#------------------------------------------------------------------------------ #$Date: 2021-04-29 06:43:10 +0300 (Thu, 29 Apr 2021) $ #$Revision: 264678 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/06/06/7060616.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_7060616 loop_ _publ_author_name 'Bera, Pradip' 'Aher, Abhishek' 'Brand\~ao, Paula' 'Manna, Sunil' 'Bhattacharyya, Indranil' 'Mondal, Gopinath' 'Jana, Abhimanyu' 'Santra, Ananyakumari' 'Bera, Pulakesh' _publ_section_title ; Anticancer activity, DNA binding and docking study of M(II)-complexes (M=Zn, Cu and Ni) derived from a new pyrazine-thiazole ligand: Synthesis, structure and DFT ; _journal_name_full 'New Journal of Chemistry' _journal_paper_doi 10.1039/D0NJ05883A _journal_year 2021 _chemical_formula_sum 'C32 H22 N12 S2 Zn' _chemical_formula_weight 704.10 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2013 _audit_update_record ; 2019-10-22 deposited with the CCDC. 2021-04-27 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 105.7720(10) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 37.6726(13) _cell_length_b 9.0541(3) _cell_length_c 18.5487(7) _cell_measurement_reflns_used 532 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 25.30 _cell_measurement_theta_min 2.97 _cell_volume 6088.6(4) _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _diffrn_ambient_temperature 150(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type CCD _diffrn_measurement_method 'omega and phi scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0551 _diffrn_reflns_av_unetI/netI 0.0446 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 46 _diffrn_reflns_limit_h_min -40 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 32360 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.398 _diffrn_reflns_theta_min 2.253 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 0.991 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_correction_T_min 0.6845 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour purple _exptl_crystal_density_diffrn 1.536 _exptl_crystal_description Block _exptl_crystal_F_000 2880 _exptl_crystal_size_max 0.380 _exptl_crystal_size_mid 0.160 _exptl_crystal_size_min 0.040 _refine_diff_density_max 0.494 _refine_diff_density_min -0.331 _refine_diff_density_rms 0.069 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 426 _refine_ls_number_reflns 6236 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.043 _refine_ls_R_factor_all 0.0557 _refine_ls_R_factor_gt 0.0347 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0318P)^2^+7.7637P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0743 _refine_ls_wR_factor_ref 0.0841 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4785 _reflns_number_total 6236 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0nj05883a2.cif _cod_data_source_block f_CCDC1 _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 7060616 _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 0.705 _shelx_estimated_absorpt_t_max 0.961 _shelxl_version_number 2013-4 _shelx_res_file ; TITL f.res in C2/c d=50mm t=20s CELL 0.71073 37.6726 9.0541 18.5487 90.000 105.772 90.000 ZERR 8.000 0.0013 0.0003 0.0007 0.000 0.001 0.000 LATT 7 SYMM -X, Y, 1/2-Z SFAC C H N S ZN UNIT 256 176 96 16 8 TEMP -123.140 SIZE 0.04 0.16 0.38 L.S. 100 ACTA BOND BOND $H HTAB FMAP 2 PLAN 20 WGHT 0.031800 7.763700 FVAR 0.16478 ZN 5 0.370377 0.313954 0.468470 11.00000 0.01234 0.01753 = 0.01935 -0.00084 0.00313 -0.00124 S1 4 0.281369 0.622010 0.491870 11.00000 0.02015 0.02650 = 0.03403 -0.00421 0.00784 0.00566 S2 4 0.473777 0.227451 0.655418 11.00000 0.01772 0.03180 = 0.02521 0.00729 -0.00349 -0.00333 N1 3 0.369015 0.099528 0.407851 11.00000 0.01713 0.01886 = 0.01819 0.00149 0.00396 -0.00142 N2 3 0.358830 -0.181838 0.344430 11.00000 0.03806 0.02212 = 0.03214 -0.00481 0.01099 -0.00147 N3 3 0.315533 0.247217 0.439416 11.00000 0.01513 0.02090 = 0.01832 0.00035 0.00294 0.00057 N4 3 0.289737 0.343140 0.450872 11.00000 0.01470 0.02321 = 0.02665 -0.00172 0.00573 0.00102 N5 3 0.343526 0.488735 0.508183 11.00000 0.01551 0.01844 = 0.01829 -0.00203 0.00465 -0.00131 N6 3 0.530573 0.858033 0.678358 11.00000 0.02981 0.04928 = 0.05204 -0.01291 0.00620 -0.01046 N7 3 0.360764 0.433562 0.354787 11.00000 0.01908 0.01576 = 0.02132 -0.00272 0.00454 -0.00035 N8 3 0.362969 0.555525 0.217932 11.00000 0.03132 0.03037 = 0.02463 0.00464 0.00702 0.00707 N9 3 0.421877 0.377192 0.460789 11.00000 0.01480 0.01833 = 0.01824 -0.00078 0.00143 -0.00115 N10 3 0.451711 0.345936 0.519821 11.00000 0.01469 0.02489 = 0.01938 0.00182 0.00037 -0.00060 N11 3 0.406389 0.228283 0.571296 11.00000 0.01656 0.01786 = 0.01840 0.00136 0.00306 -0.00099 N12 3 0.254558 -0.174397 0.704917 11.00000 0.04046 0.06235 = 0.03902 0.00123 0.01185 -0.01979 C1 1 0.396291 0.027454 0.390784 11.00000 0.02173 0.02688 = 0.02494 0.00040 0.00730 0.00071 AFIX 43 H1 2 0.419870 0.072702 0.400430 11.00000 -1.20000 AFIX 0 C2 1 0.391198 -0.112376 0.359195 11.00000 0.03264 0.02546 = 0.03152 -0.00254 0.01256 0.00491 AFIX 43 H2 2 0.411433 -0.160218 0.347705 11.00000 -1.20000 AFIX 0 C3 1 0.331277 -0.108224 0.360396 11.00000 0.02796 0.02239 = 0.02665 -0.00206 0.00389 -0.00722 AFIX 43 H3 2 0.307728 -0.153977 0.349834 11.00000 -1.20000 AFIX 0 C4 1 0.335391 0.033657 0.392065 11.00000 0.02075 0.01787 = 0.01760 0.00184 0.00307 -0.00374 C5 1 0.305560 0.118859 0.408878 11.00000 0.01750 0.02192 = 0.02000 0.00120 0.00325 -0.00443 C6 1 0.266382 0.067366 0.388808 11.00000 0.02205 0.03426 = 0.04391 -0.00660 0.00819 -0.00998 AFIX 137 H6A 2 0.254859 0.097985 0.427843 11.00000 -1.50000 H6B 2 0.265704 -0.040556 0.384623 11.00000 -1.50000 H6C 2 0.252904 0.110920 0.340802 11.00000 -1.50000 AFIX 0 C7 1 0.307242 0.466851 0.483096 11.00000 0.01546 0.02295 = 0.01887 0.00285 0.00728 0.00332 C8 1 0.321639 0.719741 0.528409 11.00000 0.02718 0.02124 = 0.02456 -0.00352 0.00694 0.00176 AFIX 43 H8 2 0.322729 0.820499 0.543142 11.00000 -1.20000 AFIX 0 C9 1 0.351493 0.632615 0.533142 11.00000 0.02348 0.01813 = 0.01669 0.00019 0.00597 0.00241 C10 1 0.390281 0.680128 0.564105 11.00000 0.02240 0.02195 = 0.01749 -0.00450 0.00751 -0.00041 C11 1 0.415294 0.589553 0.613715 11.00000 0.02591 0.01801 = 0.02415 -0.00200 0.00863 -0.00159 AFIX 43 H11 2 0.407583 0.495991 0.627070 11.00000 -1.20000 AFIX 0 C12 1 0.451522 0.635391 0.643821 11.00000 0.02387 0.02621 = 0.02642 -0.00143 0.00268 0.00031 AFIX 43 H12 2 0.468425 0.574134 0.678403 11.00000 -1.20000 AFIX 0 C13 1 0.462962 0.771490 0.623109 11.00000 0.02431 0.02471 = 0.02981 -0.00932 0.00771 -0.00338 C14 1 0.438183 0.861625 0.573178 11.00000 0.03365 0.02172 = 0.03375 -0.00374 0.01007 -0.00557 AFIX 43 H14 2 0.446028 0.953984 0.558653 11.00000 -1.20000 AFIX 0 C15 1 0.401948 0.816312 0.544604 11.00000 0.02808 0.02241 = 0.02878 0.00262 0.00379 -0.00026 AFIX 43 H15 2 0.384876 0.879084 0.511286 11.00000 -1.20000 AFIX 0 C16 1 0.500862 0.819944 0.654062 11.00000 0.03061 0.02882 = 0.03571 -0.00650 0.00931 -0.00361 C17 1 0.330143 0.457825 0.300068 11.00000 0.01959 0.02175 = 0.02770 -0.00072 0.00410 0.00247 AFIX 43 H17 2 0.306928 0.433266 0.307757 11.00000 -1.20000 AFIX 0 C18 1 0.331407 0.518283 0.231965 11.00000 0.02276 0.03154 = 0.02568 0.00317 0.00056 0.00584 AFIX 43 H18 2 0.308961 0.533475 0.194208 11.00000 -1.20000 AFIX 0 C19 1 0.393433 0.535436 0.273871 11.00000 0.02432 0.02719 = 0.02170 0.00005 0.00897 0.00137 AFIX 43 H19 2 0.416469 0.563505 0.266387 11.00000 -1.20000 AFIX 0 C20 1 0.393033 0.475292 0.342655 11.00000 0.02029 0.01250 = 0.01979 -0.00153 0.00623 -0.00084 C21 1 0.426661 0.449771 0.403903 11.00000 0.01751 0.02237 = 0.01976 0.00070 0.00564 -0.00044 C22 1 0.463429 0.507253 0.400889 11.00000 0.02099 0.04645 = 0.03325 0.00878 0.00861 -0.00772 AFIX 137 H22A 2 0.466968 0.607148 0.421971 11.00000 -1.50000 H22B 2 0.464511 0.509958 0.348711 11.00000 -1.50000 H22C 2 0.482911 0.442335 0.430008 11.00000 -1.50000 AFIX 0 C23 1 0.440519 0.272230 0.572347 11.00000 0.01600 0.01759 = 0.01864 0.00092 0.00108 0.00036 C24 1 0.440002 0.144979 0.688500 11.00000 0.02371 0.02605 = 0.02181 0.00632 0.00197 -0.00319 AFIX 43 H24 2 0.444252 0.098804 0.736080 11.00000 -1.20000 AFIX 0 C25 1 0.406519 0.154852 0.637455 11.00000 0.02323 0.01633 = 0.01954 -0.00050 0.00393 0.00063 C26 1 0.372776 0.086288 0.648741 11.00000 0.02226 0.01915 = 0.01574 -0.00306 0.00391 -0.00124 C27 1 0.376025 -0.042447 0.691949 11.00000 0.02586 0.02360 = 0.02216 0.00150 0.00136 0.00038 AFIX 43 H27 2 0.399596 -0.086206 0.711628 11.00000 -1.20000 AFIX 0 C28 1 0.345365 -0.106522 0.706281 11.00000 0.03213 0.02376 = 0.02087 0.00325 0.00519 -0.00384 AFIX 43 H28 2 0.347955 -0.193039 0.736243 11.00000 -1.20000 AFIX 0 C29 1 0.310603 -0.044051 0.676714 11.00000 0.02792 0.02926 = 0.01881 -0.00429 0.00914 -0.00796 C30 1 0.306666 0.082595 0.632383 11.00000 0.02150 0.02932 = 0.02175 -0.00528 0.00517 -0.00015 AFIX 43 H30 2 0.282962 0.124422 0.611567 11.00000 -1.20000 AFIX 0 C31 1 0.337749 0.146968 0.618969 11.00000 0.02468 0.02019 = 0.01674 -0.00072 0.00259 -0.00029 AFIX 43 H31 2 0.335139 0.233598 0.589086 11.00000 -1.20000 AFIX 0 C32 1 0.278931 -0.114712 0.691953 11.00000 0.03233 0.03929 = 0.02469 0.00170 0.00495 -0.00849 HKLF 4 REM f.res in C2/c d=50mm t=20s REM R1 = 0.0347 for 4785 Fo > 4sig(Fo) and 0.0557 for all 6236 data REM 426 parameters refined using 0 restraints END WGHT 0.0315 7.8371 REM Instructions for potential hydrogen bonds EQIV $1 -x+1/2, -y+1/2, -z+1 HTAB C6 S1_$1 EQIV $2 x, -y, z-1/2 HTAB C6 N12_$2 REM Highest difference peak 0.494, deepest hole -0.331, 1-sigma level 0.069 Q1 1 0.5000 1.0000 0.5000 10.50000 0.05 0.49 Q2 1 0.4831 0.8734 0.4683 11.00000 0.05 0.45 Q3 1 0.3413 0.2541 0.4533 11.00000 0.05 0.34 Q4 1 0.3706 0.0412 0.6822 11.00000 0.05 0.33 Q5 1 0.3045 0.6627 0.5222 11.00000 0.05 0.33 Q6 1 0.4031 0.6145 0.5695 11.00000 0.05 0.32 Q7 1 0.4570 0.2256 0.6063 11.00000 0.05 0.31 Q8 1 0.2945 0.5270 0.4855 11.00000 0.05 0.31 Q9 1 0.2866 0.0853 0.4021 11.00000 0.05 0.30 Q10 1 0.4629 0.5814 0.3603 11.00000 0.05 0.30 Q11 1 0.2658 0.0033 0.4169 11.00000 0.05 0.28 Q12 1 0.3305 -0.0219 0.3669 11.00000 0.05 0.28 Q13 1 0.3214 0.0839 0.3886 11.00000 0.05 0.28 Q14 1 0.3468 0.5592 0.5214 11.00000 0.05 0.28 Q15 1 0.4512 0.7681 0.5792 11.00000 0.05 0.28 Q16 1 0.4230 0.1261 0.6573 11.00000 0.05 0.27 Q17 1 0.3788 0.0879 0.3793 11.00000 0.05 0.26 Q18 1 0.3517 0.0606 0.4010 11.00000 0.05 0.26 Q19 1 0.5133 1.0017 0.5669 11.00000 0.05 0.26 Q20 1 0.3994 0.3576 0.4865 11.00000 0.05 0.26 ; _shelx_res_checksum 73438 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 Zn Zn 0.37038(2) 0.31395(3) 0.46847(2) 0.01664(8) Uani 1 1 d . . . . . S1 S 0.28137(2) 0.62201(8) 0.49187(4) 0.02680(16) Uani 1 1 d . . . . . S2 S 0.47378(2) 0.22745(8) 0.65542(4) 0.02673(16) Uani 1 1 d . . . . . N1 N 0.36902(5) 0.0995(2) 0.40785(11) 0.0182(4) Uani 1 1 d . . . . . N2 N 0.35883(6) -0.1818(2) 0.34443(13) 0.0305(5) Uani 1 1 d . . . . . N3 N 0.31553(5) 0.2472(2) 0.43942(11) 0.0184(4) Uani 1 1 d . . . . . N4 N 0.28974(5) 0.3431(2) 0.45087(12) 0.0215(5) Uani 1 1 d . . . . . N5 N 0.34353(5) 0.4887(2) 0.50818(11) 0.0174(4) Uani 1 1 d . . . . . N6 N 0.53057(7) 0.8580(3) 0.67836(16) 0.0447(7) Uani 1 1 d . . . . . N7 N 0.36076(5) 0.4336(2) 0.35479(11) 0.0189(5) Uani 1 1 d . . . . . N8 N 0.36297(6) 0.5555(3) 0.21793(12) 0.0289(5) Uani 1 1 d . . . . . N9 N 0.42188(5) 0.3772(2) 0.46079(11) 0.0177(4) Uani 1 1 d . . . . . N10 N 0.45171(5) 0.3459(2) 0.51982(11) 0.0205(5) Uani 1 1 d . . . . . N11 N 0.40639(5) 0.2283(2) 0.57130(11) 0.0179(4) Uani 1 1 d . . . . . N12 N 0.25456(7) -0.1744(3) 0.70492(15) 0.0471(7) Uani 1 1 d . . . . . C1 C 0.39629(7) 0.0275(3) 0.39078(14) 0.0243(6) Uani 1 1 d . . . . . H1 H 0.4199 0.0727 0.4004 0.029 Uiso 1 1 calc R U . . . C2 C 0.39120(8) -0.1124(3) 0.35920(16) 0.0291(6) Uani 1 1 d . . . . . H2 H 0.4114 -0.1602 0.3477 0.035 Uiso 1 1 calc R U . . . C3 C 0.33128(7) -0.1082(3) 0.36040(15) 0.0264(6) Uani 1 1 d . . . . . H3 H 0.3077 -0.1540 0.3498 0.032 Uiso 1 1 calc R U . . . C4 C 0.33539(7) 0.0337(3) 0.39207(13) 0.0192(5) Uani 1 1 d . . . . . C5 C 0.30556(6) 0.1189(3) 0.40888(14) 0.0202(5) Uani 1 1 d . . . . . C6 C 0.26638(7) 0.0674(3) 0.38881(17) 0.0336(7) Uani 1 1 d . . . . . H6A H 0.2549 0.0980 0.4278 0.050 Uiso 1 1 calc R U . . . H6B H 0.2657 -0.0406 0.3846 0.050 Uiso 1 1 calc R U . . . H6C H 0.2529 0.1109 0.3408 0.050 Uiso 1 1 calc R U . . . C7 C 0.30724(6) 0.4669(3) 0.48310(13) 0.0186(5) Uani 1 1 d . . . . . C8 C 0.32164(7) 0.7197(3) 0.52841(14) 0.0243(6) Uani 1 1 d . . . . . H8 H 0.3227 0.8205 0.5431 0.029 Uiso 1 1 calc R U . . . C9 C 0.35149(7) 0.6326(3) 0.53314(13) 0.0193(5) Uani 1 1 d . . . . . C10 C 0.39028(7) 0.6801(3) 0.56410(14) 0.0202(5) Uani 1 1 d . . . . . C11 C 0.41529(7) 0.5896(3) 0.61371(14) 0.0223(6) Uani 1 1 d . . . . . H11 H 0.4076 0.4960 0.6271 0.027 Uiso 1 1 calc R U . . . C12 C 0.45152(7) 0.6354(3) 0.64382(15) 0.0263(6) Uani 1 1 d . . . . . H12 H 0.4684 0.5741 0.6784 0.032 Uiso 1 1 calc R U . . . C13 C 0.46296(7) 0.7715(3) 0.62311(15) 0.0262(6) Uani 1 1 d . . . . . C14 C 0.43818(8) 0.8616(3) 0.57318(16) 0.0295(6) Uani 1 1 d . . . . . H14 H 0.4460 0.9540 0.5587 0.035 Uiso 1 1 calc R U . . . C15 C 0.40195(7) 0.8163(3) 0.54460(15) 0.0272(6) Uani 1 1 d . . . . . H15 H 0.3849 0.8791 0.5113 0.033 Uiso 1 1 calc R U . . . C16 C 0.50086(8) 0.8199(3) 0.65406(16) 0.0317(7) Uani 1 1 d . . . . . C17 C 0.33014(7) 0.4578(3) 0.30007(15) 0.0235(6) Uani 1 1 d . . . . . H17 H 0.3069 0.4333 0.3078 0.028 Uiso 1 1 calc R U . . . C18 C 0.33141(7) 0.5183(3) 0.23196(15) 0.0278(6) Uani 1 1 d . . . . . H18 H 0.3090 0.5335 0.1942 0.033 Uiso 1 1 calc R U . . . C19 C 0.39343(7) 0.5354(3) 0.27387(14) 0.0239(6) Uani 1 1 d . . . . . H19 H 0.4165 0.5635 0.2664 0.029 Uiso 1 1 calc R U . . . C20 C 0.39303(7) 0.4753(3) 0.34265(14) 0.0174(5) Uani 1 1 d . . . . . C21 C 0.42666(6) 0.4498(3) 0.40390(14) 0.0198(5) Uani 1 1 d . . . . . C22 C 0.46343(7) 0.5073(3) 0.40089(16) 0.0333(7) Uani 1 1 d . . . . . H22A H 0.4670 0.6071 0.4220 0.050 Uiso 1 1 calc R U . . . H22B H 0.4645 0.5100 0.3487 0.050 Uiso 1 1 calc R U . . . H22C H 0.4829 0.4423 0.4300 0.050 Uiso 1 1 calc R U . . . C23 C 0.44052(6) 0.2722(3) 0.57235(14) 0.0181(5) Uani 1 1 d . . . . . C24 C 0.44000(7) 0.1450(3) 0.68850(15) 0.0247(6) Uani 1 1 d . . . . . H24 H 0.4443 0.0988 0.7361 0.030 Uiso 1 1 calc R U . . . C25 C 0.40652(7) 0.1549(3) 0.63745(14) 0.0201(6) Uani 1 1 d . . . . . C26 C 0.37278(7) 0.0863(3) 0.64874(13) 0.0193(5) Uani 1 1 d . . . . . C27 C 0.37603(7) -0.0424(3) 0.69195(14) 0.0249(6) Uani 1 1 d . . . . . H27 H 0.3996 -0.0862 0.7116 0.030 Uiso 1 1 calc R U . . . C28 C 0.34537(7) -0.1065(3) 0.70628(14) 0.0260(6) Uani 1 1 d . . . . . H28 H 0.3480 -0.1930 0.7362 0.031 Uiso 1 1 calc R U . . . C29 C 0.31060(7) -0.0441(3) 0.67671(14) 0.0248(6) Uani 1 1 d . . . . . C30 C 0.30667(7) 0.0826(3) 0.63238(14) 0.0243(6) Uani 1 1 d . . . . . H30 H 0.2830 0.1244 0.6116 0.029 Uiso 1 1 calc R U . . . C31 C 0.33775(7) 0.1470(3) 0.61897(14) 0.0211(6) Uani 1 1 d . . . . . H31 H 0.3351 0.2336 0.5891 0.025 Uiso 1 1 calc R U . . . C32 C 0.27893(8) -0.1147(3) 0.69195(16) 0.0327(7) Uani 1 1 d . . . . . 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 Zn 0.01234(14) 0.01753(15) 0.01935(16) -0.00084(12) 0.00313(11) -0.00124(12) S1 0.0201(3) 0.0265(4) 0.0340(4) -0.0042(3) 0.0078(3) 0.0057(3) S2 0.0177(3) 0.0318(4) 0.0252(4) 0.0073(3) -0.0035(3) -0.0033(3) N1 0.0171(10) 0.0189(11) 0.0182(11) 0.0015(9) 0.0040(8) -0.0014(9) N2 0.0381(14) 0.0221(12) 0.0321(14) -0.0048(11) 0.0110(11) -0.0015(11) N3 0.0151(10) 0.0209(11) 0.0183(11) 0.0004(9) 0.0029(8) 0.0006(9) N4 0.0147(10) 0.0232(12) 0.0267(12) -0.0017(9) 0.0057(9) 0.0010(9) N5 0.0155(10) 0.0184(11) 0.0183(11) -0.0020(9) 0.0047(8) -0.0013(8) N6 0.0298(15) 0.0493(18) 0.0520(18) -0.0129(14) 0.0062(13) -0.0105(13) N7 0.0191(11) 0.0158(11) 0.0213(11) -0.0027(9) 0.0045(9) -0.0003(9) N8 0.0313(13) 0.0304(13) 0.0246(13) 0.0046(10) 0.0070(10) 0.0071(11) N9 0.0148(10) 0.0183(11) 0.0182(11) -0.0008(9) 0.0014(8) -0.0011(8) N10 0.0147(10) 0.0249(12) 0.0194(11) 0.0018(9) 0.0004(8) -0.0006(9) N11 0.0166(10) 0.0179(11) 0.0184(11) 0.0014(9) 0.0031(8) -0.0010(8) N12 0.0405(15) 0.062(2) 0.0390(16) 0.0012(14) 0.0118(13) -0.0198(15) C1 0.0217(13) 0.0269(15) 0.0249(15) 0.0004(12) 0.0073(11) 0.0007(11) C2 0.0326(16) 0.0255(15) 0.0315(16) -0.0025(13) 0.0126(13) 0.0049(12) C3 0.0280(14) 0.0224(14) 0.0267(15) -0.0021(12) 0.0039(12) -0.0072(12) C4 0.0208(13) 0.0179(13) 0.0176(13) 0.0018(10) 0.0031(10) -0.0037(10) C5 0.0175(12) 0.0219(13) 0.0200(13) 0.0012(11) 0.0032(10) -0.0044(11) C6 0.0221(14) 0.0343(17) 0.0439(19) -0.0066(14) 0.0082(13) -0.0100(13) C7 0.0155(12) 0.0230(14) 0.0189(13) 0.0028(11) 0.0073(10) 0.0033(10) C8 0.0272(14) 0.0212(14) 0.0246(14) -0.0035(11) 0.0069(11) 0.0018(11) C9 0.0235(13) 0.0181(13) 0.0167(13) 0.0002(10) 0.0060(10) 0.0024(10) C10 0.0224(13) 0.0219(13) 0.0175(13) -0.0045(11) 0.0075(10) -0.0004(11) C11 0.0259(14) 0.0180(13) 0.0241(14) -0.0020(11) 0.0086(11) -0.0016(11) C12 0.0239(14) 0.0262(15) 0.0264(15) -0.0014(12) 0.0027(11) 0.0003(11) C13 0.0243(14) 0.0247(15) 0.0298(15) -0.0093(12) 0.0077(12) -0.0034(11) C14 0.0336(16) 0.0217(14) 0.0337(16) -0.0037(12) 0.0101(13) -0.0056(12) C15 0.0281(14) 0.0224(14) 0.0288(15) 0.0026(12) 0.0038(12) -0.0003(12) C16 0.0306(16) 0.0288(16) 0.0357(17) -0.0065(13) 0.0093(13) -0.0036(13) C17 0.0196(13) 0.0218(14) 0.0277(15) -0.0007(12) 0.0041(11) 0.0025(11) C18 0.0228(14) 0.0315(16) 0.0257(15) 0.0032(12) 0.0006(12) 0.0058(12) C19 0.0243(14) 0.0272(15) 0.0217(14) 0.0000(12) 0.0090(11) 0.0014(11) C20 0.0203(13) 0.0125(12) 0.0198(13) -0.0015(10) 0.0062(10) -0.0008(10) C21 0.0175(12) 0.0224(14) 0.0198(13) 0.0007(11) 0.0056(10) -0.0004(10) C22 0.0210(14) 0.0464(19) 0.0332(17) 0.0088(14) 0.0086(12) -0.0077(13) C23 0.0160(12) 0.0176(13) 0.0186(13) 0.0009(10) 0.0011(10) 0.0004(10) C24 0.0237(14) 0.0261(15) 0.0218(14) 0.0063(11) 0.0020(11) -0.0032(11) C25 0.0232(13) 0.0163(13) 0.0195(13) -0.0005(10) 0.0039(11) 0.0006(10) C26 0.0223(13) 0.0191(13) 0.0157(13) -0.0031(10) 0.0039(10) -0.0012(10) C27 0.0259(14) 0.0236(14) 0.0222(14) 0.0015(11) 0.0014(11) 0.0004(11) C28 0.0321(15) 0.0238(15) 0.0209(14) 0.0032(11) 0.0052(12) -0.0038(12) C29 0.0279(14) 0.0293(15) 0.0188(14) -0.0043(12) 0.0091(11) -0.0080(12) C30 0.0215(13) 0.0293(15) 0.0217(14) -0.0053(12) 0.0052(11) -0.0002(11) C31 0.0247(13) 0.0202(14) 0.0167(13) -0.0007(10) 0.0026(10) -0.0003(11) C32 0.0323(16) 0.0393(18) 0.0247(15) 0.0017(13) 0.0049(13) -0.0085(14) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N9 Zn N3 161.69(8) . . ? N9 Zn N5 111.34(8) . . ? N3 Zn N5 76.82(8) . . ? N9 Zn N11 77.54(8) . . ? N3 Zn N11 117.76(8) . . ? N5 Zn N11 101.89(8) . . ? N9 Zn N1 95.72(8) . . ? N3 Zn N1 74.45(8) . . ? N5 Zn N1 151.21(7) . . ? N11 Zn N1 93.17(7) . . ? N9 Zn N7 73.98(7) . . ? N3 Zn N7 90.08(7) . . ? N5 Zn N7 89.77(7) . . ? N11 Zn N7 151.49(7) . . ? N1 Zn N7 88.37(7) . . ? C8 S1 C7 89.75(12) . . ? C24 S2 C23 89.58(12) . . ? C1 N1 C4 118.1(2) . . ? C1 N1 Zn 129.32(17) . . ? C4 N1 Zn 112.46(16) . . ? C2 N2 C3 116.3(2) . . ? C5 N3 N4 120.2(2) . . ? C5 N3 Zn 121.40(16) . . ? N4 N3 Zn 118.37(15) . . ? C7 N4 N3 108.29(19) . . ? C7 N5 C9 111.4(2) . . ? C7 N5 Zn 108.01(16) . . ? C9 N5 Zn 137.55(16) . . ? C17 N7 C20 117.4(2) . . ? C17 N7 Zn 131.43(17) . . ? C20 N7 Zn 111.03(15) . . ? C18 N8 C19 116.1(2) . . ? C21 N9 N10 119.4(2) . . ? C21 N9 Zn 122.53(16) . . ? N10 N9 Zn 118.05(15) . . ? C23 N10 N9 109.41(19) . . ? C23 N11 C25 110.8(2) . . ? C23 N11 Zn 106.00(15) . . ? C25 N11 Zn 143.01(16) . . ? N1 C1 C2 121.5(2) . . ? N1 C1 H1 119.2 . . ? C2 C1 H1 119.2 . . ? N2 C2 C1 122.1(3) . . ? N2 C2 H2 118.9 . . ? C1 C2 H2 118.9 . . ? N2 C3 C4 123.1(2) . . ? N2 C3 H3 118.4 . . ? C4 C3 H3 118.4 . . ? N1 C4 C3 118.9(2) . . ? N1 C4 C5 116.6(2) . . ? C3 C4 C5 124.6(2) . . ? N3 C5 C4 114.5(2) . . ? N3 C5 C6 122.3(2) . . ? C4 C5 C6 123.0(2) . . ? C5 C6 H6A 109.5 . . ? C5 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C5 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? N5 C7 N4 127.4(2) . . ? N5 C7 S1 113.20(18) . . ? N4 C7 S1 119.38(17) . . ? C9 C8 S1 110.6(2) . . ? C9 C8 H8 124.7 . . ? S1 C8 H8 124.7 . . ? C8 C9 N5 115.1(2) . . ? C8 C9 C10 124.7(2) . . ? N5 C9 C10 120.2(2) . . ? C15 C10 C11 119.3(2) . . ? C15 C10 C9 120.4(2) . . ? C11 C10 C9 120.3(2) . . ? C12 C11 C10 120.3(2) . . ? C12 C11 H11 119.9 . . ? C10 C11 H11 119.9 . . ? C11 C12 C13 119.8(3) . . ? C11 C12 H12 120.1 . . ? C13 C12 H12 120.1 . . ? C14 C13 C12 120.1(2) . . ? C14 C13 C16 119.8(3) . . ? C12 C13 C16 120.1(3) . . ? C15 C14 C13 119.7(3) . . ? C15 C14 H14 120.2 . . ? C13 C14 H14 120.2 . . ? C14 C15 C10 120.8(3) . . ? C14 C15 H15 119.6 . . ? C10 C15 H15 119.6 . . ? N6 C16 C13 179.9(4) . . ? N7 C17 C18 121.4(2) . . ? N7 C17 H17 119.3 . . ? C18 C17 H17 119.3 . . ? N8 C18 C17 122.1(2) . . ? N8 C18 H18 118.9 . . ? C17 C18 H18 118.9 . . ? N8 C19 C20 123.0(2) . . ? N8 C19 H19 118.5 . . ? C20 C19 H19 118.5 . . ? N7 C20 C19 119.8(2) . . ? N7 C20 C21 116.9(2) . . ? C19 C20 C21 123.2(2) . . ? N9 C21 C20 115.3(2) . . ? N9 C21 C22 122.8(2) . . ? C20 C21 C22 121.9(2) . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? N10 C23 N11 128.8(2) . . ? N10 C23 S2 117.67(17) . . ? N11 C23 S2 113.48(18) . . ? C25 C24 S2 111.0(2) . . ? C25 C24 H24 124.5 . . ? S2 C24 H24 124.5 . . ? C24 C25 N11 115.2(2) . . ? C24 C25 C26 123.0(2) . . ? N11 C25 C26 121.8(2) . . ? C31 C26 C27 118.7(2) . . ? C31 C26 C25 122.3(2) . . ? C27 C26 C25 119.0(2) . . ? C28 C27 C26 120.8(2) . . ? C28 C27 H27 119.6 . . ? C26 C27 H27 119.6 . . ? C27 C28 C29 119.9(2) . . ? C27 C28 H28 120.0 . . ? C29 C28 H28 120.0 . . ? C28 C29 C30 120.2(2) . . ? C28 C29 C32 118.7(2) . . ? C30 C29 C32 121.1(2) . . ? C31 C30 C29 119.4(2) . . ? C31 C30 H30 120.3 . . ? C29 C30 H30 120.3 . . ? C30 C31 C26 121.0(2) . . ? C30 C31 H31 119.5 . . ? C26 C31 H31 119.5 . . ? N12 C32 C29 177.8(3) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn N9 2.065(2) . ? Zn N3 2.0782(19) . ? Zn N5 2.115(2) . ? Zn N11 2.162(2) . ? Zn N1 2.237(2) . ? Zn N7 2.310(2) . ? S1 C8 1.728(3) . ? S1 C7 1.743(2) . ? S2 C24 1.726(3) . ? S2 C23 1.749(2) . ? N1 C1 1.326(3) . ? N1 C4 1.358(3) . ? N2 C2 1.333(3) . ? N2 C3 1.333(3) . ? N3 C5 1.303(3) . ? N3 N4 1.362(3) . ? N4 C7 1.354(3) . ? N5 C7 1.334(3) . ? N5 C9 1.388(3) . ? N6 C16 1.140(3) . ? N7 C17 1.331(3) . ? N7 C20 1.349(3) . ? N8 C18 1.328(3) . ? N8 C19 1.334(3) . ? N9 C21 1.297(3) . ? N9 N10 1.369(3) . ? N10 C23 1.340(3) . ? N11 C23 1.341(3) . ? N11 C25 1.395(3) . ? N12 C32 1.146(3) . ? C1 C2 1.386(4) . ? C1 H1 0.9500 . ? C2 H2 0.9500 . ? C3 C4 1.403(3) . ? C3 H3 0.9500 . ? C4 C5 1.465(3) . ? C5 C6 1.495(3) . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C8 C9 1.357(3) . ? C8 H8 0.9500 . ? C9 C10 1.481(3) . ? C10 C15 1.390(4) . ? C10 C11 1.391(3) . ? C11 C12 1.390(3) . ? C11 H11 0.9500 . ? C12 C13 1.393(4) . ? C12 H12 0.9500 . ? C13 C14 1.388(4) . ? C13 C16 1.454(4) . ? C14 C15 1.385(4) . ? C14 H14 0.9500 . ? C15 H15 0.9500 . ? C17 C18 1.389(4) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C19 C20 1.391(3) . ? C19 H19 0.9500 . ? C20 C21 1.472(3) . ? C21 C22 1.495(3) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C24 C25 1.359(3) . ? C24 H24 0.9500 . ? C25 C26 1.480(3) . ? C26 C31 1.397(3) . ? C26 C27 1.401(3) . ? C27 C28 1.381(4) . ? C27 H27 0.9500 . ? C28 C29 1.395(4) . ? C28 H28 0.9500 . ? C29 C30 1.395(4) . ? C29 C32 1.448(4) . ? C30 C31 1.390(3) . ? C30 H30 0.9500 . ? C31 H31 0.9500 . ?