#------------------------------------------------------------------------------ #$Date: 2025-08-19 11:01:59 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301802 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/53/2105305.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2105305 loop_ _publ_author_name 'St\"oger, Berthold' 'Kautny, Paul' 'Lumpi, Daniel' 'Zobetz, Erich' 'Fr\"ohlich, Johannes' _publ_section_title ; Solvatomorphism of 9,9'-[1,3,4-thiadiazole-2,5-diylbis(2,3-thiophendiyl-4,1-phenylene)]bis[9H-carbazole]: isostructurality, modularity and order--disorder theory ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 667 _journal_page_last 676 _journal_paper_doi 10.1107/S0108768112039651 _journal_volume 68 _journal_year 2012 _chemical_formula_sum 'C53 H36 N4 S3' _chemical_formula_weight 825.1 _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 100.671(7) _cell_angle_beta 100.792(7) _cell_angle_gamma 103.193(7) _cell_formula_units_Z 2 _cell_length_a 8.9068(17) _cell_length_b 11.651(2) _cell_length_c 21.201(4) _cell_measurement_reflns_used 5142 _cell_measurement_temperature 100 _cell_measurement_theta_max 30.0 _cell_measurement_theta_min 2.4 _cell_volume 2043.5(7) _diffrn_ambient_temperature 100 _diffrn_measured_fraction_theta_full 0.98 _diffrn_measured_fraction_theta_max 0.96 _diffrn_measurement_device 'four-cycle diffractometer' _diffrn_measurement_device_type 'Bruker KAPPA APEX II CCD' _diffrn_measurement_method '\w and \p scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0496 _diffrn_reflns_av_sigmaI/netI 0.0733 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 28130 _diffrn_reflns_theta_full 26.43 _diffrn_reflns_theta_max 30.61 _diffrn_reflns_theta_min 1.01 _exptl_absorpt_coefficient_mu 0.226 _exptl_absorpt_correction_T_max 0.92 _exptl_absorpt_correction_T_min 0.89 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour 'clear yellow' _exptl_crystal_density_diffrn 1.3405 _exptl_crystal_description block _exptl_crystal_F_000 860 _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.45 _exptl_crystal_size_min 0.35 _refine_diff_density_max 0.42 _refine_diff_density_min -0.34 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.29 _refine_ls_hydrogen_treatment constr _refine_ls_number_constraints 144 _refine_ls_number_parameters 541 _refine_ls_number_reflns 12115 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0951 _refine_ls_R_factor_gt 0.0449 _refine_ls_shift/su_max 0.0446 _refine_ls_shift/su_mean 0.0025 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0.000727 0.000749 C13 0.000000 0.000201 0.000154 0.000090 0.000952 0.000884 0.000994 0.000713 0.000727 0.000757 C14 0.000000 0.000199 0.000145 0.000088 0.000870 0.000783 0.000983 0.000637 0.000685 0.000706 C15 0.000000 0.000199 0.000146 0.000086 0.000882 0.000823 0.000995 0.000660 0.000695 0.000729 C16 0.000000 0.000192 0.000146 0.000087 0.000893 0.000798 0.000963 0.000660 0.000692 0.000712 C17 0.000000 0.000200 0.000141 0.000085 0.000892 0.000757 0.000950 0.000637 0.000688 0.000684 C18 0.000000 0.000202 0.000151 0.000089 0.000946 0.000889 0.000979 0.000713 0.000726 0.000747 C19 0.000000 0.000203 0.000147 0.000087 0.000875 0.000833 0.001018 0.000662 0.000707 0.000741 C20 0.000000 0.000197 0.000141 0.000084 0.000889 0.000751 0.000940 0.000634 0.000682 0.000674 C21 0.000000 0.000197 0.000147 0.000087 0.000912 0.000840 0.000962 0.000679 0.000706 0.000716 C22 0.000000 0.000203 0.000144 0.000086 0.000898 0.000820 0.000992 0.000660 0.000706 0.000719 C23 0.000000 0.000200 0.000156 0.000086 0.000881 0.000881 0.000953 0.000681 0.000684 0.000740 C24 0.000000 0.000211 0.000166 0.000090 0.000980 0.000958 0.001033 0.000753 0.000748 0.000794 C25 0.000000 0.000222 0.000178 0.000096 0.001067 0.001104 0.001142 0.000853 0.000828 0.000904 C26 0.000000 0.000231 0.000181 0.000095 0.001007 0.001199 0.001104 0.000857 0.000790 0.000917 C27 0.000000 0.000216 0.000175 0.000091 0.001000 0.001053 0.001015 0.000793 0.000752 0.000823 C28 0.000000 0.000204 0.000152 0.000086 0.000930 0.000859 0.000954 0.000693 0.000704 0.000731 C29 0.000000 0.000200 0.000151 0.000085 0.000907 0.000841 0.000944 0.000673 0.000690 0.000720 C30 0.000000 0.000221 0.000155 0.000088 0.001028 0.000868 0.000984 0.000731 0.000749 0.000740 C31 0.000000 0.000223 0.000161 0.000090 0.001153 0.000888 0.001033 0.000789 0.000813 0.000776 C32 0.000000 0.000226 0.000158 0.000091 0.001081 0.000921 0.001067 0.000779 0.000808 0.000795 C33 0.000000 0.000214 0.000155 0.000088 0.000974 0.000879 0.001010 0.000724 0.000743 0.000757 C34 0.000000 0.000204 0.000146 0.000084 0.000930 0.000804 0.000926 0.000667 0.000691 0.000695 C35 0.000000 0.000201 0.000146 0.000083 0.000911 0.000812 0.000907 0.000667 0.000683 0.000696 C36 0.000000 0.000220 0.000156 0.000089 0.001011 0.000883 0.001006 0.000741 0.000753 0.000760 C37 0.000000 0.000231 0.000161 0.000092 0.001126 0.000929 0.001081 0.000804 0.000827 0.000805 C38 0.000000 0.000229 0.000164 0.000092 0.001192 0.000913 0.001048 0.000811 0.000840 0.000782 C39 0.000000 0.000223 0.000156 0.000089 0.001033 0.000883 0.000993 0.000741 0.000754 0.000752 C40 0.000000 0.000204 0.000151 0.000084 0.000927 0.000843 0.000910 0.000682 0.000686 0.000708 C41 0.000000 0.000202 0.000149 0.000084 0.000912 0.000838 0.000928 0.000676 0.000689 0.000714 C42 0.000000 0.000211 0.000167 0.000090 0.000957 0.000975 0.000991 0.000752 0.000728 0.000793 C43 0.000000 0.000224 0.000169 0.000093 0.001008 0.001067 0.001086 0.000810 0.000789 0.000877 C44 0.000000 0.000212 0.000165 0.000090 0.001021 0.000968 0.001040 0.000785 0.000779 0.000827 C45 0.000000 0.000207 0.000153 0.000087 0.000954 0.000850 0.000966 0.000700 0.000723 0.000735 C46 0.000000 0.000194 0.000147 0.000085 0.000851 0.000810 0.000945 0.000646 0.000675 0.000710 C47 0.000000 0.000242 0.000202 0.000103 0.001162 0.001327 0.001207 0.000953 0.000883 0.001003 C48 0.000000 0.000250 0.000193 0.000100 0.001270 0.001252 0.001177 0.000976 0.000920 0.000977 C49 0.000000 0.000252 0.000185 0.000105 0.001319 0.001105 0.001321 0.000927 0.000995 0.000973 C50 0.000000 0.000249 0.000180 0.000104 0.001248 0.001101 0.001288 0.000897 0.000934 0.000958 C51 0.000000 0.000244 0.000179 0.000098 0.001264 0.001102 0.001167 0.000924 0.000916 0.000915 C52 0.000000 0.000243 0.000184 0.000100 0.001258 0.001098 0.001223 0.000915 0.000933 0.000930 C53 0.000000 0.000328 0.000276 0.000134 0.001889 0.002318 0.002008 0.001630 0.001518 0.001746 H5 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H6 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H9 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H10 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H12 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H13 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H15 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H16 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H18 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H19 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H21 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H22 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H24 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H25 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H26 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H27 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H30 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H31 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H32 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H33 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H36 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H37 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H38 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H39 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H42 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H43 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H44 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H45 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H48 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H49 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H50 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H51 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H52 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H531 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H532 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H533 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -------------------------- Saved points ---------------------------- 0 -------------------------- Fourier maxima -------------------------- 1 1 1 max1 1 1 1.000000 0.223884 0.835041 0.557201 000 0 0 0 0.26 0.13 max2 1 1 1.000000 0.271633 0.006928 0.493777 000 0 0 0 0.42 0.13 max3 1 1 1.000000 0.305769 0.913530 0.577315 000 0 0 0 0.23 0.13 max4 1 1 1.000000 0.172409 0.141337 0.788385 000 0 0 0 0.31 0.13 max5 1 1 1.000000 0.053182 0.059846 0.338732 000 0 0 0 0.28 0.12 max6 1 1 1.000000 0.285102 0.855293 0.539976 000 0 0 0 0.23 0.12 max7 1 1 1.000000 0.066565 0.103749 0.777567 000 0 0 0 0.27 0.12 max8 1 1 1.000000 0.044665 0.380580 0.634040 000 0 0 0 0.25 0.12 max9 1 1 1.000000 0.021671 0.055017 0.310998 000 0 0 0 0.20 0.12 max10 1 1 1.000000 0.178296 0.762899 0.512555 000 0 0 0 0.28 0.12 -------------------------- Fourier minima -------------------------- 1 1 1 min1 1 1 1.000000 0.315414 0.689913 0.765433 000 0 0 0 0.30 0.15 min2 1 1 1.000000 0.340087 0.497011 0.758112 000 0 0 0 0.26 0.15 min3 1 1 1.000000 0.252854 0.420467 0.893726 000 0 0 0 0.29 0.14 min4 1 1 1.000000 0.431877 0.780814 0.129421 000 0 0 0 0.29 0.14 min5 1 1 1.000000 0.345791 0.535412 0.740389 000 0 0 0 0.23 0.14 min6 1 1 1.000000 0.342344 0.471527 0.727795 000 0 0 0 0.31 0.13 min7 1 1 1.000000 0.488729 0.359333 0.182676 000 0 0 0 0.27 0.13 min8 1 1 1.000000 0.245392 0.670951 0.800105 000 0 0 0 0.22 0.13 min9 1 1 1.000000 0.411580 0.603779 0.918058 000 0 0 0 0.23 0.13 min10 1 1 1.000000 0.368353 0.544541 0.709783 000 0 0 0 0.23 0.13 ------------------------------------------------------------------------ Version Jana2006 title cell 8.9068 11.6509 21.2008 100.671 100.7923 103.1927 esdcell 0.0017 0.0024 0.0043 0.0073 0.0071 0.0065 spgroup P-1 2 1 lattice P symmetry x y z symmetry -x -y -z unitsnumb 2 chemform C53 H36 N4 S3 formtab -62 atom C atradius 0.77 color 128073041 atom H atradius 0.46 color 255204204 atom N atradius 0.74 color 176185230 atom S atradius 1.04 color 255250000 roundmethod 1 end ******************************************************************************* contour end contour dist angles 1 lsttype 1 dmin 0.5 plane N1 N2 C1 C2 S1 plane S2 C3 C4 C5 C6 plane S3 C7 C8 C9 C10 plane C11 C12 C13 C14 C15 C16 plane C17 C18 C19 C20 C21 C22 plane N3 C23 C24 C25 C26 C27 C28 C29 C30 C31 C32 C33 C34 plane N4 C35 C36 C37 C38 C39 C40 C41 C42 C43 C44 C45 C46 end dist fourier maptype 6 end fourier refine cycles 100 damp 0 marqlam 0 keep hydro triang C5 2 1 C6 C4 0.96 H5 keep ADP riding C5 1.2 H5 keep hydro triang C6 2 1 C5 S2 0.96 H6 keep ADP riding C6 1.2 H6 keep hydro triang C9 2 1 C10 C8 0.96 H9 keep ADP riding C9 1.2 H9 keep hydro triang C10 2 1 C9 S3 0.96 H10 keep ADP riding C10 1.2 H10 keep hydro triang C12 2 1 C13 C11 0.96 H12 keep ADP riding C12 1.2 H12 keep hydro triang C13 2 1 C14 C12 0.96 H13 keep ADP riding C13 1.2 H13 keep hydro triang C15 2 1 C14 C16 0.96 H15 keep ADP riding C15 1.2 H15 keep hydro triang C16 2 1 C15 C11 0.96 H16 keep ADP riding C16 1.2 H16 keep hydro triang C18 2 1 C17 C19 0.96 H18 keep ADP riding C18 1.2 H18 keep hydro triang C19 2 1 C20 C18 0.96 H19 keep ADP riding C19 1.2 H19 keep hydro triang C21 2 1 C20 C22 0.96 H21 keep ADP riding C21 1.2 H21 keep hydro triang C22 2 1 C17 C21 0.96 H22 keep ADP riding C22 1.2 H22 keep hydro triang C24 2 1 C23 C25 0.96 H24 keep ADP riding C24 1.2 H24 keep hydro triang C25 2 1 C26 C24 0.96 H25 keep ADP riding C25 1.2 H25 keep hydro triang C26 2 1 C25 C27 0.96 H26 keep ADP riding C26 1.2 H26 keep hydro triang C27 2 1 C28 C26 0.96 H27 keep ADP riding C27 1.2 H27 keep hydro triang C30 2 1 C29 C31 0.96 H30 keep ADP riding C30 1.2 H30 keep hydro triang C31 2 1 C30 C32 0.96 H31 keep ADP riding C31 1.2 H31 keep hydro triang C32 2 1 C33 C31 0.96 H32 keep ADP riding C32 1.2 H32 keep hydro triang C33 2 1 C32 C34 0.96 H33 keep ADP riding C33 1.2 H33 keep hydro triang C36 2 1 C37 C35 0.96 H36 keep ADP riding C36 1.2 H36 keep hydro triang C37 2 1 C36 C38 0.96 H37 keep ADP riding C37 1.2 H37 keep hydro triang C38 2 1 C39 C37 0.96 H38 keep ADP riding C38 1.2 H38 keep hydro triang C39 2 1 C38 C40 0.96 H39 keep ADP riding C39 1.2 H39 keep hydro triang C42 2 1 C43 C41 0.96 H42 keep ADP riding C42 1.2 H42 keep hydro triang C43 2 1 C42 C44 0.96 H43 keep ADP riding C43 1.2 H43 keep hydro triang C44 2 1 C45 C43 0.96 H44 keep ADP riding C44 1.2 H44 keep hydro triang C45 2 1 C44 C46 0.96 H45 keep ADP riding C45 1.2 H45 keep hydro triang C48 2 1 C49 C47 0.96 H48 keep ADP riding C48 1.2 H48 keep hydro triang C49 2 1 C48 C50 0.96 H49 keep ADP riding C49 1.2 H49 keep hydro triang C50 2 1 C49 C51 0.96 H50 keep ADP riding C50 1.2 H50 keep hydro triang C51 2 1 C52 C50 0.96 H51 keep ADP riding C51 1.2 H51 keep hydro triang C52 2 1 C51 C47 0.96 H52 keep ADP riding C52 1.2 H52 keep hydro tetrahed C53 1 3 C47 0.96 H531 H532 H533 keep ADP riding C53 1.2 H531 H532 H533 end refine ; _cod_data_source_file ry5046.cif _cod_data_source_block mono_toluene _cod_database_code 2105305 _cod_database_fobs_code 2105305 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_symmetry_multiplicity S S1 0.77645(5) 0.00813(4) 0.54840(2) 0.01751(15) Uani d 1 2 S S2 0.58879(6) -0.37096(4) 0.55227(2) 0.02219(16) Uani d 1 2 S S3 0.55725(5) 0.06512(4) 0.35736(2) 0.01940(16) Uani d 1 2 N N1 0.58958(18) -0.19204(13) 0.47543(7) 0.0208(5) Uani d 1 2 N N2 0.58057(17) -0.10808(13) 0.43854(7) 0.0205(5) Uani d 1 2 N N3 1.24811(17) 0.21968(12) 0.81032(7) 0.0182(5) Uani d 1 2 N N4 1.23461(16) 0.46026(12) 0.69456(7) 0.0163(5) Uani d 1 2 C C1 0.68631(19) -0.14601(14) 0.53381(9) 0.0156(6) Uani d 1 2 C C2 0.6701(2) 0.00074(15) 0.46954(8) 0.0158(6) Uani d 1 2 C C3 0.7029(2) -0.22229(14) 0.58025(9) 0.0164(6) Uani d 1 2 C C4 0.7839(2) -0.19817(14) 0.64522(9) 0.0164(6) Uani d 1 2 C C5 0.7494(2) -0.30252(15) 0.67190(10) 0.0212(7) Uani d 1 2 C C6 0.6484(2) -0.40160(16) 0.62715(10) 0.0242(7) Uani d 1 2 C C7 0.67545(19) 0.09982(15) 0.43681(8) 0.0153(6) Uani d 1 2 C C8 0.7676(2) 0.21820(15) 0.45503(8) 0.0158(6) Uani d 1 2 C C9 0.7423(2) 0.27924(16) 0.40341(9) 0.0220(7) Uani d 1 2 C C10 0.6328(2) 0.20811(16) 0.34846(9) 0.0229(7) Uani d 1 2 C C11 0.8981(2) -0.08350(14) 0.68500(9) 0.0157(6) Uani d 1 2 C C12 0.8762(2) -0.02819(15) 0.74565(9) 0.0191(6) Uani d 1 2 C C13 0.9902(2) 0.07283(15) 0.78699(9) 0.0199(6) Uani d 1 2 C C14 1.1264(2) 0.12075(15) 0.76713(9) 0.0168(6) Uani d 1 2 C C15 1.1481(2) 0.06882(15) 0.70612(9) 0.0172(6) Uani d 1 2 C C16 1.03545(19) -0.03328(15) 0.66579(9) 0.0164(6) Uani d 1 2 C C17 0.8859(2) 0.27890(14) 0.51878(9) 0.0158(6) Uani d 1 2 C C18 1.0445(2) 0.32104(15) 0.51784(9) 0.0194(6) Uani d 1 2 C C19 1.1597(2) 0.37990(15) 0.57564(9) 0.0183(6) Uani d 1 2 C C20 1.1157(2) 0.39803(14) 0.63571(8) 0.0154(6) Uani d 1 2 C C21 0.9580(2) 0.35732(15) 0.63734(9) 0.0179(6) Uani d 1 2 C C22 0.8428(2) 0.29883(14) 0.57900(9) 0.0176(6) Uani d 1 2 C C23 1.4061(2) 0.21879(16) 0.83210(9) 0.0178(6) Uani d 1 2 C C24 1.4772(2) 0.12590(17) 0.81634(9) 0.0221(7) Uani d 1 2 C C25 1.6353(2) 0.14679(18) 0.84711(10) 0.0270(7) Uani d 1 2 C C26 1.7220(2) 0.25646(18) 0.89133(10) 0.0279(7) Uani d 1 2 C C27 1.6504(2) 0.34804(18) 0.90722(9) 0.0243(7) Uani d 1 2 C C28 1.4896(2) 0.32895(15) 0.87773(9) 0.0184(6) Uani d 1 2 C C29 1.3772(2) 0.40007(15) 0.88474(9) 0.0174(6) Uani d 1 2 C C30 1.3884(2) 0.51433(16) 0.92294(9) 0.0216(6) Uani d 1 2 C C31 1.2529(2) 0.55472(16) 0.91847(9) 0.0237(7) Uani d 1 2 C C32 1.1080(2) 0.48341(16) 0.87719(9) 0.0232(7) Uani d 1 2 C C33 1.0940(2) 0.37044(16) 0.83848(9) 0.0203(6) Uani d 1 2 C C34 1.2299(2) 0.32919(15) 0.84317(8) 0.0168(6) Uani d 1 2 C C35 1.2409(2) 0.57166(15) 0.73505(8) 0.0164(6) Uani d 1 2 C C36 1.1259(2) 0.63469(16) 0.73453(9) 0.0206(7) Uani d 1 2 C C37 1.1654(2) 0.74670(16) 0.77859(9) 0.0241(7) Uani d 1 2 C C38 1.3157(2) 0.79489(16) 0.82234(9) 0.0252(7) Uani d 1 2 C C39 1.4295(2) 0.73163(16) 0.82228(9) 0.0218(7) Uani d 1 2 C C40 1.3934(2) 0.61985(15) 0.77821(8) 0.0174(6) Uani d 1 2 C C41 1.4833(2) 0.53348(15) 0.76303(8) 0.0171(6) Uani d 1 2 C C42 1.6391(2) 0.53119(17) 0.78842(9) 0.0217(7) Uani d 1 2 C C43 1.6901(2) 0.43357(17) 0.76092(9) 0.0243(7) Uani d 1 2 C C44 1.5882(2) 0.33869(17) 0.71006(9) 0.0218(7) Uani d 1 2 C C45 1.4338(2) 0.33937(15) 0.68432(9) 0.0187(6) Uani d 1 2 C C46 1.38388(19) 0.43789(15) 0.71135(9) 0.0158(6) Uani d 1 2 C C47 0.2343(2) 0.1460(2) 0.01670(10) 0.0350(8) Uani d 1 2 C C48 0.1860(3) 0.24619(19) 0.00275(10) 0.0359(8) Uani d 1 2 C C49 0.0761(3) 0.28750(19) 0.03170(11) 0.0349(8) Uani d 1 2 C C50 0.0100(2) 0.22926(18) 0.07506(10) 0.0330(8) Uani d 1 2 C C51 0.0549(2) 0.12882(18) 0.08912(10) 0.0314(8) Uani d 1 2 C C52 0.1655(2) 0.08784(18) 0.06041(10) 0.0316(8) Uani d 1 2 C C53 0.3556(3) 0.1015(3) -0.01419(13) 0.0664(14) Uani d 1 2 H H5 0.79327 -0.302566 0.716853 0.0255 Uiso d 1 2 H H6 0.614432 -0.479631 0.636538 0.029 Uiso d 1 2 H H9 0.797016 0.36223 0.407054 0.0264 Uiso d 1 2 H H10 0.601462 0.235088 0.309138 0.0275 Uiso d 1 2 H H12 0.781081 -0.060538 0.758882 0.0229 Uiso d 1 2 H H13 0.975041 0.109333 0.828957 0.0239 Uiso d 1 2 H H15 1.240917 0.103753 0.692063 0.0206 Uiso d 1 2 H H16 1.05174 -0.070101 0.624123 0.0197 Uiso d 1 2 H H18 1.074678 0.309159 0.476464 0.0233 Uiso d 1 2 H H19 1.268824 0.407962 0.574318 0.0219 Uiso d 1 2 H H21 0.928101 0.369448 0.67877 0.0214 Uiso d 1 2 H H22 0.73336 0.272158 0.580257 0.0211 Uiso d 1 2 H H24 1.418803 0.050566 0.78542 0.0265 Uiso d 1 2 H H25 1.687027 0.083942 0.837759 0.0324 Uiso d 1 2 H H26 1.832427 0.26862 0.910956 0.0334 Uiso d 1 2 H H27 1.709975 0.423322 0.937931 0.0292 Uiso d 1 2 H H30 1.487763 0.563819 0.951664 0.0259 Uiso d 1 2 H H31 1.258955 0.633302 0.944309 0.0284 Uiso d 1 2 H H32 1.015833 0.513397 0.875599 0.0278 Uiso d 1 2 H H33 0.994488 0.322131 0.809426 0.0243 Uiso d 1 2 H H36 1.022795 0.601748 0.704712 0.0247 Uiso d 1 2 H H37 1.088291 0.792348 0.779215 0.0289 Uiso d 1 2 H H38 1.339778 0.87255 0.85262 0.0303 Uiso d 1 2 H H39 1.532165 0.764749 0.85238 0.0261 Uiso d 1 2 H H42 1.709153 0.595594 0.824001 0.026 Uiso d 1 2 H H43 1.797274 0.43141 0.77721 0.0292 Uiso d 1 2 H H44 1.625892 0.271528 0.692545 0.0262 Uiso d 1 2 H H45 1.36389 0.274228 0.649106 0.0224 Uiso d 1 2 H H48 0.230306 0.287202 -0.027626 0.0431 Uiso d 1 2 H H49 0.045427 0.35713 0.021661 0.0419 Uiso d 1 2 H H50 -0.066503 0.258115 0.095291 0.0396 Uiso d 1 2 H H51 0.008847 0.087519 0.119002 0.0377 Uiso d 1 2 H H52 0.195737 0.018171 0.07064 0.0379 Uiso d 1 2 H H531 0.33868 0.107902 -0.059319 0.0797 Uiso d 1 2 H H532 0.460196 0.149839 0.009813 0.0797 Uiso d 1 2 H H533 0.345261 0.01819 -0.012781 0.0797 Uiso d 1 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 _atom_site_aniso_type_symbol S1 0.0176(2) 0.0127(2) 0.0177(2) 0.00035(16) -0.00043(17) 0.00184(17) S S2 0.0206(2) 0.0120(2) 0.0297(3) -0.00181(17) 0.00821(19) 0.00029(19) S S3 0.0161(2) 0.0238(2) 0.0161(2) 0.00580(18) 0.00098(17) 0.00204(18) S N1 0.0211(8) 0.0159(7) 0.0213(9) 0.0027(6) 0.0023(6) 0.0007(6) N N2 0.0199(8) 0.0176(7) 0.0195(9) 0.0022(6) 0.0004(6) 0.0013(6) N N3 0.0134(8) 0.0165(7) 0.0208(8) 0.0034(6) -0.0003(6) 0.0007(6) N N4 0.0137(8) 0.0153(7) 0.0169(8) 0.0031(6) 0.0011(6) 0.0000(6) N C1 0.0119(8) 0.0123(8) 0.0202(10) 0.0013(6) 0.0051(7) -0.0008(7) C C2 0.0113(8) 0.0197(8) 0.0154(9) 0.0053(7) 0.0031(7) 0.0006(7) C C3 0.0140(9) 0.0105(8) 0.0226(10) 0.0004(6) 0.0064(7) 0.0007(7) C C4 0.0138(9) 0.0125(8) 0.0233(10) 0.0039(6) 0.0069(7) 0.0026(7) C C5 0.0179(9) 0.0173(8) 0.0313(11) 0.0053(7) 0.0089(8) 0.0092(8) C C6 0.0229(10) 0.0150(9) 0.0387(12) 0.0055(7) 0.0129(8) 0.0107(8) C C7 0.0122(9) 0.0195(9) 0.0132(9) 0.0060(7) 0.0018(7) 0.0009(7) C C8 0.0137(9) 0.0184(8) 0.0148(9) 0.0060(7) 0.0033(7) 0.0004(7) C C9 0.0230(10) 0.0215(9) 0.0232(11) 0.0078(8) 0.0057(8) 0.0071(8) C C10 0.0235(10) 0.0272(10) 0.0216(11) 0.0103(8) 0.0061(8) 0.0095(8) C C11 0.0150(9) 0.0135(8) 0.0196(10) 0.0063(6) 0.0017(7) 0.0058(7) C C12 0.0162(9) 0.0186(9) 0.0232(10) 0.0041(7) 0.0065(7) 0.0059(7) C C13 0.0193(10) 0.0203(9) 0.0189(10) 0.0054(7) 0.0039(7) 0.0025(8) C C14 0.0138(9) 0.0133(8) 0.0218(10) 0.0046(6) -0.0002(7) 0.0042(7) C C15 0.0131(9) 0.0168(8) 0.0219(10) 0.0042(7) 0.0037(7) 0.0055(7) C C16 0.0166(9) 0.0151(8) 0.0185(10) 0.0056(7) 0.0041(7) 0.0048(7) C C17 0.0169(9) 0.0119(8) 0.0184(10) 0.0043(6) 0.0032(7) 0.0040(7) C C18 0.0192(9) 0.0212(9) 0.0178(10) 0.0057(7) 0.0063(7) 0.0029(7) C C19 0.0122(9) 0.0174(8) 0.0232(10) 0.0010(7) 0.0042(7) 0.0036(7) C C20 0.0158(9) 0.0118(8) 0.0177(9) 0.0043(6) 0.0025(7) 0.0022(7) C C21 0.0176(9) 0.0181(8) 0.0179(10) 0.0042(7) 0.0074(7) 0.0019(7) C C22 0.0144(9) 0.0161(8) 0.0210(10) 0.0024(7) 0.0041(7) 0.0034(7) C C23 0.0143(9) 0.0216(9) 0.0172(10) 0.0044(7) 0.0020(7) 0.0060(7) C C24 0.0192(10) 0.0244(10) 0.0212(10) 0.0078(8) 0.0018(7) 0.0025(8) C C25 0.0231(11) 0.0335(11) 0.0267(11) 0.0142(9) 0.0041(8) 0.0067(9) C C26 0.0177(10) 0.0411(12) 0.0231(11) 0.0088(9) 0.0007(8) 0.0067(9) C C27 0.0202(10) 0.0306(11) 0.0177(10) 0.0026(8) 0.0019(8) 0.0031(8) C C28 0.0183(9) 0.0193(9) 0.0169(10) 0.0032(7) 0.0037(7) 0.0056(7) C C29 0.0165(9) 0.0181(8) 0.0167(9) 0.0028(7) 0.0031(7) 0.0050(7) C C30 0.0242(10) 0.0182(9) 0.0173(10) 0.0001(7) 0.0009(7) 0.0033(7) C C31 0.0338(12) 0.0172(9) 0.0192(10) 0.0082(8) 0.0045(8) 0.0028(8) C C32 0.0265(11) 0.0216(9) 0.0232(11) 0.0112(8) 0.0050(8) 0.0048(8) C C33 0.0196(10) 0.0196(9) 0.0198(10) 0.0053(7) 0.0015(7) 0.0036(8) C C34 0.0195(9) 0.0147(8) 0.0153(9) 0.0038(7) 0.0026(7) 0.0039(7) C C35 0.0182(9) 0.0161(8) 0.0144(9) 0.0030(7) 0.0048(7) 0.0032(7) C C36 0.0222(10) 0.0206(9) 0.0193(10) 0.0078(7) 0.0049(8) 0.0031(8) C C37 0.0305(11) 0.0222(9) 0.0231(11) 0.0136(8) 0.0072(8) 0.0049(8) C C38 0.0361(12) 0.0181(9) 0.0193(10) 0.0073(8) 0.0059(8) -0.0002(8) C C39 0.0239(10) 0.0197(9) 0.0174(10) 0.0023(7) 0.0014(8) 0.0020(8) C C40 0.0190(9) 0.0182(8) 0.0135(9) 0.0033(7) 0.0024(7) 0.0040(7) C C41 0.0182(9) 0.0181(8) 0.0153(9) 0.0042(7) 0.0032(7) 0.0066(7) C C42 0.0181(10) 0.0267(10) 0.0180(10) 0.0031(8) 0.0012(7) 0.0067(8) C C43 0.0198(10) 0.0335(11) 0.0240(11) 0.0103(8) 0.0056(8) 0.0137(9) C C44 0.0241(10) 0.0259(10) 0.0220(10) 0.0119(8) 0.0090(8) 0.0119(8) C C45 0.0201(10) 0.0176(9) 0.0180(10) 0.0036(7) 0.0056(7) 0.0045(7) C C46 0.0134(9) 0.0170(8) 0.0186(9) 0.0035(6) 0.0059(7) 0.0071(7) C C47 0.0244(12) 0.0459(13) 0.0258(12) 0.0015(10) 0.0033(9) -0.0005(10) C C48 0.0352(13) 0.0396(13) 0.0226(12) -0.0085(10) 0.0022(9) 0.0103(10) C C49 0.0375(13) 0.0277(11) 0.0337(13) 0.0041(9) -0.0032(10) 0.0109(10) C C50 0.0319(12) 0.0300(11) 0.0337(13) 0.0075(9) 0.0048(9) 0.0036(10) C C51 0.0377(13) 0.0307(11) 0.0245(12) 0.0050(9) 0.0068(9) 0.0095(9) C C52 0.0355(13) 0.0299(11) 0.0295(12) 0.0114(9) 0.0033(9) 0.0087(9) C C53 0.0531(19) 0.086(2) 0.061(2) 0.0211(16) 0.0292(15) 0.0022(17) C loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' N 0.0061 0.0033 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' S 0.1246 0.1234 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C1 S1 C2 86.93(8) C3 S2 C6 91.85(8) C7 S3 C10 91.53(8) N2 N1 C1 112.96(13) N1 N2 C2 113.00(14) C14 N3 C23 124.96(15) C14 N3 C34 126.68(15) C23 N3 C34 108.11(12) C20 N4 C35 125.26(15) C20 N4 C46 124.64(15) C35 N4 C46 108.07(12) S1 C1 N1 113.63(14) S1 C1 C3 126.63(11) N1 C1 C3 119.66(14) S1 C2 N2 113.48(14) S1 C2 C7 126.69(11) N2 C2 C7 119.82(15) S2 C3 C1 115.51(11) S2 C3 C4 111.58(14) C1 C3 C4 132.71(14) C3 C4 C5 111.49(13) C3 C4 C11 127.21(17) C5 C4 C11 121.26(16) C4 C5 C6 113.08(18) C4 C5 H5 123.46 C6 C5 H5 123.46 S2 C6 C5 111.98(15) S2 C6 H6 124.01 C5 C6 H6 124.01 S3 C7 C2 116.50(10) S3 C7 C8 111.44(14) C2 C7 C8 131.86(15) C7 C8 C9 111.73(14) C7 C8 C17 126.56(17) C9 C8 C17 121.66(14) C8 C9 C10 113.09(16) C8 C9 H9 123.45 C10 C9 H9 123.45 S3 C10 C9 112.21(16) S3 C10 H10 123.9 C9 C10 H10 123.9 C4 C11 C12 119.83(16) C4 C11 C16 121.23(16) C12 C11 C16 118.76(13) C11 C12 C13 120.86(17) C11 C12 H12 119.57 C13 C12 H12 119.57 C12 C13 C14 119.41(17) C12 C13 H13 120.29 C14 C13 H13 120.29 N3 C14 C13 120.13(16) N3 C14 C15 119.34(16) C13 C14 C15 120.47(13) C14 C15 C16 119.73(17) C14 C15 H15 120.13 C16 C15 H15 120.13 C11 C16 C15 120.73(17) C11 C16 H16 119.63 C15 C16 H16 119.63 C8 C17 C18 118.58(17) C8 C17 C22 122.42(16) C18 C17 C22 118.97(14) C17 C18 C19 121.12(18) C17 C18 H18 119.44 C19 C18 H18 119.44 C18 C19 C20 119.49(16) C18 C19 H19 120.26 C20 C19 H19 120.26 N4 C20 C19 118.98(15) N4 C20 C21 120.99(16) C19 C20 C21 120.02(14) C20 C21 C22 120.17(17) C20 C21 H21 119.91 C22 C21 H21 119.91 C17 C22 C21 120.21(16) C17 C22 H22 119.9 C21 C22 H22 119.9 N3 C23 C24 128.81(13) N3 C23 C28 109.09(16) C24 C23 C28 122.03(16) C23 C24 C25 117.19(15) C23 C24 H24 121.41 C25 C24 H24 121.41 C24 C25 C26 121.9(2) C24 C25 H25 119.04 C26 C25 H25 119.04 C25 C26 C27 120.63(18) C25 C26 H26 119.69 C27 C26 H26 119.69 C26 C27 C28 118.85(15) C26 C27 H27 120.58 C28 C27 H27 120.57 C23 C28 C27 119.36(18) C23 C28 C29 106.91(14) C27 C28 C29 133.71(15) C28 C29 C30 133.67(15) C28 C29 C34 106.71(14) C30 C29 C34 119.60(18) C29 C30 C31 118.49(14) C29 C30 H30 120.76 C31 C30 H30 120.76 C30 C31 C32 121.21(17) C30 C31 H31 119.39 C32 C31 H31 119.39 C31 C32 C33 121.40(19) C31 C32 H32 119.3 C33 C32 H32 119.3 C32 C33 C34 117.53(15) C32 C33 H33 121.24 C34 C33 H33 121.24 N3 C34 C29 109.15(16) N3 C34 C33 129.09(13) C29 C34 C33 121.75(15) N4 C35 C36 129.26(14) N4 C35 C40 108.98(16) C36 C35 C40 121.69(15) C35 C36 C37 117.55(16) C35 C36 H36 121.23 C37 C36 H36 121.23 C36 C37 C38 121.3(2) C36 C37 H37 119.33 C38 C37 H37 119.33 C37 C38 C39 120.65(16) C37 C38 H38 119.68 C39 C38 H38 119.68 C38 C39 C40 119.11(15) C38 C39 H39 120.44 C40 C39 H39 120.45 C35 C40 C39 119.64(18) C35 C40 C41 106.66(14) C39 C40 C41 133.67(16) C40 C41 C42 133.26(14) C40 C41 C46 107.31(15) C42 C41 C46 119.43(17) C41 C42 C43 118.44(14) C41 C42 H42 120.78 C43 C42 H42 120.78 C42 C43 C44 121.07(18) C42 C43 H43 119.46 C44 C43 H43 119.46 C43 C44 C45 121.30(19) C43 C44 H44 119.35 C45 C44 H44 119.35 C44 C45 C46 117.47(14) C44 C45 H45 121.26 C46 C45 H45 121.26 N4 C46 C41 108.98(15) N4 C46 C45 128.74(13) C41 C46 C45 122.27(16) C48 C47 C52 117.6(2) C48 C47 C53 121.5(2) C52 C47 C53 120.9(2) C47 C48 C49 121.3(2) C47 C48 H48 119.35 C49 C48 H48 119.35 C48 C49 C50 120.3(2) C48 C49 H49 119.85 C50 C49 H49 119.85 C49 C50 C51 119.4(2) C49 C50 H50 120.31 C51 C50 H50 120.31 C50 C51 C52 120.3(2) C50 C51 H51 119.84 C52 C51 H51 119.84 C47 C52 C51 121.1(2) C47 C52 H52 119.46 C51 C52 H52 119.46 C47 C53 H531 109.47 C47 C53 H532 109.47 C47 C53 H533 109.47 H531 C53 H532 109.47 H531 C53 H533 109.47 H532 C53 H533 109.47 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance S1 C1 1.7345(18) S1 C2 1.7369(19) S2 C3 1.7249(17) S2 C6 1.706(2) S3 C7 1.7317(18) S3 C10 1.708(2) N1 N2 1.368(2) N1 C1 1.306(2) N2 C2 1.307(2) N3 C14 1.4173(19) N3 C23 1.400(2) N3 C34 1.395(2) N4 C20 1.422(2) N4 C35 1.400(2) N4 C46 1.406(2) C1 C3 1.453(3) C2 C7 1.449(3) C3 C4 1.374(2) C4 C5 1.429(3) C4 C11 1.474(2) C5 C6 1.358(2) C5 H5 0.96 C6 H6 0.96 C7 C8 1.376(2) C8 C9 1.422(3) C8 C17 1.487(2) C9 C10 1.358(2) C9 H9 0.96 C10 H10 0.96 C11 C12 1.397(3) C11 C16 1.397(3) C12 C13 1.387(2) C12 H12 0.96 C13 C14 1.390(3) C13 H13 0.96 C14 C15 1.390(3) C15 C16 1.382(2) C15 H15 0.96 C16 H16 0.96 C17 C18 1.391(3) C17 C22 1.395(3) C18 C19 1.386(2) C18 H18 0.96 C19 C20 1.394(3) C19 H19 0.96 C20 C21 1.385(3) C21 C22 1.393(2) C21 H21 0.96 C22 H22 0.96 C23 C24 1.394(3) C23 C28 1.404(2) C24 C25 1.382(3) C24 H24 0.96 C25 C26 1.394(2) C25 H25 0.96 C26 C27 1.385(3) C26 H26 0.96 C27 C28 1.399(3) C27 H27 0.96 C28 C29 1.450(3) C29 C30 1.396(2) C29 C34 1.408(2) C30 C31 1.386(3) C30 H30 0.96 C31 C32 1.393(2) C31 H31 0.96 C32 C33 1.382(3) C32 H32 0.96 C33 C34 1.394(3) C33 H33 0.96 C35 C36 1.389(3) C35 C40 1.412(2) C36 C37 1.384(2) C36 H36 0.96 C37 C38 1.402(2) C37 H37 0.96 C38 C39 1.383(3) C38 H38 0.96 C39 C40 1.385(2) C39 H39 0.96 C40 C41 1.450(3) C41 C42 1.399(3) C41 C46 1.400(2) C42 C43 1.389(3) C42 H42 0.96 C43 C44 1.394(2) C43 H43 0.96 C44 C45 1.384(3) C44 H44 0.96 C45 C46 1.389(3) C45 H45 0.96 C47 C48 1.394(4) C47 C52 1.396(3) C47 C53 1.503(4) C48 C49 1.377(3) C48 H48 0.96 C49 C50 1.380(3) C49 H49 0.96 C50 C51 1.384(3) C50 H50 0.96 C51 C52 1.379(3) C51 H51 0.96 C52 H52 0.96 C53 H531 0.96 C53 H532 0.96 C53 H533 0.96 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 30654594 2 PubChem 139064130