#------------------------------------------------------------------------------ #$Date: 2026-09-03 22:12:53 +0100 (Thu, 03 Sep 2026) $ #$Revision: 306852 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/35/2023551.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_2023551 loop_ _publ_author_name 'Amanova, Dilshoda' 'Radjabova, Zubaydabegim' 'Murodov, Sardor' 'Erkinboyeva, Sevinch' 'Choriev, Odil' 'Ashurov, Jamshid' 'Daminova, Shahlo' _publ_section_title ; Synthesis, structure and computational study of diacetatobis(2-amino-6-fluoro-1,3-benzothiazole-\kN 3)zinc(II) ; _journal_coeditor_code JP2034 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E Crystallographic Communications' _journal_paper_doi 10.1107/S2056989026009163 _journal_volume 82 _journal_year 2026 _chemical_absolute_configuration unk _chemical_formula_iupac '[Zn (C2 H3 O2)2 (C7 H5 F N2 S)2]' _chemical_formula_moiety 'C18 H16 F2 N4 O4 S2 Zn' _chemical_formula_sum 'C18 H16 F2 N4 O4 S2 Zn' _chemical_formula_weight 519.877 _chemical_name_systematic ; Diacetatobis(2-amino-6-fluoro-1,3-benzothiazole-\kN^3^)zinc(II) ; _space_group_crystal_system orthorhombic _space_group_IT_number 33 _space_group_name_Hall 'P 2c -2n' _space_group_name_H-M_alt 'P n a 21' _atom_sites_solution_primary dual _audit_creation_method ; Olex2 1.5 (compiled 2026.08.02 svn.rf6abe8ff for OlexSys, GUI svn.r7630) ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.26379(13) _cell_length_b 27.6342(3) _cell_length_c 9.21400(12) _cell_measurement_reflns_used 4970 _cell_measurement_temperature 273 _cell_measurement_theta_max 71.0790 _cell_measurement_theta_min 3.7130 _cell_volume 2104.14(5) _computing_cell_refinement ; CrysAlisPro (Rigaku OD, 2023) ; _computing_data_collection ; CrysAlisPro (Rigaku OD, 2023) ; _computing_data_reduction ; CrysAlisPro (Rigaku OD, 2023) ; _computing_molecular_graphics ; Olex2 1.5 (Dolomanov et al., 2009) ; _computing_publication_material ; Olex2 1.5 (Dolomanov et al., 2009) ; _computing_structure_refinement ; olex2.refine 1.5 (Bourhis et al., 2015) ; _computing_structure_solution ; SHELXT (Sheldrick, 2015) ; _diffrn_ambient_temperature 273 _diffrn_measured_fraction_theta_full 1.0000 _diffrn_measured_fraction_theta_max 0.9927 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy, Single source at home/near, HyPix3000' _diffrn_measurement_method '\w scans' _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0625 _diffrn_reflns_av_unetI/netI 0.0365 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_k_min -33 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 19982 _diffrn_reflns_theta_full 67.6840 _diffrn_reflns_theta_max 71.65 _diffrn_reflns_theta_min 3.20 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 3.947 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.33568 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (CrysAlisPro; Rigaku OD, 2023) ; _exptl_crystal_colour 'clear whiteish colourless' _exptl_crystal_density_diffrn 1.641 _exptl_crystal_description rhombohedral _exptl_crystal_F_000 1055.915 _exptl_crystal_size_max 0.37 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.25 _refine_diff_density_max 0.3844 _refine_diff_density_min -0.5947 _refine_ls_abs_structure_details ; Hooft et al. (2010) ; _refine_ls_abs_structure_Flack 0.002(12) _refine_ls_goodness_of_fit_ref 1.0336 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_constraints 26 _refine_ls_number_parameters 282 _refine_ls_number_reflns 4036 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.0336 _refine_ls_R_factor_all 0.0412 _refine_ls_R_factor_gt 0.0398 _refine_ls_shift/su_max 0.0005 _refine_ls_shift/su_mean 0.0000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0835P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1110 _refine_ls_wR_factor_ref 0.1125 _reflns_number_gt 3829 _reflns_number_total 4036 _reflns_threshold_expression I>=2\s(I) _iucr_refine_instructions_details ; TITL exp_1229-znastat_auto_a.res in Pna2(1) REM Old TITL exp_1229-znastat_auto_a.res in Pna2(1) REM SHELXT solution in Pna2(1): R1 0.147, Rweak 0.026, Alpha 0.006 REM 0.676 for 151 systematic absences, Orientation as input REM Flack x = 0.051 ( 0.024 ) from 696 Parsons' quotients REM Formula found by SHELXT: C18 N2 O6 Zn F2 S2 CELL 1.54184 8.263789 27.634227 9.214002 90 90 90 ZERR 4 0.000129 0.000303 0.000117 0 0 0 LATT -1 SYMM -X,-Y,0.5+Z SYMM 0.5+X,0.5-Y,+Z SYMM 0.5-X,0.5+Y,0.5+Z SFAC C H F N O S Zn UNIT 72 64 8 16 16 8 4 L.S. 4 0 0 PLAN 5 SIZE 0.37 0.28 0.25 TEMP -0.15 CONF BOND list 4 fmap 2 53 MORE -1 BOND $H ACTA WGHT 0.083484 0 FVAR 5.19987 REM REM REM Zn1 7 0.633404 0.623334 0.396210 11.00000 0.05205 0.02471 = 0.04019 0.00357 0.00563 -0.00300 S2 6 0.723508 0.779963 0.524428 11.00000 0.09454 0.03225 = 0.05022 -0.00928 0.01818 -0.01122 S1 6 0.725024 0.487126 0.666950 11.00000 0.09728 0.03424 = 0.06162 0.01954 0.00185 0.00189 O1 5 0.398987 0.611345 0.373193 11.00000 0.05359 0.03746 = 0.06887 0.00245 0.00214 0.00215 O3 5 0.772540 0.626169 0.224950 11.00000 0.05732 0.03750 = 0.04035 -0.00601 0.00565 -0.00560 N1 4 0.710091 0.568716 0.527941 11.00000 0.05801 0.02793 = 0.04374 0.00644 0.00443 0.00093 N3 4 0.682433 0.687203 0.499242 11.00000 0.05198 0.03127 = 0.03426 0.00155 0.00639 -0.00461 F1 3 1.295306 0.548856 0.803177 11.00000 0.07658 0.12118 = 0.08192 0.01971 -0.01434 0.02384 F2 3 0.452501 0.754946 1.017906 11.00000 0.25675 0.09992 = 0.07493 -0.00932 0.09194 0.02011 O4 5 0.640111 0.562915 0.149698 11.00000 0.10417 0.06252 = 0.10388 -0.04312 0.02239 -0.03741 O2 5 0.425916 0.678054 0.245647 11.00000 0.07651 0.04721 = 0.07249 0.01028 0.00578 0.00395 N2 4 0.477077 0.520896 0.513841 11.00000 0.07808 0.03474 = 0.07492 0.01549 -0.00182 -0.01369 AFIX 93 H2a 2 0.427105 0.541658 0.460685 11.00000 -1.20000 H2b 2 0.429942 0.494368 0.538230 11.00000 -1.20000 AFIX 0 N4 4 0.803153 0.725597 0.297859 11.00000 0.09054 0.02970 = 0.04639 -0.00437 0.02157 -0.01511 AFIX 93 H4a 2 0.811447 0.698995 0.249996 11.00000 -1.20000 H4b 2 0.836797 0.752251 0.260300 11.00000 -1.20000 AFIX 0 C17 1 0.739265 0.595028 0.128089 11.00000 0.05625 0.03895 = 0.04846 -0.01340 0.00395 0.00352 C8 1 0.739175 0.725517 0.428172 11.00000 0.05958 0.02418 = 0.04181 -0.00261 0.00594 -0.00476 C9 1 0.623561 0.699678 0.636062 11.00000 0.05915 0.04118 = 0.03541 -0.00057 0.00444 0.00112 C2 1 0.863871 0.566738 0.590526 11.00000 0.06838 0.03438 = 0.03881 0.00653 0.00787 0.01002 C16 1 0.175922 0.638978 0.218310 11.00000 0.05557 0.08054 = 0.10784 -0.03876 -0.01073 0.00557 AFIX 137 H16a 2 0.113584 0.615027 0.269002 11.00000 -1.50000 H16b 2 0.123204 0.669831 0.225901 11.00000 -1.50000 H16c 2 0.184925 0.630061 0.117936 11.00000 -1.50000 AFIX 0 C15 1 0.341927 0.642133 0.284194 11.00000 0.05675 0.03884 = 0.04660 -0.00270 0.00697 0.00946 C5 1 1.153391 0.553597 0.733510 11.00000 0.06431 0.08379 = 0.05046 0.01216 -0.00047 0.01799 C14 1 0.634193 0.749284 0.667079 11.00000 0.07432 0.04515 = 0.04427 -0.00355 0.01281 -0.00151 C4 1 1.128370 0.595678 0.653598 11.00000 0.05940 0.07871 = 0.06852 0.01536 0.00461 -0.00044 AFIX 43 H4 2 1.208487 0.619234 0.647849 11.00000 -1.20000 AFIX 0 C3 1 0.981801 0.601833 0.582719 11.00000 0.06253 0.05093 = 0.06504 0.01971 0.00515 0.00264 AFIX 43 H3 2 0.963015 0.629874 0.529512 11.00000 -1.20000 AFIX 0 C7 1 0.894687 0.524623 0.670208 11.00000 0.08434 0.04042 = 0.03856 0.00845 0.00857 0.01526 C11 1 0.501946 0.687612 0.868358 11.00000 0.11778 0.07782 = 0.05125 0.01759 0.03152 0.00746 AFIX 43 H11 2 0.459014 0.667311 0.939054 11.00000 -1.20000 AFIX 0 C10 1 0.556424 0.668926 0.737955 11.00000 0.07571 0.05077 = 0.04984 0.01034 0.01236 0.00341 AFIX 43 H10 2 0.547969 0.635968 0.718982 11.00000 -1.20000 AFIX 0 C1 1 0.624579 0.529653 0.557539 11.00000 0.06809 0.03002 = 0.04081 0.00367 0.00763 -0.00148 C12 1 0.512177 0.736513 0.891852 11.00000 0.13642 0.08097 = 0.05063 -0.01057 0.02892 0.01700 C6 1 1.039819 0.517662 0.742542 11.00000 0.08638 0.06182 = 0.04943 0.01359 0.00506 0.02735 AFIX 43 H6 2 1.059378 0.489582 0.795340 11.00000 -1.20000 AFIX 0 C13 1 0.577934 0.768448 0.796549 11.00000 0.13212 0.05430 = 0.04856 -0.01120 0.02551 0.00821 AFIX 43 H13 2 0.584808 0.801336 0.817056 11.00000 -1.20000 AFIX 0 C18 1 0.828821 0.598072 -0.011606 11.00000 0.10148 0.11603 = 0.04758 -0.02544 0.01283 0.00168 AFIX 137 H18a 2 0.924515 0.578458 -0.006229 11.00000 -1.50000 H18b 2 0.761009 0.586639 -0.088941 11.00000 -1.50000 H18c 2 0.858750 0.631085 -0.029827 11.00000 -1.50000 AFIX 0 HKLF 4 END Q1 1 0.722222 0.614583 0.3125 11 0.05 0.38 Q2 1 0.537037 0.645833 0.40625 11 0.05 0.35 Q3 1 0.740741 0.645833 0.375 11 0.05 0.32 Q4 1 0.740741 0.770833 0.59375 11 0.05 0.32 Q5 1 0.518519 0.604167 0.34375 11 0.05 0.31 REM The information below was added by Olex2. REM REM R1 = 0.0398 for 3829 Fo > 4sig(Fo) and 0.0412 for all 4036 data REM 282 parameters refined using 1 restraints REM Highest difference peak 0.3844, deepest hole -0.5947 REM Mean Shift 0.0000, Max Shift 0.0005. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0412 REM R1_gt = 0.0398 REM wR_ref = 0.1125 REM GOOF = 1.0336 REM Shift_max = 0.0005 REM Shift_mean = 0.0000 REM Reflections_all = 4036 REM Reflections_gt = 3829 REM Parameters = 282 REM Hole = -0.5947 REM Peak = 0.3844 REM Flack = 0.002(12) ; _cod_data_source_file jp2034.cif _cod_data_source_block I _cod_original_sg_symbol_Hall ' P 2c -2n' _cod_database_code 2023551 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,z+1/2 3 -x+1/2,y+1/2,z+1/2 4 x+1/2,-y+1/2,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_occupancy Zn Zn1 0.63340(5) 0.623334(12) 0.39621(5) 0.03898(13) Uani 1 S S2 0.72351(14) 0.77996(3) 0.52443(10) 0.0590(3) Uani 1 S S1 0.72502(15) 0.48713(3) 0.66695(11) 0.0644(3) Uani 1 O O1 0.3990(3) 0.61134(9) 0.3732(3) 0.0533(6) Uani 1 O O3 0.7725(3) 0.62617(8) 0.2249(3) 0.0451(5) Uani 1 N N1 0.7101(4) 0.56872(9) 0.5279(3) 0.0432(6) Uani 1 N N3 0.6824(3) 0.68720(9) 0.4992(3) 0.0392(5) Uani 1 F F1 1.2953(4) 0.54886(14) 0.8032(4) 0.0932(9) Uani 1 F F2 0.4525(8) 0.75495(15) 1.0179(4) 0.1439(19) Uani 1 O O4 0.6401(4) 0.56292(12) 0.1497(5) 0.0902(13) Uani 1 O O2 0.4259(4) 0.67805(10) 0.2456(3) 0.0654(7) Uani 1 N N2 0.4771(4) 0.52090(11) 0.5138(4) 0.0626(9) Uani 1 H H2a 0.4271(4) 0.54166(11) 0.4607(4) 0.0751(11) Uiso 1 H H2b 0.4299(4) 0.49437(11) 0.5382(4) 0.0751(11) Uiso 1 N N4 0.8032(4) 0.72560(10) 0.2979(4) 0.0555(8) Uani 1 H H4a 0.8114(4) 0.69899(10) 0.2500(4) 0.0667(10) Uiso 1 H H4b 0.8368(4) 0.75225(10) 0.2603(4) 0.0667(10) Uiso 1 C C17 0.7393(4) 0.59503(13) 0.1281(4) 0.0479(8) Uani 1 C C8 0.7392(4) 0.72552(10) 0.4282(4) 0.0419(7) Uani 1 C C9 0.6236(4) 0.69968(13) 0.6361(4) 0.0452(7) Uani 1 C C2 0.8639(4) 0.56674(12) 0.5905(4) 0.0472(8) Uani 1 C C16 0.1759(6) 0.6390(2) 0.2183(7) 0.0813(16) Uani 1 H H16a 0.114(2) 0.6150(14) 0.269(4) 0.122(2) Uiso 1 H H16b 0.123(3) 0.6698(6) 0.226(5) 0.122(2) Uiso 1 H H16c 0.1849(6) 0.6301(19) 0.1179(16) 0.122(2) Uiso 1 C C15 0.3419(4) 0.64213(12) 0.2842(4) 0.0474(7) Uani 1 C C5 1.1534(5) 0.5536(2) 0.7335(5) 0.0662(11) Uani 1 C C14 0.6342(5) 0.74928(14) 0.6671(5) 0.0546(9) Uani 1 C C4 1.1284(5) 0.5957(2) 0.6536(6) 0.0689(12) Uani 1 H H4 1.2085(5) 0.6192(2) 0.6478(6) 0.0827(14) Uiso 1 C C3 0.9818(5) 0.60183(15) 0.5827(5) 0.0595(10) Uani 1 H H3 0.9630(5) 0.62987(15) 0.5295(5) 0.0714(11) Uiso 1 C C7 0.8947(5) 0.52462(13) 0.6702(4) 0.0544(9) Uani 1 C C11 0.5019(7) 0.6876(2) 0.8684(5) 0.0823(15) Uani 1 H H11 0.4590(7) 0.6673(2) 0.9391(5) 0.0987(18) Uiso 1 C C10 0.5564(5) 0.66893(14) 0.7380(5) 0.0588(9) Uani 1 H H10 0.5480(5) 0.63597(14) 0.7190(5) 0.0705(11) Uiso 1 C C1 0.6246(4) 0.52965(12) 0.5575(4) 0.0463(8) Uani 1 C C12 0.5122(8) 0.7365(2) 0.8919(6) 0.0893(16) Uani 1 C C6 1.0398(6) 0.51766(16) 0.7425(5) 0.0659(11) Uani 1 H H6 1.0594(6) 0.48958(16) 0.7953(5) 0.0791(14) Uiso 1 C C13 0.5779(8) 0.76845(16) 0.7965(5) 0.0783(14) Uani 1 H H13 0.5848(8) 0.80134(16) 0.8171(5) 0.0940(17) Uiso 1 C C18 0.8288(7) 0.5981(3) -0.0116(5) 0.0884(17) Uani 1 H H18a 0.925(3) 0.5785(14) -0.0062(19) 0.133(2) Uiso 1 H H18b 0.761(2) 0.5866(17) -0.0889(9) 0.133(2) Uiso 1 H H18c 0.859(5) 0.6311(4) -0.030(3) 0.133(2) Uiso 1 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 Zn1 0.0520(2) 0.02471(19) 0.0402(2) -0.00300(13) 0.0056(2) 0.00357(17) S2 0.0945(7) 0.0323(4) 0.0502(5) -0.0112(4) 0.0182(5) -0.0093(3) S1 0.0973(7) 0.0342(4) 0.0616(5) 0.0019(4) 0.0018(6) 0.0195(4) O1 0.0536(12) 0.0375(11) 0.0689(19) 0.0022(9) 0.0021(13) 0.0025(12) O3 0.0573(13) 0.0375(12) 0.0404(12) -0.0056(9) 0.0056(10) -0.0060(9) N1 0.0580(16) 0.0279(12) 0.0437(14) 0.0009(11) 0.0044(12) 0.0064(11) N3 0.0520(14) 0.0313(11) 0.0343(12) -0.0046(10) 0.0064(11) 0.0016(10) F1 0.0766(17) 0.121(3) 0.0819(19) 0.0238(17) -0.0143(16) 0.020(2) F2 0.257(5) 0.100(3) 0.075(2) 0.020(3) 0.092(3) -0.0093(19) O4 0.104(3) 0.0625(19) 0.104(3) -0.0374(18) 0.022(2) -0.043(2) O2 0.0765(18) 0.0472(14) 0.0725(19) 0.0039(13) 0.0058(17) 0.0103(13) N2 0.078(2) 0.0347(13) 0.075(2) -0.0137(14) -0.0018(19) 0.0155(15) N4 0.091(2) 0.0297(12) 0.0464(16) -0.0151(14) 0.0216(17) -0.0044(12) C17 0.0562(19) 0.0389(16) 0.0485(18) 0.0035(13) 0.0039(15) -0.0134(14) C8 0.0596(18) 0.0242(13) 0.0418(18) -0.0048(11) 0.0059(13) -0.0026(11) C9 0.059(2) 0.0412(16) 0.0354(16) 0.0011(13) 0.0044(14) -0.0006(13) C2 0.068(2) 0.0344(16) 0.0388(17) 0.0100(13) 0.0079(14) 0.0065(13) C16 0.056(2) 0.081(3) 0.108(4) 0.006(2) -0.011(3) -0.039(3) C15 0.0567(18) 0.0388(17) 0.0466(18) 0.0095(14) 0.0070(15) -0.0027(15) C5 0.064(2) 0.084(3) 0.050(2) 0.018(2) -0.0005(19) 0.012(2) C14 0.074(3) 0.0451(19) 0.044(2) -0.0015(16) 0.0128(17) -0.0036(16) C4 0.059(2) 0.079(3) 0.069(3) -0.0004(19) 0.005(2) 0.015(3) C3 0.063(2) 0.0509(19) 0.065(2) 0.0026(16) 0.0052(18) 0.0197(18) C7 0.084(2) 0.0404(17) 0.0386(18) 0.0153(16) 0.0086(17) 0.0085(15) C11 0.118(4) 0.078(3) 0.051(3) 0.007(3) 0.032(3) 0.018(2) C10 0.076(3) 0.0508(19) 0.0498(19) 0.0034(18) 0.0124(19) 0.0103(16) C1 0.068(2) 0.0300(15) 0.0408(17) -0.0015(13) 0.0076(15) 0.0037(13) C12 0.136(5) 0.081(3) 0.051(2) 0.017(3) 0.029(3) -0.011(3) C6 0.086(3) 0.062(2) 0.049(2) 0.027(2) 0.005(2) 0.0136(18) C13 0.132(4) 0.054(2) 0.049(2) 0.008(3) 0.026(3) -0.0112(19) C18 0.101(4) 0.116(5) 0.048(2) 0.002(4) 0.013(3) -0.025(3) loop_ _atom_type_symbol _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_dispersion_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870 51.65120 0.21560 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' 0.01788 0.00908 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' F 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150 26.14760 0.27760 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' 0.07327 0.05351 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' H 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236 57.79970 0.00304 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' 0.00000 0.00000 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' N 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750 0.58260 -11.52900 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' 0.03110 0.01806 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' O 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390 32.90890 0.25080 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' 0.04960 0.03234 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' S 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360 56.17200 0.86690 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' 0.33376 0.55840 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' Zn 14.07430 7.03180 5.16520 2.41000 3.26550 0.23330 10.31630 58.70970 1.30410 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' -1.54239 0.67975 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' loop_ _diffrn_refln_index_h _diffrn_refln_index_k _diffrn_refln_index_l 0 0 -11 0 0 -10 0 0 -9 0 0 -8 0 0 -8 0 0 -7 0 0 -7 0 0 -7 0 0 -6 0 0 -6 0 0 -5 0 0 -5 0 0 -4 0 0 -4 0 0 -4 0 0 -3 0 0 -3 0 0 -3 0 0 -2 0 0 -2 0 0 -2 0 0 -1 0 0 -1 0 0 1 0 0 1 0 0 2 0 0 3 0 0 4 0 0 5 0 0 6 0 0 6 0 0 7 0 0 10 0 -1 -11 0 1 -11 0 -1 -10 0 1 -10 0 1 -9 0 1 -9 0 -1 -9 0 -1 -8 0 1 -8 0 -1 -8 0 -1 -7 0 1 -7 0 -1 -7 0 1 -7 0 -1 -7 0 -1 -6 0 1 -6 0 1 -6 0 -1 -6 0 1 -6 0 -1 -6 0 1 -5 0 -1 -5 0 1 -5 0 -1 -5 0 1 -5 0 -1 -5 0 1 -4 0 -1 -4 0 1 -4 0 -1 -4 0 1 -4 0 -1 -4 0 -1 -3 0 -1 -3 0 -1 -3 0 1 -3 0 1 -3 0 1 -3 0 -1 -2 0 -1 -2 0 1 -2 0 -1 -2 0 1 -2 0 1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 1 -1 0 -1 -1 0 -1 1 0 -1 1 0 -1 2 0 -1 2 0 -1 3 0 1 4 0 -1 4 0 -1 5 0 1 5 0 -1 6 0 1 6 0 1 6 0 -1 6 0 1 6 0 1 7 0 1 7 0 -1 7 0 1 7 0 -1 11 0 2 -11 0 -2 -11 0 2 -10 0 2 -10 0 -2 -10 0 -2 -9 0 2 -9 0 -2 -9 0 -2 -8 0 2 -8 0 -2 -8 0 2 -7 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15 0 8 15 0 8 -15 0 8 15 1 8 -15 1 8 15 1 8 -15 1 8 -15 2 8 15 2 8 -15 2 -8 -15 3 8 -15 3 8 -15 4 8 -16 -4 -8 -16 -4 8 16 -4 8 -16 -4 -8 -16 -3 8 -16 -3 8 16 -3 8 -16 -3 8 -16 -3 8 16 -2 -8 -16 -2 8 -16 -2 8 16 -2 8 -16 -2 8 -16 -2 8 16 -1 -8 -16 -1 8 -16 -1 8 16 -1 8 -16 -1 8 16 0 -8 -16 0 8 -16 0 8 -16 0 8 16 0 8 16 1 8 -16 1 8 -16 1 8 -16 2 8 -16 2 8 -16 3 8 -16 4 8 -16 4 -8 -17 -4 -8 -17 -3 8 17 -3 8 -17 -3 8 17 -2 -8 -17 -2 8 -17 -2 8 17 -2 8 -17 -2 8 17 -1 8 -17 -1 -8 -17 -1 8 -17 -1 8 17 -1 -8 -17 0 8 17 0 8 -17 0 8 -17 0 8 17 1 8 -17 1 8 -17 1 -8 -17 2 8 -17 2 8 -17 2 8 -17 3 -8 -18 -3 8 18 -3 8 -18 -3 8 18 -2 8 -18 -2 8 18 -2 -8 -18 -2 -8 -18 -1 8 18 -1 8 -18 -1 -8 -18 0 8 18 0 8 -18 0 8 18 1 8 -18 1 -8 -18 2 8 -18 2 8 -18 2 -8 -19 -3 -8 -19 -2 8 -19 -2 8 19 -2 -8 -19 -2 -8 -19 -1 8 -19 -1 8 19 -1 -8 -19 -1 -8 -19 0 8 -19 0 8 19 0 -8 -19 0 -8 -19 1 8 19 1 8 -19 1 8 -19 2 -8 -19 2 8 -20 -2 -8 -20 -2 8 -20 -1 8 20 -1 8 -20 -1 -8 -20 -1 -8 -20 -1 -8 -20 0 8 -20 0 -8 -20 0 -8 -20 1 8 20 1 8 -20 1 -8 -20 2 9 0 -4 9 0 -3 9 0 -2 9 0 -1 9 0 0 9 0 0 9 0 1 9 0 1 9 0 2 -9 0 2 9 0 2 9 0 3 9 0 3 -9 0 3 9 0 3 -9 0 4 9 0 4 -9 0 4 9 0 4 9 0 4 9 0 5 -9 0 5 9 0 5 9 -1 -4 9 1 -4 9 -1 -3 9 1 -3 9 -1 -2 9 1 -2 9 -1 -1 9 1 -1 9 -1 0 9 1 0 9 -1 0 9 1 0 9 -1 1 9 1 1 9 -1 1 9 1 1 9 -1 2 9 1 2 9 1 2 9 -1 2 -9 -1 2 -9 1 2 9 1 2 -9 -1 3 -9 1 3 9 -1 3 9 -1 3 9 1 3 -9 -1 3 9 -1 3 9 1 3 -9 -1 4 -9 1 4 9 -1 4 -9 -1 4 -9 1 4 9 -1 4 9 1 4 9 1 4 9 -1 4 9 1 5 9 -1 5 -9 -1 5 -9 1 5 9 -1 5 9 1 5 9 2 -4 9 -2 -3 9 2 -3 9 -2 -2 9 2 -2 9 -2 -1 9 2 -1 9 -2 0 9 2 0 9 -2 0 9 2 0 9 2 1 9 -2 1 9 2 1 9 2 1 9 -2 1 9 -2 2 9 2 2 9 2 2 9 -2 2 -9 -2 2 -9 2 2 9 2 2 -9 2 3 -9 -2 3 9 -2 3 9 -2 3 9 2 3 -9 -2 3 9 2 3 -9 -2 4 -9 2 4 9 -2 4 -9 -2 4 -9 2 4 9 2 4 9 2 4 9 -2 4 9 2 5 9 -2 5 -9 2 5 -9 -2 5 9 -2 5 9 3 -4 9 -3 -3 9 3 -3 9 -3 -2 9 3 -2 9 -3 -1 9 3 -1 9 3 -1 9 3 0 9 -3 0 9 3 0 9 3 0 9 -3 0 9 3 1 9 -3 1 9 3 1 9 3 1 9 -3 1 9 -3 2 9 3 2 9 3 2 9 -3 2 -9 -3 2 -9 3 2 9 3 2 -9 -3 3 -9 3 3 9 -3 3 9 -3 3 9 3 3 -9 -3 3 9 3 3 -9 -3 4 -9 3 4 9 -3 4 -9 -3 4 9 3 4 9 -3 4 9 3 5 9 -3 5 -9 -3 5 9 -3 5 9 4 -4 9 -4 -3 9 4 -3 9 -4 -2 9 -4 -2 9 4 -2 9 -4 -1 9 4 -1 9 4 -1 9 4 0 9 -4 0 9 4 0 9 4 0 9 -4 0 9 -4 1 9 4 1 -9 4 1 9 4 1 9 4 1 9 -4 1 9 -4 2 9 4 2 9 4 2 9 -4 2 -9 -4 2 -9 4 2 9 4 2 -9 -4 3 -9 4 3 9 -4 3 9 4 3 9 -4 3 -9 -4 3 9 4 3 -9 -4 4 -9 4 4 9 -4 4 9 -4 4 -9 -4 4 9 4 4 9 -4 4 9 4 5 9 -4 5 -9 -4 5 9 -4 5 9 -5 -4 9 5 -4 9 -5 -3 9 5 -3 9 -5 -2 9 -5 -2 9 5 -2 9 5 -1 9 5 -1 9 -5 -1 9 -5 -1 9 5 -1 9 5 0 9 5 0 9 -5 0 9 -5 0 9 -5 0 9 5 0 9 5 1 9 -5 1 9 -5 1 9 5 1 9 -5 1 -9 -5 1 -9 5 1 9 5 1 -9 5 2 -9 -5 2 9 5 2 9 5 2 9 -5 2 -9 -5 3 -9 5 3 9 5 3 9 -5 3 -9 -5 3 9 5 3 -9 -5 4 -9 5 4 9 -5 4 9 -5 4 -9 -5 4 9 -5 4 9 5 4 9 -6 -4 9 6 -4 9 -6 -3 9 6 -3 9 6 -2 9 6 -2 9 -6 -2 9 6 -1 9 6 -1 9 -6 -1 9 -6 -1 9 6 -1 9 6 0 9 6 0 9 -6 0 9 6 0 9 -6 0 9 6 1 9 -6 1 9 -6 1 9 -6 1 -9 -6 1 -9 6 1 9 6 1 -9 -6 2 -9 6 2 9 6 2 9 -6 2 9 -6 2 -9 -6 2 9 6 2 -9 -6 3 -9 6 3 9 6 3 9 -6 3 -9 -6 3 9 6 3 -9 -6 4 9 -6 4 9 -6 4 -9 -6 4 9 -6 4 9 6 4 9 -7 -4 9 7 -4 9 -7 -3 9 7 -3 9 7 -2 9 -7 -2 9 7 -2 9 7 -1 9 7 -1 9 -7 -1 9 7 -1 9 7 0 9 7 0 9 -7 0 9 -7 0 9 7 1 9 -7 1 9 -7 1 9 -7 1 -9 -7 1 9 7 1 -9 -7 2 9 -7 2 9 7 2 9 -7 2 9 7 2 -9 -7 2 9 7 3 9 -7 3 -9 -7 3 9 7 3 9 -7 4 9 -7 4 -9 -7 4 9 7 4 9 -7 4 9 -8 -4 9 8 -4 9 -8 -3 9 8 -3 9 8 -3 9 -8 -2 9 8 -2 9 8 -2 9 -8 -1 9 8 -1 9 8 -1 9 8 -1 9 -8 0 9 -8 0 9 8 0 9 8 0 9 -8 1 9 8 1 9 8 1 9 -8 1 9 -8 2 -9 -8 2 9 8 2 9 8 2 9 -8 2 9 -8 3 9 8 3 9 -8 3 -9 -8 3 9 8 3 9 -8 4 9 -8 4 -9 -8 4 9 8 4 9 -8 4 9 -9 -4 9 9 -4 9 9 -3 9 -9 -3 9 9 -3 9 -9 -2 9 9 -2 9 9 -2 9 -9 -1 9 9 -1 9 9 -1 9 -9 0 9 9 0 9 9 0 9 -9 1 9 9 1 9 9 1 9 -9 1 9 -9 2 9 9 2 9 9 2 9 -9 2 -9 -9 2 9 9 3 -9 -9 3 9 9 4 -9 -9 4 9 -9 4 9 -10 -3 9 10 -3 9 10 -3 9 -10 -2 9 10 -2 9 -10 -1 9 10 -1 9 10 -1 9 -10 0 9 10 0 9 10 0 9 -10 1 9 10 1 9 -10 1 9 10 1 9 10 2 9 -10 2 9 10 2 -9 -10 2 9 10 3 -9 -10 3 9 -10 3 -9 -10 4 9 11 -3 9 -11 -3 9 11 -2 9 -11 -2 9 11 -1 9 11 -1 9 -11 -1 9 -11 0 9 11 0 9 11 0 9 -11 0 9 -11 1 9 11 1 9 -11 1 9 11 1 9 11 2 9 11 2 9 -11 2 -9 -11 2 9 11 3 -9 -11 3 9 -11 3 9 -12 -3 -9 -12 -3 9 12 -3 9 -12 -2 -9 -12 -2 9 12 -2 9 -12 -1 9 12 -1 9 12 -1 9 -12 0 9 12 0 9 -12 0 9 12 0 9 -12 1 9 12 1 9 12 1 9 12 2 9 12 2 9 -12 2 9 12 3 9 -12 3 9 -13 -2 -9 -13 -2 9 -13 -2 9 13 -2 9 -13 -1 9 13 -1 9 -13 -1 9 13 -1 9 -13 0 9 13 0 9 -13 0 9 13 0 9 -13 1 9 13 1 9 13 1 9 13 2 9 13 2 9 -13 2 9 -14 -2 -9 -14 -2 9 -14 -2 9 14 -2 9 -14 -1 9 14 -1 9 -14 -1 9 14 -1 9 -14 0 9 14 0 9 -14 0 9 14 0 9 -14 1 9 14 1 9 14 1 9 15 -1 9 -15 -1 9 15 -1 9 -15 0 9 15 0 9 15 0 9 -15 0 9 15 1 10 0 -1 10 0 0 -10 0 0 10 0 1 -10 0 1 -10 0 2 10 -1 -1 10 1 -1 10 -1 0 10 1 0 10 1 0 -10 1 0 -10 -1 0 10 -1 1 10 1 1 -10 -1 1 -10 1 1 -10 -1 2 -10 1 2 10 -2 -1 10 2 -1 10 -2 0 10 2 0 10 2 0 -10 -2 0 -10 2 0 10 -2 1 10 2 1 -10 -2 1 -10 2 1 10 3 -1 -10 -3 -1 -10 3 -1 10 -3 0 10 3 0 10 3 0 -10 -3 0 -10 3 0 10 3 1 -10 -3 1 -10 3 1 -10 -4 -1 -10 4 -1 10 4 0 -10 -4 0 -10 4 0 -10 -4 1 -10 4 1 10 4 1 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O3 Zn1 O1 . . 119.78(12) yes N1 Zn1 O1 . . 104.15(12) yes N1 Zn1 O3 . . 109.13(11) yes N3 Zn1 O1 . . 112.87(11) yes N3 Zn1 O3 . . 102.93(10) yes N3 Zn1 N1 . . 107.53(11) yes C14 S2 C8 . . 89.73(17) ? C1 S1 C7 . . 89.56(17) ? C15 O1 Zn1 . . 108.7(2) ? C17 O3 Zn1 . . 114.4(2) ? C2 N1 Zn1 . . 123.9(2) ? C1 N1 Zn1 . . 124.3(2) ? C1 N1 C2 . . 111.7(3) ? C8 N3 Zn1 . . 121.9(2) ? C9 N3 Zn1 . . 124.3(2) ? C9 N3 C8 . . 111.8(3) ? H2b N2 H2a . . 120.0 ? C1 N2 H2a . . 120.0 ? C1 N2 H2b . . 120.0 ? H4b N4 H4a . . 120.0 ? C8 N4 H4a . . 120.0 ? C8 N4 H4b . . 120.0 ? O4 C17 O3 . . 121.5(4) ? C18 C17 O3 . . 117.5(4) ? C18 C17 O4 . . 121.0(4) ? N3 C8 S2 . . 114.1(2) ? N4 C8 S2 . . 119.5(2) ? N4 C8 N3 . . 126.4(3) ? C14 C9 N3 . . 113.8(3) ? C10 C9 N3 . . 127.0(3) ? C10 C9 C14 . . 119.2(3) ? C3 C2 N1 . . 126.5(3) ? C7 C2 N1 . . 114.5(3) ? C7 C2 C3 . . 119.0(4) ? H16b C16 H16a . . 109.5 ? H16c C16 H16a . . 109.5 ? H16c C16 H16b . . 109.5 ? C15 C16 H16a . . 109.5 ? C15 C16 H16b . . 109.5 ? C15 C16 H16c . . 109.5 ? O2 C15 O1 . . 120.2(4) ? C16 C15 O1 . . 124.1(4) ? C16 C15 O2 . . 115.7(4) ? C4 C5 F1 . . 117.6(5) ? C6 C5 F1 . . 119.9(4) ? C6 C5 C4 . . 122.4(4) ? C9 C14 S2 . . 110.5(3) ? C13 C14 S2 . . 127.6(3) ? C13 C14 C9 . . 121.9(4) ? H4 C4 C5 . . 120.6(3) ? C3 C4 C5 . . 118.8(4) ? C3 C4 H4 . . 120.6(3) ? C4 C3 C2 . . 120.5(4) ? H3 C3 C2 . . 119.8(2) ? H3 C3 C4 . . 119.8(3) ? C2 C7 S1 . . 109.8(3) ? C6 C7 S1 . . 128.4(3) ? C6 C7 C2 . . 121.7(4) ? C10 C11 H11 . . 120.5(3) ? C12 C11 H11 . . 120.5(3) ? C12 C11 C10 . . 119.0(4) ? C11 C10 C9 . . 119.4(4) ? H10 C10 C9 . . 120.3(2) ? H10 C10 C11 . . 120.3(3) ? N1 C1 S1 . . 114.4(3) ? N2 C1 S1 . . 119.6(3) ? N2 C1 N1 . . 126.0(3) ? C11 C12 F2 . . 118.8(5) ? C13 C12 F2 . . 117.0(5) ? C13 C12 C11 . . 124.3(4) ? C7 C6 C5 . . 117.6(4) ? H6 C6 C5 . . 121.2(2) ? H6 C6 C7 . . 121.2(2) ? C12 C13 C14 . . 116.3(4) ? H13 C13 C14 . . 121.9(3) ? H13 C13 C12 . . 121.9(3) ? H18a C18 C17 . . 109.5 ? H18b C18 C17 . . 109.5 ? H18b C18 H18a . . 109.5 ? H18c C18 C17 . . 109.5 ? H18c C18 H18a . . 109.5 ? H18c C18 H18b . . 109.5 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Zn1 O1 . 1.977(3) yes Zn1 O3 . 1.954(2) yes Zn1 N1 . 2.038(3) yes Zn1 N3 . 2.045(3) yes S2 C8 . 1.751(3) ? S2 C14 . 1.729(4) ? S1 C7 . 1.744(4) ? S1 C1 . 1.757(4) ? O1 C15 . 1.272(5) yes O3 C17 . 1.270(4) yes N1 C2 . 1.397(5) ? N1 C1 . 1.319(4) ? N3 C8 . 1.330(4) ? N3 C9 . 1.395(4) ? F1 C5 . 1.343(5) ? F2 C12 . 1.361(6) ? O4 C17 . 1.224(5) yes O2 C15 . 1.262(5) yes N2 H2a . 0.8600 ? N2 H2b . 0.8600 ? N2 C1 . 1.306(5) ? N4 H4a . 0.8600 ? N4 H4b . 0.8600 ? N4 C8 . 1.312(5) ? C17 C18 . 1.487(6) ? C9 C14 . 1.403(5) ? C9 C10 . 1.383(5) ? C2 C3 . 1.377(5) ? C2 C7 . 1.399(5) ? C16 H16a . 0.9600 ? C16 H16b . 0.9600 ? C16 H16c . 0.9600 ? C16 C15 . 1.503(6) ? C5 C4 . 1.392(7) ? C5 C6 . 1.369(7) ? C14 C13 . 1.386(6) ? C4 H4 . 0.9300 ? C4 C3 . 1.387(6) ? C3 H3 . 0.9300 ? C7 C6 . 1.386(6) ? C11 H11 . 0.9300 ? C11 C10 . 1.383(6) ? C11 C12 . 1.371(8) ? C10 H10 . 0.9300 ? C12 C13 . 1.358(8) ? C6 H6 . 0.9300 ? C13 H13 . 0.9300 ? C18 H18a . 0.9600 ? C18 H18b . 0.9600 ? C18 H18c . 0.9600 ? loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Cg1 Cg3 3.7559(19) . 1_555 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag N2 H2B O4 . . 2_665 0.860(4) 1.974(5) 2.806(5) 162.2(4) yes N4 H4B F2 . . 4_564 0.860(4) 2.438(6) 2.910(6) 115.2(4) yes N4 H4B O2 . . 4_565 0.860(4) 2.067(4) 2.890(4) 160.0(4) yes C18 H18B Cg6 ? ? 1_554 0.960(19) 2.972(19) 3.565(5) 121.1(13) yes C17 O4 Cg1 . . 1_555 1.224(5) 3.075(4) 3.234(4) 86.2(2) yes 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag Zn1 O1 C15 O2 . . . . -11.6(3) ? Zn1 O1 C15 C16 . . . . 168.2(3) ? Zn1 O3 C17 O4 . . . . -7.8(3) ? Zn1 O3 C17 C18 . . . . 174.0(3) ? Zn1 N1 C2 C3 . . . . 4.9(4) ? Zn1 N1 C2 C7 . . . . -176.3(3) ? Zn1 N1 C1 S1 . . . . 176.9(2) ? Zn1 N1 C1 N2 . . . . -3.4(3) ? Zn1 N3 C8 S2 . . . . 164.4(2) ? Zn1 N3 C8 N4 . . . . -15.8(3) ? Zn1 N3 C9 C14 . . . . -163.0(3) ? Zn1 N3 C9 C10 . . . . 15.9(4) ? S2 C8 N3 C9 . . . . -0.2(3) ? S2 C14 C9 N3 . . . . -1.5(3) ? S2 C14 C9 C10 . . . . 179.5(3) ? S2 C14 C13 C12 . . . . 180.0(6) ? S1 C7 C2 N1 . . . . -0.5(3) ? S1 C7 C2 C3 . . . . 178.4(3) ? S1 C7 C6 C5 . . . . -177.2(4) ? S1 C1 N1 C2 . . . . 0.7(3) ? N1 C2 C3 C4 . . . . 178.3(4) ? N1 C2 C7 C6 . . . . -178.1(3) ? N1 C1 S1 C7 . . . . -0.8(3) ? N3 C8 S2 C14 . . . . -0.5(3) ? N3 C9 C14 C13 . . . . 178.4(4) ? N3 C9 C10 C11 . . . . -179.2(5) ? F1 C5 C4 C3 . . . . -178.9(4) ? F1 C5 C6 C7 . . . . 179.2(4) ? F2 C12 C11 C10 . . . . 177.4(6) ? F2 C12 C13 C14 . . . . -178.3(6) ? N2 C1 S1 C7 . . . . 179.5(3) ? N2 C1 N1 C2 . . . . -179.7(4) ? N4 C8 S2 C14 . . . . 179.6(4) ? N4 C8 N3 C9 . . . . 179.6(4) ? C8 S2 C14 C9 . . . . 1.1(2) ? C8 S2 C14 C13 . . . . -178.8(4) ? C8 N3 C9 C14 . . . . 1.1(3) ? C8 N3 C9 C10 . . . . -180.0(3) ? C9 C14 C13 C12 . . . . 0.1(5) ? C9 C10 C11 C12 . . . . 1.6(6) ? C2 C3 C4 C5 . . . . -0.5(5) ? C2 C7 S1 C1 . . . . 0.7(3) ? C2 C7 C6 C5 . . . . 0.0(4) ? C14 C9 C10 C11 . . . . -0.3(5) ? C14 C13 C12 C11 . . . . 1.3(8) ? C4 C5 C6 C7 . . . . -1.0(6) ? C4 C3 C2 C7 . . . . -0.5(5) ? C3 C2 N1 C1 . . . . -178.9(4) ? C3 C2 C7 C6 . . . . 0.7(4) ? C3 C4 C5 C6 . . . . 1.2(6) ? C7 C2 N1 C1 . . . . -0.1(4) ? C10 C9 C14 C13 . . . . -0.6(5) ? C10 C11 C12 C13 . . . . -2.3(7) ? C1 S1 C7 C6 . . . . 178.1(3) ?