#------------------------------------------------------------------------------ #$Date: 2021-09-07 00:55:07 +0300 (Tue, 07 Sep 2021) $ #$Revision: 268976 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/89/7128940.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_7128940 loop_ _publ_author_name 'Cardenas, Mariel' 'Saputra, Mirza A.' 'Gordon, Deane A.' 'Sanchez, Andrea N.' 'Yamamoto, Nobuyuki' 'Gustafson, Jeffrey L.' _publ_section_title ; Catalytic Atroposelective Dynamic Kinetic Resolutions and Kinetic Resolutions towards 3-arylquinolines via SNAr ; _journal_name_full 'Chemical Communications' _journal_paper_doi 10.1039/D1CC04335H _journal_year 2021 _chemical_formula_moiety 'C28 H21 N S' _chemical_formula_sum 'C28 H21 N S' _chemical_formula_weight 403.52 _chemical_name_systematic 3-([1,1'-biphenyl]-2-yl)-4-methyl-2-(phenylthio)quinoline _chemical_properties_physical Heat-sensitive _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _audit_creation_date 2020-04-24 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2020-04-25 deposited with the CCDC. 2021-09-06 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 100.9539(18) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.0555(4) _cell_length_b 11.6803(5) _cell_length_c 18.1925(7) _cell_measurement_reflns_used 9989 _cell_measurement_temperature 100 _cell_measurement_theta_max 32.28 _cell_measurement_theta_min 2.54 _cell_volume 2097.80(15) _computing_cell_refinement 'SAINT V8.38A (?, 2016)' _computing_data_reduction 'SAINT V8.38A (?, 2016)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'XS (Sheldrick, 2008)' _diffrn_ambient_temperature 100 _diffrn_detector MoK\a _diffrn_detector_type graphite _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0217 _diffrn_reflns_av_unetI/netI 0.0201 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 42835 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.101 _diffrn_reflns_theta_min 1.140 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.169 _exptl_absorpt_correction_T_max 0.9705 _exptl_absorpt_correction_T_min 0.8943 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0478 before and 0.0399 after correction. The Ratio of minimum to maximum transmission is 0.9215. The \l/2 correction factor is Not present.' _exptl_crystal_colour 'clear colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.278 _exptl_crystal_description needle _exptl_crystal_F_000 848 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent' _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.360 _refine_diff_density_min -0.254 _refine_diff_density_rms 0.049 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.05(7) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.171 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 544 _refine_ls_number_reflns 9235 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.171 _refine_ls_R_factor_all 0.0381 _refine_ls_R_factor_gt 0.0373 _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^)+(0.0326P)^2^+1.1925P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0916 _refine_ls_wR_factor_ref 0.0922 _reflns_Friedel_coverage 0.906 _reflns_Friedel_fraction_full 0.998 _reflns_Friedel_fraction_max 0.998 _reflns_number_gt 9069 _reflns_number_total 9235 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1cc04335h2.cif _cod_data_source_block mmc_07_078a3_0m _cod_database_code 7128940 _shelx_shelxl_version_number 2017/1 _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 0.983 _shelx_estimated_absorpt_t_min 0.939 _olex2_refinement_description ; 1. Twinned data refinement Scales: 0.95(7) 0.05(7) 2. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 3.a Aromatic/amide H refined with riding coordinates: C8(H8), C14(H14), C7(H7), C25(H25), C27(H27), C6(H6), C9(H9), C17(H17), C15(H15), C21(H21), C20(H20), C26(H26), C29(H29), C23(H23), C28(H28), C16(H16), C22(H22), C19(H19), C36(H36), C45(H45), C37(H37), C53(H53), C43(H43), C51(H51), C35(H35), C42(H42), C34(H34), C49(H49), C50(H50), C54(H54), C56(H56), C57(H57), C55(H55), C48(H48), C44(H44), C47(H47) 3.b Idealised Me refined as rotating group: C11(H11A,H11B,H11C), C39(H39A,H39B,H39C) ; _shelx_res_file ; TITL MMC_07_078A3_0m in P21 #4 mmc_07_078a3_0m.res created by SHELXL-2017/1 at 03:11:01 on 24-Apr-2020 REM reset to P21 #4 CELL 0.71073 10.0555 11.6803 18.1925 90 100.9539 90 ZERR 4 0.0004 0.0005 0.0007 0 0.0018 0 LATT -1 SYMM -X,0.5+Y,-Z SFAC C H N S UNIT 112 84 4 4 L.S. 20 PLAN 20 SIZE 0.38 0.1 0.13 TEMP -173.15 BOND fmap 2 53 acta TWIN -1 0 0 0 -1 0 0 0 -1 2 OMIT 0 2 0 OMIT 0 1 1 OMIT 0 -1 1 OMIT 1 0 0 OMIT 0 0 2 OMIT -1 0 1 OMIT 0 -5 2 OMIT 0 -6 0 OMIT 0 5 2 REM REM REM WGHT 0.032600 1.192500 BASF 0.04622 FVAR 0.20187 S1 4 0.658501 0.729142 0.400092 11.00000 0.01575 0.01724 = 0.03012 0.00099 0.01008 0.00274 N1 3 0.910028 0.743774 0.371077 11.00000 0.01549 0.01725 = 0.01868 0.00127 0.00564 0.00026 C24 1 0.682757 0.879644 0.399416 11.00000 0.01608 0.01630 = 0.02136 0.00094 0.00893 0.00640 C2 1 0.815038 0.673398 0.383070 11.00000 0.01354 0.01693 = 0.01709 -0.00014 0.00575 0.00319 C8 1 1.254184 0.726417 0.335021 11.00000 0.01766 0.02242 = 0.02485 0.00297 0.00754 -0.00170 AFIX 43 H8 2 1.326295 0.777055 0.330824 11.00000 -1.20000 AFIX 0 C14 1 0.561838 0.403634 0.476316 11.00000 0.01737 0.01806 = 0.02035 0.00388 0.00621 0.00329 AFIX 43 H14 2 0.542049 0.392465 0.524835 11.00000 -1.20000 AFIX 0 C13 1 0.675663 0.468507 0.468757 11.00000 0.01347 0.01549 = 0.01818 0.00155 0.00385 0.00335 C7 1 1.272060 0.607295 0.328594 11.00000 0.01607 0.02907 = 0.02458 0.00245 0.00784 0.00500 AFIX 43 H7 2 1.355690 0.578094 0.319606 11.00000 -1.20000 AFIX 0 C3 1 0.823285 0.550571 0.382168 11.00000 0.01666 0.01560 = 0.01342 0.00122 0.00266 -0.00016 C25 1 0.751415 0.936390 0.462806 11.00000 0.01806 0.02625 = 0.01812 0.00466 0.00403 0.00010 AFIX 43 H25 2 0.796163 0.893819 0.504790 11.00000 -1.20000 AFIX 0 C10 1 1.026487 0.695244 0.356163 11.00000 0.01523 0.01748 = 0.01405 0.00077 0.00327 0.00109 C4 1 0.936744 0.501652 0.363522 11.00000 0.01718 0.01458 = 0.01253 0.00132 0.00200 0.00008 C5 1 1.044261 0.575389 0.350658 11.00000 0.01684 0.01729 = 0.01435 0.00201 0.00370 0.00237 C27 1 0.689827 1.117085 0.403645 11.00000 0.01779 0.01954 = 0.04000 0.00245 0.01396 0.00231 AFIX 43 H27 2 0.692106 1.198375 0.405063 11.00000 -1.20000 AFIX 0 C6 1 1.168696 0.533450 0.335314 11.00000 0.02013 0.01664 = 0.02211 0.00040 0.00630 0.00553 AFIX 43 H6 2 1.180602 0.453466 0.329633 11.00000 -1.20000 AFIX 0 C9 1 1.133049 0.769842 0.347327 11.00000 0.01919 0.01773 = 0.02082 -0.00127 0.00536 -0.00150 AFIX 43 H9 2 1.120998 0.850314 0.349895 11.00000 -1.20000 AFIX 0 C17 1 0.620116 0.431863 0.335184 11.00000 0.02253 0.01726 = 0.01613 0.00055 0.00295 0.00235 AFIX 43 H17 2 0.640016 0.441000 0.286521 11.00000 -1.20000 AFIX 0 C18 1 0.754962 0.522584 0.537756 11.00000 0.01742 0.01347 = 0.01561 0.00460 0.00433 0.00102 C12 1 0.705625 0.481510 0.396678 11.00000 0.01573 0.01265 = 0.01939 0.00083 0.00357 0.00188 C15 1 0.477392 0.355350 0.415291 11.00000 0.01531 0.01827 = 0.02829 0.00095 0.00548 -0.00075 AFIX 43 H15 2 0.399996 0.312873 0.421965 11.00000 -1.20000 AFIX 0 C21 1 0.891531 0.612152 0.675183 11.00000 0.02889 0.01814 = 0.01879 -0.00126 0.00169 -0.00598 AFIX 43 H21 2 0.937751 0.641401 0.721812 11.00000 -1.20000 AFIX 0 C11 1 0.950386 0.373147 0.357363 11.00000 0.02163 0.01367 = 0.02826 0.00136 0.00730 0.00168 AFIX 137 H11A 2 0.877334 0.335496 0.377003 11.00000 -1.50000 H11B 2 1.038081 0.348763 0.386374 11.00000 -1.50000 H11C 2 0.944578 0.351965 0.304725 11.00000 -1.50000 AFIX 0 C20 1 0.751192 0.613982 0.657108 11.00000 0.02858 0.02462 = 0.02055 0.00016 0.00790 0.00685 AFIX 43 H20 2 0.700770 0.645691 0.691356 11.00000 -1.20000 AFIX 0 C26 1 0.754300 1.054991 0.464491 11.00000 0.01977 0.02664 = 0.02580 -0.00311 0.00516 -0.00408 AFIX 43 H26 2 0.800898 1.093629 0.507752 11.00000 -1.20000 AFIX 0 C29 1 0.617514 0.942153 0.338347 11.00000 0.02289 0.02843 = 0.01650 -0.00039 0.00275 0.00640 AFIX 43 H29 2 0.570012 0.903953 0.295136 11.00000 -1.20000 AFIX 0 C23 1 0.896502 0.522077 0.555883 11.00000 0.01772 0.02092 = 0.02054 0.00266 0.00626 -0.00214 AFIX 43 H23 2 0.947268 0.491043 0.521580 11.00000 -1.20000 AFIX 0 C28 1 0.622002 1.061462 0.340698 11.00000 0.02226 0.02699 = 0.02591 0.00968 0.00673 0.01106 AFIX 43 H28 2 0.578152 1.104595 0.298760 11.00000 -1.20000 AFIX 0 C16 1 0.506483 0.369372 0.344197 11.00000 0.01782 0.01893 = 0.02259 0.00073 -0.00240 -0.00073 AFIX 43 H16 2 0.449120 0.336480 0.301953 11.00000 -1.20000 AFIX 0 C22 1 0.963407 0.566661 0.623733 11.00000 0.01847 0.02562 = 0.02220 0.00310 0.00366 -0.00647 AFIX 43 H22 2 1.059602 0.566081 0.635166 11.00000 -1.20000 AFIX 0 C19 1 0.684202 0.570045 0.589686 11.00000 0.01775 0.02605 = 0.02220 0.00184 0.00607 0.00414 AFIX 43 H19 2 0.588032 0.572062 0.578286 11.00000 -1.20000 AFIX 0 S2 4 0.741176 0.312517 0.123465 11.00000 0.01321 0.01736 = 0.04097 0.00423 0.00724 -0.00113 C52 1 0.767557 0.161552 0.122100 11.00000 0.01134 0.01396 = 0.02824 0.00276 0.00368 -0.00530 N2 3 1.010894 0.297923 0.137944 11.00000 0.01754 0.01668 = 0.02048 0.00072 0.00393 -0.00117 C30 1 0.908002 0.367486 0.129857 11.00000 0.01456 0.01844 = 0.01833 0.00106 0.00402 -0.00153 C32 1 1.043886 0.538799 0.134109 11.00000 0.01740 0.01673 = 0.01525 -0.00022 0.00190 -0.00098 C41 1 0.704923 0.578694 0.047218 11.00000 0.01590 0.01522 = 0.01999 0.00176 0.00449 -0.00301 C33 1 1.158892 0.464653 0.141581 11.00000 0.01568 0.01801 = 0.01309 -0.00173 0.00218 -0.00051 C40 1 0.790651 0.560448 0.117207 11.00000 0.01381 0.01305 = 0.02045 0.00267 0.00431 -0.00175 C31 1 0.916402 0.490106 0.126492 11.00000 0.01525 0.01517 = 0.01436 -0.00009 0.00197 0.00063 C36 1 1.376480 0.311529 0.148796 11.00000 0.01702 0.02428 = 0.02198 -0.00110 0.00103 0.00615 AFIX 43 H36 2 1.450052 0.260034 0.150219 11.00000 -1.20000 AFIX 0 C38 1 1.136708 0.344495 0.142457 11.00000 0.01544 0.01739 = 0.01548 0.00075 0.00225 -0.00138 C39 1 1.061929 0.666712 0.132482 11.00000 0.01862 0.01505 = 0.03158 -0.00029 0.00368 -0.00109 AFIX 137 H39A 2 1.116507 0.692204 0.180128 11.00000 -1.50000 H39B 2 0.973040 0.703972 0.124812 11.00000 -1.50000 H39C 2 1.107982 0.687198 0.091447 11.00000 -1.50000 AFIX 0 C45 1 0.756446 0.608434 0.181542 11.00000 0.02181 0.01553 = 0.01794 0.00155 0.00444 -0.00274 AFIX 43 H45 2 0.814323 0.596079 0.228578 11.00000 -1.20000 AFIX 0 C37 1 1.248766 0.269725 0.147355 11.00000 0.01819 0.01866 = 0.01983 -0.00158 0.00126 0.00037 AFIX 43 H37 2 1.235220 0.189413 0.149676 11.00000 -1.20000 AFIX 0 C53 1 0.757987 0.104709 0.054292 11.00000 0.01944 0.02639 = 0.02216 0.00654 0.00330 0.00071 AFIX 43 H53 2 0.746200 0.146896 0.008869 11.00000 -1.20000 AFIX 0 C43 1 0.556682 0.693752 0.109665 11.00000 0.01836 0.01546 = 0.03387 0.00152 0.01121 0.00165 AFIX 43 H43 2 0.477498 0.739226 0.106643 11.00000 -1.20000 AFIX 0 C51 1 0.854000 0.523625 -0.045100 11.00000 0.02180 0.02484 = 0.01874 0.00073 0.00102 0.00683 AFIX 43 H51 2 0.931711 0.550990 -0.011643 11.00000 -1.20000 AFIX 0 C46 1 0.727860 0.527584 -0.024078 11.00000 0.02154 0.01547 = 0.01689 0.00252 0.00052 0.00019 C35 1 1.399396 0.430831 0.148179 11.00000 0.01383 0.02561 = 0.02097 -0.00204 0.00238 -0.00380 AFIX 43 H35 2 1.488180 0.459405 0.149193 11.00000 -1.20000 AFIX 0 C42 1 0.589537 0.647107 0.045392 11.00000 0.01702 0.01897 = 0.02349 0.00418 0.00244 -0.00158 AFIX 43 H42 2 0.532101 0.661904 -0.001447 11.00000 -1.20000 AFIX 0 C34 1 1.293634 0.505155 0.146120 11.00000 0.01634 0.01879 = 0.01960 -0.00163 0.00137 -0.00392 AFIX 43 H34 2 1.310454 0.585236 0.147749 11.00000 -1.20000 AFIX 0 C49 1 0.756083 0.441488 -0.164564 11.00000 0.05466 0.02100 = 0.01630 -0.00213 0.00655 0.00296 AFIX 43 H49 2 0.765706 0.412327 -0.212020 11.00000 -1.20000 AFIX 0 C50 1 0.867528 0.480150 -0.114387 11.00000 0.03071 0.03404 = 0.02222 0.00441 0.00763 0.01380 AFIX 43 H50 2 0.954599 0.477002 -0.127384 11.00000 -1.20000 AFIX 0 C54 1 0.765678 -0.013907 0.052995 11.00000 0.01999 0.02871 = 0.02388 -0.00534 0.00170 0.00097 AFIX 43 H54 2 0.758612 -0.053018 0.006628 11.00000 -1.20000 AFIX 0 C56 1 0.794482 -0.019112 0.186990 11.00000 0.02588 0.02213 = 0.02852 0.00836 0.00998 -0.00033 AFIX 43 H56 2 0.807923 -0.061506 0.232366 11.00000 -1.20000 AFIX 0 C57 1 0.785624 0.100343 0.188641 11.00000 0.02460 0.02341 = 0.02210 0.00178 0.00619 -0.00446 AFIX 43 H57 2 0.791935 0.139318 0.235009 11.00000 -1.20000 AFIX 0 C55 1 0.783682 -0.075325 0.119405 11.00000 0.01854 0.01723 = 0.03798 0.00243 0.00970 -0.00115 AFIX 43 H55 2 0.788602 -0.156515 0.118352 11.00000 -1.20000 AFIX 0 C48 1 0.629851 0.445909 -0.144563 11.00000 0.04129 0.03116 = 0.02099 -0.00081 -0.00441 -0.01514 AFIX 43 H48 2 0.552236 0.420274 -0.178830 11.00000 -1.20000 AFIX 0 C44 1 0.640040 0.673697 0.178461 11.00000 0.02671 0.01531 = 0.02617 -0.00174 0.01356 -0.00226 AFIX 43 H44 2 0.617743 0.704268 0.222972 11.00000 -1.20000 AFIX 0 C47 1 0.615741 0.487417 -0.074974 11.00000 0.02619 0.02797 = 0.02266 0.00106 0.00200 -0.00790 AFIX 43 H47 2 0.528759 0.488528 -0.061785 11.00000 -1.20000 AFIX 0 HKLF 4 REM MMC_07_078A3_0m in P21 #4 REM R1 = 0.0373 for 9069 Fo > 4sig(Fo) and 0.0381 for all 9235 data REM 544 parameters refined using 1 restraints END WGHT 0.0326 1.1925 REM Highest difference peak 0.360, deepest hole -0.254, 1-sigma level 0.049 Q1 1 0.8406 0.3072 0.1084 11.00000 0.05 0.36 Q2 1 0.8427 0.5198 0.1218 11.00000 0.05 0.29 Q3 1 0.5553 0.6439 0.1432 11.00000 0.05 0.28 Q4 1 1.0842 0.7346 0.3559 11.00000 0.05 0.25 Q5 1 0.8223 0.1361 0.1003 11.00000 0.05 0.25 Q6 1 0.6606 0.3336 0.1419 11.00000 0.05 0.25 Q7 1 1.1996 0.3083 0.1547 11.00000 0.05 0.24 Q8 1 0.7587 0.5186 0.3839 11.00000 0.05 0.24 Q9 1 0.6741 0.8066 0.4001 11.00000 0.05 0.24 Q10 1 0.5343 0.4420 0.3405 11.00000 0.05 0.24 Q11 1 1.1833 0.3006 0.1254 11.00000 0.05 0.23 Q12 1 0.7113 0.5009 0.5021 11.00000 0.05 0.23 Q13 1 0.6716 0.5378 -0.0577 11.00000 0.05 0.22 Q14 1 0.8408 -0.0506 0.1561 11.00000 0.05 0.21 Q15 1 1.2225 0.4904 0.1274 11.00000 0.05 0.21 Q16 1 0.7322 0.3411 0.1779 11.00000 0.05 0.21 Q17 1 0.6769 1.0825 0.4440 11.00000 0.05 0.21 Q18 1 1.3329 0.7285 0.3963 11.00000 0.05 0.21 Q19 1 0.6380 0.4929 0.3618 11.00000 0.05 0.21 Q20 1 1.3072 0.6378 0.1428 11.00000 0.05 0.20 ; _shelx_res_checksum 8855 _olex2_date_sample_completion 2020-01-20 _olex2_date_sample_data_collection 2020-01-14 _olex2_date_sample_submission 2020-01-14 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group S1 S 0.65850(7) 0.72914(6) 0.40009(4) 0.02028(15) Uani 1 1 d . . . . . N1 N 0.9100(2) 0.7438(2) 0.37108(13) 0.0168(5) Uani 1 1 d . . . . . C24 C 0.6828(3) 0.8796(3) 0.39942(16) 0.0172(5) Uani 1 1 d . . . . . C2 C 0.8150(3) 0.6734(2) 0.38307(15) 0.0155(5) Uani 1 1 d . . . . . C8 C 1.2542(3) 0.7264(3) 0.33502(16) 0.0212(6) Uani 1 1 d . . . . . H8 H 1.326295 0.777055 0.330824 0.025 Uiso 1 1 calc R . . . . C14 C 0.5618(3) 0.4036(2) 0.47632(15) 0.0182(5) Uani 1 1 d . . . . . H14 H 0.542049 0.392465 0.524835 0.022 Uiso 1 1 calc R . . . . C13 C 0.6757(3) 0.4685(2) 0.46876(15) 0.0156(5) Uani 1 1 d . . . . . C7 C 1.2721(3) 0.6073(3) 0.32859(16) 0.0227(6) Uani 1 1 d . . . . . H7 H 1.355690 0.578094 0.319606 0.027 Uiso 1 1 calc R . . . . C3 C 0.8233(3) 0.5506(2) 0.38217(14) 0.0153(5) Uani 1 1 d . . . . . C25 C 0.7514(3) 0.9364(3) 0.46281(16) 0.0207(6) Uani 1 1 d . . . . . H25 H 0.796163 0.893819 0.504790 0.025 Uiso 1 1 calc R . . . . C10 C 1.0265(3) 0.6952(2) 0.35616(15) 0.0155(5) Uani 1 1 d . . . . . C4 C 0.9367(3) 0.5017(2) 0.36352(14) 0.0149(5) Uani 1 1 d . . . . . C5 C 1.0443(3) 0.5754(2) 0.35066(15) 0.0161(5) Uani 1 1 d . . . . . C27 C 0.6898(3) 1.1171(3) 0.40364(19) 0.0247(6) Uani 1 1 d . . . . . H27 H 0.692106 1.198375 0.405063 0.030 Uiso 1 1 calc R . . . . C6 C 1.1687(3) 0.5334(3) 0.33531(16) 0.0193(6) Uani 1 1 d . . . . . H6 H 1.180602 0.453466 0.329633 0.023 Uiso 1 1 calc R . . . . C9 C 1.1330(3) 0.7698(3) 0.34733(16) 0.0190(6) Uani 1 1 d . . . . . H9 H 1.120998 0.850314 0.349895 0.023 Uiso 1 1 calc R . . . . C17 C 0.6201(3) 0.4319(3) 0.33518(15) 0.0187(6) Uani 1 1 d . . . . . H17 H 0.640016 0.441000 0.286521 0.022 Uiso 1 1 calc R . . . . C18 C 0.7550(3) 0.5226(2) 0.53776(15) 0.0153(5) Uani 1 1 d . . . . . C12 C 0.7056(3) 0.4815(2) 0.39668(15) 0.0159(5) Uani 1 1 d . . . . . C15 C 0.4774(3) 0.3554(3) 0.41529(17) 0.0204(6) Uani 1 1 d . . . . . H15 H 0.399996 0.312873 0.421965 0.025 Uiso 1 1 calc R . . . . C21 C 0.8915(3) 0.6122(3) 0.67518(16) 0.0223(6) Uani 1 1 d . . . . . H21 H 0.937751 0.641401 0.721812 0.027 Uiso 1 1 calc R . . . . C11 C 0.9504(3) 0.3731(2) 0.35736(17) 0.0208(6) Uani 1 1 d . . . . . H11A H 0.877334 0.335496 0.377003 0.031 Uiso 1 1 calc GR . . . . H11B H 1.038081 0.348763 0.386374 0.031 Uiso 1 1 calc GR . . . . H11C H 0.944578 0.351965 0.304725 0.031 Uiso 1 1 calc GR . . . . C20 C 0.7512(3) 0.6140(3) 0.65711(16) 0.0242(6) Uani 1 1 d . . . . . H20 H 0.700770 0.645691 0.691356 0.029 Uiso 1 1 calc R . . . . C26 C 0.7543(3) 1.0550(3) 0.46449(17) 0.0240(6) Uani 1 1 d . . . . . H26 H 0.800898 1.093629 0.507752 0.029 Uiso 1 1 calc R . . . . C29 C 0.6175(3) 0.9422(3) 0.33835(16) 0.0227(6) Uani 1 1 d . . . . . H29 H 0.570012 0.903953 0.295136 0.027 Uiso 1 1 calc R . . . . C23 C 0.8965(3) 0.5221(2) 0.55588(16) 0.0194(6) Uani 1 1 d . . . . . H23 H 0.947268 0.491043 0.521580 0.023 Uiso 1 1 calc R . . . . C28 C 0.6220(3) 1.0615(3) 0.34070(18) 0.0248(6) Uani 1 1 d . . . . . H28 H 0.578152 1.104595 0.298760 0.030 Uiso 1 1 calc R . . . . C16 C 0.5065(3) 0.3694(3) 0.34420(17) 0.0206(6) Uani 1 1 d . . . . . H16 H 0.449120 0.336480 0.301953 0.025 Uiso 1 1 calc R . . . . C22 C 0.9634(3) 0.5667(3) 0.62373(17) 0.0221(6) Uani 1 1 d . . . . . H22 H 1.059602 0.566081 0.635166 0.027 Uiso 1 1 calc R . . . . C19 C 0.6842(3) 0.5700(3) 0.58969(17) 0.0217(6) Uani 1 1 d . . . . . H19 H 0.588032 0.572062 0.578286 0.026 Uiso 1 1 calc R . . . . S2 S 0.74118(7) 0.31252(6) 0.12346(5) 0.02357(17) Uani 1 1 d . . . . . C52 C 0.7676(3) 0.1616(2) 0.12210(17) 0.0179(6) Uani 1 1 d . . . . . N2 N 1.0109(2) 0.2979(2) 0.13794(13) 0.0182(5) Uani 1 1 d . . . . . C30 C 0.9080(3) 0.3675(2) 0.12986(16) 0.0170(5) Uani 1 1 d . . . . . C32 C 1.0439(3) 0.5388(2) 0.13411(15) 0.0166(5) Uani 1 1 d . . . . . C41 C 0.7049(3) 0.5787(2) 0.04722(16) 0.0169(5) Uani 1 1 d . . . . . C33 C 1.1589(3) 0.4647(2) 0.14158(14) 0.0157(5) Uani 1 1 d . . . . . C40 C 0.7907(3) 0.5604(2) 0.11721(15) 0.0156(5) Uani 1 1 d . . . . . C31 C 0.9164(3) 0.4901(2) 0.12649(14) 0.0150(5) Uani 1 1 d . . . . . C36 C 1.3765(3) 0.3115(3) 0.14880(16) 0.0214(6) Uani 1 1 d . . . . . H36 H 1.450052 0.260034 0.150219 0.026 Uiso 1 1 calc R . . . . C38 C 1.1367(3) 0.3445(2) 0.14246(15) 0.0162(5) Uani 1 1 d . . . . . C39 C 1.0619(3) 0.6667(2) 0.13248(18) 0.0219(6) Uani 1 1 d . . . . . H39A H 1.116507 0.692204 0.180128 0.033 Uiso 1 1 calc GR . . . . H39B H 0.973040 0.703972 0.124812 0.033 Uiso 1 1 calc GR . . . . H39C H 1.107982 0.687198 0.091447 0.033 Uiso 1 1 calc GR . . . . C45 C 0.7564(3) 0.6084(2) 0.18154(15) 0.0183(6) Uani 1 1 d . . . . . H45 H 0.814323 0.596079 0.228578 0.022 Uiso 1 1 calc R . . . . C37 C 1.2488(3) 0.2697(3) 0.14736(16) 0.0192(6) Uani 1 1 d . . . . . H37 H 1.235220 0.189413 0.149676 0.023 Uiso 1 1 calc R . . . . C53 C 0.7580(3) 0.1047(3) 0.05429(16) 0.0227(6) Uani 1 1 d . . . . . H53 H 0.746200 0.146896 0.008869 0.027 Uiso 1 1 calc R . . . . C43 C 0.5567(3) 0.6938(2) 0.10966(18) 0.0217(6) Uani 1 1 d . . . . . H43 H 0.477498 0.739226 0.106643 0.026 Uiso 1 1 calc R . . . . C51 C 0.8540(3) 0.5236(3) -0.04510(16) 0.0222(6) Uani 1 1 d . . . . . H51 H 0.931711 0.550990 -0.011643 0.027 Uiso 1 1 calc R . . . . C46 C 0.7279(3) 0.5276(2) -0.02408(15) 0.0184(5) Uani 1 1 d . . . . . C35 C 1.3994(3) 0.4308(3) 0.14818(15) 0.0203(6) Uani 1 1 d . . . . . H35 H 1.488180 0.459405 0.149193 0.024 Uiso 1 1 calc R . . . . C42 C 0.5895(3) 0.6471(3) 0.04539(16) 0.0200(6) Uani 1 1 d . . . . . H42 H 0.532101 0.661904 -0.001447 0.024 Uiso 1 1 calc R . . . . C34 C 1.2936(3) 0.5052(2) 0.14612(15) 0.0185(6) Uani 1 1 d . . . . . H34 H 1.310454 0.585236 0.147749 0.022 Uiso 1 1 calc R . . . . C49 C 0.7561(4) 0.4415(3) -0.16456(17) 0.0307(7) Uani 1 1 d . . . . . H49 H 0.765706 0.412327 -0.212020 0.037 Uiso 1 1 calc R . . . . C50 C 0.8675(3) 0.4802(3) -0.11439(18) 0.0287(7) Uani 1 1 d . . . . . H50 H 0.954599 0.477002 -0.127384 0.034 Uiso 1 1 calc R . . . . C54 C 0.7657(3) -0.0139(3) 0.05299(17) 0.0245(6) Uani 1 1 d . . . . . H54 H 0.758612 -0.053018 0.006628 0.029 Uiso 1 1 calc R . . . . C56 C 0.7945(3) -0.0191(3) 0.18699(18) 0.0249(6) Uani 1 1 d . . . . . H56 H 0.807923 -0.061506 0.232366 0.030 Uiso 1 1 calc R . . . . C57 C 0.7856(3) 0.1003(3) 0.18864(17) 0.0231(6) Uani 1 1 d . . . . . H57 H 0.791935 0.139318 0.235009 0.028 Uiso 1 1 calc R . . . . C55 C 0.7837(3) -0.0753(3) 0.11941(18) 0.0240(6) Uani 1 1 d . . . . . H55 H 0.788602 -0.156515 0.118352 0.029 Uiso 1 1 calc R . . . . C48 C 0.6299(4) 0.4459(3) -0.14456(18) 0.0325(8) Uani 1 1 d . . . . . H48 H 0.552236 0.420274 -0.178830 0.039 Uiso 1 1 calc R . . . . C44 C 0.6400(3) 0.6737(2) 0.17846(17) 0.0216(6) Uani 1 1 d . . . . . H44 H 0.617743 0.704268 0.222972 0.026 Uiso 1 1 calc R . . . . C47 C 0.6157(3) 0.4874(3) -0.07497(17) 0.0260(6) Uani 1 1 d . . . . . H47 H 0.528759 0.488528 -0.061785 0.031 Uiso 1 1 calc R . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S1 0.0157(3) 0.0172(3) 0.0301(4) 0.0010(3) 0.0101(3) 0.0027(3) N1 0.0155(10) 0.0173(12) 0.0187(11) 0.0013(9) 0.0056(9) 0.0003(9) C24 0.0161(12) 0.0163(13) 0.0214(14) 0.0009(11) 0.0089(11) 0.0064(11) C2 0.0135(12) 0.0169(14) 0.0171(13) -0.0001(10) 0.0057(10) 0.0032(10) C8 0.0177(13) 0.0224(14) 0.0249(14) 0.0030(12) 0.0075(11) -0.0017(12) C14 0.0174(12) 0.0181(14) 0.0203(13) 0.0039(11) 0.0062(10) 0.0033(11) C13 0.0135(12) 0.0155(13) 0.0182(13) 0.0015(10) 0.0038(10) 0.0033(10) C7 0.0161(13) 0.0291(16) 0.0246(14) 0.0025(12) 0.0078(11) 0.0050(12) C3 0.0167(12) 0.0156(13) 0.0134(12) 0.0012(10) 0.0027(10) -0.0002(10) C25 0.0181(13) 0.0262(15) 0.0181(13) 0.0047(11) 0.0040(10) 0.0001(11) C10 0.0152(12) 0.0175(13) 0.0141(12) 0.0008(10) 0.0033(10) 0.0011(10) C4 0.0172(12) 0.0146(13) 0.0125(12) 0.0013(9) 0.0020(10) 0.0001(10) C5 0.0168(13) 0.0173(13) 0.0143(12) 0.0020(10) 0.0037(10) 0.0024(10) C27 0.0178(14) 0.0195(15) 0.0400(18) 0.0024(13) 0.0140(12) 0.0023(12) C6 0.0201(13) 0.0166(13) 0.0221(14) 0.0004(11) 0.0063(11) 0.0055(11) C9 0.0192(13) 0.0177(13) 0.0208(13) -0.0013(11) 0.0054(11) -0.0015(11) C17 0.0225(14) 0.0173(14) 0.0161(13) 0.0006(11) 0.0030(10) 0.0024(11) C18 0.0174(12) 0.0135(13) 0.0156(12) 0.0046(10) 0.0043(10) 0.0010(10) C12 0.0157(12) 0.0127(13) 0.0194(13) 0.0008(10) 0.0036(10) 0.0019(10) C15 0.0153(13) 0.0183(13) 0.0283(15) 0.0010(11) 0.0055(11) -0.0008(11) C21 0.0289(15) 0.0181(14) 0.0188(13) -0.0013(11) 0.0017(11) -0.0060(12) C11 0.0216(14) 0.0137(13) 0.0283(15) 0.0014(11) 0.0073(12) 0.0017(11) C20 0.0286(16) 0.0246(15) 0.0205(14) 0.0002(12) 0.0079(12) 0.0068(13) C26 0.0198(14) 0.0266(16) 0.0258(15) -0.0031(12) 0.0052(11) -0.0041(12) C29 0.0229(14) 0.0284(16) 0.0165(13) -0.0004(12) 0.0027(11) 0.0064(12) C23 0.0177(13) 0.0209(14) 0.0205(13) 0.0027(11) 0.0063(10) -0.0021(11) C28 0.0223(14) 0.0270(16) 0.0259(15) 0.0097(12) 0.0067(12) 0.0111(12) C16 0.0178(13) 0.0189(14) 0.0226(14) 0.0007(11) -0.0024(11) -0.0007(11) C22 0.0185(13) 0.0256(16) 0.0222(14) 0.0031(12) 0.0037(11) -0.0065(12) C19 0.0178(13) 0.0261(16) 0.0222(14) 0.0018(12) 0.0061(11) 0.0041(12) S2 0.0132(3) 0.0174(3) 0.0410(4) 0.0042(3) 0.0072(3) -0.0011(3) C52 0.0113(12) 0.0140(13) 0.0282(15) 0.0028(11) 0.0037(11) -0.0053(10) N2 0.0175(11) 0.0167(12) 0.0205(11) 0.0007(9) 0.0039(9) -0.0012(9) C30 0.0146(12) 0.0184(14) 0.0183(13) 0.0011(10) 0.0040(10) -0.0015(10) C32 0.0174(13) 0.0167(13) 0.0152(12) -0.0002(10) 0.0019(10) -0.0010(11) C41 0.0159(13) 0.0152(13) 0.0200(13) 0.0018(10) 0.0045(10) -0.0030(10) C33 0.0157(12) 0.0180(14) 0.0131(12) -0.0017(10) 0.0022(10) -0.0005(10) C40 0.0138(12) 0.0130(13) 0.0205(13) 0.0027(10) 0.0043(10) -0.0017(10) C31 0.0152(12) 0.0152(13) 0.0144(12) -0.0001(10) 0.0020(9) 0.0006(10) C36 0.0170(13) 0.0243(15) 0.0220(14) -0.0011(12) 0.0010(11) 0.0061(12) C38 0.0154(13) 0.0174(14) 0.0155(13) 0.0007(10) 0.0022(10) -0.0014(10) C39 0.0186(14) 0.0150(14) 0.0316(16) -0.0003(12) 0.0037(12) -0.0011(11) C45 0.0218(14) 0.0155(13) 0.0179(13) 0.0015(11) 0.0044(10) -0.0027(11) C37 0.0182(13) 0.0187(13) 0.0198(13) -0.0016(11) 0.0013(11) 0.0004(11) C53 0.0194(14) 0.0264(15) 0.0222(14) 0.0065(12) 0.0033(11) 0.0007(12) C43 0.0184(13) 0.0155(13) 0.0339(17) 0.0015(11) 0.0112(12) 0.0016(10) C51 0.0218(14) 0.0248(15) 0.0187(13) 0.0007(11) 0.0010(11) 0.0068(12) C46 0.0215(13) 0.0155(13) 0.0169(13) 0.0025(10) 0.0005(10) 0.0002(11) C35 0.0138(13) 0.0256(15) 0.0210(13) -0.0020(12) 0.0024(10) -0.0038(11) C42 0.0170(13) 0.0190(14) 0.0235(14) 0.0042(11) 0.0024(11) -0.0016(11) C34 0.0163(13) 0.0188(14) 0.0196(13) -0.0016(11) 0.0014(10) -0.0039(11) C49 0.055(2) 0.0210(16) 0.0163(14) -0.0021(12) 0.0065(13) 0.0030(15) C50 0.0307(16) 0.0340(18) 0.0222(15) 0.0044(13) 0.0076(12) 0.0138(14) C54 0.0200(14) 0.0287(16) 0.0239(14) -0.0053(13) 0.0017(11) 0.0010(12) C56 0.0259(15) 0.0221(15) 0.0285(15) 0.0084(12) 0.0100(12) -0.0003(12) C57 0.0246(15) 0.0234(15) 0.0221(14) 0.0018(12) 0.0062(11) -0.0045(12) C55 0.0185(14) 0.0172(14) 0.0380(17) 0.0024(13) 0.0097(12) -0.0011(12) C48 0.041(2) 0.0312(18) 0.0210(15) -0.0008(13) -0.0044(14) -0.0151(15) C44 0.0267(15) 0.0153(14) 0.0262(15) -0.0017(11) 0.0136(12) -0.0023(11) C47 0.0262(15) 0.0280(16) 0.0227(14) 0.0011(12) 0.0020(12) -0.0079(13) 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' N N 0.0061 0.0033 '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' 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 C24 S1 C2 103.49(13) . . ? C2 N1 C10 116.7(2) . . ? C25 C24 S1 120.8(2) . . ? C29 C24 S1 118.8(2) . . ? C29 C24 C25 119.8(3) . . ? N1 C2 S1 119.7(2) . . ? N1 C2 C3 125.4(2) . . ? C3 C2 S1 114.9(2) . . ? C9 C8 C7 120.5(3) . . ? C15 C14 C13 122.0(3) . . ? C14 C13 C18 117.5(2) . . ? C14 C13 C12 118.2(2) . . ? C12 C13 C18 124.2(2) . . ? C6 C7 C8 120.1(3) . . ? C2 C3 C12 119.1(2) . . ? C4 C3 C2 118.0(2) . . ? C4 C3 C12 122.7(2) . . ? C26 C25 C24 119.9(3) . . ? N1 C10 C5 123.0(2) . . ? N1 C10 C9 117.5(2) . . ? C9 C10 C5 119.5(2) . . ? C3 C4 C5 118.5(2) . . ? C3 C4 C11 121.4(2) . . ? C5 C4 C11 120.1(2) . . ? C10 C5 C4 118.2(2) . . ? C10 C5 C6 118.8(3) . . ? C6 C5 C4 123.0(3) . . ? C26 C27 C28 120.1(3) . . ? C7 C6 C5 120.7(3) . . ? C8 C9 C10 120.3(3) . . ? C16 C17 C12 121.1(3) . . ? C23 C18 C13 123.6(2) . . ? C23 C18 C19 117.9(3) . . ? C19 C18 C13 118.4(2) . . ? C13 C12 C3 122.6(2) . . ? C17 C12 C13 119.4(3) . . ? C17 C12 C3 117.9(2) . . ? C14 C15 C16 119.6(3) . . ? C20 C21 C22 118.8(3) . . ? C19 C20 C21 120.5(3) . . ? C27 C26 C25 120.2(3) . . ? C24 C29 C28 119.6(3) . . ? C22 C23 C18 120.5(3) . . ? C27 C28 C29 120.3(3) . . ? C15 C16 C17 119.6(3) . . ? C23 C22 C21 121.0(3) . . ? C20 C19 C18 121.4(3) . . ? C30 S2 C52 102.52(13) . . ? C53 C52 S2 120.0(2) . . ? C57 C52 S2 119.5(2) . . ? C57 C52 C53 120.3(3) . . ? C30 N2 C38 117.8(2) . . ? N2 C30 S2 120.1(2) . . ? N2 C30 C31 125.1(3) . . ? C31 C30 S2 114.8(2) . . ? C33 C32 C39 120.3(2) . . ? C31 C32 C33 118.5(3) . . ? C31 C32 C39 121.2(2) . . ? C40 C41 C46 123.9(2) . . ? C42 C41 C40 117.9(3) . . ? C42 C41 C46 118.2(2) . . ? C38 C33 C32 118.2(2) . . ? C38 C33 C34 118.5(3) . . ? C34 C33 C32 123.2(3) . . ? C41 C40 C31 123.0(2) . . ? C45 C40 C41 119.3(2) . . ? C45 C40 C31 117.7(2) . . ? C30 C31 C40 119.9(2) . . ? C32 C31 C30 117.8(2) . . ? C32 C31 C40 122.3(2) . . ? C37 C36 C35 120.4(3) . . ? N2 C38 C33 122.6(2) . . ? N2 C38 C37 118.4(2) . . ? C37 C38 C33 119.0(3) . . ? C44 C45 C40 121.7(3) . . ? C36 C37 C38 120.9(3) . . ? C52 C53 C54 119.9(3) . . ? C42 C43 C44 119.7(3) . . ? C50 C51 C46 120.8(3) . . ? C51 C46 C41 123.6(3) . . ? C51 C46 C47 118.0(3) . . ? C47 C46 C41 118.3(3) . . ? C34 C35 C36 119.9(3) . . ? C43 C42 C41 122.2(3) . . ? C35 C34 C33 121.2(3) . . ? C50 C49 C48 118.9(3) . . ? C49 C50 C51 120.8(3) . . ? C55 C54 C53 120.0(3) . . ? C55 C56 C57 119.9(3) . . ? C52 C57 C56 119.6(3) . . ? C56 C55 C54 120.3(3) . . ? C49 C48 C47 120.7(3) . . ? C43 C44 C45 119.3(3) . . ? C48 C47 C46 120.8(3) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag S1 C24 1.775(3) . ? S1 C2 1.784(3) . ? N1 C2 1.310(4) . ? N1 C10 1.374(3) . ? C24 C25 1.394(4) . ? C24 C29 1.386(4) . ? C2 C3 1.437(4) . ? C8 C7 1.411(5) . ? C8 C9 1.376(4) . ? C14 C13 1.401(4) . ? C14 C15 1.383(4) . ? C13 C18 1.493(4) . ? C13 C12 1.408(4) . ? C7 C6 1.374(4) . ? C3 C4 1.375(4) . ? C3 C12 1.496(4) . ? C25 C26 1.386(4) . ? C10 C5 1.417(4) . ? C10 C9 1.414(4) . ? C4 C5 1.436(4) . ? C4 C11 1.513(4) . ? C5 C6 1.420(4) . ? C27 C26 1.378(5) . ? C27 C28 1.379(5) . ? C17 C12 1.401(4) . ? C17 C16 1.392(4) . ? C18 C23 1.399(4) . ? C18 C19 1.401(4) . ? C15 C16 1.389(4) . ? C21 C20 1.387(4) . ? C21 C22 1.392(4) . ? C20 C19 1.381(4) . ? C29 C28 1.395(5) . ? C23 C22 1.390(4) . ? S2 C52 1.784(3) . ? S2 C30 1.779(3) . ? C52 C53 1.388(4) . ? C52 C57 1.388(4) . ? N2 C30 1.302(4) . ? N2 C38 1.365(4) . ? C30 C31 1.437(4) . ? C32 C33 1.430(4) . ? C32 C31 1.385(4) . ? C32 C39 1.506(4) . ? C41 C40 1.412(4) . ? C41 C46 1.485(4) . ? C41 C42 1.404(4) . ? C33 C38 1.422(4) . ? C33 C34 1.423(4) . ? C40 C31 1.490(4) . ? C40 C45 1.398(4) . ? C36 C37 1.370(4) . ? C36 C35 1.413(5) . ? C38 C37 1.415(4) . ? C45 C44 1.389(4) . ? C53 C54 1.388(4) . ? C43 C42 1.386(4) . ? C43 C44 1.388(4) . ? C51 C46 1.393(4) . ? C51 C50 1.389(4) . ? C46 C47 1.397(4) . ? C35 C34 1.368(4) . ? C49 C50 1.380(5) . ? C49 C48 1.386(5) . ? C54 C55 1.387(4) . ? C56 C57 1.399(4) . ? C56 C55 1.380(5) . ? C48 C47 1.388(5) . ? loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.95(7) 2 0.05(7)