -1.20000 AFIX 0 C3 1 0.466429 1.028932 0.318526 11.00000 0.02465 0.06030 = 0.02501 0.01081 0.00487 -0.00992 AFIX 23 H3A 2 0.467843 0.932981 0.253773 11.00000 -1.20000 H3B 2 0.462741 1.127526 0.258218 11.00000 -1.20000 AFIX 0 C4 1 0.495402 1.049978 0.402443 11.00000 0.01914 0.07683 = 0.08029 -0.01871 0.00415 -0.00312 AFIX 23 H4A 2 0.494385 1.151670 0.460437 11.00000 -1.20000 H4B 2 0.497885 0.956594 0.469955 11.00000 -1.20000 AFIX 0 C5 1 0.521235 1.059062 0.315195 11.00000 0.02229 0.07355 = 0.03037 -0.00985 0.00170 -0.00764 AFIX 23 H5A 2 0.518468 1.152415 0.247865 11.00000 -1.20000 H5B 2 0.521844 0.957700 0.256554 11.00000 -1.20000 AFIX 0 C6 1 0.550523 1.078835 0.390381 11.00000 0.02866 0.07916 = 0.05256 -0.01754 0.00611 -0.00760 AFIX 23 H6A 2 0.549919 1.181653 0.447064 11.00000 -1.20000 H6B 2 0.552872 0.987260 0.459856 11.00000 -1.20000 AFIX 0 C7 1 0.577318 1.084245 0.305884 11.00000 0.03136 0.09396 = 0.03061 -0.00229 0.00185 -0.00557 AFIX 23 H7A 2 0.576115 1.181965 0.242588 11.00000 -1.20000 H7B 2 0.577426 0.985977 0.243205 11.00000 -1.20000 AFIX 0 C8 1 0.605641 1.090400 0.389092 11.00000 0.02607 0.07932 = 0.06474 -0.00530 -0.00526 -0.00340 AFIX 23 H8A 2 0.606666 0.992767 0.452533 11.00000 -1.20000 H8B 2 0.605356 1.188505 0.451920 11.00000 -1.20000 AFIX 0 C9 1 0.633196 1.095981 0.307602 11.00000 0.03175 0.09488 = 0.03740 -0.00004 -0.00826 0.00005 AFIX 23 H9A 2 0.633202 0.999752 0.242538 11.00000 -1.20000 H9B 2 0.632474 1.195561 0.246469 11.00000 -1.20000 AFIX 0 C10 1 0.661584 1.097160 0.391518 11.00000 0.02723 0.08421 = 0.07451 -0.00258 0.00689 -0.01033 AFIX 23 H10A 2 0.662263 0.998359 0.453612 11.00000 -1.20000 H10B 2 0.661773 1.194344 0.455520 11.00000 -1.20000 AFIX 0 C11 1 0.689401 1.100547 0.306828 11.00000 0.05201 0.10066 = 0.05848 -0.01142 0.00713 0.00318 AFIX 23 H11A 2 0.689358 1.003547 0.242632 11.00000 -1.20000 H11B 2 0.688965 1.199801 0.245281 11.00000 -1.20000 AFIX 0 C12 1 0.717240 1.100798 0.394649 11.00000 0.03634 0.10036 = 0.10922 -0.00313 0.00325 -0.00362 AFIX 23 H12A 2 0.717916 1.000731 0.455176 11.00000 -1.20000 H12B 2 0.717291 1.197094 0.459648 11.00000 -1.20000 AFIX 0 C13 1 0.744562 1.106348 0.307776 11.00000 0.09086 0.09740 = 0.07856 0.01098 0.01167 0.00612 AFIX 23 H13A 2 0.744341 1.011053 0.241639 11.00000 -1.20000 H13B 2 0.744033 1.207342 0.248428 11.00000 -1.20000 AFIX 0 C14 1 0.772175 1.103971 0.394531 11.00000 0.09096 0.11127 = 0.11453 -0.00499 -0.00140 -0.00016 AFIX 23 H14A 2 0.772393 1.201099 0.458602 11.00000 -1.20000 H14B 2 0.772112 1.005089 0.456479 11.00000 -1.20000 AFIX 0 C15 1 0.799452 1.103891 0.316544 11.00000 0.10611 0.12906 = 0.12297 0.00350 0.01291 0.00449 AFIX 23 H15A 2 0.799456 1.205548 0.258105 11.00000 -1.20000 H15B 2 0.798213 1.010706 0.248229 11.00000 -1.20000 AFIX 0 C16 1 0.828811 1.093405 0.392647 11.00000 0.10412 0.16277 = 0.19620 -0.00994 -0.00455 -0.00278 AFIX 137 H16A 2 0.843792 1.068766 0.323118 11.00000 -1.50000 H16B 2 0.828536 1.005995 0.464978 11.00000 -1.50000 H16C 2 0.833349 1.198581 0.439732 11.00000 -1.50000 AFIX 0 C17 1 0.380571 0.471540 0.215174 11.00000 0.04714 0.03111 = 0.08633 -0.01797 0.00397 0.00346 AFIX 23 H17A 2 0.364419 0.450280 0.280735 11.00000 -1.20000 H17B 2 0.381484 0.377016 0.148547 11.00000 -1.20000 AFIX 0 C18 1 0.408994 0.479352 0.303055 11.00000 0.04328 0.04290 = 0.03573 -0.00356 0.00105 0.01385 AFIX 23 H18A 2 0.411519 0.375153 0.357027 11.00000 -1.20000 H18B 2 0.407674 0.569396 0.374018 11.00000 -1.20000 AFIX 0 C19 1 0.436894 0.508249 0.211699 11.00000 0.04112 0.05243 = 0.05981 -0.00300 0.01354 0.01026 AFIX 23 H19A 2 0.439295 0.416012 0.143808 11.00000 -1.20000 H19B 2 0.434699 0.611232 0.155684 11.00000 -1.20000 AFIX 0 C20 1 0.463331 0.519517 0.313694 11.00000 0.04079 0.07996 = 0.05391 0.03215 0.00736 0.01071 AFIX 23 H20A 2 0.464356 0.420085 0.374961 11.00000 -1.20000 H20B 2 0.461301 0.616299 0.376990 11.00000 -1.20000 AFIX 0 C21 1 0.492323 0.535267 0.229401 11.00000 0.03807 0.07899 = 0.08469 0.01354 0.01355 0.01740 AFIX 23 H21A 2 0.491038 0.631029 0.163880 11.00000 -1.20000 H21B 2 0.495256 0.435228 0.171134 11.00000 -1.20000 AFIX 0 C22 1 0.519203 0.558179 0.342473 11.00000 0.03357 0.07550 = 0.09863 0.02715 0.01896 0.01847 AFIX 23 H22A 2 0.516476 0.660642 0.397757 11.00000 -1.20000 H22B 2 0.519674 0.464993 0.410878 11.00000 -1.20000 AFIX 0 C23 1 0.548265 0.566281 0.266482 11.00000 0.04275 0.09632 = 0.05752 0.03561 0.01398 0.00794 AFIX 23 H23A 2 0.550225 0.464928 0.208788 11.00000 -1.20000 H23B 2 0.547391 0.660149 0.198815 11.00000 -1.20000 AFIX 0 C24 1 0.575242 0.584310 0.361280 11.00000 0.03050 0.08851 = 0.07139 0.02279 0.01673 0.01713 AFIX 23 H24A 2 0.576098 0.491265 0.429812 11.00000 -1.20000 H24B 2 0.573540 0.686653 0.417881 11.00000 -1.20000 AFIX 0 C25 1 0.603885 0.589655 0.282738 11.00000 0.05127 0.09566 = 0.05061 0.01225 0.03410 0.00697 AFIX 23 H25A 2 0.603703 0.688390 0.220572 11.00000 -1.20000 H25B 2 0.604694 0.492209 0.219338 11.00000 -1.20000 AFIX 0 C26 1 0.631885 0.593240 0.379150 11.00000 0.03423 0.08505 = 0.07449 0.00891 0.02647 0.00229 AFIX 23 H26A 2 0.631298 0.691518 0.441667 11.00000 -1.20000 H26B 2 0.632061 0.495140 0.442078 11.00000 -1.20000 AFIX 0 C27 1 0.660387 0.596564 0.297700 11.00000 0.05273 0.10084 = 0.06450 -0.00268 0.02855 0.00295 AFIX 23 H27A 2 0.660806 0.498651 0.234688 11.00000 -1.20000 H27B 2 0.660134 0.694867 0.235007 11.00000 -1.20000 AFIX 0 C28 1 0.688032 0.599284 0.389242 11.00000 0.04040 0.09800 = 0.09069 0.01009 0.01988 -0.00680 AFIX 23 H28A 2 0.687817 0.697453 0.452014 11.00000 -1.20000 H28B 2 0.688459 0.500962 0.451922 11.00000 -1.20000 AFIX 0 C29 1 0.715283 0.602208 0.305779 11.00000 0.07086 0.10399 = 0.06314 -0.01179 0.00928 0.00738 AFIX 23 H29A 2 0.714993 0.505783 0.240897 11.00000 -1.20000 H29B 2 0.714852 0.701899 0.244772 11.00000 -1.20000 AFIX 0 C30 1 0.743109 0.600757 0.390547 11.00000 0.07429 0.10121 = 0.09992 -0.00481 -0.00168 -0.00308 AFIX 23 H30A 2 0.743583 0.499890 0.450061 11.00000 -1.20000 H30B 2 0.743058 0.695654 0.457079 11.00000 -1.20000 AFIX 0 C31 1 0.770545 0.607099 0.311120 11.00000 0.08284 0.10959 = 0.10123 0.00770 0.00610 0.00371 AFIX 23 H31A 2 0.769756 0.708457 0.252271 11.00000 -1.20000 H31B 2 0.770027 0.513382 0.243270 11.00000 -1.20000 AFIX 0 C32 1 0.799602 0.604071 0.387046 11.00000 0.08207 0.14257 = 0.13623 -0.01200 -0.00250 0.00145 AFIX 137 H32A 2 0.814999 0.597968 0.316688 11.00000 -1.50000 H32B 2 0.800890 0.507867 0.450294 11.00000 -1.50000 H32C 2 0.802159 0.704373 0.444434 11.00000 -1.50000 AFIX 0 C33 1 0.312263 1.172073 0.293285 11.00000 0.03237 0.03879 = 0.05546 -0.00838 -0.01106 0.00059 AFIX 23 H33A 2 0.327387 1.172539 0.372254 11.00000 -1.20000 H33B 2 0.311793 1.283375 0.250250 11.00000 -1.20000 AFIX 0 C34 1 0.281917 1.136938 0.358024 11.00000 0.03231 0.05849 = 0.06201 0.00960 0.00862 0.00837 AFIX 23 H34A 2 0.282364 1.026753 0.403199 11.00000 -1.20000 H34B 2 0.278347 1.218782 0.434056 11.00000 -1.20000 AFIX 0 C35 1 0.256972 1.143502 0.247032 11.00000 0.03377 0.05347 = 0.05493 0.00817 0.00144 -0.00305 AFIX 23 H35A 2 0.259592 1.055534 0.175201 11.00000 -1.20000 H35B 2 0.257374 1.250456 0.196419 11.00000 -1.20000 AFIX 0 C36 1 0.227192 1.122094 0.315433 11.00000 0.03234 0.06855 = 0.07460 0.00773 -0.00319 0.01747 AFIX 23 H36A 2 0.224717 1.208786 0.388577 11.00000 -1.20000 H36B 2 0.226630 1.014182 0.364408 11.00000 -1.20000 AFIX 0 C37 1 0.201574 1.132272 0.201306 11.00000 0.04883 0.05991 = 0.06442 0.00395 0.00540 -0.00655 AFIX 23 H37A 2 0.202466 1.240712 0.153406 11.00000 -1.20000 H37B 2 0.204734 1.047299 0.127394 11.00000 -1.20000 AFIX 0 C38 1 0.171227 1.110221 0.256361 11.00000 0.03482 0.07394 = 0.06400 0.02231 -0.00530 0.00851 AFIX 23 H38A 2 0.170853 1.002812 0.306245 11.00000 -1.20000 H38B 2 0.168414 1.195888 0.330064 11.00000 -1.20000 AFIX 0 C39 1 0.145359 1.115784 0.155571 11.00000 0.05004 0.09586 = 0.05382 0.02798 0.00111 -0.00599 AFIX 23 H39A 2 0.146657 1.024257 0.086050 11.00000 -1.20000 H39B 2 0.145663 1.220118 0.100922 11.00000 -1.20000 AFIX 0 C40 1 0.116355 1.102951 0.231648 11.00000 0.03481 0.07235 = 0.03284 0.00628 -0.01303 -0.00699 AFIX 23 H40A 2 0.115826 0.997127 0.283988 11.00000 -1.20000 H40B 2 0.115341 1.192521 0.303239 11.00000 -1.20000 AFIX 0 C41 1 0.089700 1.113566 0.129025 11.00000 0.04347 0.10032 = 0.05683 0.00537 -0.01736 0.00592 AFIX 23 H41A 2 0.090461 1.218124 0.074893 11.00000 -1.20000 H41B 2 0.090414 1.022253 0.058984 11.00000 -1.20000 AFIX 0 C42 1 0.061414 1.105179 0.204610 11.00000 0.04289 0.06387 = 0.07404 -0.00473 -0.01578 0.00224 AFIX 23 H42A 2 0.060140 1.200678 0.269962 11.00000 -1.20000 H42B 2 0.061251 1.004233 0.263945 11.00000 -1.20000 AFIX 0 C43 1 0.034314 1.104479 0.100467 11.00000 0.03746 0.10628 = 0.06867 0.02081 -0.00509 -0.00049 AFIX 23 H43A 2 0.035013 1.202289 0.037443 11.00000 -1.20000 H43B 2 0.034972 1.005551 0.038766 11.00000 -1.20000 AFIX 0 C44 1 0.006222 1.105390 0.176995 11.00000 0.04035 0.06565 = 0.09278 0.00542 0.00150 -0.00315 AFIX 23 H44A 2 0.005303 1.206346 0.236014 11.00000 -1.20000 H44B 2 0.005908 1.009874 0.242782 11.00000 -1.20000 AFIX 0 C45 1 -0.020823 1.098466 0.075259 11.00000 0.05156 0.11006 = 0.08412 0.01281 -0.00846 0.00162 AFIX 23 H45A 2 -0.020021 1.191144 0.006634 11.00000 -1.20000 H45B 2 -0.020327 0.995088 0.019312 11.00000 -1.20000 AFIX 0 C46 1 -0.049521 1.106874 0.152157 11.00000 0.06337 0.08280 = 0.08142 0.00281 0.00353 -0.00036 AFIX 23 H46A 2 -0.050097 1.015290 0.221984 11.00000 -1.20000 H46B 2 -0.050064 1.211015 0.206998 11.00000 -1.20000 AFIX 0 C47 1 -0.076085 1.097756 0.055184 11.00000 0.06895 0.11600 = 0.10355 0.00595 -0.00912 -0.00041 AFIX 23 H47A 2 -0.075436 0.994363 -0.000677 11.00000 -1.20000 H47B 2 -0.075695 1.190327 -0.013711 11.00000 -1.20000 AFIX 0 C48 1 -0.104684 1.103798 0.133139 11.00000 0.07544 0.13044 = 0.12324 0.00742 0.00647 -0.00405 AFIX 137 H48A 2 -0.121145 1.087406 0.064072 11.00000 -1.50000 H48B 2 -0.106598 1.211071 0.179759 11.00000 -1.50000 H48C 2 -0.104771 1.016818 0.205909 11.00000 -1.50000 AFIX 0 C49 1 0.284189 0.642203 0.267337 11.00000 0.03198 0.03396 = 0.02369 -0.00242 0.00031 -0.00329 AFIX 23 H49A 2 0.284719 0.746846 0.213221 11.00000 -1.20000 H49B 2 0.287028 0.550650 0.199229 11.00000 -1.20000 AFIX 0 C50 1 0.254776 0.624064 0.337201 11.00000 0.03275 0.05021 = 0.04866 0.00038 0.00746 0.00279 AFIX 23 H50A 2 0.252483 0.713060 0.408397 11.00000 -1.20000 H50B 2 0.254168 0.517648 0.388582 11.00000 -1.20000 AFIX 0 C51 1 0.229364 0.631825 0.224143 11.00000 0.03883 0.04754 = 0.06766 0.00550 -0.00281 -0.00002 AFIX 23 H51A 2 0.230461 0.737446 0.171805 11.00000 -1.20000 H51B 2 0.231828 0.542188 0.153726 11.00000 -1.20000 AFIX 0 C52 1 0.199928 0.617150 0.285315 11.00000 0.03702 0.06247 = 0.09913 -0.00939 0.01344 0.00218 AFIX 23 H52A 2 0.197643 0.707435 0.355278 11.00000 -1.20000 H52B 2 0.199189 0.512395 0.339168 11.00000 -1.20000 AFIX 0 C53 1 0.173737 0.621924 0.178050 11.00000 0.04964 0.06614 = 0.07545 0.02386 0.00612 -0.00194 AFIX 23 H53A 2 0.174572 0.725885 0.123091 11.00000 -1.20000 H53B 2 0.175767 0.530428 0.109052 11.00000 -1.20000 AFIX 0 C54 1 0.144154 0.609593 0.242045 11.00000 0.03584 0.06977 = 0.06071 0.03111 -0.00444 0.00485 AFIX 23 H54A 2 0.142177 0.701568 0.310605 11.00000 -1.20000 H54B 2 0.143498 0.506191 0.297888 11.00000 -1.20000 AFIX 0 C55 1 0.117904 0.612618 0.138351 11.00000 0.04481 0.08792 = 0.03535 -0.00646 -0.00404 -0.00289 AFIX 23 H55A 2 0.118912 0.517660 0.072244 11.00000 -1.20000 H55B 2 0.118378 0.714335 0.080124 11.00000 -1.20000 AFIX 0 C56 1 0.089404 0.605747 0.216560 11.00000 0.03462 0.06815 = 0.05049 0.00198 -0.01540 -0.00592 AFIX 23 H56A 2 0.088958 0.503466 0.274041 11.00000 -1.20000 H56B 2 0.088641 0.699853 0.283708 11.00000 -1.20000 AFIX 0 C57 1 0.062898 0.610597 0.116321 11.00000 0.02988 0.10838 = 0.05113 0.00817 -0.00177 -0.00703 AFIX 23 H57A 2 0.063657 0.515967 0.049734 11.00000 -1.20000 H57B 2 0.063532 0.712306 0.058150 11.00000 -1.20000 AFIX 0 C58 1 0.034418 0.605474 0.191850 11.00000 0.03304 0.07139 = 0.08125 0.01589 -0.00500 -0.00202 AFIX 23 H58A 2 0.033342 0.702211 0.255927 11.00000 -1.20000 H58B 2 0.034058 0.505690 0.252608 11.00000 -1.20000 AFIX 0 C59 1 0.007254 0.604630 0.088373 11.00000 0.03955 0.11474 = 0.07535 0.01948 -0.00580 0.00211 AFIX 23 H59A 2 0.007744 0.703171 0.026134 11.00000 -1.20000 H59B 2 0.007989 0.506418 0.025843 11.00000 -1.20000 AFIX 0 C60 1 -0.021680 0.603306 0.168344 11.00000 0.04899 0.07435 = 0.09007 0.00645 0.00476 0.00095 AFIX 23 H60A 2 -0.021851 0.505626 0.231704 11.00000 -1.20000 H60B 2 -0.022301 0.702047 0.230289 11.00000 -1.20000 AFIX 0 C61 1 -0.049045 0.600514 0.071026 11.00000 0.05928 0.12109 = 0.09575 0.01251 -0.01857 0.00506 AFIX 23 H61A 2 -0.048676 0.697104 0.006461 11.00000 -1.20000 H61B 2 -0.048575 0.500741 0.010292 11.00000 -1.20000 AFIX 0 C62 1 -0.077490 0.602176 0.148956 11.00000 0.08920 0.09402 = 0.09302 -0.00569 0.00758 -0.00481 AFIX 23 H62A 2 -0.077572 0.506324 0.214429 11.00000 -1.20000 H62B 2 -0.077836 0.702349 0.209229 11.00000 -1.20000 AFIX 0 C63 1 -0.105024 0.598023 0.057348 11.00000 0.08522 0.12548 = 0.11971 0.01069 0.00111 -0.00122 AFIX 23 H63A 2 -0.104413 0.690211 -0.011857 11.00000 -1.20000 H63B 2 -0.105196 0.494732 0.001110 11.00000 -1.20000 AFIX 0 C64 1 -0.132848 0.608622 0.132889 11.00000 0.10499 0.20332 = 0.17459 0.00873 0.02958 0.00759 AFIX 137 H64A 2 -0.140219 0.721733 0.128195 11.00000 -1.50000 H64B 2 -0.129477 0.576639 0.233561 11.00000 -1.50000 H64C 2 -0.147308 0.534525 0.087024 11.00000 -1.50000 AFIX 0 HKLF 4 REM mo_221128_WJL_3_autored in Pc #7 REM wR2 = 0.2241, GooF = S = 1.112, Restrained GooF = 1.112 for all data REM R1 = 0.0809 for 16107 Fo > 4sig(Fo) and 0.0846 for all 17139 data REM 630 parameters refined using 110 restraints END WGHT 0.1530 1.2753 REM Highest difference peak 1.216, deepest hole -0.908, 1-sigma level 0.174 Q1 1 0.3139 0.9240 0.4256 11.00000 0.05 1.22 Q2 1 0.3248 1.0264 0.3912 11.00000 0.05 1.20 Q3 1 0.3207 0.6512 0.0879 11.00000 0.05 1.20 Q4 1 0.3153 0.6387 0.1247 11.00000 0.05 1.19 Q5 1 0.3464 0.5571 0.2377 11.00000 0.05 1.14 Q6 1 0.2925 0.8036 0.2766 11.00000 0.05 1.13 Q7 1 0.3729 1.0259 0.1880 11.00000 0.05 1.13 Q8 1 0.4044 0.8153 0.3042 11.00000 0.05 1.11 Q9 1 0.3492 0.4935 0.3134 11.00000 0.05 1.09 Q10 1 0.3828 0.9339 0.1659 11.00000 0.05 1.04 Q11 1 0.3482 0.5671 0.3469 11.00000 0.05 1.03 Q12 1 0.3816 0.6289 0.4566 11.00000 0.05 1.02 Q13 1 0.3742 0.3344 -0.0025 11.00000 0.05 0.98 Q14 1 0.3486 0.7610 0.2858 11.00000 0.05 0.96 Q15 1 0.1455 1.0985 0.3236 11.00000 0.05 0.90 Q16 1 0.5509 1.1004 0.2421 11.00000 0.05 0.88 Q17 1 0.6069 1.1053 0.2436 11.00000 0.05 0.87 Q18 1 0.3757 0.8255 0.2155 11.00000 0.05 0.79 Q19 1 0.1991 0.5690 0.3277 11.00000 0.05 0.78 Q20 1 0.0900 1.0998 0.3178 11.00000 0.05 0.78 Q21 1 0.3480 1.1489 0.0764 11.00000 0.05 0.78 Q22 1 0.0896 0.5977 0.1716 11.00000 0.05 0.75 Q23 1 0.1213 0.5816 0.2760 11.00000 0.05 0.74 Q24 1 0.1734 0.5535 0.2633 11.00000 0.05 0.73 Q25 1 0.6664 1.1019 0.3088 11.00000 0.05 0.72 Q26 1 0.3509 0.2999 0.2323 11.00000 0.05 0.71 Q27 1 0.3479 0.3977 0.2931 11.00000 0.05 0.71 Q28 1 0.0339 1.1050 0.2731 11.00000 0.05 0.71 Q29 1 0.6635 1.1129 0.2541 11.00000 0.05 0.70 Q30 1 0.2026 1.1002 0.3292 11.00000 0.05 0.68 Q31 1 0.3789 0.4238 0.3961 11.00000 0.05 0.68 Q32 1 0.7749 1.0962 0.3236 11.00000 0.05 0.68 Q33 1 0.0650 0.6004 0.2748 11.00000 0.05 0.66 Q34 1 0.3196 0.8153 0.3684 11.00000 0.05 0.66 Q35 1 0.6382 0.6178 0.2270 11.00000 0.05 0.66 Q36 1 0.4955 1.0844 0.2486 11.00000 0.05 0.65 Q37 1 0.0478 0.6061 0.1711 11.00000 0.05 0.64 Q38 1 0.7206 1.1067 0.3021 11.00000 0.05 0.63 Q39 1 0.6864 1.0886 0.3470 11.00000 0.05 0.63 Q40 1 0.3222 1.3065 0.2823 11.00000 0.05 0.62 Q41 1 0.7440 0.5994 0.3188 11.00000 0.05 0.61 Q42 1 0.6353 0.5984 0.3330 11.00000 0.05 0.61 Q43 1 0.1099 0.6050 0.1659 11.00000 0.05 0.60 Q44 1 0.3392 1.1049 0.4031 11.00000 0.05 0.60 Q45 1 0.4088 0.4377 0.4924 11.00000 0.05 0.59 Q46 1 0.5819 0.6240 0.2192 11.00000 0.05 0.58 Q47 1 0.4369 0.9322 0.4794 11.00000 0.05 0.57 Q48 1 -0.0800 1.0899 0.2476 11.00000 0.05 0.57 Q49 1 0.1738 0.6212 0.3133 11.00000 0.05 0.56 Q50 1 0.3843 0.9294 0.4936 11.00000 0.05 0.56 Q51 1 0.6537 0.5921 0.3303 11.00000 0.05 0.56 Q52 1 0.2306 1.1317 0.2282 11.00000 0.05 0.56 Q53 1 0.2880 1.1239 0.0563 11.00000 0.05 0.56 Q54 1 0.5993 0.5767 0.3216 11.00000 0.05 0.55 Q55 1 0.3777 0.3200 0.3514 11.00000 0.05 0.55 Q56 1 0.4889 0.6256 0.2000 11.00000 0.05 0.55 Q57 1 0.6945 0.6152 0.2469 11.00000 0.05 0.55 Q58 1 0.1506 0.5804 0.1894 11.00000 0.05 0.55 Q59 1 0.3652 0.5807 0.4272 11.00000 0.05 0.54 Q60 1 0.8256 0.6015 0.2922 11.00000 0.05 0.53 Q61 1 0.7446 1.0978 0.3779 11.00000 0.05 0.53 Q62 1 -0.0762 0.6191 0.1165 11.00000 0.05 0.53 Q63 1 0.3768 0.2984 0.3145 11.00000 0.05 0.53 Q64 1 0.2621 0.5505 0.0762 11.00000 0.05 0.53 Q65 1 0.4640 0.7669 0.2776 11.00000 0.05 0.52 Q66 1 0.4654 0.4539 0.5490 11.00000 0.05 0.52 Q67 1 0.3707 0.6839 0.1424 11.00000 0.05 0.52 Q68 1 0.4365 0.4680 0.4159 11.00000 0.05 0.52 Q69 1 0.1449 0.5292 0.3355 11.00000 0.05 0.52 Q70 1 0.4648 1.0030 0.3582 11.00000 0.05 0.51 Q71 1 0.2001 0.6746 0.3169 11.00000 0.05 0.51 Q72 1 0.3247 0.6014 0.4211 11.00000 0.05 0.51 Q73 1 0.1701 1.1504 0.3597 11.00000 0.05 0.51 Q74 1 0.3972 0.4544 0.4841 11.00000 0.05 0.51 Q75 1 -0.0230 1.1020 0.2671 11.00000 0.05 0.51 Q76 1 -0.1046 0.9495 0.1642 11.00000 0.05 0.50 Q77 1 0.8360 0.9466 0.5686 11.00000 0.05 0.50 Q78 1 0.4063 1.1308 0.1250 11.00000 0.05 0.50 Q79 1 0.6375 1.0838 0.3628 11.00000 0.05 0.50 Q80 1 0.8631 1.1347 0.2525 11.00000 0.05 0.50 Q81 1 -0.1323 1.1253 0.1497 11.00000 0.05 0.49 Q82 1 0.4394 0.4232 0.0037 11.00000 0.05 0.49 Q83 1 0.6896 0.6056 0.3245 11.00000 0.05 0.49 Q84 1 -0.0062 1.1018 0.0772 11.00000 0.05 0.49 Q85 1 0.5199 0.7539 0.2636 11.00000 0.05 0.49 Q86 1 0.6182 1.0791 0.3771 11.00000 0.05 0.48 Q87 1 0.2359 0.8039 0.2561 11.00000 0.05 0.48 Q88 1 -0.0505 0.6025 0.2573 11.00000 0.05 0.48 Q89 1 0.6083 1.0527 0.4097 11.00000 0.05 0.48 Q90 1 -0.1343 0.4159 0.1372 11.00000 0.05 0.48 Q91 1 0.2066 0.6281 0.3861 11.00000 0.05 0.47 Q92 1 0.2858 0.7039 0.2899 11.00000 0.05 0.47 Q93 1 0.2564 1.1514 0.4384 11.00000 0.05 0.46 Q94 1 0.6310 1.0649 0.3250 11.00000 0.05 0.46 Q95 1 -0.0292 1.0863 0.1756 11.00000 0.05 0.46 Q96 1 0.2618 0.3878 0.5448 11.00000 0.05 0.46 Q97 1 0.4920 0.5206 0.4296 11.00000 0.05 0.46 Q98 1 -0.1077 1.0283 0.1055 11.00000 0.05 0.46 Q99 1 0.8048 1.0794 0.4222 11.00000 0.05 0.46 ; _shelx_res_checksum 99776 _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 1.874 _oxdiff_exptl_absorpt_empirical_full_min 0.754 loop_ _space_group_symop_operation_xyz 'x, y, z' 'x, -y, 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 0.34787(3) 0.81455(6) 0.29037(8) 0.02919(17) Uani 1 1 d . . . . . S1 S 0.38321(7) 0.9283(4) 0.4557(3) 0.0397(6) Uani 1 1 d . . . . . S2 S 0.37160(8) 0.6583(4) 0.1094(3) 0.0410(6) Uani 1 1 d . . . . . S3 S 0.32309(6) 1.0267(4) 0.1583(3) 0.0383(6) Uani 1 1 d . . . . . S4 S 0.31361(7) 0.6400(4) 0.4082(3) 0.0405(6) Uani 1 1 d . . . . . C1 C 0.4126(2) 0.9720(16) 0.3298(14) 0.042(3) Uani 1 1 d . . . . . H1A H 0.415119 0.877097 0.264876 0.050 Uiso 1 1 calc R U . . . H1B H 0.407320 1.069406 0.270483 0.050 Uiso 1 1 calc R U . . . C2 C 0.4407(3) 1.0040(19) 0.4158(15) 0.045(3) Uani 1 1 d . . . . . H2A H 0.444889 0.909820 0.480646 0.054 Uiso 1 1 calc R U . . . H2B H 0.438330 1.103222 0.475807 0.054 Uiso 1 1 calc R U . . . C3 C 0.4664(2) 1.0289(17) 0.3185(10) 0.037(2) Uani 1 1 d . . . . . H3A H 0.467843 0.932981 0.253773 0.044 Uiso 1 1 calc R U . . . H3B H 0.462741 1.127526 0.258218 0.044 Uiso 1 1 calc R U . . . C4 C 0.4954(3) 1.050(2) 0.402(2) 0.059(4) Uani 1 1 d . . . . . H4A H 0.494385 1.151670 0.460437 0.070 Uiso 1 1 calc R U . . . H4B H 0.497885 0.956594 0.469955 0.070 Uiso 1 1 calc R U . . . C5 C 0.5212(3) 1.059(2) 0.3152(13) 0.042(3) Uani 1 1 d . . . . . H5A H 0.518468 1.152415 0.247865 0.050 Uiso 1 1 calc R U . . . H5B H 0.521844 0.957700 0.256554 0.050 Uiso 1 1 calc R U . . . C6 C 0.5505(3) 1.079(2) 0.3904(18) 0.053(4) Uani 1 1 d . . . . . H6A H 0.549919 1.181653 0.447064 0.064 Uiso 1 1 calc R U . . . H6B H 0.552872 0.987260 0.459856 0.064 Uiso 1 1 calc R U . . . C7 C 0.5773(3) 1.084(2) 0.3059(16) 0.052(3) Uani 1 1 d . . . . . H7A H 0.576115 1.181965 0.242588 0.062 Uiso 1 1 calc R U . . . H7B H 0.577426 0.985977 0.243205 0.062 Uiso 1 1 calc R U . . . C8 C 0.6056(3) 1.090(2) 0.389(2) 0.057(4) Uani 1 1 d . . . . . H8A H 0.606666 0.992767 0.452533 0.068 Uiso 1 1 calc R U . . . H8B H 0.605356 1.188505 0.451920 0.068 Uiso 1 1 calc R U . . . C9 C 0.6332(3) 1.096(2) 0.3076(17) 0.055(4) Uani 1 1 d . . . . . H9A H 0.633202 0.999752 0.242538 0.066 Uiso 1 1 calc R U . . . H9B H 0.632474 1.195561 0.246469 0.066 Uiso 1 1 calc R U . . . C10 C 0.6616(3) 1.097(2) 0.392(2) 0.062(4) Uani 1 1 d . . . . . H10A H 0.662263 0.998359 0.453612 0.074 Uiso 1 1 calc R U . . . H10B H 0.661773 1.194344 0.455520 0.074 Uiso 1 1 calc R U . . . C11 C 0.6894(4) 1.101(3) 0.307(2) 0.070(4) Uani 1 1 d . . . . . H11A H 0.689358 1.003547 0.242632 0.084 Uiso 1 1 calc R U . . . H11B H 0.688965 1.199801 0.245281 0.084 Uiso 1 1 calc R U . . . C12 C 0.7172(4) 1.101(3) 0.395(3) 0.082(6) Uani 1 1 d . . . . . H12A H 0.717916 1.000731 0.455176 0.098 Uiso 1 1 calc R U . . . H12B H 0.717291 1.197094 0.459648 0.098 Uiso 1 1 calc R U . . . C13 C 0.7446(5) 1.106(3) 0.308(3) 0.089(6) Uani 1 1 d D U . . . H13A H 0.744341 1.011053 0.241639 0.106 Uiso 1 1 calc R U . . . H13B H 0.744033 1.207342 0.248428 0.106 Uiso 1 1 calc R U . . . C14 C 0.7722(5) 1.104(4) 0.395(3) 0.106(7) Uani 1 1 d D U . . . H14A H 0.772393 1.201099 0.458602 0.127 Uiso 1 1 calc R U . . . H14B H 0.772112 1.005089 0.456479 0.127 Uiso 1 1 calc R U . . . C15 C 0.7995(6) 1.104(5) 0.317(4) 0.119(8) Uani 1 1 d D U . . . H15A H 0.799456 1.205548 0.258105 0.143 Uiso 1 1 calc R U . . . H15B H 0.798213 1.010706 0.248229 0.143 Uiso 1 1 calc R U . . . C16 C 0.8288(7) 1.093(6) 0.393(6) 0.155(13) Uani 1 1 d D U . . . H16A H 0.843792 1.068766 0.323118 0.232 Uiso 1 1 calc R U . . . H16B H 0.828536 1.005995 0.464978 0.232 Uiso 1 1 calc R U . . . H16C H 0.833349 1.198581 0.439732 0.232 Uiso 1 1 calc DR U . . . C17 C 0.3806(3) 0.4715(15) 0.215(2) 0.055(3) Uani 1 1 d . U . . . H17A H 0.364419 0.450280 0.280735 0.066 Uiso 1 1 calc R U . . . H17B H 0.381484 0.377016 0.148547 0.066 Uiso 1 1 calc R U . . . C18 C 0.4090(3) 0.4794(14) 0.3031(15) 0.041(2) Uani 1 1 d . U . . . H18A H 0.411519 0.375153 0.357027 0.049 Uiso 1 1 calc R U . . . H18B H 0.407674 0.569396 0.374018 0.049 Uiso 1 1 calc R U . . . C19 C 0.4369(3) 0.5082(19) 0.2117(17) 0.051(3) Uani 1 1 d . . . . . H19A H 0.439295 0.416012 0.143808 0.061 Uiso 1 1 calc R U . . . H19B H 0.434699 0.611232 0.155684 0.061 Uiso 1 1 calc R U . . . C20 C 0.4633(3) 0.520(2) 0.3137(17) 0.058(4) Uani 1 1 d . . . . . H20A H 0.464356 0.420085 0.374961 0.070 Uiso 1 1 calc R U . . . H20B H 0.461301 0.616299 0.376990 0.070 Uiso 1 1 calc R U . . . C21 C 0.4923(4) 0.535(2) 0.229(2) 0.067(5) Uani 1 1 d . . . . . H21A H 0.491038 0.631029 0.163880 0.080 Uiso 1 1 calc R U . . . H21B H 0.495256 0.435228 0.171134 0.080 Uiso 1 1 calc R U . . . C22 C 0.5192(3) 0.558(2) 0.342(2) 0.069(5) Uani 1 1 d . . . . . H22A H 0.516476 0.660642 0.397757 0.083 Uiso 1 1 calc R U . . . H22B H 0.519674 0.464993 0.410878 0.083 Uiso 1 1 calc R U . . . C23 C 0.5483(4) 0.566(3) 0.266(2) 0.065(5) Uani 1 1 d . . . . . H23A H 0.550225 0.464928 0.208788 0.078 Uiso 1 1 calc R U . . . H23B H 0.547391 0.660149 0.198815 0.078 Uiso 1 1 calc R U . . . C24 C 0.5752(3) 0.584(3) 0.361(2) 0.063(4) Uani 1 1 d . . . . . H24A H 0.576098 0.491265 0.429812 0.076 Uiso 1 1 calc R U . . . H24B H 0.573540 0.686653 0.417881 0.076 Uiso 1 1 calc R U . . . C25 C 0.6039(4) 0.590(2) 0.283(2) 0.065(4) Uani 1 1 d . U . . . H25A H 0.603703 0.688390 0.220572 0.078 Uiso 1 1 calc R U . . . H25B H 0.604694 0.492209 0.219338 0.078 Uiso 1 1 calc R U . . . C26 C 0.6319(3) 0.593(2) 0.379(2) 0.064(4) Uani 1 1 d . U . . . H26A H 0.631298 0.691518 0.441667 0.077 Uiso 1 1 calc R U . . . H26B H 0.632061 0.495140 0.442078 0.077 Uiso 1 1 calc R U . . . C27 C 0.6604(4) 0.597(3) 0.298(3) 0.072(4) Uani 1 1 d . . . . . H27A H 0.660806 0.498651 0.234688 0.086 Uiso 1 1 calc R U . . . H27B H 0.660134 0.694867 0.235007 0.086 Uiso 1 1 calc R U . . . C28 C 0.6880(4) 0.599(3) 0.389(3) 0.076(5) Uani 1 1 d . . . . . H28A H 0.687817 0.697453 0.452014 0.091 Uiso 1 1 calc R U . . . H28B H 0.688459 0.500962 0.451922 0.091 Uiso 1 1 calc R U . . . C29 C 0.7153(4) 0.602(3) 0.306(3) 0.079(5) Uani 1 1 d D U . . . H29A H 0.714993 0.505783 0.240897 0.095 Uiso 1 1 calc R U . . . H29B H 0.714852 0.701899 0.244772 0.095 Uiso 1 1 calc R U . . . C30 C 0.7431(5) 0.601(4) 0.391(3) 0.092(6) Uani 1 1 d D U . . . H30A H 0.743583 0.499890 0.450061 0.110 Uiso 1 1 calc R U . . . H30B H 0.743058 0.695654 0.457079 0.110 Uiso 1 1 calc R U . . . C31 C 0.7705(5) 0.607(4) 0.311(3) 0.098(6) Uani 1 1 d D U . . . H31A H 0.769756 0.708457 0.252271 0.117 Uiso 1 1 calc R U . . . H31B H 0.770027 0.513382 0.243270 0.117 Uiso 1 1 calc R U . . . C32 C 0.7996(6) 0.604(5) 0.387(4) 0.120(9) Uani 1 1 d D U . . . H32A H 0.814999 0.597968 0.316688 0.181 Uiso 1 1 calc R U . . . H32B H 0.800890 0.507867 0.450294 0.181 Uiso 1 1 calc R U . . . H32C H 0.802159 0.704373 0.444434 0.181 Uiso 1 1 calc R U . . . C33 C 0.3123(3) 1.1721(12) 0.293(2) 0.043(2) Uani 1 1 d . . . . . H33A H 0.327387 1.172539 0.372254 0.051 Uiso 1 1 calc R U . . . H33B H 0.311793 1.283375 0.250250 0.051 Uiso 1 1 calc R U . . . C34 C 0.2819(3) 1.137(2) 0.3580(17) 0.051(3) Uani 1 1 d . . . . . H34A H 0.282364 1.026753 0.403199 0.061 Uiso 1 1 calc R U . . . H34B H 0.278347 1.218782 0.434056 0.061 Uiso 1 1 calc R U . . . C35 C 0.2570(3) 1.1435(18) 0.2470(16) 0.047(3) Uani 1 1 d . . . . . H35A H 0.259592 1.055534 0.175201 0.057 Uiso 1 1 calc R U . . . H35B H 0.257374 1.250456 0.196419 0.057 Uiso 1 1 calc R U . . . C36 C 0.2272(3) 1.122(2) 0.315(2) 0.059(4) Uani 1 1 d . U . . . H36A H 0.224717 1.208786 0.388577 0.070 Uiso 1 1 calc R U . . . H36B H 0.226630 1.014182 0.364408 0.070 Uiso 1 1 calc R U . . . C37 C 0.2016(4) 1.132(2) 0.2013(19) 0.058(4) Uani 1 1 d . U . . . H37A H 0.202466 1.240712 0.153406 0.069 Uiso 1 1 calc R U . . . H37B H 0.204734 1.047299 0.127394 0.069 Uiso 1 1 calc R U . . . C38 C 0.1712(3) 1.110(2) 0.256(2) 0.058(4) Uani 1 1 d . . . . . H38A H 0.170853 1.002812 0.306245 0.069 Uiso 1 1 calc R U . . . H38B H 0.168414 1.195888 0.330064 0.069 Uiso 1 1 calc R U . . . C39 C 0.1454(4) 1.116(3) 0.156(2) 0.067(5) Uani 1 1 d . . . . . H39A H 0.146657 1.024257 0.086050 0.080 Uiso 1 1 calc R U . . . H39B H 0.145663 1.220118 0.100922 0.080 Uiso 1 1 calc R U . . . C40 C 0.1164(3) 1.103(2) 0.2316(15) 0.047(3) Uani 1 1 d . . . . . H40A H 0.115826 0.997127 0.283988 0.056 Uiso 1 1 calc R U . . . H40B H 0.115341 1.192521 0.303239 0.056 Uiso 1 1 calc R U . . . C41 C 0.0897(4) 1.114(3) 0.129(2) 0.067(5) Uani 1 1 d . . . . . H41A H 0.090461 1.218124 0.074893 0.081 Uiso 1 1 calc R U . . . H41B H 0.090414 1.022253 0.058984 0.081 Uiso 1 1 calc R U . . . C42 C 0.0614(4) 1.105(2) 0.205(2) 0.061(4) Uani 1 1 d . . . . . H42A H 0.060140 1.200678 0.269962 0.073 Uiso 1 1 calc R U . . . H42B H 0.061251 1.004233 0.263945 0.073 Uiso 1 1 calc R U . . . C43 C 0.0343(4) 1.104(3) 0.100(2) 0.071(5) Uani 1 1 d . . . . . H43A H 0.035013 1.202289 0.037443 0.085 Uiso 1 1 calc R U . . . H43B H 0.034972 1.005551 0.038766 0.085 Uiso 1 1 calc R U . . . C44 C 0.0062(4) 1.105(2) 0.177(3) 0.066(4) Uani 1 1 d . . . . . H44A H 0.005303 1.206346 0.236014 0.080 Uiso 1 1 calc R U . . . H44B H 0.005908 1.009874 0.242782 0.080 Uiso 1 1 calc R U . . . C45 C -0.0208(4) 1.098(3) 0.075(3) 0.082(6) Uani 1 1 d D U . . . H45A H -0.020021 1.191144 0.006634 0.099 Uiso 1 1 calc R U . . . H45B H -0.020327 0.995088 0.019312 0.099 Uiso 1 1 calc R U . . . C46 C -0.0495(4) 1.107(3) 0.152(2) 0.076(5) Uani 1 1 d D U . . . H46A H -0.050097 1.015290 0.221984 0.091 Uiso 1 1 calc R U . . . H46B H -0.050064 1.211015 0.206998 0.091 Uiso 1 1 calc R U . . . C47 C -0.0761(5) 1.098(4) 0.055(3) 0.096(6) Uani 1 1 d D U . . . H47A H -0.075436 0.994363 -0.000677 0.116 Uiso 1 1 calc R U . . . H47B H -0.075695 1.190327 -0.013711 0.116 Uiso 1 1 calc R U . . . C48 C -0.1047(5) 1.104(5) 0.133(4) 0.110(8) Uani 1 1 d D U . . . H48A H -0.121145 1.087406 0.064072 0.164 Uiso 1 1 calc R U . . . H48B H -0.106598 1.211071 0.179759 0.164 Uiso 1 1 calc R U . . . H48C H -0.104771 1.016818 0.205909 0.164 Uiso 1 1 calc R U . . . C49 C 0.2842(2) 0.6422(13) 0.2673(10) 0.030(2) Uani 1 1 d . . . . . H49A H 0.284719 0.746846 0.213221 0.036 Uiso 1 1 calc R U . . . H49B H 0.287028 0.550650 0.199229 0.036 Uiso 1 1 calc R U . . . C50 C 0.2548(3) 0.6241(17) 0.3372(14) 0.044(3) Uani 1 1 d . . . . . H50A H 0.252483 0.713060 0.408397 0.052 Uiso 1 1 calc R U . . . H50B H 0.254168 0.517648 0.388582 0.052 Uiso 1 1 calc R U . . . C51 C 0.2294(3) 0.6318(19) 0.2241(19) 0.051(3) Uani 1 1 d . . . . . H51A H 0.230461 0.737446 0.171805 0.062 Uiso 1 1 calc R U . . . H51B H 0.231828 0.542188 0.153726 0.062 Uiso 1 1 calc R U . . . C52 C 0.1999(3) 0.617(2) 0.285(3) 0.066(4) Uani 1 1 d . . . . . H52A H 0.197643 0.707435 0.355278 0.079 Uiso 1 1 calc R U . . . H52B H 0.199189 0.512395 0.339168 0.079 Uiso 1 1 calc R U . . . C53 C 0.1737(4) 0.622(2) 0.178(2) 0.064(4) Uani 1 1 d . . . . . H53A H 0.174572 0.725885 0.123091 0.076 Uiso 1 1 calc R U . . . H53B H 0.175767 0.530428 0.109052 0.076 Uiso 1 1 calc R U . . . C54 C 0.1442(3) 0.610(2) 0.2420(19) 0.056(4) Uani 1 1 d . . . . . H54A H 0.142177 0.701568 0.310605 0.067 Uiso 1 1 calc R U . . . H54B H 0.143498 0.506191 0.297888 0.067 Uiso 1 1 calc R U . . . C55 C 0.1179(3) 0.613(2) 0.1384(16) 0.056(4) Uani 1 1 d . . . . . H55A H 0.118912 0.517660 0.072244 0.067 Uiso 1 1 calc R U . . . H55B H 0.118378 0.714335 0.080124 0.067 Uiso 1 1 calc R U . . . C56 C 0.0894(3) 0.606(2) 0.2166(17) 0.052(3) Uani 1 1 d . . . . . H56A H 0.088958 0.503466 0.274041 0.062 Uiso 1 1 calc R U . . . H56B H 0.088641 0.699853 0.283708 0.062 Uiso 1 1 calc R U . . . C57 C 0.0629(3) 0.611(3) 0.1163(19) 0.063(4) Uani 1 1 d . . . . . H57A H 0.063657 0.515967 0.049734 0.076 Uiso 1 1 calc R U . . . H57B H 0.063532 0.712306 0.058150 0.076 Uiso 1 1 calc R U . . . C58 C 0.0344(3) 0.605(2) 0.192(2) 0.062(4) Uani 1 1 d . . . . . H58A H 0.033342 0.702211 0.255927 0.074 Uiso 1 1 calc R U . . . H58B H 0.034058 0.505690 0.252608 0.074 Uiso 1 1 calc R U . . . C59 C 0.0073(4) 0.605(3) 0.088(3) 0.077(5) Uani 1 1 d . . . . . H59A H 0.007744 0.703171 0.026134 0.092 Uiso 1 1 calc R U . . . H59B H 0.007989 0.506418 0.025843 0.092 Uiso 1 1 calc R U . . . C60 C -0.0217(4) 0.603(3) 0.168(3) 0.071(5) Uani 1 1 d . . . . . H60A H -0.021851 0.505626 0.231704 0.085 Uiso 1 1 calc R U . . . H60B H -0.022301 0.702047 0.230289 0.085 Uiso 1 1 calc R U . . . C61 C -0.0490(5) 0.601(4) 0.071(3) 0.093(7) Uani 1 1 d D U . . . H61A H -0.048676 0.697104 0.006461 0.111 Uiso 1 1 calc R U . . . H61B H -0.048575 0.500741 0.010292 0.111 Uiso 1 1 calc R U . . . C62 C -0.0775(5) 0.602(3) 0.149(3) 0.092(6) Uani 1 1 d D U . . . H62A H -0.077572 0.506324 0.214429 0.110 Uiso 1 1 calc R U . . . H62B H -0.077836 0.702349 0.209229 0.110 Uiso 1 1 calc R U . . . C63 C -0.1050(6) 0.598(5) 0.057(3) 0.110(8) Uani 1 1 d D U . . . H63A H -0.104413 0.690211 -0.011857 0.132 Uiso 1 1 calc R U . . . H63B H -0.105196 0.494732 0.001110 0.132 Uiso 1 1 calc R U . . . C64 C -0.1328(8) 0.609(7) 0.133(6) 0.160(13) Uani 1 1 d D U . . . H64A H -0.140219 0.721733 0.128195 0.241 Uiso 1 1 calc R U . . . H64B H -0.129477 0.576639 0.233561 0.241 Uiso 1 1 calc R U . . . H64C H -0.147308 0.534525 0.087024 0.241 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 0.0221(2) 0.0341(2) 0.0312(3) -0.0037(3) 0.0001(3) 0.0020(3) S1 0.0309(12) 0.0545(15) 0.0336(12) -0.0104(11) -0.0009(10) -0.0040(11) S2 0.0399(16) 0.0499(14) 0.0330(13) -0.0072(11) -0.0017(12) 0.0104(12) S3 0.0351(13) 0.0469(14) 0.0330(12) 0.0041(10) 0.0021(10) 0.0089(10) S4 0.0317(13) 0.0500(14) 0.0394(14) 0.0055(12) -0.0043(11) -0.0064(12) C1 0.024(5) 0.048(6) 0.053(7) 0.003(5) -0.004(4) -0.009(4) C2 0.030(5) 0.065(7) 0.041(6) 0.011(5) -0.001(5) -0.007(5) C3 0.025(4) 0.060(6) 0.025(5) 0.011(4) 0.005(3) -0.010(4) C4 0.019(5) 0.077(10) 0.080(11) -0.019(8) 0.004(6) -0.003(5) C5 0.022(5) 0.074(8) 0.030(6) -0.010(5) 0.002(4) -0.008(5) C6 0.029(6) 0.079(10) 0.053(8) -0.018(7) 0.006(5) -0.008(6) C7 0.031(6) 0.094(10) 0.031(6) -0.002(7) 0.002(5) -0.006(6) C8 0.026(6) 0.079(10) 0.065(9) -0.005(8) -0.005(6) -0.003(6) C9 0.032(6) 0.095(10) 0.037(7) 0.000(7) -0.008(5) 0.000(6) C10 0.027(6) 0.084(11) 0.075(11) -0.003(9) 0.007(6) -0.010(6) C11 0.052(8) 0.101(13) 0.058(10) -0.011(10) 0.007(8) 0.003(8) C12 0.036(8) 0.100(15) 0.109(17) -0.003(13) 0.003(9) -0.004(8) C13 0.091(11) 0.097(14) 0.079(14) 0.011(13) 0.012(11) 0.006(11) C14 0.091(9) 0.111(13) 0.115(12) -0.005(11) -0.001(9) 0.000(10) C15 0.106(10) 0.129(13) 0.123(14) 0.004(12) 0.013(9) 0.004(11) C16 0.104(12) 0.16(2) 0.20(3) -0.01(2) -0.005(16) -0.003(18) C17 0.047(7) 0.031(5) 0.086(10) -0.018(6) 0.004(6) 0.003(5) C18 0.043(5) 0.043(5) 0.036(5) -0.004(5) 0.001(5) 0.014(4) C19 0.041(7) 0.052(7) 0.060(8) -0.003(6) 0.014(6) 0.010(5) C20 0.041(6) 0.080(9) 0.054(9) 0.032(8) 0.007(6) 0.011(6) C21 0.038(8) 0.079(11) 0.085(12) 0.014(9) 0.014(7) 0.017(7) C22 0.034(7) 0.076(10) 0.099(14) 0.027(9) 0.019(7) 0.018(7) C23 0.043(7) 0.096(12) 0.058(11) 0.036(9) 0.014(7) 0.008(7) C24 0.030(7) 0.089(11) 0.071(10) 0.023(9) 0.017(6) 0.017(7) C25 0.051(7) 0.096(11) 0.051(8) 0.012(9) 0.034(7) 0.007(7) C26 0.034(7) 0.085(11) 0.074(11) 0.009(9) 0.026(6) 0.002(7) C27 0.053(8) 0.101(12) 0.065(10) -0.003(11) 0.029(9) 0.003(8) C28 0.040(8) 0.098(14) 0.091(14) 0.010(11) 0.020(9) -0.007(8) C29 0.071(9) 0.104(14) 0.063(11) -0.012(11) 0.009(9) 0.007(10) C30 0.074(8) 0.101(11) 0.100(11) -0.005(10) -0.002(8) -0.003(9) C31 0.083(8) 0.110(11) 0.101(12) 0.008(11) 0.006(8) 0.004(9) C32 0.082(10) 0.14(2) 0.14(2) -0.012(17) -0.002(13) 0.001(14) C33 0.032(5) 0.039(4) 0.055(6) -0.008(5) -0.011(7) 0.001(4) C34 0.032(6) 0.058(7) 0.062(8) 0.010(7) 0.009(5) 0.008(6) C35 0.034(6) 0.053(6) 0.055(8) 0.008(5) 0.001(5) -0.003(5) C36 0.032(6) 0.069(8) 0.075(11) 0.008(8) -0.003(6) 0.017(6) C37 0.049(8) 0.060(8) 0.064(10) 0.004(7) 0.005(6) -0.007(7) C38 0.035(7) 0.074(10) 0.064(11) 0.022(8) -0.005(6) 0.009(6) C39 0.050(9) 0.096(13) 0.054(9) 0.028(9) 0.001(7) -0.006(9) C40 0.035(6) 0.072(9) 0.033(6) 0.006(6) -0.013(5) -0.007(6) C41 0.043(8) 0.100(13) 0.057(10) 0.005(9) -0.017(7) 0.006(8) C42 0.043(8) 0.064(9) 0.074(11) -0.005(8) -0.016(7) 0.002(6) C43 0.037(8) 0.106(14) 0.069(11) 0.021(11) -0.005(7) 0.000(8) C44 0.040(8) 0.066(9) 0.093(14) 0.005(9) 0.001(8) -0.003(7) C45 0.052(8) 0.110(16) 0.084(14) 0.013(12) -0.008(8) 0.002(10) C46 0.063(7) 0.083(9) 0.081(10) 0.003(8) 0.004(7) 0.000(8) C47 0.069(8) 0.116(12) 0.104(12) 0.006(10) -0.009(8) 0.000(9) C48 0.075(10) 0.130(18) 0.123(19) 0.007(16) 0.006(12) -0.004(13) C49 0.032(5) 0.034(4) 0.024(5) -0.002(3) 0.000(3) -0.003(3) C50 0.033(6) 0.050(6) 0.049(7) 0.000(5) 0.007(4) 0.003(5) C51 0.039(7) 0.048(6) 0.068(9) 0.006(6) -0.003(6) 0.000(5) C52 0.037(6) 0.062(8) 0.099(13) -0.009(11) 0.013(9) 0.002(6) C53 0.050(8) 0.066(9) 0.075(11) 0.024(8) 0.006(8) -0.002(7) C54 0.036(7) 0.070(9) 0.061(9) 0.031(7) -0.004(6) 0.005(6) C55 0.045(8) 0.088(11) 0.035(7) -0.006(7) -0.004(5) -0.003(7) C56 0.035(7) 0.068(9) 0.050(8) 0.002(7) -0.015(5) -0.006(6) C57 0.030(7) 0.108(13) 0.051(8) 0.008(9) -0.002(6) -0.007(7) C58 0.033(7) 0.071(10) 0.081(12) 0.016(8) -0.005(7) -0.002(6) C59 0.040(8) 0.115(16) 0.075(12) 0.019(12) -0.006(8) 0.002(9) C60 0.049(9) 0.074(11) 0.090(14) 0.006(10) 0.005(9) 0.001(8) C61 0.059(9) 0.121(19) 0.096(16) 0.013(15) -0.019(9) 0.005(12) C62 0.089(9) 0.094(11) 0.093(11) -0.006(9) 0.008(8) -0.005(9) C63 0.085(9) 0.125(13) 0.120(13) 0.011(11) 0.001(9) -0.001(10) C64 0.105(12) 0.20(2) 0.17(2) 0.01(2) 0.030(16) 0.01(2) 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' Sn Sn -0.6537 1.4246 '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 S1 Sn1 S2 110.37(11) . . ? S1 Sn1 S3 110.54(11) . . ? S1 Sn1 S4 111.76(11) . . ? S2 Sn1 S4 109.03(12) . . ? S3 Sn1 S2 103.81(11) . . ? S3 Sn1 S4 111.03(11) . . ? C1 S1 Sn1 98.9(4) . . ? C17 S2 Sn1 99.0(5) . . ? C33 S3 Sn1 104.5(5) . . ? C49 S4 Sn1 97.9(3) . . ? S1 C1 H1A 110.0 . . ? S1 C1 H1B 110.0 . . ? H1A C1 H1B 108.4 . . ? C2 C1 S1 108.6(9) . . ? C2 C1 H1A 110.0 . . ? C2 C1 H1B 110.0 . . ? C1 C2 H2A 109.3 . . ? C1 C2 H2B 109.3 . . ? C1 C2 C3 111.5(10) . . ? H2A C2 H2B 108.0 . . ? C3 C2 H2A 109.3 . . ? C3 C2 H2B 109.3 . . ? C2 C3 H3A 109.1 . . ? C2 C3 H3B 109.1 . . ? H3A C3 H3B 107.8 . . ? C4 C3 C2 112.6(10) . . ? C4 C3 H3A 109.1 . . ? C4 C3 H3B 109.1 . . ? C3 C4 H4A 108.5 . . ? C3 C4 H4B 108.5 . . ? H4A C4 H4B 107.5 . . ? C5 C4 C3 115.1(14) . . ? C5 C4 H4A 108.5 . . ? C5 C4 H4B 108.5 . . ? C4 C5 H5A 107.8 . . ? C4 C5 H5B 107.8 . . ? C4 C5 C6 118.1(12) . . ? H5A C5 H5B 107.1 . . ? C6 C5 H5A 107.8 . . ? C6 C5 H5B 107.8 . . ? C5 C6 H6A 107.4 . . ? C5 C6 H6B 107.4 . . ? H6A C6 H6B 106.9 . . ? C7 C6 C5 119.8(13) . . ? C7 C6 H6A 107.4 . . ? C7 C6 H6B 107.4 . . ? C6 C7 H7A 108.2 . . ? C6 C7 H7B 108.2 . . ? C6 C7 C8 116.4(13) . . ? H7A C7 H7B 107.3 . . ? C8 C7 H7A 108.2 . . ? C8 C7 H7B 108.2 . . ? C7 C8 H8A 107.8 . . ? C7 C8 H8B 107.8 . . ? C7 C8 C9 118.0(14) . . ? H8A C8 H8B 107.1 . . ? C9 C8 H8A 107.8 . . ? C9 C8 H8B 107.8 . . ? C8 C9 H9A 107.9 . . ? C8 C9 H9B 107.9 . . ? H9A C9 H9B 107.2 . . ? C10 C9 C8 117.8(14) . . ? C10 C9 H9A 107.9 . . ? C10 C9 H9B 107.9 . . ? C9 C10 H10A 108.0 . . ? C9 C10 H10B 108.0 . . ? C9 C10 C11 117.1(16) . . ? H10A C10 H10B 107.3 . . ? C11 C10 H10A 108.0 . . ? C11 C10 H10B 108.0 . . ? C10 C11 H11A 108.4 . . ? C10 C11 H11B 108.4 . . ? H11A C11 H11B 107.5 . . ? C12 C11 C10 115.3(19) . . ? C12 C11 H11A 108.4 . . ? C12 C11 H11B 108.4 . . ? C11 C12 H12A 108.7 . . ? C11 C12 H12B 108.7 . . ? C11 C12 C13 114(2) . . ? H12A C12 H12B 107.6 . . ? C13 C12 H12A 108.7 . . ? C13 C12 H12B 108.7 . . ? C12 C13 H13A 108.7 . . ? C12 C13 H13B 108.7 . . ? H13A C13 H13B 107.6 . . ? C14 C13 C12 114(2) . . ? C14 C13 H13A 108.7 . . ? C14 C13 H13B 108.7 . . ? C13 C14 H14A 108.0 . . ? C13 C14 H14B 108.0 . . ? H14A C14 H14B 107.3 . . ? C15 C14 C13 117(2) . . ? C15 C14 H14A 108.0 . . ? C15 C14 H14B 108.0 . . ? C14 C15 H15A 106.9 . . ? C14 C15 H15B 106.9 . . ? C14 C15 C16 122(3) . . ? H15A C15 H15B 106.7 . . ? C16 C15 H15A 106.9 . . ? C16 C15 H15B 106.9 . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16B 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? S2 C17 H17A 108.5 . . ? S2 C17 H17B 108.5 . . ? H17A C17 H17B 107.5 . . ? C18 C17 S2 115.1(9) . . ? C18 C17 H17A 108.5 . . ? C18 C17 H17B 108.5 . . ? C17 C18 H18A 108.7 . . ? C17 C18 H18B 108.7 . . ? C17 C18 C19 114.1(12) . . ? H18A C18 H18B 107.6 . . ? C19 C18 H18A 108.7 . . ? C19 C18 H18B 108.7 . . ? C18 C19 H19A 110.1 . . ? C18 C19 H19B 110.1 . . ? H19A C19 H19B 108.4 . . ? C20 C19 C18 108.2(12) . . ? C20 C19 H19A 110.1 . . ? C20 C19 H19B 110.1 . . ? C19 C20 H20A 109.4 . . ? C19 C20 H20B 109.4 . . ? C19 C20 C21 111.0(14) . . ? H20A C20 H20B 108.0 . . ? C21 C20 H20A 109.4 . . ? C21 C20 H20B 109.4 . . ? C20 C21 H21A 109.9 . . ? C20 C21 H21B 109.9 . . ? C20 C21 C22 108.7(15) . . ? H21A C21 H21B 108.3 . . ? C22 C21 H21A 109.9 . . ? C22 C21 H21B 109.9 . . ? C21 C22 H22A 109.4 . . ? C21 C22 H22B 109.4 . . ? H22A C22 H22B 108.0 . . ? C23 C22 C21 111.0(16) . . ? C23 C22 H22A 109.4 . . ? C23 C22 H22B 109.4 . . ? C22 C23 H23A 108.3 . . ? C22 C23 H23B 108.3 . . ? H23A C23 H23B 107.4 . . ? C24 C23 C22 116.1(16) . . ? C24 C23 H23A 108.3 . . ? C24 C23 H23B 108.3 . . ? C23 C24 H24A 108.5 . . ? C23 C24 H24B 108.5 . . ? C23 C24 C25 114.9(16) . . ? H24A C24 H24B 107.5 . . ? C25 C24 H24A 108.5 . . ? C25 C24 H24B 108.5 . . ? C24 C25 H25A 108.4 . . ? C24 C25 H25B 108.4 . . ? C24 C25 C26 115.5(15) . . ? H25A C25 H25B 107.5 . . ? C26 C25 H25A 108.4 . . ? C26 C25 H25B 108.4 . . ? C25 C26 H26A 108.6 . . ? C25 C26 H26B 108.6 . . ? H26A C26 H26B 107.6 . . ? C27 C26 C25 114.5(16) . . ? C27 C26 H26A 108.6 . . ? C27 C26 H26B 108.6 . . ? C26 C27 H27A 108.4 . . ? C26 C27 H27B 108.4 . . ? H27A C27 H27B 107.4 . . ? C28 C27 C26 115.6(18) . . ? C28 C27 H27A 108.4 . . ? C28 C27 H27B 108.4 . . ? C27 C28 H28A 108.8 . . ? C27 C28 H28B 108.8 . . ? H28A C28 H28B 107.7 . . ? C29 C28 C27 113.9(19) . . ? C29 C28 H28A 108.8 . . ? C29 C28 H28B 108.8 . . ? C28 C29 H29A 108.3 . . ? C28 C29 H29B 108.3 . . ? H29A C29 H29B 107.4 . . ? C30 C29 C28 116(2) . . ? C30 C29 H29A 108.3 . . ? C30 C29 H29B 108.3 . . ? C29 C30 H30A 107.9 . . ? C29 C30 H30B 107.9 . . ? C29 C30 C31 117(2) . . ? H30A C30 H30B 107.2 . . ? C31 C30 H30A 107.9 . . ? C31 C30 H30B 107.9 . . ? C30 C31 H31A 107.0 . . ? C30 C31 H31B 107.0 . . ? C30 C31 C32 121(3) . . ? H31A C31 H31B 106.7 . . ? C32 C31 H31A 107.0 . . ? C32 C31 H31B 107.0 . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? H32A C32 H32B 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? S3 C33 H33A 108.6 . . ? S3 C33 H33B 108.6 . . ? H33A C33 H33B 107.5 . . ? C34 C33 S3 114.8(9) . . ? C34 C33 H33A 108.6 . . ? C34 C33 H33B 108.6 . . ? C33 C34 H34A 109.0 . . ? C33 C34 H34B 109.0 . . ? H34A C34 H34B 107.8 . . ? C35 C34 C33 112.8(13) . . ? C35 C34 H34A 109.0 . . ? C35 C34 H34B 109.0 . . ? C34 C35 H35A 109.3 . . ? C34 C35 H35B 109.3 . . ? C34 C35 C36 111.7(12) . . ? H35A C35 H35B 108.0 . . ? C36 C35 H35A 109.3 . . ? C36 C35 H35B 109.3 . . ? C35 C36 H36A 109.3 . . ? C35 C36 H36B 109.3 . . ? C35 C36 C37 111.5(14) . . ? H36A C36 H36B 108.0 . . ? C37 C36 H36A 109.3 . . ? C37 C36 H36B 109.3 . . ? C36 C37 H37A 108.3 . . ? C36 C37 H37B 108.3 . . ? H37A C37 H37B 107.4 . . ? C38 C37 C36 116.1(14) . . ? C38 C37 H37A 108.3 . . ? C38 C37 H37B 108.3 . . ? C37 C38 H38A 107.3 . . ? C37 C38 H38B 107.3 . . ? H38A C38 H38B 106.9 . . ? C39 C38 C37 120.1(16) . . ? C39 C38 H38A 107.3 . . ? C39 C38 H38B 107.3 . . ? C38 C39 H39A 109.0 . . ? C38 C39 H39B 109.0 . . ? C38 C39 C40 112.8(15) . . ? H39A C39 H39B 107.8 . . ? C40 C39 H39A 109.0 . . ? C40 C39 H39B 109.0 . . ? C39 C40 H40A 109.0 . . ? C39 C40 H40B 109.0 . . ? H40A C40 H40B 107.8 . . ? C41 C40 C39 113.0(13) . . ? C41 C40 H40A 109.0 . . ? C41 C40 H40B 109.0 . . ? C40 C41 H41A 109.1 . . ? C40 C41 H41B 109.1 . . ? H41A C41 H41B 107.8 . . ? C42 C41 C40 112.7(15) . . ? C42 C41 H41A 109.1 . . ? C42 C41 H41B 109.1 . . ? C41 C42 H42A 109.0 . . ? C41 C42 H42B 109.0 . . ? C41 C42 C43 113.0(15) . . ? H42A C42 H42B 107.8 . . ? C43 C42 H42A 109.0 . . ? C43 C42 H42B 109.0 . . ? C42 C43 H43A 109.1 . . ? C42 C43 H43B 109.1 . . ? H43A C43 H43B 107.8 . . ? C44 C43 C42 112.5(18) . . ? C44 C43 H43A 109.1 . . ? C44 C43 H43B 109.1 . . ? C43 C44 H44A 109.0 . . ? C43 C44 H44B 109.0 . . ? C43 C44 C45 113.1(18) . . ? H44A C44 H44B 107.8 . . ? C45 C44 H44A 109.0 . . ? C45 C44 H44B 109.0 . . ? C44 C45 H45A 108.9 . . ? C44 C45 H45B 108.9 . . ? H45A C45 H45B 107.7 . . ? C46 C45 C44 113.4(19) . . ? C46 C45 H45A 108.9 . . ? C46 C45 H45B 108.9 . . ? C45 C46 H46A 108.7 . . ? C45 C46 H46B 108.7 . . ? H46A C46 H46B 107.6 . . ? C47 C46 C45 114.2(19) . . ? C47 C46 H46A 108.7 . . ? C47 C46 H46B 108.7 . . ? C46 C47 H47A 108.8 . . ? C46 C47 H47B 108.8 . . ? C46 C47 C48 114(2) . . ? H47A C47 H47B 107.7 . . ? C48 C47 H47A 108.8 . . ? C48 C47 H47B 108.8 . . ? 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 . . ? S4 C49 H49A 109.9 . . ? S4 C49 H49B 109.9 . . ? H49A C49 H49B 108.3 . . ? C50 C49 S4 109.0(7) . . ? C50 C49 H49A 109.9 . . ? C50 C49 H49B 109.9 . . ? C49 C50 H50A 109.4 . . ? C49 C50 H50B 109.4 . . ? C49 C50 C51 111.0(11) . . ? H50A C50 H50B 108.0 . . ? C51 C50 H50A 109.4 . . ? C51 C50 H50B 109.4 . . ? C50 C51 H51A 108.8 . . ? C50 C51 H51B 108.8 . . ? H51A C51 H51B 107.7 . . ? C52 C51 C50 113.8(15) . . ? C52 C51 H51A 108.8 . . ? C52 C51 H51B 108.8 . . ? C51 C52 H52A 108.2 . . ? C51 C52 H52B 108.2 . . ? C51 C52 C53 116.3(19) . . ? H52A C52 H52B 107.4 . . ? C53 C52 H52A 108.2 . . ? C53 C52 H52B 108.2 . . ? C52 C53 H53A 108.4 . . ? C52 C53 H53B 108.4 . . ? H53A C53 H53B 107.4 . . ? C54 C53 C52 115.6(16) . . ? C54 C53 H53A 108.4 . . ? C54 C53 H53B 108.4 . . ? C53 C54 H54A 108.1 . . ? C53 C54 H54B 108.1 . . ? C53 C54 C55 116.7(15) . . ? H54A C54 H54B 107.3 . . ? C55 C54 H54A 108.1 . . ? C55 C54 H54B 108.1 . . ? C54 C55 H55A 109.3 . . ? C54 C55 H55B 109.3 . . ? C54 C55 C56 111.5(12) . . ? H55A C55 H55B 108.0 . . ? C56 C55 H55A 109.3 . . ? C56 C55 H55B 109.3 . . ? C55 C56 H56A 109.0 . . ? C55 C56 H56B 109.0 . . ? H56A C56 H56B 107.8 . . ? C57 C56 C55 112.7(13) . . ? C57 C56 H56A 109.0 . . ? C57 C56 H56B 109.0 . . ? C56 C57 H57A 108.9 . . ? C56 C57 H57B 108.9 . . ? C56 C57 C58 113.5(14) . . ? H57A C57 H57B 107.7 . . ? C58 C57 H57A 108.9 . . ? C58 C57 H57B 108.9 . . ? C57 C58 H58A 108.9 . . ? C57 C58 H58B 108.9 . . ? C57 C58 C59 113.4(16) . . ? H58A C58 H58B 107.7 . . ? C59 C58 H58A 108.9 . . ? C59 C58 H58B 108.9 . . ? C58 C59 H59A 109.1 . . ? C58 C59 H59B 109.1 . . ? H59A C59 H59B 107.9 . . ? C60 C59 C58 112.4(18) . . ? C60 C59 H59A 109.1 . . ? C60 C59 H59B 109.1 . . ? C59 C60 H60A 108.7 . . ? C59 C60 H60B 108.7 . . ? H60A C60 H60B 107.6 . . ? C61 C60 C59 114(2) . . ? C61 C60 H60A 108.7 . . ? C61 C60 H60B 108.7 . . ? C60 C61 H61A 108.6 . . ? C60 C61 H61B 108.6 . . ? H61A C61 H61B 107.6 . . ? C62 C61 C60 115(2) . . ? C62 C61 H61A 108.6 . . ? C62 C61 H61B 108.6 . . ? C61 C62 H62A 108.2 . . ? C61 C62 H62B 108.2 . . ? H62A C62 H62B 107.3 . . ? C63 C62 C61 116(2) . . ? C63 C62 H62A 108.2 . . ? C63 C62 H62B 108.2 . . ? C62 C63 H63A 108.2 . . ? C62 C63 H63B 108.2 . . ? H63A C63 H63B 107.3 . . ? C64 C63 C62 117(3) . . ? C64 C63 H63A 108.2 . . ? C64 C63 H63B 108.2 . . ? C63 C64 H64A 109.5 . . ? C63 C64 H64B 109.5 . . ? C63 C64 H64C 109.5 . . ? H64A C64 H64B 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 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 S1 2.376(3) . ? Sn1 S2 2.402(3) . ? Sn1 S3 2.381(3) . ? Sn1 S4 2.407(3) . ? S1 C1 1.849(13) . ? S2 C17 1.849(16) . ? S3 C33 1.808(17) . ? S4 C49 1.843(10) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C1 C2 1.511(16) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C2 C3 1.523(15) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C3 C4 1.521(18) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C4 C5 1.459(19) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C5 C6 1.495(18) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C6 C7 1.480(19) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C7 C8 1.483(19) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C8 C9 1.49(2) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C9 C10 1.49(2) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C10 C11 1.52(2) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C11 C12 1.49(3) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C12 C13 1.51(3) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C13 C14 1.47(2) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C14 C15 1.46(2) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C15 C16 1.50(2) . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C17 C18 1.509(19) . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C18 C19 1.575(18) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C19 C20 1.51(2) . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C20 C21 1.57(2) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C21 C22 1.60(3) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C22 C23 1.53(2) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C23 C24 1.50(3) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C24 C25 1.522(18) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C25 C26 1.53(3) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C26 C27 1.53(2) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C27 C28 1.50(3) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C28 C29 1.49(3) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C29 C30 1.47(2) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C30 C31 1.48(2) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C31 C32 1.48(2) . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C33 C34 1.56(2) . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C34 C35 1.51(2) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C35 C36 1.53(2) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C36 C37 1.55(2) . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C37 C38 1.51(2) . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C38 C39 1.48(2) . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C39 C40 1.53(2) . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C40 C41 1.522(19) . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C41 C42 1.50(3) . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C42 C43 1.54(2) . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? C43 C44 1.49(3) . ? C44 H44A 0.9900 . ? C44 H44B 0.9900 . ? C44 C45 1.53(3) . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? C45 C46 1.52(2) . ? C46 H46A 0.9900 . ? C46 H46B 0.9900 . ? C46 C47 1.49(2) . ? C47 H47A 0.9900 . ? C47 H47B 0.9900 . ? C47 C48 1.52(2) . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 H49A 0.9900 . ? C49 H49B 0.9900 . ? C49 C50 1.521(15) . ? C50 H50A 0.9900 . ? C50 H50B 0.9900 . ? C50 C51 1.54(2) . ? C51 H51A 0.9900 . ? C51 H51B 0.9900 . ? C51 C52 1.48(2) . ? C52 H52A 0.9900 . ? C52 H52B 0.9900 . ? C52 C53 1.53(3) . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C53 C54 1.50(2) . ? C54 H54A 0.9900 . ? C54 H54B 0.9900 . ? C54 C55 1.51(2) . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C55 C56 1.52(2) . ? C56 H56A 0.9900 . ? C56 H56B 0.9900 . ? C56 C57 1.501(19) . ? C57 H57A 0.9900 . ? C57 H57B 0.9900 . ? C57 C58 1.50(2) . ? C58 H58A 0.9900 . ? C58 H58B 0.9900 . ? C58 C59 1.54(2) . ? C59 H59A 0.9900 . ? C59 H59B 0.9900 . ? C59 C60 1.54(3) . ? C60 H60A 0.9900 . ? C60 H60B 0.9900 . ? C60 C61 1.52(3) . ? C61 H61A 0.9900 . ? C61 H61B 0.9900 . ? C61 C62 1.51(2) . ? C62 H62A 0.9900 . ? C62 H62B 0.9900 . ? C62 C63 1.49(2) . ? C63 H63A 0.9900 . ? C63 H63B 0.9900 . ? C63 C64 1.48(2) . ? C64 H64A 0.9800 . ? C64 H64B 0.9800 . ? C64 H64C 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 S1 C1 C2 -165.1(9) . . . . ? Sn1 S2 C17 C18 -85.6(10) . . . . ? Sn1 S3 C33 C34 -88.3(11) . . . . ? Sn1 S4 C49 C50 -149.4(7) . . . . ? S1 C1 C2 C3 175.9(10) . . . . ? S2 C17 C18 C19 -59.7(13) . . . . ? S3 C33 C34 C35 -61.7(15) . . . . ? S4 C49 C50 C51 177.8(9) . . . . ? C1 C2 C3 C4 -176.2(12) . . . . ? C2 C3 C4 C5 174.6(14) . . . . ? C3 C4 C5 C6 -179.7(14) . . . . ? C4 C5 C6 C7 178.4(16) . . . . ? C5 C6 C7 C8 -175.2(16) . . . . ? C6 C7 C8 C9 180.0(16) . . . . ? C7 C8 C9 C10 -178.2(17) . . . . ? C8 C9 C10 C11 179.2(17) . . . . ? C9 C10 C11 C12 -179.7(18) . . . . ? C10 C11 C12 C13 -179.3(19) . . . . ? C11 C12 C13 C14 -179(2) . . . . ? C12 C13 C14 C15 178(3) . . . . ? C13 C14 C15 C16 -177(3) . . . . ? C17 C18 C19 C20 177.9(11) . . . . ? C18 C19 C20 C21 175.8(12) . . . . ? C19 C20 C21 C22 176.4(14) . . . . ? C20 C21 C22 C23 177.4(15) . . . . ? C21 C22 C23 C24 -178.8(16) . . . . ? C22 C23 C24 C25 179.2(16) . . . . ? C23 C24 C25 C26 -175.0(16) . . . . ? C24 C25 C26 C27 179.3(17) . . . . ? C25 C26 C27 C28 -179.7(17) . . . . ? C26 C27 C28 C29 179.9(19) . . . . ? C27 C28 C29 C30 -179(2) . . . . ? C28 C29 C30 C31 -179(2) . . . . ? C29 C30 C31 C32 -179(3) . . . . ? C33 C34 C35 C36 -175.5(12) . . . . ? C34 C35 C36 C37 178.9(14) . . . . ? C35 C36 C37 C38 179.1(15) . . . . ? C36 C37 C38 C39 -179.2(18) . . . . ? C37 C38 C39 C40 -176.0(17) . . . . ? C38 C39 C40 C41 178.3(18) . . . . ? C39 C40 C41 C42 -178.6(18) . . . . ? C40 C41 C42 C43 -176.3(17) . . . . ? C41 C42 C43 C44 -176.9(18) . . . . ? C42 C43 C44 C45 -177.9(18) . . . . ? C43 C44 C45 C46 -177(2) . . . . ? C44 C45 C46 C47 -179(2) . . . . ? C45 C46 C47 C48 179(3) . . . . ? C49 C50 C51 C52 -179.2(12) . . . . ? C50 C51 C52 C53 -179.3(13) . . . . ? C51 C52 C53 C54 -179.1(15) . . . . ? C52 C53 C54 C55 -179.5(16) . . . . ? C53 C54 C55 C56 -177.9(16) . . . . ? C54 C55 C56 C57 179.3(16) . . . . ? C55 C56 C57 C58 -179.5(16) . . . . ? C56 C57 C58 C59 -178.1(18) . . . . ? C57 C58 C59 C60 -178.7(18) . . . . ? C58 C59 C60 C61 -179(2) . . . . ? C59 C60 C61 C62 -179(2) . . . . ? C60 C61 C62 C63 -179(3) . . . . ? C61 C62 C63 C64 -177(3) . . . . ? loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.38(8) 2 0.13(4) 3 0.34(5) 4 0.15(4)