#------------------------------------------------------------------------------ #$Date: 2019-11-10 18:52:50 +0200 (Sun, 10 Nov 2019) $ #$Revision: 225957 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/51/58/4515857.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_4515857 loop_ _publ_author_name 'Li, Sheng-Yong' 'Sun, Zuo-Bang' 'Zhao, Cui-Hua' _publ_section_title ; Impact of the 2,2'-Bithienyl Framework on the Charge-Transfer Emission of Triarylborane-Based o,o'-Substituted Biaryls. ; _journal_issue 10 _journal_name_full 'ACS omega' _journal_page_first 12730 _journal_page_last 12736 _journal_paper_doi 10.1021/acsomega.8b02004 _journal_volume 3 _journal_year 2018 _chemical_formula_moiety 'C28 H32 B N S2' _chemical_formula_sum 'C28 H32 B N S2' _chemical_formula_weight 457.47 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _audit_creation_date 2018-07-27 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _cell_angle_alpha 90 _cell_angle_beta 117.124(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 16.9687(7) _cell_length_b 9.9050(9) _cell_length_c 17.5869(10) _cell_measurement_reflns_used 1421 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 63.633 _cell_measurement_theta_min 7.376 _cell_volume 2630.8(3) _computing_cell_refinement 'SAINT V8.30C (?, 2016)' _computing_data_reduction 'SAINT V8.30C (?, 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 ; Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008; Palatinus et al., 2012) ; _diffrn_ambient_temperature 293 _diffrn_measured_fraction_theta_full 0.982 _diffrn_measured_fraction_theta_max 0.982 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.710 _diffrn_reflns_av_R_equivalents 0.0263 _diffrn_reflns_av_unetI/netI 0.0229 _diffrn_reflns_Laue_measured_fraction_full 0.982 _diffrn_reflns_Laue_measured_fraction_max 0.982 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 15008 _diffrn_reflns_point_group_measured_fraction_full 0.982 _diffrn_reflns_point_group_measured_fraction_max 0.982 _diffrn_reflns_theta_full 24.407 _diffrn_reflns_theta_max 24.407 _diffrn_reflns_theta_min 1.381 _exptl_absorpt_coefficient_mu 0.218 _exptl_crystal_colour 'clear light yellow' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.155 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 976 _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.470 _refine_diff_density_min -0.345 _refine_diff_density_rms 0.034 _refine_ls_extinction_coef 0.0141(15) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2014/7 (Sheldrick 2014' _refine_ls_goodness_of_fit_ref 1.098 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 298 _refine_ls_number_reflns 4276 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.098 _refine_ls_R_factor_all 0.0606 _refine_ls_R_factor_gt 0.0518 _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^)+(0.0701P)^2^+0.7401P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1408 _refine_ls_wR_factor_ref 0.1500 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3523 _reflns_number_total 4276 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ao8b02004_si_003.cif _cod_data_source_block p _cod_database_code 4515857 _shelx_shelxl_version_number 2014/7 _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 0.979 _shelx_estimated_absorpt_t_min 0.968 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Aromatic/amide H refined with riding coordinates: C25(H25), C36(H36), C42(H42), C68(H68), C102(H102), C108(H108), C112(H112), C114(H114) 2.b Idealised Me refined as rotating group: C5(H5A,H5B,H5C), C2AA(H2AA,H2AB,H2AC), C16(H16A,H16B,H16C), C96(H96A,H96B, H96C), C0AA(H0AA,H0AB,H0AC), C1AA(H1AA,H1AB,H1AC), C2(H2A,H2B,H2C), C1(H1A,H1B, H1C) ; _shelx_res_file ; p.res created by SHELXL-2014/7 TITL Integration of 141206a CELL 0.71 16.9687 9.905 17.5869 90 117.124 90 ZERR 4 0.0007 0.0009 0.001 0 0.0027 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H B N S UNIT 112 128 4 4 8 L.S. 10 0 0 PLAN 10 SIZE 0.1 0.15 0.1 TEMP 19.85 fmap 2 53 acta REM REM REM WGHT 0.070100 0.740100 EXTI 0.014111 FVAR 0.61122 S4 5 0.605208 0.146172 0.311343 11.00000 0.06661 0.17330 = 0.11901 -0.07574 0.02878 -0.02933 S8 5 0.713202 0.414869 0.272796 11.00000 0.16786 0.11855 = 0.05416 0.01529 0.05648 0.02496 C5 1 0.563061 0.402508 0.435084 11.00000 0.05332 0.10370 = 0.06758 0.00632 0.01947 0.01716 AFIX 137 H5A 2 0.527290 0.345420 0.387689 11.00000 -1.50000 H5B 2 0.597341 0.462217 0.418823 11.00000 -1.50000 H5C 2 0.525519 0.454571 0.451442 11.00000 -1.50000 AFIX 0 C2AA 1 0.970800 0.876052 0.770671 11.00000 0.14196 0.08074 = 0.09061 -0.02017 0.02479 -0.02808 AFIX 137 H2AA 2 0.976618 0.848914 0.825394 11.00000 -1.50000 H2AB 2 0.941607 0.962038 0.755380 11.00000 -1.50000 H2AC 2 1.028466 0.883121 0.773421 11.00000 -1.50000 AFIX 0 C16 1 0.956725 0.498486 0.576017 11.00000 0.08279 0.12098 = 0.10987 -0.02720 0.06396 -0.02528 AFIX 137 H16A 2 0.940498 0.523108 0.517956 11.00000 -1.50000 H16B 2 0.941252 0.405827 0.578139 11.00000 -1.50000 H16C 2 1.019384 0.509939 0.610118 11.00000 -1.50000 AFIX 0 C18 1 0.908092 0.587368 0.610321 11.00000 0.07944 0.06861 = 0.06766 -0.00570 0.04345 -0.01820 C25 1 0.955766 0.687785 0.668636 11.00000 0.08255 0.07888 = 0.07232 0.00008 0.03433 -0.02562 AFIX 43 H25 2 1.015634 0.698391 0.684132 11.00000 -1.20000 AFIX 0 C29 1 0.916595 0.771862 0.703995 11.00000 0.10973 0.05553 = 0.06600 -0.00383 0.03115 -0.01402 C36 1 0.828002 0.755332 0.679594 11.00000 0.10245 0.05978 = 0.07133 -0.00809 0.03565 0.00468 AFIX 43 H36 2 0.800446 0.812888 0.701904 11.00000 -1.20000 AFIX 0 C38 1 0.817867 0.567502 0.587100 11.00000 0.06941 0.05576 = 0.05672 -0.00033 0.03420 -0.00568 C42 1 0.586050 0.217082 0.537477 11.00000 0.05822 0.08108 = 0.07410 -0.01793 0.03264 -0.01644 AFIX 43 H42 2 0.524987 0.205435 0.508722 11.00000 -1.20000 AFIX 0 C50 1 0.766537 0.257643 0.625397 11.00000 0.05775 0.05485 = 0.04509 -0.00154 0.02198 0.00117 C60 1 0.624482 0.316456 0.509514 11.00000 0.05170 0.06813 = 0.05227 -0.00648 0.02315 0.00072 C66 1 0.778392 0.655583 0.622773 11.00000 0.08203 0.05677 = 0.06285 -0.00298 0.03182 0.00386 C68 1 0.725307 0.157093 0.648942 11.00000 0.08593 0.05762 = 0.05663 0.00359 0.03375 -0.00186 AFIX 43 H68 2 0.759672 0.102286 0.695246 11.00000 -1.20000 AFIX 0 C72 1 0.635130 0.135135 0.606282 11.00000 0.08959 0.06528 = 0.07414 -0.01327 0.04874 -0.02213 C74 1 0.708452 0.213734 0.376636 11.00000 0.06087 0.07954 = 0.06023 -0.02230 0.02885 -0.00899 C77 1 0.751104 0.458128 0.430425 11.00000 0.07114 0.06099 = 0.05604 0.00916 0.03144 0.00798 C86 1 0.716511 0.338407 0.552935 11.00000 0.05112 0.05286 = 0.04334 -0.00442 0.02230 0.00096 C87 1 0.762349 0.116946 0.429578 11.00000 0.08189 0.05629 = 0.08311 -0.01365 0.05277 -0.00547 C96 1 0.681448 0.645498 0.599857 11.00000 0.08351 0.09997 = 0.10831 -0.02879 0.04255 0.01601 AFIX 137 H96A 2 0.667322 0.710782 0.632121 11.00000 -1.50000 H96B 2 0.668755 0.556491 0.612926 11.00000 -1.50000 H96C 2 0.646550 0.662800 0.539934 11.00000 -1.50000 AFIX 0 C97 1 0.725163 0.356370 0.370041 11.00000 0.06781 0.08021 = 0.04500 0.00408 0.02382 0.01219 C102 1 0.719372 -0.009173 0.419517 11.00000 0.14195 0.06963 = 0.16851 -0.03170 0.10478 -0.02828 AFIX 43 H102 2 0.747098 -0.084845 0.452038 11.00000 -1.20000 AFIX 0 C108 1 0.761011 0.582291 0.394388 11.00000 0.13976 0.06800 = 0.08405 0.01990 0.06407 0.00921 AFIX 43 H108 2 0.779063 0.662212 0.425349 11.00000 -1.20000 AFIX 0 C112 1 0.636222 -0.009271 0.359620 11.00000 0.15036 0.08912 = 0.23418 -0.07390 0.12179 -0.05406 AFIX 43 H112 2 0.599066 -0.084057 0.345322 11.00000 -1.20000 AFIX 0 C114 1 0.741585 0.572644 0.310652 11.00000 0.20408 0.11033 = 0.09100 0.04577 0.08952 0.02925 AFIX 43 H114 2 0.743738 0.645051 0.277986 11.00000 -1.20000 AFIX 0 B0AA 3 0.762542 0.450537 0.523807 11.00000 0.05085 0.05414 = 0.05224 0.00228 0.02378 0.00755 C0AA 1 0.865226 0.274943 0.678395 11.00000 0.06313 0.07756 = 0.05674 0.00656 0.01367 0.00427 AFIX 137 H0AA 2 0.886746 0.210593 0.724257 11.00000 -1.50000 H0AB 2 0.877595 0.364696 0.701490 11.00000 -1.50000 H0AC 2 0.894090 0.260543 0.643140 11.00000 -1.50000 AFIX 0 C1AA 1 0.592344 0.026140 0.635250 11.00000 0.14112 0.08935 = 0.12364 -0.01230 0.08280 -0.04593 AFIX 137 H1AA 2 0.618842 0.025260 0.696521 11.00000 -1.50000 H1AB 2 0.600946 -0.060013 0.615143 11.00000 -1.50000 H1AC 2 0.530099 0.044018 0.612465 11.00000 -1.50000 AFIX 0 N1 4 0.851428 0.138332 0.486826 11.00000 0.07961 0.07198 = 0.07661 0.00497 0.03823 0.02038 C2 1 0.905607 0.180395 0.446823 11.00000 0.06805 0.10633 = 0.10867 -0.01581 0.04552 0.00262 AFIX 137 H2A 2 0.910868 0.107220 0.413630 11.00000 -1.50000 H2B 2 0.963366 0.205479 0.490117 11.00000 -1.50000 H2C 2 0.878448 0.256329 0.410243 11.00000 -1.50000 AFIX 0 C1 1 0.894400 0.030470 0.549048 11.00000 0.15633 0.11768 = 0.12647 0.04191 0.06769 0.06804 AFIX 137 H1A 2 0.857976 0.006457 0.575668 11.00000 -1.50000 H1B 2 0.950990 0.061208 0.591785 11.00000 -1.50000 H1C 2 0.902415 -0.046990 0.520494 11.00000 -1.50000 AFIX 0 HKLF 4 REM Integration of 141206a REM R1 = 0.0518 for 3523 Fo > 4sig(Fo) and 0.0606 for all 4276 data REM 298 parameters refined using 0 restraints END WGHT 0.0701 0.7401 REM Highest difference peak 0.470, deepest hole -0.345, 1-sigma level 0.034 Q1 1 0.5985 0.2354 0.2862 11.00000 0.05 0.47 Q2 1 0.6481 0.1281 0.3300 11.00000 0.05 0.30 Q3 1 0.7554 0.4750 0.3055 11.00000 0.05 0.19 Q4 1 0.9235 0.4181 0.5320 11.00000 0.05 0.17 Q5 1 0.7686 0.4469 0.4741 11.00000 0.05 0.16 Q6 1 0.5682 0.0785 0.6773 11.00000 0.05 0.16 Q7 1 0.9949 0.9558 0.7434 11.00000 0.05 0.16 Q8 1 0.7775 0.3907 0.3121 11.00000 0.05 0.15 Q9 1 0.5756 0.3987 0.3854 11.00000 0.05 0.15 Q10 1 1.0346 0.8380 0.8221 11.00000 0.05 0.15 ; _shelx_res_checksum 88835 _shelx_hkl_file ; 4 0 0 95.4229 3.43027 5 5 0 0 -0.3752 0.60556 5 6 0 0 5646.41 90.7564 9 7 0 0 0.16456 0.94336 9 -7 0 0 0.82546 0.77088 4 -8 0 0 568.393 10.6833 4 8 0 0 599.272 12.6647 9 9 0 0 -1.2182 1.00934 9 -9 0 0 0.00259 0.98756 4 10 0 0 63.5265 3.81282 9 -10 0 0 66.4677 3.33853 4 -11 0 0 -0.2077 1.22338 4 -12 0 0 7.15279 1.83723 4 12 0 0 10.1118 0.83599 10 -13 0 0 0.30302 1.38473 4 13 0 0 0.26242 0.32834 8 -14 0 0 12.1119 2.26926 4 14 0 0 14.3828 0.66043 8 0 -1 0 0.12160 0.30594 5 1 -1 0 447.394 9.01301 5 2 -1 0 4323.82 78.2735 5 2 -1 0 4214.53 67.6747 9 -2 -1 0 4349.98 79.2349 5 -3 -1 0 10.8926 1.38180 5 3 -1 0 8.74440 1.05976 9 3 -1 0 9.69106 0.84495 5 4 -1 0 58.5157 2.07105 5 5 -1 0 572.588 11.5458 9 6 -1 0 997.328 18.8002 9 -7 -1 0 9.25336 1.29483 4 7 -1 0 12.1207 1.91920 9 -7 1 0 9.95469 1.34696 4 8 -1 0 1018.03 20.0543 9 -8 -1 0 1032.92 17.0592 4 -8 1 0 1020.34 16.7212 4 -9 -1 0 45.7402 2.76419 4 9 -1 0 45.6732 3.18210 9 9 1 0 49.1894 3.21612 9 -9 1 0 41.9629 2.56358 4 -10 -1 0 43.7433 2.98262 4 10 -1 0 42.4968 3.33841 9 -10 1 0 38.3520 2.79197 4 10 1 0 40.8480 3.15866 9 -11 -1 0 3.61786 1.53751 4 11 -1 0 4.99921 0.69893 10 -11 1 0 4.41231 1.54286 4 -12 -1 0 25.6837 2.76282 4 12 -1 0 25.5876 1.21647 10 -12 1 0 26.3308 2.70003 4 -13 -1 0 15.6567 0.73414 8 -13 -1 0 15.0859 2.43909 4 13 -1 0 16.3233 1.12342 10 -13 1 0 18.5943 2.54504 4 -14 -1 0 0.28110 1.56616 4 14 -1 0 0.91388 0.36368 8 -14 -1 0 -0.1743 1.01019 7 14 -1 0 0.98170 0.59651 10 -14 1 0 2.26305 1.86456 4 15 -1 0 19.8360 0.73198 8 15 -1 0 19.1629 1.18806 10 -15 -1 0 21.6102 1.92594 7 16 -1 0 1.56726 0.57271 10 0 -2 0 6.18125 1.19733 5 -1 -2 0 2603.03 48.9209 5 1 -2 0 2524.24 48.3763 5 -2 -2 0 130.328 4.60918 5 2 -2 0 133.685 4.02971 5 -3 -2 0 1046.35 21.7669 5 3 -2 0 1015.66 20.3374 5 -4 -2 0 775.468 17.3422 5 4 -2 0 761.227 15.4199 5 -5 -2 0 299.459 8.91725 5 -6 -2 0 55.4361 2.40761 2 6 -2 0 61.7309 3.24280 9 -7 -2 0 381.456 7.69871 4 -7 -2 0 361.950 7.07401 2 7 -2 0 365.555 9.48444 9 -7 2 0 364.014 7.16008 4 8 -2 0 3.18178 1.47081 9 -8 -2 0 2.99388 1.20964 4 -8 2 0 3.60082 1.14391 4 -9 -2 0 30.2703 2.52785 4 -9 2 0 28.8480 2.28322 4 -10 -2 0 96.7278 4.21211 4 -10 2 0 92.0809 3.85383 4 11 -2 0 8.02053 0.79129 10 -11 -2 0 10.6069 2.05780 4 11 2 0 9.27043 0.78352 3 12 -2 0 7.23162 0.78539 10 -12 -2 0 6.82872 1.91881 4 -12 -2 0 8.87874 1.45839 7 -12 -2 0 8.66252 0.71032 8 12 -2 0 8.93192 0.71125 8 12 2 0 9.14981 0.79517 3 13 -2 0 132.455 2.81973 10 -13 -2 0 125.316 5.44777 4 -13 -2 0 130.370 2.38168 8 -13 -2 0 133.867 4.09943 7 13 -2 0 129.562 2.39195 8 13 2 0 132.678 2.78763 3 -14 -2 0 12.2882 1.55813 7 -14 -2 0 10.6571 0.65439 8 -14 -2 0 10.5727 2.24472 4 14 -2 0 10.8605 0.91459 10 14 2 0 11.7825 0.99657 3 15 -2 0 1.36573 0.38872 8 15 -2 0 2.74886 0.64580 10 -15 -2 0 2.10833 1.18007 7 15 2 0 1.59759 0.55025 3 16 -2 0 12.3399 0.99619 10 16 -2 0 12.7539 0.58024 8 0 -3 0 0.03084 0.87783 5 -1 -3 0 268.363 8.10268 5 1 -3 0 271.531 7.81459 5 2 -3 0 405.228 10.2211 5 -2 -3 0 405.527 10.9498 5 3 -3 0 91.2562 3.71533 5 -3 -3 0 85.3923 4.33122 5 -4 -3 0 12.5384 1.54534 2 -4 -3 0 9.84233 1.79571 5 -5 -3 0 448.100 8.71211 2 -5 -3 0 462.031 12.8597 5 -6 -3 0 44.4379 2.39719 4 -6 -3 0 41.0041 2.27590 2 -7 -3 0 -0.2541 0.89056 2 -7 -3 0 1.67811 1.04260 4 -8 -3 0 90.2100 3.72350 4 -8 -3 0 90.0414 3.35441 2 -9 -3 0 87.3751 3.07088 7 -9 -3 0 82.1642 3.82517 4 10 -3 0 81.1925 2.03467 10 -10 -3 0 85.5089 4.14841 4 -10 -3 0 89.6653 3.23008 7 -11 -3 0 29.0912 3.05920 4 11 -3 0 23.4333 1.25359 10 -11 -3 0 23.3347 1.93734 7 11 3 0 23.2495 1.15372 3 -12 -3 0 0.53507 0.50445 8 -12 -3 0 0.18829 0.99958 7 12 -3 0 -0.3728 0.54266 8 12 -3 0 -0.0585 0.56351 10 -12 -3 0 0.35057 1.61468 4 12 3 0 -0.5001 0.50108 3 13 -3 0 11.4480 0.97391 10 -13 -3 0 12.3155 1.63736 7 -13 -3 0 7.92708 2.13656 4 13 -3 0 12.7567 0.96821 8 -13 -3 0 10.9062 0.85241 8 13 3 0 12.5932 1.01185 3 14 -3 0 7.74028 0.65299 8 -14 -3 0 8.27404 1.45155 7 14 -3 0 7.46657 0.82525 10 -14 -3 0 4.72334 2.01695 4 -14 -3 0 6.16784 0.53890 8 14 3 0 6.37546 0.69207 3 15 -3 0 4.65004 0.68948 10 -15 -3 0 6.46432 1.32334 7 15 -3 0 5.03471 0.48313 8 15 3 0 4.93657 0.63706 3 16 -3 0 1.52920 0.54761 10 16 -3 0 1.55050 0.33102 8 16 3 0 1.19050 0.47488 3 0 -4 0 766.287 18.4874 5 -1 -4 0 357.167 10.8056 5 1 -4 0 355.330 10.3830 5 -2 -4 0 403.396 11.6897 5 2 -4 0 395.269 10.8842 5 -2 -4 0 367.209 7.74804 2 -3 -4 0 35.1231 2.37085 2 3 -4 0 42.5860 3.03876 5 -3 -4 0 38.6332 3.34004 5 -4 -4 0 118.252 5.97315 5 -4 -4 0 113.114 3.88458 2 -5 -4 0 337.261 11.4548 5 -5 -4 0 348.247 7.53433 2 -6 -4 0 2.48006 1.27320 4 -6 -4 0 1.94732 1.09879 2 -6 -4 0 2.15936 1.69688 5 -7 -4 0 3.25879 1.19248 2 -7 -4 0 3.64832 1.43401 4 -8 -4 0 31.5137 2.07087 7 -8 -4 0 33.5208 2.91468 4 -8 -4 0 30.4666 2.37387 2 -9 -4 0 1.02731 0.99974 7 -9 -4 0 1.89481 1.29045 2 -9 -4 0 0.96818 1.53376 4 10 -4 0 17.0589 1.14977 10 -10 -4 0 18.7056 2.65769 4 -10 -4 0 16.9815 1.77785 7 10 4 0 15.2572 1.00334 3 -11 -4 0 1.41018 1.77471 4 -11 -4 0 0.40304 1.04765 7 -11 -4 0 0.56710 0.57048 8 11 -4 0 0.35916 0.58364 10 11 4 0 0.40032 0.54985 3 -12 -4 0 13.4345 2.62777 4 -12 -4 0 12.9530 1.65876 7 12 -4 0 10.1214 0.92493 10 -12 -4 0 11.5655 0.85298 8 12 4 0 9.70039 0.84075 3 13 -4 0 4.62878 0.73713 10 -13 -4 0 3.10543 2.05139 4 13 -4 0 5.48833 0.64808 8 -13 -4 0 5.80839 1.33286 7 -13 -4 0 5.77353 0.63880 8 13 4 0 4.96288 0.69131 3 -14 -4 0 1.04376 0.42550 8 14 -4 0 0.81229 0.49544 8 14 -4 0 0.93103 0.58622 10 -14 -4 0 1.44054 1.05969 7 14 4 0 0.93558 0.51416 3 -15 -4 0 0.69036 0.32625 8 -15 -4 0 0.41767 1.04481 7 15 -4 0 1.06160 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1.86671 10 -9 1 18 48.5026 1.65571 8 -9 1 18 49.8220 2.00024 10 -8 -1 18 15.3551 1.33392 3 -8 -1 18 13.6366 1.11031 10 -8 1 18 15.1830 1.21462 8 -7 -1 18 58.1121 2.00054 3 -7 -1 18 58.8527 2.00539 10 -7 1 18 56.1211 1.80475 8 -6 -1 18 10.9186 1.02139 10 -6 -1 18 10.7152 1.02633 3 -6 1 18 12.0208 1.02088 3 -6 1 18 10.7670 0.93569 8 -5 -1 18 14.4031 1.26121 3 -5 -1 18 15.5900 1.13964 10 -5 1 18 14.9905 1.19658 8 -5 1 18 15.0980 1.27465 3 4 -1 -18 1.73752 0.51159 1 -4 -1 18 1.62829 0.67094 3 -4 -1 18 2.66738 0.73473 10 -4 1 18 2.46151 0.66932 3 -4 1 18 2.07203 0.66326 8 -3 -1 18 0.60672 0.60672 3 -3 -1 18 0.94738 0.67626 10 3 -1 -18 0.04268 0.42259 1 -3 1 18 0.57860 0.59313 3 -3 1 18 0.45679 0.59821 8 2 -1 -18 10.8995 0.84705 1 -2 -1 18 9.23417 0.86281 3 -2 -1 18 10.2092 0.94318 10 2 1 -18 10.1629 0.86651 1 -2 1 18 8.44459 0.79934 8 -2 1 18 8.49251 0.84415 3 1 -1 -18 0.51339 0.40978 1 -1 -1 18 0.42104 0.53653 3 1 1 -18 -0.2654 0.41070 1 -1 1 18 0.89001 0.55589 3 -1 1 18 0.07634 0.53424 8 0 -1 -18 9.05190 0.74626 1 0 -1 18 10.9262 0.78633 8 0 -1 18 10.9549 0.95667 3 0 1 18 10.2650 0.80428 3 0 1 18 11.5268 0.79630 8 0 1 -18 8.72823 0.74530 1 -15 -2 18 0.38033 0.61919 8 -15 2 18 0.22682 0.39501 8 -15 2 18 -0.0520 0.92813 6 15 2 -18 0.21469 0.46702 10 14 -2 -18 13.8863 0.86599 10 -14 2 18 15.2294 0.90008 8 14 2 -18 15.3285 1.05299 10 -13 -2 18 -0.0634 0.64351 3 13 -2 -18 0.18396 0.46585 10 13 2 -18 0.42804 0.51218 10 -13 2 18 0.31535 0.52325 8 -12 -2 18 0.61572 0.71548 10 -12 -2 18 0.60166 0.61926 3 12 2 -18 -0.2457 0.46305 10 -12 2 18 0.26638 0.53672 8 -11 -2 18 3.76297 0.76068 3 -11 -2 18 4.75183 0.85110 10 -11 2 18 3.76823 0.65424 8 -10 -2 18 9.06673 0.97427 10 -10 -2 18 10.5270 0.99999 3 -10 2 18 10.3732 0.85116 8 -9 -2 18 17.0160 1.32284 3 -9 -2 18 18.2289 1.38443 10 -9 2 18 16.8207 1.10072 8 -8 -2 18 3.58519 0.80543 10 -8 -2 18 4.19088 0.80973 3 -8 2 18 4.20388 0.71431 8 -7 -2 18 1.37391 0.69261 10 -7 -2 18 1.62405 0.70645 3 -7 2 18 -0.0431 0.58268 8 -6 -2 18 -0.2336 0.63974 10 -6 -2 18 0.02725 0.64797 3 -6 2 18 0.66825 0.61340 8 -5 -2 18 23.5076 1.42195 3 -5 -2 18 22.9131 1.41452 10 5 -2 -18 22.8313 1.04796 1 -5 2 18 22.7150 1.22264 8 -4 -2 18 9.08900 0.92544 3 -4 -2 18 11.1636 0.97360 10 4 -2 -18 10.3318 0.74802 1 -4 2 18 9.97090 0.84255 8 -3 -2 18 25.2549 1.36627 3 3 -2 -18 28.1866 1.10924 1 -3 -2 18 26.6443 1.42832 10 -3 2 18 27.6210 1.20506 8 -3 2 18 25.8637 1.32410 3 2 -2 -18 0.54489 0.42766 1 -2 -2 18 0.23041 0.61179 10 -2 -2 18 0.55884 0.57906 3 -2 2 18 0.90021 0.53949 8 -2 2 18 0.73881 0.58119 3 -1 -2 18 7.67892 0.82385 10 1 -2 -18 6.47717 0.59361 1 -1 -2 18 7.24255 0.76591 3 1 2 -18 8.24525 0.66061 1 -1 2 18 8.29680 0.67318 8 -1 2 18 7.25625 0.74325 3 -14 -3 18 10.7244 0.90363 3 14 3 -18 13.3544 0.99414 10 -13 -3 18 0.43484 0.63477 3 13 3 -18 0.51284 0.50717 10 -12 -3 18 22.2232 1.35037 3 12 3 -18 23.2876 1.08887 10 -12 3 18 22.7693 0.91100 8 -11 -3 18 2.37059 0.76055 10 -11 -3 18 2.04661 0.68208 3 -11 3 18 2.57297 0.52499 8 -10 -3 18 7.22456 0.86724 3 -10 -3 18 8.03911 0.92830 10 -10 3 18 6.81593 0.64250 8 -9 -3 18 14.2443 1.08293 10 -9 -3 18 14.6361 1.24083 3 -9 3 18 14.6709 0.97568 8 -8 -3 18 4.02878 0.78597 3 -8 -3 18 3.83356 0.80029 10 -8 3 18 4.59937 0.62842 8 -7 -3 18 11.6512 1.01442 3 -7 -3 18 9.86401 0.98584 10 -7 3 18 10.5471 0.74850 8 6 -3 -18 0.64409 0.43565 1 -6 -3 18 0.98477 0.66188 10 -6 -3 18 0.62216 0.64335 3 -6 3 18 0.23906 0.51912 8 -5 -3 18 2.16911 0.68597 3 -5 -3 18 2.21804 0.69709 10 5 -3 -18 2.22740 0.47623 1 -5 3 18 2.27965 0.56932 8 -4 -3 18 0.60514 0.61829 10 4 -3 -18 0.14273 0.38021 1 -4 -3 18 0.29405 0.60066 3 -4 3 18 0.31941 0.49522 8 3 -3 -18 -0.2027 0.36606 1 -3 -3 18 -0.0954 0.59547 10 -3 -3 18 0.73481 0.58313 3 -3 3 18 -0.3107 0.44699 8 -2 -3 18 0.82997 0.55817 3 -2 -3 18 -0.5097 0.55780 10 2 -3 -18 0.67368 0.38410 1 -2 3 18 0.26148 0.40391 8 1 -3 -18 6.42562 0.55250 1 -13 -4 18 2.11589 0.59918 3 -12 -4 18 3.08195 0.69547 3 12 4 -18 4.20452 0.57789 10 -11 -4 18 1.06498 0.72190 10 -11 -4 18 1.22146 0.63164 3 -10 -4 18 -0.2268 0.57583 3 -10 -4 18 0.38765 0.68091 10 -9 -4 18 -0.0976 0.67157 10 -9 -4 18 0.13188 0.60024 3 -8 -4 18 15.4588 1.24595 3 -8 -4 18 15.7997 1.31087 10 -7 -4 18 0.42522 0.65680 10 7 -4 -18 0.10518 0.39002 1 -7 -4 18 0.18559 0.59275 3 6 -4 -18 8.84586 0.73604 1 -6 -4 18 8.27458 0.88661 10 -6 -4 18 7.72440 0.85792 3 5 -4 -18 7.22607 0.58896 1 -5 -4 18 7.39624 0.84596 3 -5 -4 18 7.72872 0.86274 10 -4 -4 18 1.20661 0.62604 3 -4 -4 18 0.70445 0.62273 10 4 -4 -18 0.48314 0.37413 1 -3 -4 18 17.5570 1.19909 10 -3 -4 18 16.0402 1.17232 3 3 -4 -18 17.7311 0.82527 1 -11 -5 18 6.45305 0.76548 3 -10 -5 18 7.66832 0.80421 3 -9 -5 18 1.15206 0.61091 3 -8 -5 18 32.0766 1.49491 10 -8 -5 18 29.1513 1.39398 3 7 -5 -18 8.48991 0.65000 1 -7 -5 18 6.92700 0.82508 10 -7 -5 18 8.62248 0.84538 3 -6 -5 18 13.7181 1.17980 3 6 -5 -18 15.4990 0.75678 1 -6 -5 18 15.2703 1.20009 10 5 -5 -18 8.43180 0.65909 1 -14 0 19 0.17797 0.55088 8 14 0 -19 0.13148 0.43995 10 -13 0 19 1.54986 0.58607 8 13 0 -19 1.09748 0.53834 10 -12 0 19 0.17536 0.58824 8 12 0 -19 0.50090 0.49462 10 11 0 -19 19.0933 1.02258 10 -11 0 19 19.3325 1.18818 8 -10 0 19 -0.4716 0.67777 10 -10 0 19 0.78987 0.63404 8 -9 0 19 8.09655 0.85890 8 -9 0 19 7.88337 0.92784 10 -8 0 19 0.27937 0.61888 8 -8 0 19 -0.2972 0.66047 10 -8 0 19 -0.5409 0.60859 3 -7 0 19 10.3782 0.91463 8 -7 0 19 9.97682 0.98649 10 -7 0 19 10.5660 0.95288 3 -6 0 19 -0.6464 0.58188 8 -6 0 19 0.14196 0.60877 3 -5 0 19 2.19681 0.65953 8 -5 0 19 0.83593 0.61102 3 -4 0 19 -0.5834 0.55637 8 -4 0 19 -0.3342 0.52688 3 -3 0 19 9.63743 0.82112 3 3 0 -19 10.9518 0.81255 1 -3 0 19 9.63272 0.79967 8 -2 0 19 0.23737 0.49878 3 2 0 -19 -0.2111 0.38787 1 -2 0 19 0.50966 0.51679 8 -14 -1 19 0.83588 0.58307 8 14 1 -19 0.31147 0.49174 10 -14 1 19 0.11463 0.49844 8 13 -1 -19 1.63259 0.50457 10 -13 -1 19 1.57071 0.63546 8 -13 1 19 1.20862 0.55451 8 13 1 -19 1.67993 0.53213 10 12 -1 -19 20.5252 1.08892 10 -12 1 19 25.0302 1.12889 8 12 1 -19 24.6258 1.05923 10 11 -1 -19 -0.1062 0.49738 10 -11 -1 19 0.46072 0.75008 10 -11 -1 19 0.42679 0.59843 3 -11 1 19 0.17217 0.56077 8 -10 -1 19 1.81467 0.65094 3 -10 -1 19 2.66696 0.73400 10 10 -1 -19 1.27576 0.52083 10 -10 1 19 1.65343 0.61474 8 -9 -1 19 8.02126 0.91320 10 -9 -1 19 8.66162 0.90277 3 -9 1 19 8.22990 0.81914 8 -8 -1 19 10.2043 0.97357 10 -8 -1 19 11.6896 0.98352 3 -8 1 19 11.7725 0.90984 8 -7 -1 19 16.5707 1.23998 3 -7 -1 19 16.0138 1.30615 10 -7 1 19 15.8329 1.13411 8 -6 -1 19 15.9098 1.30803 10 -6 -1 19 16.9223 1.24163 3 -6 1 19 17.6870 1.13166 8 -6 1 19 18.5732 1.23212 3 -5 -1 19 -0.3862 0.61981 10 -5 -1 19 -0.1436 0.55157 3 -5 1 19 -0.1903 0.55992 8 -5 1 19 0.17407 0.56715 3 -4 -1 19 1.97908 0.69664 10 4 -1 -19 2.11721 0.48935 1 -4 -1 19 1.21042 0.58823 3 -4 1 19 1.82752 0.60609 3 -4 1 19 1.82601 0.58528 8 -3 -1 19 -0.1017 0.52115 3 3 -1 -19 0.36888 0.42216 1 -3 1 19 0.62404 0.53680 3 -3 1 19 0.34978 0.53154 8 -14 2 19 5.27595 0.46204 8 -13 -2 19 0.89924 0.63478 3 13 2 -19 1.32753 0.50377 10 -13 2 19 0.85147 0.46610 8 -12 -2 19 -0.1873 0.57055 3 -12 2 19 0.55850 0.50142 8 12 2 -19 0.53948 0.46635 10 -11 -2 19 -0.6152 0.64523 10 -11 -2 19 0.29372 0.58152 3 -11 2 19 0.17853 0.49199 8 -10 -2 19 0.66827 0.61030 3 -10 -2 19 2.15652 0.72592 10 -10 2 19 1.70474 0.56955 8 -9 -2 19 20.0085 1.26463 3 -9 -2 19 21.1937 1.38958 10 -9 2 19 20.0263 1.04502 8 -8 -2 19 5.98658 0.83519 10 -8 -2 19 5.40276 0.78768 3 -8 2 19 6.54613 0.68603 8 -7 -2 19 0.30929 0.64822 10 -7 -2 19 0.13714 0.57586 3 -7 2 19 0.31032 0.54586 8 -6 -2 19 35.4357 1.54408 10 -6 -2 19 35.1333 1.47949 3 -6 2 19 36.5942 1.28085 8 -5 -2 19 1.87233 0.66771 10 -5 -2 19 0.87392 0.58766 3 5 -2 -19 1.22682 0.43628 1 -5 2 19 0.35568 0.54558 8 4 -2 -19 44.3813 1.23624 1 -4 -2 19 41.5798 1.51470 3 -4 -2 19 43.8874 1.57381 10 -4 2 19 47.9410 1.35907 8 3 -2 -19 19.0780 0.84406 1 -3 -2 19 16.5810 1.04889 3 -3 2 19 19.5164 0.96183 8 -12 -3 19 0.33871 0.56587 3 12 3 -19 0.32659 0.44869 10 -11 -3 19 0.27433 0.55150 3 -11 -3 19 1.29155 0.68344 10 -10 -3 19 0.38418 0.55851 3 -10 -3 19 0.23555 0.62855 10 -10 3 19 -0.0244 0.44026 8 -9 -3 19 4.92512 0.73464 3 -9 -3 19 5.10524 0.79827 10 -9 3 19 3.98191 0.51122 8 -8 -3 19 1.58780 0.60321 3 -8 -3 19 0.86896 0.64819 10 -8 3 19 1.05392 0.46283 8 -7 -3 19 6.10785 0.80785 10 -7 -3 19 6.49529 0.77530 3 -7 3 19 6.75616 0.58970 8 -6 -3 19 -0.4620 0.58312 10 6 -3 -19 -0.2791 0.39827 1 -6 -3 19 0.30026 0.54926 3 -6 3 19 -0.0411 0.42436 8 -5 -3 19 7.32507 0.78450 3 5 -3 -19 8.93062 0.69987 1 -5 -3 19 8.72035 0.87526 10 -5 3 19 9.51567 0.71251 8 -4 -3 19 0.35081 0.52380 3 4 -3 -19 -0.2095 0.34783 1 -10 -4 19 1.01346 0.54291 3 -9 -4 19 5.45910 0.70762 3 -9 -4 19 6.21429 0.84793 10 -8 -4 19 0.20583 0.61276 10 -8 -4 19 -0.3652 0.51846 3 -7 -4 19 -0.5736 0.57914 10 -7 -4 19 0.27356 0.51596 3 -12 0 20 0.51059 0.52625 8 -11 0 20 1.18971 0.56693 8 10 0 -20 32.6811 1.10318 10 -10 0 20 31.8527 1.24582 8 9 0 -20 0.32341 0.44352 10 -9 0 20 0.01871 0.55667 8 -9 0 20 -0.7752 0.65855 10 -8 0 20 0.35141 0.55270 8 -8 0 20 -0.2827 0.53329 3 -7 0 20 -0.1720 0.54893 8 -7 0 20 -0.4735 0.53395 3 -6 0 20 4.19456 0.66509 8 -6 0 20 4.00382 0.66526 3 -12 -1 20 0.11763 0.54379 8 -12 1 20 0.87715 0.51475 8 -11 -1 20 7.07525 0.74557 8 -11 1 20 7.06918 0.66498 8 11 1 -20 6.60154 0.59727 10 -10 -1 20 0.30425 0.63559 10 -10 -1 20 -0.0322 0.53598 3 -10 1 20 0.81353 0.54589 8 -9 -1 20 14.3040 1.02223 10 -9 -1 20 13.3643 1.04745 3 -9 1 20 13.9448 0.98964 8 -8 -1 20 0.20008 0.62232 10 -8 -1 20 0.07791 0.52410 3 -8 1 20 -0.0713 0.52670 8 -7 -1 20 4.98280 0.70063 3 -7 1 20 3.91623 0.62580 8 -6 -1 20 28.4231 1.27607 3 -6 1 20 29.8161 1.17768 8 -10 -2 20 2.89131 0.59338 3 -10 -2 20 2.76982 0.74133 10 -10 2 20 3.07439 0.50293 8 -9 -2 20 7.00664 0.73068 3 -9 -2 20 7.31963 0.82353 10 -9 2 20 8.12783 0.63020 8 -8 -2 20 0.16010 0.51252 3 -8 -2 20 -0.5327 0.61174 10 -8 2 20 -0.6635 0.45207 8 -7 -2 20 16.9049 1.04821 3 -7 2 20 18.3763 0.89994 8 0 0 0 0.00 0.00 0 ; _shelx_hkl_checksum 56452 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn S4 S 0.60521(5) 0.14617(12) 0.31134(6) 0.1248(4) Uani 1 1 d . S8 S 0.71320(7) 0.41487(10) 0.27280(4) 0.1113(4) Uani 1 1 d . C5 C 0.56306(15) 0.4025(3) 0.43508(16) 0.0780(7) Uani 1 1 d . H5A H 0.5273 0.3454 0.3877 0.117 Uiso 1 1 calc GR H5B H 0.5973 0.4622 0.4188 0.117 Uiso 1 1 calc GR H5C H 0.5255 0.4546 0.4514 0.117 Uiso 1 1 calc GR C2AA C 0.9708(3) 0.8761(3) 0.7707(2) 0.1153(12) Uani 1 1 d . H2AA H 0.9766 0.8489 0.8254 0.173 Uiso 1 1 calc GR H2AB H 0.9416 0.9620 0.7554 0.173 Uiso 1 1 calc GR H2AC H 1.0285 0.8831 0.7734 0.173 Uiso 1 1 calc GR C16 C 0.95672(19) 0.4985(3) 0.5760(2) 0.0969(9) Uani 1 1 d . H16A H 0.9405 0.5231 0.5180 0.145 Uiso 1 1 calc GR H16B H 0.9413 0.4058 0.5781 0.145 Uiso 1 1 calc GR H16C H 1.0194 0.5099 0.6101 0.145 Uiso 1 1 calc GR C18 C 0.90809(16) 0.5874(2) 0.61032(15) 0.0681(6) Uani 1 1 d . C25 C 0.95577(18) 0.6878(3) 0.66864(16) 0.0783(7) Uani 1 1 d . H25 H 1.0156 0.6984 0.6841 0.094 Uiso 1 1 calc R C29 C 0.9166(2) 0.7719(2) 0.70399(16) 0.0805(7) Uani 1 1 d . C36 C 0.8280(2) 0.7553(3) 0.67959(16) 0.0794(7) Uani 1 1 d . H36 H 0.8004 0.8129 0.7019 0.095 Uiso 1 1 calc R C38 C 0.81787(14) 0.5675(2) 0.58710(13) 0.0585(5) Uani 1 1 d . C42 C 0.58605(15) 0.2171(3) 0.53748(16) 0.0702(6) Uani 1 1 d . H42 H 0.5250 0.2054 0.5087 0.084 Uiso 1 1 calc R C50 C 0.76654(13) 0.2576(2) 0.62540(12) 0.0531(5) Uani 1 1 d . C60 C 0.62448(13) 0.3165(2) 0.50951(13) 0.0576(5) Uani 1 1 d . C66 C 0.77839(17) 0.6556(2) 0.62277(15) 0.0677(6) Uani 1 1 d . C68 C 0.72531(16) 0.1571(2) 0.64894(14) 0.0662(6) Uani 1 1 d . H68 H 0.7597 0.1023 0.6952 0.079 Uiso 1 1 calc R C72 C 0.63513(18) 0.1351(2) 0.60628(16) 0.0720(6) Uani 1 1 d . C74 C 0.70845(15) 0.2137(3) 0.37664(14) 0.0664(6) Uani 1 1 d . C77 C 0.75110(15) 0.4581(2) 0.43042(13) 0.0618(5) Uani 1 1 d . C86 C 0.71651(12) 0.33841(19) 0.55294(11) 0.0488(4) Uani 1 1 d . C87 C 0.76235(17) 0.1169(2) 0.42958(16) 0.0679(6) Uani 1 1 d . C96 C 0.68145(19) 0.6455(3) 0.5999(2) 0.0977(9) Uani 1 1 d . H96A H 0.6673 0.7108 0.6321 0.147 Uiso 1 1 calc GR H96B H 0.6688 0.5565 0.6129 0.147 Uiso 1 1 calc GR H96C H 0.6465 0.6628 0.5399 0.147 Uiso 1 1 calc GR C97 C 0.72516(15) 0.3564(2) 0.37004(13) 0.0651(6) Uani 1 1 d . C102 C 0.7194(3) -0.0092(3) 0.4195(3) 0.1137(12) Uani 1 1 d . H102 H 0.7471 -0.0848 0.4520 0.136 Uiso 1 1 calc R C108 C 0.7610(2) 0.5823(3) 0.39439(19) 0.0923(9) Uani 1 1 d . H108 H 0.7791 0.6622 0.4253 0.111 Uiso 1 1 calc R C112 C 0.6362(3) -0.0093(4) 0.3596(4) 0.1448(18) Uani 1 1 d . H112 H 0.5991 -0.0841 0.3453 0.174 Uiso 1 1 calc R C114 C 0.7416(3) 0.5726(4) 0.3107(2) 0.1266(14) Uani 1 1 d . H114 H 0.7437 0.6451 0.2780 0.152 Uiso 1 1 calc R B0AA B 0.76254(14) 0.4505(2) 0.52381(14) 0.0523(5) Uani 1 1 d . C0AA C 0.86523(15) 0.2749(3) 0.67840(14) 0.0711(6) Uani 1 1 d . H0AA H 0.8867 0.2106 0.7243 0.107 Uiso 1 1 calc GR H0AB H 0.8776 0.3647 0.7015 0.107 Uiso 1 1 calc GR H0AC H 0.8941 0.2605 0.6431 0.107 Uiso 1 1 calc GR C1AA C 0.5923(3) 0.0261(3) 0.6353(2) 0.1094(11) Uani 1 1 d . H1AA H 0.6188 0.0253 0.6965 0.164 Uiso 1 1 calc GR H1AB H 0.6009 -0.0600 0.6151 0.164 Uiso 1 1 calc GR H1AC H 0.5301 0.0440 0.6125 0.164 Uiso 1 1 calc GR N1 N 0.85143(14) 0.1383(2) 0.48683(13) 0.0751(6) Uani 1 1 d . C2 C 0.90561(18) 0.1804(3) 0.4468(2) 0.0923(8) Uani 1 1 d . H2A H 0.9109 0.1072 0.4136 0.139 Uiso 1 1 calc GR H2B H 0.9634 0.2055 0.4901 0.139 Uiso 1 1 calc GR H2C H 0.8784 0.2563 0.4102 0.139 Uiso 1 1 calc GR C1 C 0.8944(3) 0.0305(4) 0.5490(3) 0.1323(15) Uani 1 1 d . H1A H 0.8580 0.0065 0.5757 0.198 Uiso 1 1 calc GR H1B H 0.9510 0.0612 0.5918 0.198 Uiso 1 1 calc GR H1C H 0.9024 -0.0470 0.5205 0.198 Uiso 1 1 calc GR 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 S4 0.0666(5) 0.1733(10) 0.1190(7) -0.0757(7) 0.0288(4) -0.0293(5) S8 0.1679(9) 0.1186(7) 0.0542(4) 0.0153(4) 0.0565(5) 0.0250(6) C5 0.0533(12) 0.1037(19) 0.0676(14) 0.0063(13) 0.0195(11) 0.0172(12) C2AA 0.142(3) 0.081(2) 0.091(2) -0.0202(16) 0.025(2) -0.0281(19) C16 0.0828(17) 0.121(2) 0.110(2) -0.0272(19) 0.0640(17) -0.0253(17) C18 0.0794(14) 0.0686(14) 0.0677(13) -0.0057(11) 0.0434(12) -0.0182(11) C25 0.0826(16) 0.0789(16) 0.0723(14) 0.0001(13) 0.0343(13) -0.0256(13) C29 0.110(2) 0.0555(14) 0.0660(14) -0.0038(11) 0.0312(14) -0.0140(13) C36 0.102(2) 0.0598(14) 0.0713(14) -0.0081(12) 0.0356(14) 0.0047(13) C38 0.0694(13) 0.0558(12) 0.0567(11) -0.0003(9) 0.0342(10) -0.0057(9) C42 0.0582(12) 0.0811(16) 0.0741(14) -0.0179(12) 0.0326(11) -0.0164(11) C50 0.0577(11) 0.0548(11) 0.0451(9) -0.0015(8) 0.0220(8) 0.0012(8) C60 0.0517(11) 0.0681(13) 0.0523(10) -0.0065(10) 0.0231(9) 0.0007(9) C66 0.0820(15) 0.0568(12) 0.0629(12) -0.0030(10) 0.0318(11) 0.0039(11) C68 0.0859(16) 0.0576(12) 0.0566(11) 0.0036(10) 0.0337(11) -0.0019(11) C72 0.0896(17) 0.0653(14) 0.0741(14) -0.0133(12) 0.0487(13) -0.0221(12) C74 0.0609(12) 0.0795(16) 0.0602(12) -0.0223(11) 0.0289(10) -0.0090(11) C77 0.0711(13) 0.0610(12) 0.0560(11) 0.0092(10) 0.0314(10) 0.0080(10) C86 0.0511(10) 0.0529(11) 0.0433(9) -0.0044(8) 0.0223(8) 0.0010(8) C87 0.0819(16) 0.0563(12) 0.0831(15) -0.0136(11) 0.0528(13) -0.0055(11) C96 0.0835(18) 0.100(2) 0.108(2) -0.0288(18) 0.0426(16) 0.0160(15) C97 0.0678(13) 0.0802(15) 0.0450(10) 0.0041(10) 0.0238(9) 0.0122(11) C102 0.142(3) 0.0696(18) 0.169(4) -0.032(2) 0.105(3) -0.0283(19) C108 0.140(3) 0.0680(16) 0.0840(18) 0.0199(13) 0.0641(18) 0.0092(16) C112 0.150(4) 0.089(2) 0.234(5) -0.074(3) 0.122(4) -0.054(2) C114 0.204(4) 0.110(3) 0.091(2) 0.046(2) 0.090(3) 0.029(3) B0AA 0.0508(11) 0.0541(12) 0.0522(11) 0.0023(10) 0.0238(9) 0.0075(9) C0AA 0.0631(13) 0.0776(15) 0.0567(12) 0.0066(11) 0.0137(10) 0.0043(11) C1AA 0.141(3) 0.089(2) 0.124(3) -0.0123(19) 0.083(2) -0.046(2) N1 0.0796(13) 0.0720(12) 0.0766(12) 0.0050(10) 0.0382(11) 0.0204(10) C2 0.0681(15) 0.106(2) 0.109(2) -0.0158(17) 0.0455(15) 0.0026(14) C1 0.156(3) 0.118(3) 0.126(3) 0.042(2) 0.068(3) 0.068(3) 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' B B 0.0013 0.0007 '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 C112 S4 C74 91.67(19) C114 S8 C97 92.10(13) C25 C18 C16 118.1(2) C25 C18 C38 120.2(2) C38 C18 C16 121.6(2) C29 C25 C18 121.8(3) C25 C29 C2AA 120.8(3) C36 C29 C2AA 121.0(3) C36 C29 C25 118.2(2) C29 C36 C66 122.0(2) C18 C38 C66 117.3(2) C18 C38 B0AA 121.61(19) C66 C38 B0AA 121.05(19) C72 C42 C60 122.4(2) C68 C50 C86 119.94(19) C68 C50 C0AA 117.81(19) C86 C50 C0AA 122.24(19) C42 C60 C5 117.2(2) C42 C60 C86 120.1(2) C86 C60 C5 122.6(2) C36 C66 C38 120.5(2) C36 C66 C96 118.1(2) C38 C66 C96 121.5(2) C72 C68 C50 122.5(2) C42 C72 C68 117.5(2) C42 C72 C1AA 121.7(3) C68 C72 C1AA 120.8(3) C87 C74 S4 110.06(19) C87 C74 C97 130.1(2) C97 C74 S4 119.79(19) C97 C77 C108 110.3(2) C97 C77 B0AA 127.9(2) C108 C77 B0AA 121.6(2) C50 C86 B0AA 120.68(17) C60 C86 C50 117.60(18) C60 C86 B0AA 121.70(17) C74 C87 C102 112.9(3) C74 C87 N1 123.7(2) N1 C87 C102 123.3(3) C74 C97 S8 117.71(17) C77 C97 S8 111.62(18) C77 C97 C74 130.7(2) C112 C102 C87 113.7(4) C114 C108 C77 113.7(3) C102 C112 S4 111.6(3) C108 C114 S8 112.3(2) C77 B0AA C38 116.90(18) C77 B0AA C86 122.25(18) C86 B0AA C38 120.73(17) C87 N1 C2 114.2(2) C87 N1 C1 115.7(3) C2 N1 C1 111.2(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance S4 C74 1.732(2) S4 C112 1.721(5) S8 C97 1.728(2) S8 C114 1.681(4) C5 C60 1.511(3) C2AA C29 1.517(4) C16 C18 1.508(4) C18 C25 1.392(3) C18 C38 1.407(3) C25 C29 1.378(4) C29 C36 1.372(4) C36 C66 1.384(3) C38 C66 1.409(3) C38 B0AA 1.584(3) C42 C60 1.389(3) C42 C72 1.378(4) C50 C68 1.385(3) C50 C86 1.414(3) C50 C0AA 1.510(3) C60 C86 1.408(3) C66 C96 1.508(4) C68 C72 1.380(4) C72 C1AA 1.513(4) C74 C87 1.359(4) C74 C97 1.456(3) C77 C97 1.382(3) C77 C108 1.428(3) C77 B0AA 1.565(3) C86 B0AA 1.572(3) C87 C102 1.416(4) C87 N1 1.398(3) C102 C112 1.321(6) C108 C114 1.358(4) N1 C2 1.450(4) N1 C1 1.464(4)