#------------------------------------------------------------------------------ #$Date: 2019-10-09 11:48:58 +0300 (Wed, 09 Oct 2019) $ #$Revision: 219201 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/23/45/7234505.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_7234505 loop_ _publ_author_name 'Lisa M. Kozycz' 'Chang Guo' 'Joseph G. Manion' 'Andrew J. Tilley' 'Alan J. Lough' 'Yuning Li' 'Dwight S. Seferos' _publ_section_title ; Enhanced electron mobility in crystalline thionated naphthalene diimides ; _journal_name_full 'Journal of Materials Chemistry C' _journal_page_first 11505 _journal_page_last 11515 _journal_paper_doi 10.1039/C5TC02753E _journal_volume 3 _journal_year 2015 _chemical_formula_moiety 'C38 H54 N2 O S3' _chemical_formula_sum 'C38 H54 N2 O S3' _chemical_formula_weight 651.01 _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 _cell_angle_alpha 90 _cell_angle_beta 93.174(4) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 7.2348(5) _cell_length_b 4.9094(3) _cell_length_c 48.847(3) _cell_measurement_reflns_used 3672 _cell_measurement_temperature 147(2) _cell_measurement_theta_max 64.82 _cell_measurement_theta_min 3.62 _cell_volume 1732.31(19) _computing_cell_refinement APEX2 _computing_data_collection 'APEX2 (Bruker, 2007)' _computing_data_reduction 'SAINT (Bruker, 2007)' _computing_molecular_graphics 'PLATON (Spek, 2009)' _computing_publication_material 'SHELXTL (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT (Sheldrick, 2008)' _diffrn_ambient_temperature 147(2) _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device_type 'Bruker Kappa APEX-DUO CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0986 _diffrn_reflns_av_unetI/netI 0.0890 _diffrn_reflns_Laue_measured_fraction_full 0.995 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_l_max 57 _diffrn_reflns_limit_l_min -56 _diffrn_reflns_number 25351 _diffrn_reflns_point_group_measured_fraction_full 0.995 _diffrn_reflns_point_group_measured_fraction_max 0.995 _diffrn_reflns_theta_full 66.600 _diffrn_reflns_theta_max 66.600 _diffrn_reflns_theta_min 1.812 _diffrn_source 'Bruker ImuS with mutli-layer optics' _exptl_absorpt_coefficient_mu 2.195 _exptl_absorpt_correction_T_max 0.7528 _exptl_absorpt_correction_T_min 0.6286 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _exptl_crystal_colour purple _exptl_crystal_density_diffrn 1.248 _exptl_crystal_description needle _exptl_crystal_F_000 704 _exptl_crystal_size_max 0.230 _exptl_crystal_size_mid 0.030 _exptl_crystal_size_min 0.020 _refine_diff_density_max 0.248 _refine_diff_density_min -0.313 _refine_diff_density_rms 0.065 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.055 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 208 _refine_ls_number_reflns 3058 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.055 _refine_ls_R_factor_all 0.0986 _refine_ls_R_factor_gt 0.0694 _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^)+3.3189P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1554 _refine_ls_wR_factor_ref 0.1703 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 2185 _reflns_number_total 3058 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file J-Mater-Chem-C-2015-3-11505.cif _cod_data_source_block d1555_a _cod_original_cell_volume 1732.32(18) _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 7234505 _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_min 0.632 _shelx_estimated_absorpt_t_max 0.957 _shelx_res_file ; d1555_a.res created by SHELXL-2014/7 TITL d1555_a.res in P2(1)/n REM Old TITL d1555 in P2(1)/n REM SHELXT solution in P2(1)/n REM R1 0.162, Rweak 0.009, Alpha 0.037, Orientation as input REM Formula found by SHELXT: C19 N S2 CELL 1.54178 7.2348 4.9094 48.8471 90.000 93.174 90.000 ZERR 2.000 0.0005 0.0003 0.0026 0.000 0.004 0.000 LATT 1 SYMM 1/2-X, 1/2+Y, 1/2-Z SFAC C H N O S UNIT 76 108 4 2 6 TEMP -126.130 SIZE 0.02 0.03 0.23 ACTA L.S. 5 BOND $H HTAB CONF FMAP 2 PLAN 20 WGHT 0.000000 3.318900 FVAR 0.45295 PART 1 S1 5 0.102040 0.206432 0.566145 10.69000 0.03841 0.04913 = 0.03527 -0.00417 0.00673 0.00067 PART 2 O1 4 0.141045 0.152121 0.563999 10.31000 0.04559 PART 1 S2 5 0.747537 0.662925 0.557080 10.81000 0.05432 0.03769 = 0.03907 -0.00966 0.00053 -0.00849 PART 2 O2 4 0.720693 0.615783 0.552325 10.19000 0.03451 PART 0 N1 3 0.427994 0.401949 0.558423 11.00000 0.04191 0.02896 = 0.02522 0.00000 -0.00125 0.00787 C1 1 0.378949 -0.272416 0.479240 11.00000 0.03615 0.02303 = 0.02832 -0.00030 -0.00055 0.00388 C2 1 0.219854 -0.297776 0.493389 11.00000 0.03589 0.03940 = 0.03258 0.00249 0.00086 -0.00472 AFIX 43 H2A 2 0.128252 -0.426017 0.487289 11.00000 -1.20000 AFIX 0 C3 1 0.190724 -0.139281 0.516432 11.00000 0.03141 0.04018 = 0.03115 0.00006 0.00281 0.00213 AFIX 43 H3A 2 0.080219 -0.161639 0.525828 11.00000 -1.20000 AFIX 0 C4 1 0.320471 0.049493 0.525733 11.00000 0.03524 0.03077 = 0.02275 0.00228 -0.00275 0.00196 C5 1 0.486522 0.083050 0.511642 11.00000 0.02860 0.02899 = 0.02713 0.00237 -0.00167 0.00461 C6 1 0.289759 0.217921 0.549903 11.00000 0.02866 0.03810 = 0.02862 0.00147 0.00238 0.00713 C7 1 0.593711 0.441578 0.545124 11.00000 0.03878 0.02599 = 0.02972 0.00068 -0.00300 0.00176 C8 1 0.400248 0.563300 0.583521 11.00000 0.05598 0.03365 = 0.03013 -0.00498 -0.00100 0.01499 AFIX 23 H8A 2 0.266839 0.603144 0.584771 11.00000 -1.20000 H8B 2 0.466838 0.738833 0.582470 11.00000 -1.20000 AFIX 0 C9 1 0.471251 0.408405 0.609039 11.00000 0.04960 0.03149 = 0.02276 -0.00416 -0.00285 0.00618 AFIX 23 H9A 2 0.419465 0.221703 0.608543 11.00000 -1.20000 H9B 2 0.607771 0.393776 0.609158 11.00000 -1.20000 AFIX 0 C10 1 0.416986 0.551125 0.635065 11.00000 0.03721 0.02649 = 0.03261 -0.00256 0.00125 0.00417 AFIX 23 H10A 2 0.280402 0.550530 0.635612 11.00000 -1.20000 H10B 2 0.458093 0.743302 0.634537 11.00000 -1.20000 AFIX 0 C11 1 0.500350 0.417769 0.661130 11.00000 0.03396 0.02797 = 0.02878 -0.00255 0.00274 0.00254 AFIX 23 H11A 2 0.467151 0.222122 0.660939 11.00000 -1.20000 H11B 2 0.636931 0.430844 0.661214 11.00000 -1.20000 AFIX 0 C12 1 0.435588 0.545938 0.687228 11.00000 0.03067 0.02701 = 0.02907 0.00091 0.00333 0.00175 AFIX 23 H12A 2 0.299459 0.526842 0.687460 11.00000 -1.20000 H12B 2 0.464652 0.742970 0.687093 11.00000 -1.20000 AFIX 0 C13 1 0.524102 0.419465 0.713313 11.00000 0.03253 0.02856 = 0.03082 -0.00050 0.00227 0.00005 AFIX 23 H13A 2 0.497561 0.221633 0.713221 11.00000 -1.20000 H13B 2 0.660037 0.442407 0.713273 11.00000 -1.20000 AFIX 0 C14 1 0.456355 0.542747 0.739475 11.00000 0.02888 0.02915 = 0.02796 0.00261 0.00099 0.00163 AFIX 23 H14A 2 0.320574 0.518251 0.739587 11.00000 -1.20000 H14B 2 0.481783 0.740889 0.739472 11.00000 -1.20000 AFIX 0 C15 1 0.545615 0.418976 0.765488 11.00000 0.02718 0.02829 = 0.02847 0.00143 0.00067 0.00027 AFIX 23 H15A 2 0.681300 0.444701 0.765394 11.00000 -1.20000 H15B 2 0.521116 0.220572 0.765365 11.00000 -1.20000 AFIX 0 C16 1 0.477841 0.539102 0.791821 11.00000 0.03134 0.02824 = 0.02869 0.00211 0.00285 -0.00053 AFIX 23 H16A 2 0.502012 0.737592 0.791910 11.00000 -1.20000 H16B 2 0.342199 0.512954 0.791927 11.00000 -1.20000 AFIX 0 C17 1 0.567030 0.416499 0.817794 11.00000 0.02947 0.03007 = 0.03153 -0.00006 0.00274 0.00106 AFIX 23 H17A 2 0.702529 0.444686 0.817803 11.00000 -1.20000 H17B 2 0.544183 0.217667 0.817602 11.00000 -1.20000 AFIX 0 C18 1 0.497503 0.534352 0.844091 11.00000 0.03573 0.03610 = 0.02914 -0.00027 0.00495 -0.00088 AFIX 23 H18A 2 0.362074 0.505793 0.844171 11.00000 -1.20000 H18B 2 0.520361 0.733180 0.844352 11.00000 -1.20000 AFIX 0 C19 1 0.588666 0.409158 0.869917 11.00000 0.05075 0.05743 = 0.03026 0.00269 0.00049 0.00224 AFIX 137 H19A 2 0.529946 0.480896 0.886022 11.00000 -1.50000 H19B 2 0.720682 0.455125 0.871123 11.00000 -1.50000 H19C 2 0.574125 0.210766 0.869250 11.00000 -1.50000 AFIX 0 HKLF 4 REM d1555_a.res in P2(1)/n REM R1 = 0.0694 for 2185 Fo > 4sig(Fo) and 0.0986 for all 3058 data REM 208 parameters refined using 0 restraints END WGHT 0.0000 3.3155 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 0.248, deepest hole -0.313, 1-sigma level 0.065 Q1 1 0.3440 0.6883 0.6325 11.00000 0.05 0.25 Q2 1 0.8338 0.5189 0.5845 11.00000 0.05 0.24 Q3 1 0.2360 0.0932 0.5912 11.00000 0.05 0.24 Q4 1 0.1472 -0.6655 0.4811 11.00000 0.05 0.23 Q5 1 0.1884 0.0725 0.5941 11.00000 0.05 0.22 Q6 1 0.0025 0.0804 0.5380 11.00000 0.05 0.22 Q7 1 0.0617 0.1986 0.5952 11.00000 0.05 0.22 Q8 1 0.5702 0.7882 0.5595 11.00000 0.05 0.22 Q9 1 0.8323 0.7390 0.5856 11.00000 0.05 0.21 Q10 1 0.1871 0.5707 0.5564 11.00000 0.05 0.21 Q11 1 0.1022 0.2802 0.5376 11.00000 0.05 0.21 Q12 1 -0.0107 0.3959 0.5818 11.00000 0.05 0.20 Q13 1 0.2725 -0.1609 0.4519 11.00000 0.05 0.20 Q14 1 0.7199 0.5731 0.7142 11.00000 0.05 0.20 Q15 1 0.6783 0.6849 0.5866 11.00000 0.05 0.19 Q16 1 0.9290 0.5027 0.5521 11.00000 0.05 0.19 Q17 1 0.5410 0.0153 0.8983 11.00000 0.05 0.19 Q18 1 0.6590 0.9735 0.5624 11.00000 0.05 0.19 Q19 1 -0.0693 -0.3565 0.4842 11.00000 0.05 0.19 Q20 1 0.1231 0.2764 0.5911 11.00000 0.05 0.19 ; _shelx_res_checksum 92882 _shelx_hkl_file ; -1 0 0 -1.80 1.20 -1 0 0 -3.90 1.80 1 0 0 -3.70 0.80 1 0 0 -3.20 0.60 1 0 0 -4.40 1.40 1 0 0 -2.80 1.30 1 0 0 -5.90 1.90 -1 0 0 -0.80 1.50 -1 0 0 -4.50 1.30 -2 0 0 2772.62 525.65 -2 0 0 2705.13 525.65 -2 0 0 2697.23 525.65 2 0 0 2745.43 525.55 2 0 0 2951.00 525.75 2 0 0 2703.63 525.65 2 0 0 2671.43 525.75 -2 0 0 2849.71 525.75 3 0 0 1.20 2.30 3 0 0 1.50 3.60 -3 0 0 1.60 2.40 3 0 0 0.20 0.80 -3 0 0 3.80 2.50 -3 0 0 -3.60 2.20 -3 0 0 0.70 2.20 -3 0 0 -1.00 3.50 -4 0 0 334.07 66.59 4 0 0 335.17 66.69 -4 0 0 356.96 66.39 -4 0 0 355.86 66.39 -5 0 0 -1.10 3.50 -5 0 0 -3.00 3.90 -5 0 0 -1.20 3.70 5 0 0 -8.00 4.70 5 0 0 3.70 4.90 -5 0 0 -2.10 4.50 -5 0 0 0.80 4.00 5 0 0 13.40 6.10 5 0 0 6.00 5.50 6 0 0 73.39 20.70 6 0 0 120.19 18.40 6 0 0 120.49 18.90 -6 0 0 49.20 17.80 -6 0 0 83.29 17.50 -6 0 0 68.69 17.20 -6 0 0 107.19 17.80 -7 0 0 0.40 4.20 7 0 0 -3.60 6.10 -7 0 0 -10.60 7.00 7 0 0 8.40 7.90 7 0 0 -1.00 8.90 -7 0 0 0.00 5.10 8 0 0 2.00 4.20 8 0 0 4.40 5.40 -8 0 0 -0.30 3.70 0 -1 0 -3.00 0.60 0 1 0 1.20 1.50 0 1 0 1.90 1.60 1 -1 0 9704.03 1750.22 -1 -1 0 9303.77 1750.22 -1 -1 0 9484.95 1750.22 -1 -1 0 9465.15 1750.22 -1 -1 0 9434.26 1750.22 1 -1 0 8580.94 1750.22 1 -1 0 9415.36 1750.22 1 -1 0 8282.27 1750.22 1 -1 0 9271.67 1750.22 -1 -1 0 8620.24 1750.22 1 1 0 8936.91 1750.22 1 1 0 9999.00 1750.22 1 1 0 9236.48 1750.22 1 1 0 9351.06 1750.22 -1 1 0 8859.11 1750.22 2 -1 0 630.04 110.19 -2 -1 0 602.44 110.29 2 -1 0 545.35 110.09 2 -1 0 588.94 110.29 -2 -1 0 574.24 110.29 -2 -1 0 572.94 110.29 2 -1 0 563.44 110.19 -2 -1 0 618.64 110.29 -2 -1 0 564.74 110.19 -2 -1 0 523.75 110.19 -2 1 0 537.65 110.19 2 1 0 599.84 110.29 -2 1 0 551.94 110.19 -2 1 0 580.44 110.19 2 1 0 608.84 110.19 2 1 0 602.34 110.19 -3 -1 0 408.96 73.39 -3 -1 0 398.26 73.49 -3 -1 0 361.06 73.39 -3 -1 0 363.16 73.39 -3 -1 0 382.66 73.39 3 -1 0 399.86 73.39 3 -1 0 378.36 73.49 -3 1 0 352.96 73.39 3 1 0 396.56 73.59 3 1 0 386.66 73.19 -3 1 0 372.56 73.29 -3 1 0 385.96 73.29 3 1 0 406.26 73.29 4 -1 0 456.35 92.29 -4 -1 0 495.35 92.39 -4 -1 0 506.85 92.19 -4 -1 0 454.05 92.19 -4 -1 0 479.05 92.09 4 -1 0 492.95 92.09 4 -1 0 502.85 92.39 -4 -1 0 469.85 92.19 4 1 0 459.95 92.39 -4 1 0 505.75 92.09 -4 1 0 491.65 92.09 4 1 0 481.05 91.99 -5 -1 0 42.20 8.20 5 -1 0 30.60 7.90 -5 -1 0 21.70 7.10 -5 -1 0 27.30 8.60 5 -1 0 36.10 8.00 5 -1 0 31.60 8.60 -5 -1 0 35.30 7.70 -5 -1 0 38.90 8.50 -5 1 0 23.90 7.90 -5 1 0 35.30 7.80 5 1 0 29.70 7.90 -5 1 0 36.30 7.70 -5 1 0 30.10 7.80 5 1 0 27.80 8.10 -5 1 0 37.10 7.90 -5 1 0 22.70 9.00 6 -1 0 129.49 23.40 6 -1 0 169.68 24.20 -6 -1 0 121.19 22.60 -6 -1 0 69.09 23.20 -6 -1 0 90.59 22.40 6 -1 0 138.79 23.60 -6 -1 0 83.39 22.30 -6 1 0 131.29 23.00 6 1 0 121.49 23.10 -6 1 0 91.89 22.70 6 1 0 129.39 23.40 -6 1 0 149.79 23.40 -6 1 0 94.09 22.60 7 -1 0 26.50 7.30 -7 -1 0 37.30 7.50 -7 -1 0 8.30 5.10 7 -1 0 42.50 9.80 -7 1 0 3.50 6.10 7 1 0 38.60 13.90 -7 1 0 20.20 5.90 -7 1 0 3.50 7.40 7 1 0 21.90 8.40 8 -1 0 2.10 4.80 -8 -1 0 -4.00 4.00 8 -1 0 7.00 4.30 8 1 0 1.70 5.30 -8 1 0 6.10 3.30 8 1 0 2.70 8.90 0 -2 0 573.94 117.09 0 -2 0 599.14 117.39 0 -2 0 643.34 117.09 0 2 0 638.84 117.29 0 2 0 624.64 117.29 1 -2 0 143.29 26.30 -1 -2 0 127.19 26.70 -1 -2 0 138.69 26.40 -1 -2 0 130.59 26.40 1 -2 0 148.69 26.30 -1 -2 0 130.69 26.40 1 2 0 132.29 26.50 1 2 0 134.79 26.50 -2 -2 0 1105.19 205.98 2 -2 0 1108.89 205.98 -2 -2 0 1022.50 206.08 -2 -2 0 1014.50 206.08 -2 -2 0 1074.39 206.08 2 2 0 1170.38 205.98 2 2 0 1073.99 205.98 -3 -2 0 864.31 154.98 3 -2 0 785.72 154.78 -3 -2 0 832.22 154.98 -3 -2 0 779.42 154.88 -3 -2 0 847.42 154.98 -3 -2 0 741.43 154.88 -3 -2 0 818.72 154.98 3 -2 0 830.22 154.78 -3 2 0 764.02 154.88 3 2 0 860.11 154.88 3 2 0 838.02 154.78 -4 -2 0 48.50 9.30 -4 -2 0 42.20 9.20 -4 -2 0 29.40 8.60 4 -2 0 39.70 8.90 -4 -2 0 39.10 8.90 -4 -2 0 42.30 9.00 -4 -2 0 33.30 8.70 -4 2 0 30.10 9.10 -4 2 0 39.70 9.70 -4 2 0 32.20 8.90 4 2 0 57.59 10.80 4 2 0 24.10 9.00 4 2 0 51.29 11.20 -4 2 0 38.10 9.70 -4 2 0 47.40 9.10 5 -2 0 2.50 5.30 -5 -2 0 4.80 4.70 5 -2 0 23.50 6.50 -5 -2 0 -3.30 4.50 5 -2 0 8.40 5.70 -5 -2 0 20.00 6.30 -5 -2 0 -0.50 4.30 -5 -2 0 3.20 4.90 -5 2 0 9.00 5.10 5 2 0 8.60 8.00 -5 2 0 -2.30 5.60 -5 2 0 9.70 7.40 -5 2 0 6.60 5.40 -5 2 0 7.50 7.10 5 2 0 -3.90 5.60 6 -2 0 54.69 11.50 6 -2 0 54.19 12.10 6 -2 0 47.60 11.20 -6 -2 0 55.29 12.70 -6 -2 0 49.70 9.80 -6 -2 0 33.70 9.60 6 -2 0 33.50 9.40 -6 2 0 43.70 9.60 -6 2 0 25.10 10.40 -6 2 0 30.60 9.30 6 2 0 37.50 16.20 -6 2 0 20.10 10.50 -6 2 0 36.40 11.50 6 2 0 26.90 12.70 6 2 0 38.50 10.30 7 -2 0 6.50 6.30 7 -2 0 -2.70 5.40 7 -2 0 15.30 6.70 -7 -2 0 5.80 5.50 -7 -2 0 4.40 8.30 7 2 0 5.60 11.60 -7 2 0 6.70 5.80 7 2 0 8.10 6.70 -8 -2 0 24.10 5.60 8 2 0 16.00 6.50 0 -3 0 1.30 3.00 1 -3 0 50.79 10.60 -1 -3 0 48.30 9.70 -1 -3 0 48.50 10.30 1 3 0 71.19 17.30 1 3 0 42.70 10.00 -2 -3 0 42.00 9.80 -2 -3 0 36.10 9.90 2 -3 0 43.20 9.00 2 3 0 45.00 10.50 -2 3 0 56.49 11.00 2 3 0 44.00 12.70 -2 3 0 79.69 12.40 -2 3 0 80.59 14.50 2 3 0 35.80 12.40 -3 -3 0 124.19 23.90 -3 -3 0 126.29 23.20 -3 -3 0 118.69 23.60 -3 3 0 117.59 23.50 3 3 0 101.49 23.70 -3 3 0 115.29 23.80 -3 3 0 115.39 25.00 3 3 0 118.49 27.60 3 3 0 144.09 26.40 -3 3 0 105.49 23.40 -4 -3 0 77.59 16.30 -4 -3 0 72.99 16.60 4 -3 0 73.99 16.10 -4 -3 0 102.59 16.60 -4 3 0 63.99 16.10 -4 3 0 49.90 17.30 4 3 0 70.79 20.20 4 3 0 105.89 18.60 -4 3 0 68.39 17.80 -4 3 0 87.69 16.30 4 3 0 83.99 19.10 4 3 0 64.89 16.50 -5 -3 0 14.10 7.10 5 -3 0 20.80 7.00 -5 -3 0 22.40 7.60 -5 -3 0 12.80 7.50 -5 -3 0 15.90 6.80 5 -3 0 28.80 8.70 5 3 0 28.10 13.20 5 3 0 25.10 7.70 -5 3 0 26.60 9.20 -5 3 0 14.30 7.80 -5 3 0 10.80 8.70 5 3 0 7.00 12.70 6 -3 0 40.80 11.50 -6 -3 0 67.89 10.40 6 -3 0 38.80 11.60 -6 3 0 42.90 11.70 -6 3 0 29.90 11.40 -6 3 0 16.30 10.50 6 3 0 50.09 10.60 -7 -3 0 5.00 3.60 7 -3 0 -1.30 5.00 -7 -3 0 -5.00 6.70 7 3 0 5.40 9.60 7 3 0 1.50 4.50 0 4 0 -8.80 7.70 0 4 0 -1.80 9.60 1 4 0 74.69 18.10 -1 4 0 83.69 19.00 -1 4 0 47.30 18.60 1 4 0 79.39 19.70 -1 4 0 94.69 16.40 -2 -4 0 8.20 6.50 -2 -4 0 7.70 6.80 2 4 0 -2.00 10.80 2 4 0 4.30 10.10 -2 4 0 8.30 6.40 -2 4 0 34.30 9.70 -3 -4 0 37.00 9.00 -3 -4 0 38.30 8.10 -3 4 0 32.60 10.10 3 4 0 26.80 8.90 3 4 0 42.10 17.00 -3 4 0 29.40 13.90 -3 4 0 27.90 12.10 3 4 0 4.70 13.20 -4 -4 0 43.30 9.50 -4 -4 0 44.50 9.30 -4 -4 0 12.50 7.30 4 -4 0 30.10 7.70 -4 -4 0 24.90 7.80 4 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3.20 6.10 -2 0 51 8.80 4.90 -2 0 51 1.60 4.10 -1 0 51 4.50 7.00 -1 0 51 -2.50 5.20 -1 0 51 5.10 3.80 0 0 51 0.60 3.80 0 0 51 -2.50 4.90 0 0 51 1.20 6.70 1 0 51 10.40 5.40 1 0 51 1.00 6.50 2 0 51 6.70 4.70 2 0 51 4.60 3.80 2 0 51 -3.00 7.10 3 0 51 -4.00 4.30 4 -1 -51 1.70 2.60 -4 -1 51 0.60 2.80 -4 1 51 -1.20 3.80 -4 1 51 0.10 3.80 4 1 -51 4.40 4.90 -3 -1 51 7.60 3.70 3 -1 -51 5.10 3.70 -3 -1 51 7.90 4.40 -3 1 51 6.30 5.50 -3 1 51 13.50 4.50 -2 -1 51 2.80 3.90 -2 -1 51 -2.10 4.50 -2 -1 51 3.80 4.20 2 -1 -51 1.30 4.90 -2 1 51 -3.30 5.70 -2 1 51 3.30 3.90 -1 -1 51 10.00 4.90 -1 -1 51 18.10 6.40 -1 -1 51 16.30 6.20 -1 1 51 23.00 8.20 -1 1 51 21.40 7.10 -1 1 51 8.80 5.60 0 -1 51 6.60 6.90 0 -1 51 41.10 8.40 0 -1 -51 32.90 7.90 0 -1 51 25.30 6.40 0 1 51 12.40 6.50 0 1 51 41.10 10.40 1 -1 51 6.20 4.90 -1 -1 -51 0.40 4.00 1 1 51 1.30 4.00 1 1 51 -3.30 7.60 2 -1 51 1.80 5.20 -2 -1 -51 3.10 3.50 2 -1 51 2.40 5.50 -2 1 -51 7.50 5.50 2 1 51 8.40 7.90 -2 1 -51 3.60 2.10 3 -1 51 25.50 6.50 -3 1 -51 25.90 6.20 3 1 51 8.80 5.80 -3 -2 51 5.80 3.40 -3 -2 51 1.80 2.90 3 -2 -51 5.40 3.60 -3 2 51 5.00 3.10 -3 2 51 1.70 5.60 3 2 -51 13.50 4.70 2 -2 -51 6.30 4.30 -2 -2 51 2.20 3.50 -2 -2 51 7.10 4.10 -2 2 51 11.40 4.50 -2 2 51 3.70 3.90 -2 2 51 5.40 4.50 -1 -2 51 15.20 4.80 -1 -2 51 20.30 5.00 1 -2 -51 4.70 5.00 -1 -2 51 13.90 6.30 -1 2 51 10.80 5.80 -1 2 51 10.80 6.10 -1 2 51 10.40 4.40 0 -2 51 -2.10 3.90 0 -2 51 3.50 3.60 0 -2 51 3.30 4.90 0 -2 -51 -2.90 5.00 0 2 51 -3.70 5.40 0 2 51 0.70 3.00 0 2 51 -1.50 5.10 1 -2 51 16.60 4.50 -1 -2 -51 8.00 4.70 1 -2 51 7.20 5.50 1 2 51 15.30 6.40 1 2 51 -3.00 5.40 -2 -2 -51 1.60 3.30 2 -2 51 0.60 4.40 2 2 51 -0.40 6.30 -2 2 -51 2.20 4.90 2 2 51 -0.10 3.70 4 0 -52 23.20 8.40 -4 0 52 42.10 7.60 -3 0 52 2.30 5.20 -3 0 52 -3.50 3.20 -3 0 52 -5.00 3.10 -2 0 52 -3.60 5.10 -2 0 52 1.30 4.40 -2 0 52 1.50 3.30 -1 0 52 -2.40 5.80 -1 0 52 -3.10 3.20 -1 0 52 -3.90 4.90 0 0 52 -4.00 7.00 0 0 52 -2.60 4.80 1 0 52 -3.00 6.70 1 0 52 1.60 4.20 2 0 52 34.20 9.50 2 0 52 10.00 5.10 3 -1 -52 1.30 3.70 -3 -1 52 2.40 2.80 -3 -1 52 2.30 3.60 -3 1 52 5.50 3.60 -3 1 52 2.90 4.70 -2 -1 52 6.40 3.70 -2 -1 52 1.40 4.10 -2 -1 52 -0.10 3.90 2 -1 -52 2.20 4.40 -2 1 52 -10.90 5.10 -2 1 52 -5.30 3.80 -1 -1 52 6.60 4.10 1 -1 -52 -1.10 4.40 -1 -1 52 10.60 6.00 -1 -1 52 -1.80 4.70 -1 1 52 5.30 4.50 -1 1 52 12.10 7.00 -1 1 52 13.50 6.60 0 -1 -52 8.80 5.10 0 -1 52 12.20 5.40 0 -1 52 14.00 6.20 0 -1 52 8.70 5.60 0 1 52 8.20 4.90 0 1 52 29.30 8.40 -1 -1 -52 0.40 5.20 1 -1 52 3.70 4.20 1 -1 52 -4.30 5.90 1 1 52 5.20 3.70 1 1 52 -0.10 6.50 2 -1 52 14.60 4.70 2 -1 52 27.40 7.10 -2 -1 -52 4.90 4.10 3 -1 52 5.20 3.00 3 1 52 -4.80 5.10 -2 -2 52 2.10 3.50 2 -2 -52 3.00 3.60 -2 -2 52 -0.40 3.20 -2 2 52 -3.70 3.90 -2 2 52 4.00 3.30 -1 -2 52 87.39 16.20 -1 -2 52 104.59 16.30 -1 -2 52 56.29 16.10 1 -2 -52 79.59 16.20 -1 2 52 80.49 16.60 -1 2 52 64.39 15.80 -1 2 52 98.59 16.80 0 -2 -52 0.00 4.00 0 -2 52 4.00 4.60 0 -2 52 1.50 3.70 0 -2 52 -0.20 4.60 0 2 52 -5.20 4.40 0 2 52 -0.90 2.90 0 2 52 6.20 5.40 1 -2 52 23.00 4.90 -1 -2 -52 10.80 5.20 1 -2 52 9.60 5.90 1 -2 52 44.60 6.80 1 2 52 15.50 6.40 1 2 52 6.20 7.00 2 -2 52 13.80 5.60 -2 -2 -52 5.60 3.90 2 -2 52 8.40 3.60 2 2 52 12.70 5.20 -3 0 53 9.40 4.10 -3 0 53 15.20 4.20 -3 0 53 12.30 5.50 -2 0 53 -4.00 3.90 -2 0 53 -2.20 3.40 -2 0 53 2.40 5.20 -1 0 53 3.70 5.90 -1 0 53 16.50 5.60 0 0 53 -2.90 3.30 0 0 53 8.70 6.90 0 0 53 -0.70 4.10 1 0 53 2.30 6.10 1 0 53 10.20 5.20 1 0 53 2.20 3.50 2 0 53 -2.50 4.30 2 0 53 1.60 4.00 -3 -1 53 16.20 4.70 3 -1 -53 25.30 5.30 -3 -1 53 12.40 5.10 -3 1 53 35.90 6.80 -3 1 53 22.10 5.40 -2 -1 53 -0.50 3.10 2 -1 -53 2.20 4.40 -2 -1 53 -3.00 3.80 -2 -1 53 0.80 3.60 -2 1 53 -1.70 5.10 -2 1 53 0.80 3.70 1 -1 -53 8.20 4.10 -1 -1 53 10.30 4.30 -1 -1 53 -1.70 4.10 -1 -1 53 4.80 3.70 -1 1 53 1.20 5.80 -1 1 53 3.20 4.30 -1 1 53 1.30 5.70 0 -1 53 6.10 4.70 0 -1 -53 14.40 4.90 0 -1 53 11.70 5.30 0 1 53 11.30 6.90 0 1 53 5.10 4.40 1 -1 53 5.10 5.10 1 -1 53 -4.40 4.50 -2 -1 -53 4.20 3.50 2 -1 53 2.90 3.20 2 -1 53 -1.10 3.20 2 1 53 5.50 5.10 -2 -2 53 1.70 3.10 2 -2 -53 2.30 3.20 -2 -2 53 0.00 2.70 2 2 -53 1.70 3.30 -2 2 53 -5.30 3.30 -2 2 53 3.30 3.20 1 -2 -53 39.60 10.40 -1 -2 53 52.69 10.60 -1 2 53 49.20 10.50 -1 2 53 59.49 11.30 -1 2 53 54.99 11.20 0 -2 53 1.30 2.90 0 -2 -53 -2.30 3.50 0 -2 53 8.20 3.50 0 -2 53 6.30 4.60 0 2 53 0.50 4.30 0 2 53 3.40 4.30 1 -2 53 4.10 3.50 1 -2 53 1.10 3.10 -1 -2 -53 2.70 3.00 1 2 53 10.00 4.80 1 2 53 4.80 5.30 -3 0 54 2.80 3.00 -3 0 54 -3.90 3.90 -3 0 54 8.30 3.70 -2 0 54 22.60 6.60 -2 0 54 36.80 6.80 -2 0 54 19.10 7.30 -1 0 54 5.00 5.20 -1 0 54 -4.10 4.00 0 0 54 0.00 4.20 0 0 54 -3.50 5.60 1 0 54 -2.60 6.10 1 0 54 -3.00 4.00 2 0 54 2.30 5.40 2 0 54 5.40 3.50 -3 -1 54 -0.20 3.60 -3 1 54 5.30 3.40 -3 1 54 7.10 4.00 -2 -1 54 8.20 3.50 -2 -1 54 10.20 4.10 -2 -1 54 11.40 4.00 2 -1 -54 4.70 3.70 -2 1 54 9.80 4.10 -2 1 54 10.10 5.30 -1 -1 54 3.10 3.30 1 -1 -54 6.10 3.70 -1 -1 54 7.90 4.60 -1 -1 54 7.00 3.60 -1 1 54 -0.10 3.90 -1 1 54 5.10 5.70 -1 1 54 9.10 4.70 0 -1 54 5.20 3.80 0 -1 54 2.80 4.80 0 -1 -54 0.10 3.50 0 1 54 -1.20 6.50 0 1 54 -0.10 3.80 -1 -1 -54 -2.50 3.20 1 -1 54 -1.40 3.20 1 -1 54 3.90 3.70 1 1 54 -0.20 2.80 1 1 54 3.60 5.10 2 -1 54 2.70 5.10 2 1 54 3.60 5.90 1 -2 -54 31.20 8.30 -1 -2 54 22.20 7.80 -1 -2 54 51.19 8.40 -1 2 54 48.40 8.90 -1 2 54 41.50 8.70 0 -2 54 2.90 3.60 0 -2 -54 2.20 3.20 0 2 54 6.50 4.70 0 2 54 0.80 4.90 -3 0 55 1.30 3.90 -2 0 55 -1.90 3.50 -2 0 55 1.20 4.10 -1 0 55 21.40 8.50 -1 0 55 50.29 8.60 0 0 55 4.70 5.50 0 0 55 -6.30 3.80 1 0 55 19.90 5.10 1 0 55 10.00 5.30 -2 -1 55 1.10 2.90 2 -1 -55 1.20 3.30 -2 -1 55 4.20 3.30 -2 -1 55 7.70 2.70 -2 1 55 0.00 3.00 -2 1 55 0.80 4.00 -1 -1 55 3.70 3.40 -1 -1 55 6.20 3.20 -1 -1 55 -5.20 3.80 1 -1 -55 2.30 3.20 -1 1 55 5.80 3.60 -1 1 55 2.10 4.30 -1 1 55 10.20 4.10 0 -1 -55 4.80 4.50 0 -1 55 8.30 3.80 0 -1 55 5.60 4.50 0 1 55 9.60 6.10 0 1 55 4.70 4.90 0 1 55 2.90 3.70 1 -1 55 5.50 4.60 1 -1 55 1.40 4.80 1 1 55 4.20 5.40 -2 0 56 75.99 15.40 -1 0 56 -1.50 4.50 -1 0 56 -2.70 3.40 0 0 56 4.40 5.60 0 0 56 8.40 4.20 1 0 56 -0.40 4.50 1 0 56 5.60 3.30 -2 1 56 4.20 2.80 -2 1 56 -2.00 3.30 1 -1 -56 2.40 3.50 -1 -1 56 2.40 3.40 -1 -1 56 0.30 2.70 -1 1 56 0.80 4.20 -1 1 56 3.90 3.10 0 -1 56 28.10 7.00 0 -1 -56 16.70 6.90 0 -1 56 30.10 6.90 0 1 56 30.40 7.10 0 1 56 46.90 8.40 0 1 56 51.99 9.00 1 -1 56 0.20 3.10 1 -1 56 -3.50 2.70 1 1 56 2.00 3.70 1 1 56 -0.30 6.00 -1 0 57 80.79 17.10 0 0 57 -3.10 2.80 0 0 57 -3.20 4.00 -1 1 57 65.89 13.60 -1 1 57 59.19 13.30 0 -1 57 7.70 3.80 0 1 57 3.00 3.70 ; _shelx_hkl_checksum 26186 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 _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group S1 S 0.1020(4) 0.2064(6) 0.56615(5) 0.0408(5) Uani 0.69 1 d . . P A 1 O1 O 0.141(2) 0.152(3) 0.5640(3) 0.046(6) Uiso 0.31 1 d . . P A 2 S2 S 0.7475(4) 0.6629(5) 0.55708(5) 0.0438(6) Uani 0.81 1 d . . P B 1 O2 O 0.721(4) 0.616(6) 0.5523(5) 0.035(8) Uiso 0.19 1 d . . P B 2 N1 N 0.4280(4) 0.4019(6) 0.55842(6) 0.0321(7) Uani 1 1 d . . . . . C1 C 0.3789(5) -0.2724(7) 0.47924(7) 0.0293(8) Uani 1 1 d . . . . . C2 C 0.2199(5) -0.2978(8) 0.49339(7) 0.0360(9) Uani 1 1 d . . . . . H2A H 0.1283 -0.4260 0.4873 0.043 Uiso 1 1 calc R U . . . C3 C 0.1907(5) -0.1393(8) 0.51643(7) 0.0342(9) Uani 1 1 d . . . . . H3A H 0.0802 -0.1616 0.5258 0.041 Uiso 1 1 calc R U . . . C4 C 0.3205(5) 0.0495(7) 0.52573(7) 0.0297(8) Uani 1 1 d . . . . . C5 C 0.4865(5) 0.0831(7) 0.51164(7) 0.0284(8) Uani 1 1 d . . . . . C6 C 0.2898(5) 0.2179(8) 0.54990(7) 0.0318(9) Uani 1 1 d . . . . . C7 C 0.5937(5) 0.4416(8) 0.54512(7) 0.0317(8) Uani 1 1 d . . . . . C8 C 0.4002(6) 0.5633(8) 0.58352(7) 0.0400(10) Uani 1 1 d . . . . . H8A H 0.2668 0.6031 0.5848 0.048 Uiso 1 1 calc R U . . . H8B H 0.4668 0.7388 0.5825 0.048 Uiso 1 1 calc R U . . . C9 C 0.4713(5) 0.4084(8) 0.60904(7) 0.0348(9) Uani 1 1 d . . . . . H9A H 0.4195 0.2217 0.6085 0.042 Uiso 1 1 calc R U . . . H9B H 0.6078 0.3938 0.6092 0.042 Uiso 1 1 calc R U . . . C10 C 0.4170(5) 0.5511(8) 0.63506(7) 0.0321(9) Uani 1 1 d . . . . . H10A H 0.2804 0.5505 0.6356 0.039 Uiso 1 1 calc R U . . . H10B H 0.4581 0.7433 0.6345 0.039 Uiso 1 1 calc R U . . . C11 C 0.5003(5) 0.4178(7) 0.66113(7) 0.0302(8) Uani 1 1 d . . . . . H11A H 0.4672 0.2221 0.6609 0.036 Uiso 1 1 calc R U . . . H11B H 0.6369 0.4308 0.6612 0.036 Uiso 1 1 calc R U . . . C12 C 0.4356(5) 0.5459(7) 0.68723(7) 0.0289(8) Uani 1 1 d . . . . . H12A H 0.2995 0.5268 0.6875 0.035 Uiso 1 1 calc R U . . . H12B H 0.4647 0.7430 0.6871 0.035 Uiso 1 1 calc R U . . . C13 C 0.5241(5) 0.4195(8) 0.71331(7) 0.0306(8) Uani 1 1 d . . . . . H13A H 0.4976 0.2216 0.7132 0.037 Uiso 1 1 calc R U . . . H13B H 0.6600 0.4424 0.7133 0.037 Uiso 1 1 calc R U . . . C14 C 0.4564(5) 0.5427(8) 0.73948(7) 0.0287(8) Uani 1 1 d . . . . . H14A H 0.3206 0.5183 0.7396 0.034 Uiso 1 1 calc R U . . . H14B H 0.4818 0.7409 0.7395 0.034 Uiso 1 1 calc R U . . . C15 C 0.5456(5) 0.4190(7) 0.76549(7) 0.0280(8) Uani 1 1 d . . . . . H15A H 0.6813 0.4447 0.7654 0.034 Uiso 1 1 calc R U . . . H15B H 0.5211 0.2206 0.7654 0.034 Uiso 1 1 calc R U . . . C16 C 0.4778(5) 0.5391(8) 0.79182(7) 0.0294(8) Uani 1 1 d . . . . . H16A H 0.5020 0.7376 0.7919 0.035 Uiso 1 1 calc R U . . . H16B H 0.3422 0.5130 0.7919 0.035 Uiso 1 1 calc R U . . . C17 C 0.5670(5) 0.4165(8) 0.81779(7) 0.0303(8) Uani 1 1 d . . . . . H17A H 0.7025 0.4447 0.8178 0.036 Uiso 1 1 calc R U . . . H17B H 0.5442 0.2177 0.8176 0.036 Uiso 1 1 calc R U . . . C18 C 0.4975(5) 0.5344(8) 0.84409(7) 0.0335(9) Uani 1 1 d . . . . . H18A H 0.3621 0.5058 0.8442 0.040 Uiso 1 1 calc R U . . . H18B H 0.5204 0.7332 0.8444 0.040 Uiso 1 1 calc R U . . . C19 C 0.5887(6) 0.4092(9) 0.86992(8) 0.0462(11) Uani 1 1 d . . . . . H19A H 0.5299 0.4809 0.8860 0.069 Uiso 1 1 calc R U . . . H19B H 0.7207 0.4551 0.8711 0.069 Uiso 1 1 calc R U . . . H19C H 0.5741 0.2108 0.8693 0.069 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 S1 0.0384(11) 0.0491(13) 0.0353(10) -0.0042(8) 0.0067(8) 0.0007(10) S2 0.0543(12) 0.0377(11) 0.0391(10) -0.0097(8) 0.0005(8) -0.0085(8) N1 0.0419(18) 0.0290(19) 0.0252(16) 0.0000(13) -0.0012(13) 0.0079(14) C1 0.0361(19) 0.023(2) 0.0283(19) -0.0003(15) -0.0006(15) 0.0039(15) C2 0.036(2) 0.039(2) 0.033(2) 0.0025(17) 0.0009(16) -0.0047(17) C3 0.0314(19) 0.040(2) 0.031(2) 0.0001(17) 0.0028(16) 0.0021(17) C4 0.035(2) 0.031(2) 0.0227(18) 0.0023(15) -0.0028(15) 0.0020(16) C5 0.0286(18) 0.029(2) 0.0271(18) 0.0024(15) -0.0017(14) 0.0046(15) C6 0.0287(19) 0.038(2) 0.0286(19) 0.0015(16) 0.0024(15) 0.0071(16) C7 0.039(2) 0.026(2) 0.0297(19) 0.0007(15) -0.0030(16) 0.0018(16) C8 0.056(3) 0.034(2) 0.030(2) -0.0050(17) -0.0010(18) 0.0150(19) C9 0.050(2) 0.031(2) 0.0228(19) -0.0042(15) -0.0029(16) 0.0062(17) C10 0.037(2) 0.026(2) 0.033(2) -0.0026(16) 0.0012(16) 0.0042(16) C11 0.0340(19) 0.028(2) 0.0288(19) -0.0026(15) 0.0027(15) 0.0025(15) C12 0.0307(19) 0.027(2) 0.0291(19) 0.0009(15) 0.0033(15) 0.0018(15) C13 0.0325(19) 0.029(2) 0.031(2) -0.0005(15) 0.0023(15) 0.0001(15) C14 0.0289(19) 0.029(2) 0.0280(19) 0.0026(15) 0.0010(15) 0.0016(15) C15 0.0272(18) 0.028(2) 0.0285(19) 0.0014(15) 0.0007(14) 0.0003(14) C16 0.0313(19) 0.028(2) 0.0287(19) 0.0021(15) 0.0028(15) -0.0005(15) C17 0.0295(19) 0.030(2) 0.032(2) -0.0001(15) 0.0027(15) 0.0011(15) C18 0.036(2) 0.036(2) 0.0291(19) -0.0003(16) 0.0050(16) -0.0009(17) C19 0.051(3) 0.057(3) 0.030(2) 0.0027(19) 0.0005(18) 0.002(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 C6 N1 C7 124.5(3) . . C6 N1 C8 117.7(3) . . C7 N1 C8 117.7(3) . . C2 C1 C5 119.0(3) . 3_656 C2 C1 C7 120.4(3) . 3_656 C5 C1 C7 120.6(3) 3_656 3_656 C1 C2 C3 121.4(4) . . C1 C2 H2A 119.3 . . C3 C2 H2A 119.3 . . C4 C3 C2 120.7(3) . . C4 C3 H3A 119.6 . . C2 C3 H3A 119.6 . . C3 C4 C5 119.7(3) . . C3 C4 C6 120.9(3) . . C5 C4 C6 119.5(3) . . C1 C5 C5 120.8(4) 3_656 3_656 C1 C5 C4 120.8(3) 3_656 . C5 C5 C4 118.4(4) 3_656 . O1 C6 N1 125.6(8) . . O1 C6 C4 115.9(8) . . N1 C6 C4 117.8(3) . . N1 C6 S1 119.1(3) . . C4 C6 S1 123.1(3) . . O2 C7 N1 125.3(12) . . O2 C7 C1 117.9(12) . 3_656 N1 C7 C1 116.8(3) . 3_656 N1 C7 S2 120.4(3) . . C1 C7 S2 122.8(3) 3_656 . N1 C8 C9 110.8(3) . . N1 C8 H8A 109.5 . . C9 C8 H8A 109.5 . . N1 C8 H8B 109.5 . . C9 C8 H8B 109.5 . . H8A C8 H8B 108.1 . . C10 C9 C8 111.2(3) . . C10 C9 H9A 109.4 . . C8 C9 H9A 109.4 . . C10 C9 H9B 109.4 . . C8 C9 H9B 109.4 . . H9A C9 H9B 108.0 . . C9 C10 C11 113.0(3) . . C9 C10 H10A 109.0 . . C11 C10 H10A 109.0 . . C9 C10 H10B 109.0 . . C11 C10 H10B 109.0 . . H10A C10 H10B 107.8 . . C12 C11 C10 113.4(3) . . C12 C11 H11A 108.9 . . C10 C11 H11A 108.9 . . C12 C11 H11B 108.9 . . C10 C11 H11B 108.9 . . H11A C11 H11B 107.7 . . C11 C12 C13 113.4(3) . . C11 C12 H12A 108.9 . . C13 C12 H12A 108.9 . . C11 C12 H12B 108.9 . . C13 C12 H12B 108.9 . . H12A C12 H12B 107.7 . . C14 C13 C12 113.6(3) . . C14 C13 H13A 108.8 . . C12 C13 H13A 108.8 . . C14 C13 H13B 108.8 . . C12 C13 H13B 108.8 . . H13A C13 H13B 107.7 . . C13 C14 C15 113.7(3) . . C13 C14 H14A 108.8 . . C15 C14 H14A 108.8 . . C13 C14 H14B 108.8 . . C15 C14 H14B 108.8 . . H14A C14 H14B 107.7 . . C14 C15 C16 114.2(3) . . C14 C15 H15A 108.7 . . C16 C15 H15A 108.7 . . C14 C15 H15B 108.7 . . C16 C15 H15B 108.7 . . H15A C15 H15B 107.6 . . C17 C16 C15 114.3(3) . . C17 C16 H16A 108.7 . . C15 C16 H16A 108.7 . . C17 C16 H16B 108.7 . . C15 C16 H16B 108.7 . . H16A C16 H16B 107.6 . . C16 C17 C18 114.3(3) . . C16 C17 H17A 108.7 . . C18 C17 H17A 108.7 . . C16 C17 H17B 108.7 . . C18 C17 H17B 108.7 . . H17A C17 H17B 107.6 . . C17 C18 C19 113.5(3) . . C17 C18 H18A 108.9 . . C19 C18 H18A 108.9 . . C17 C18 H18B 108.9 . . C19 C18 H18B 108.9 . . H18A C18 H18B 107.7 . . C18 C19 H19A 109.5 . . C18 C19 H19B 109.5 . . H19A C19 H19B 109.5 . . C18 C19 H19C 109.5 . . H19A C19 H19C 109.5 . . H19B C19 H19C 109.5 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 S1 C6 1.611(4) . O1 C6 1.348(16) . S2 C7 1.640(4) . O2 C7 1.29(2) . N1 C6 1.394(5) . N1 C7 1.408(5) . N1 C8 1.483(4) . C1 C2 1.381(5) . C1 C5 1.401(5) 3_656 C1 C7 1.473(5) 3_656 C2 C3 1.394(5) . C2 H2A 0.9500 . C3 C4 1.378(5) . C3 H3A 0.9500 . C4 C5 1.427(5) . C4 C6 1.468(5) . C5 C1 1.401(5) 3_656 C5 C5 1.422(7) 3_656 C7 C1 1.474(5) 3_656 C8 C9 1.525(5) . C8 H8A 0.9900 . C8 H8B 0.9900 . C9 C10 1.522(5) . C9 H9A 0.9900 . C9 H9B 0.9900 . C10 C11 1.526(5) . C10 H10A 0.9900 . C10 H10B 0.9900 . C11 C12 1.519(4) . C11 H11A 0.9900 . C11 H11B 0.9900 . C12 C13 1.526(5) . C12 H12A 0.9900 . C12 H12B 0.9900 . C13 C14 1.520(5) . C13 H13A 0.9900 . C13 H13B 0.9900 . C14 C15 1.520(5) . C14 H14A 0.9900 . C14 H14B 0.9900 . C15 C16 1.521(5) . C15 H15A 0.9900 . C15 H15B 0.9900 . C16 C17 1.516(5) . C16 H16A 0.9900 . C16 H16B 0.9900 . C17 C18 1.520(5) . C17 H17A 0.9900 . C17 H17B 0.9900 . C18 C19 1.521(5) . C18 H18A 0.9900 . C18 H18B 0.9900 . C19 H19A 0.9800 . C19 H19B 0.9800 . C19 H19C 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 C5 C1 C2 C3 0.0(6) 3_656 . . . C7 C1 C2 C3 -179.8(3) 3_656 . . . C1 C2 C3 C4 0.3(6) . . . . C2 C3 C4 C5 0.0(6) . . . . C2 C3 C4 C6 179.6(3) . . . . C3 C4 C5 C1 -179.6(3) . . . 3_656 C6 C4 C5 C1 0.7(5) . . . 3_656 C3 C4 C5 C5 -0.6(6) . . . 3_656 C6 C4 C5 C5 179.8(4) . . . 3_656 C7 N1 C6 O1 171.4(9) . . . . C8 N1 C6 O1 -7.3(10) . . . . C7 N1 C6 C4 1.3(5) . . . . C8 N1 C6 C4 -177.4(3) . . . . C7 N1 C6 S1 -176.6(3) . . . . C8 N1 C6 S1 4.7(5) . . . . C3 C4 C6 O1 8.0(9) . . . . C5 C4 C6 O1 -172.3(8) . . . . C3 C4 C6 N1 179.1(3) . . . . C5 C4 C6 N1 -1.2(5) . . . . C3 C4 C6 S1 -3.1(5) . . . . C5 C4 C6 S1 176.5(3) . . . . C6 N1 C7 O2 178.1(17) . . . . C8 N1 C7 O2 -3.1(17) . . . . C6 N1 C7 C1 -0.8(5) . . . 3_656 C8 N1 C7 C1 178.0(3) . . . 3_656 C6 N1 C7 S2 -179.6(3) . . . . C8 N1 C7 S2 -0.9(5) . . . . C6 N1 C8 C9 87.2(4) . . . . C7 N1 C8 C9 -91.7(4) . . . . N1 C8 C9 C10 -171.2(3) . . . . C8 C9 C10 C11 -174.6(3) . . . . C9 C10 C11 C12 -175.7(3) . . . . C10 C11 C12 C13 -177.9(3) . . . . C11 C12 C13 C14 -178.7(3) . . . . C12 C13 C14 C15 -179.5(3) . . . . C13 C14 C15 C16 -179.5(3) . . . . C14 C15 C16 C17 -179.8(3) . . . . C15 C16 C17 C18 -179.3(3) . . . . C16 C17 C18 C19 -179.9(3) . . . .