#------------------------------------------------------------------------------ #$Date: 2013-03-09 16:06:13 +0000 (Sat, 09 Mar 2013) $ #$Revision: 75302 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/53/2105316.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_2105316 loop_ _publ_author_name 'Dumitru, Florina' 'Legrand, Yves-Marie' 'Barboiu, Mihail' 'van der Lee, Arie' _publ_section_title ; Weak intermolecular hydrogen and halogen interactions in an isomorphous halogen series of pseudoterpyridine Zn^II^ complexes ; _journal_coeditor_code EB5021 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 43 _journal_page_last 54 _journal_volume 69 _journal_year 2013 _chemical_formula_moiety 'C38 H26 Br4 N6 Zn, 2(C F3 O3 S)' _chemical_formula_sum 'C40 H26 Br4 F6 N6 O6 S2 Zn' _chemical_formula_weight 1249.80 _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary other _cell_angle_alpha 83.959(6) _cell_angle_beta 88.508(5) _cell_angle_gamma 89.483(5) _cell_formula_units_Z 2 _cell_length_a 10.2631(6) _cell_length_b 10.4481(8) _cell_length_c 22.1315(17) _cell_measurement_reflns_used 4171 _cell_measurement_temperature 175 _cell_measurement_theta_max 32.7368 _cell_measurement_theta_min 1.8419 _cell_volume 2359.1(3) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) (compiled Jul 11 2012,15:38:31) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) (compiled Jul 11 2012,15:38:31) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) (compiled Jul 11 2012,15:38:31) ; _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_structure_solution 'Superflip (Palatinus & Chapuis, 2007)' _diffrn_ambient_temperature 175 _diffrn_detector_area_resol_mean 16.0143 _diffrn_measured_fraction_theta_full 0.983 _diffrn_measured_fraction_theta_max 0.904 _diffrn_measurement_device Area _diffrn_measurement_device_type 'Agilent Technologies, Gemini' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.000 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_number 39589 _diffrn_reflns_theta_full 25.037 _diffrn_reflns_theta_max 32.944 _diffrn_reflns_theta_min 1.851 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 4.071 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.91107 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) (compiled Jul 11 2012,15:38:31) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'yellow transparent' _exptl_crystal_density_diffrn 1.759 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 1224 _exptl_crystal_size_max 0.250 _exptl_crystal_size_mid 0.250 _exptl_crystal_size_min 0.050 _refine_diff_density_max 3.24 _refine_diff_density_min -1.45 _refine_ls_extinction_method None _refine_ls_goodness_of_fit_ref 1.1200 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 587 _refine_ls_number_reflns 15623 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1905 _refine_ls_R_factor_gt 0.0919 _refine_ls_shift/su_max 0.0004020 _refine_ls_shift/su_mean 0.0000118 _refine_ls_structure_factor_coef F _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 24.5 6.90 13.3 14.3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.1402 _refine_ls_wR_factor_gt 0.0928 _refine_ls_wR_factor_ref 0.0928 _reflns_number_gt 15623 _reflns_number_total 15623 _reflns_threshold_expression I>2.0\s(I) _journal_paper_doi 10.1107/S0108768112050434 _[local]_cod_data_source_file eb5021.cif _[local]_cod_data_source_block L33 _[local]_cod_cif_authors_sg_H-M 'P -1 ' _cod_depositor_comments ; The following automatic conversions were performed: '_atom_sites_solution_primary' value 'Other' changed to 'other' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26. Automatic conversion script Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius ; _cod_database_code 2105316 loop_ _symmetry_equiv_pos_as_xyz x,y,z -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_occupancy Zn Zn1 0.22569(7) 0.28049(7) 0.25101(3) 0.0236 Uani 1.0000 N N2 0.1976(5) 0.2655(5) 0.3425(2) 0.0212 Uani 1.0000 C C3 0.2470(6) 0.1630(6) 0.3764(3) 0.0241 Uani 1.0000 C C4 0.3209(6) 0.0737(6) 0.3411(3) 0.0242 Uani 1.0000 H H41 0.3562 -0.0016 0.3605 0.0299 Uiso 1.0000 N N5 0.3335(5) 0.1002(5) 0.2837(2) 0.0234 Uani 1.0000 C C6 0.3975(6) 0.0113(6) 0.2483(3) 0.0249 Uani 1.0000 C C7 0.3898(8) -0.1195(7) 0.2625(3) 0.0375 Uani 1.0000 H H71 0.3509 -0.1504 0.2993 0.0360 Uiso 1.0000 C C8 0.4524(9) -0.2015(7) 0.2263(4) 0.0508 Uani 1.0000 H H81 0.4400 -0.2895 0.2334 0.0576 Uiso 1.0000 C C9 0.5208(8) -0.1529(7) 0.1750(3) 0.0370 Uani 1.0000 Br Br10 0.59948(10) -0.26831(8) 0.12474(4) 0.0554 Uani 1.0000 C C11 0.5317(9) -0.0222(7) 0.1612(3) 0.0445 Uani 1.0000 H H111 0.5780 0.0088 0.1262 0.0492 Uiso 1.0000 C C12 0.4708(8) 0.0603(7) 0.1976(3) 0.0367 Uani 1.0000 H H121 0.4831 0.1486 0.1903 0.0402 Uiso 1.0000 C C13 0.2229(9) 0.1444(7) 0.4376(3) 0.0410 Uani 1.0000 H H131 0.2529 0.0717 0.4612 0.0387 Uiso 1.0000 H H141 0.1279 0.2255 0.5062 0.0387 Uiso 1.0000 C C14 0.1468(9) 0.2353(7) 0.4647(3) 0.0414 Uani 1.0000 C C15 0.0976(8) 0.3406(7) 0.4303(3) 0.0361 Uani 1.0000 H H151 0.0477 0.4038 0.4468 0.0540 Uiso 1.0000 C C16 0.1273(6) 0.3523(6) 0.3689(3) 0.0258 Uani 1.0000 C C17 0.0832(6) 0.4612(6) 0.3250(3) 0.0228 Uani 1.0000 H H171 0.0365 0.5309 0.3384 0.0286 Uiso 1.0000 N N18 0.1053(5) 0.4564(5) 0.2691(2) 0.0231 Uani 1.0000 C C19 0.0689(6) 0.5614(6) 0.2273(3) 0.0242 Uani 1.0000 C C20 0.0870(9) 0.6878(7) 0.2389(3) 0.0444 Uani 1.0000 H H201 0.1202 0.7079 0.2756 0.0548 Uiso 1.0000 C C21 0.0519(11) 0.7879(7) 0.1953(4) 0.0576 Uani 1.0000 H H211 0.0689 0.8723 0.2024 0.0607 Uiso 1.0000 C C22 -0.0019(8) 0.7615(7) 0.1425(3) 0.0359 Uani 1.0000 Br Br23 -0.05427(12) 0.89712(8) 0.08547(4) 0.0630 Uani 1.0000 C C24 -0.0246(8) 0.6356(7) 0.1309(3) 0.0386 Uani 1.0000 H H241 -0.0580 0.6180 0.0942 0.0395 Uiso 1.0000 C C25 0.0133(7) 0.5358(6) 0.1740(3) 0.0314 Uani 1.0000 H H251 -0.0065 0.4511 0.1686 0.0490 Uiso 1.0000 N N26 0.2246(5) 0.2895(5) 0.1586(2) 0.0210 Uani 1.0000 C C27 0.3214(6) 0.3558(6) 0.1282(3) 0.0245 Uani 1.0000 C C28 0.4163(6) 0.4133(6) 0.1658(3) 0.0241 Uani 1.0000 H H281 0.4813 0.4662 0.1476 0.0274 Uiso 1.0000 N N29 0.4004(5) 0.3964(5) 0.2233(2) 0.0228 Uani 1.0000 C C30 0.4956(6) 0.4464(6) 0.2599(3) 0.0235 Uani 1.0000 C C31 0.6237(7) 0.4611(8) 0.2424(3) 0.0389 Uani 1.0000 H H311 0.6541 0.4338 0.2061 0.0493 Uiso 1.0000 C C32 0.7112(7) 0.5125(8) 0.2797(4) 0.0433 Uani 1.0000 H H321 0.7974 0.5244 0.2665 0.0551 Uiso 1.0000 C C33 0.6674(7) 0.5523(8) 0.3342(3) 0.0352 Uani 1.0000 Br Br34 0.79101(8) 0.62348(10) 0.38345(4) 0.0580 Uani 1.0000 C C35 0.5431(7) 0.5357(8) 0.3534(3) 0.0417 Uani 1.0000 H H351 0.5152 0.5629 0.3906 0.0451 Uiso 1.0000 C C36 0.4550(7) 0.4829(7) 0.3164(3) 0.0352 Uani 1.0000 H H361 0.3698 0.4711 0.3303 0.0303 Uiso 1.0000 C C37 0.3264(7) 0.3659(7) 0.0644(3) 0.0332 Uani 1.0000 H H371 0.3906 0.4130 0.0427 0.0463 Uiso 1.0000 C C38 0.2290(8) 0.3079(8) 0.0339(3) 0.0416 Uani 1.0000 H H381 0.2272 0.3156 -0.0083 0.0462 Uiso 1.0000 C C39 0.1324(7) 0.2429(7) 0.0671(3) 0.0334 Uani 1.0000 H H391 0.0705 0.1979 0.0482 0.0663 Uiso 1.0000 C C40 0.1317(6) 0.2345(6) 0.1302(3) 0.0220 Uani 1.0000 C C41 0.0295(7) 0.1719(6) 0.1712(3) 0.0287 Uani 1.0000 H H411 -0.0437 0.1399 0.1550 0.0282 Uiso 1.0000 N N42 0.0435(5) 0.1671(5) 0.2271(2) 0.0245 Uani 1.0000 C C43 -0.0572(6) 0.1167(7) 0.2688(3) 0.0285 Uani 1.0000 C C44 -0.0239(6) 0.0328(6) 0.3181(3) 0.0267 Uani 1.0000 H H441 0.0622 0.0073 0.3242 0.0369 Uiso 1.0000 C C45 -0.1168(7) -0.0122(8) 0.3601(4) 0.0468 Uani 1.0000 H H451 -0.0939 -0.0680 0.3938 0.0639 Uiso 1.0000 C C46 -0.2442(8) 0.0323(9) 0.3523(4) 0.0456 Uani 1.0000 Br Br47 -0.37411(9) -0.03312(13) 0.40992(4) 0.0708 Uani 1.0000 C C48 -0.2785(8) 0.1133(9) 0.3033(4) 0.0524 Uani 1.0000 H H481 -0.3644 0.1416 0.2987 0.0741 Uiso 1.0000 C C49 -0.1835(7) 0.1587(8) 0.2614(4) 0.0455 Uani 1.0000 H H491 -0.2043 0.2175 0.2284 0.0612 Uiso 1.0000 S S50 0.17746(17) 0.72596(17) 0.42274(8) 0.0326 Uani 1.0000 O O51 0.0642(5) 0.6548(6) 0.4441(3) 0.0477 Uani 1.0000 O O52 0.2474(6) 0.6730(7) 0.3743(3) 0.0579 Uani 1.0000 O O53 0.1611(8) 0.8604(6) 0.4151(4) 0.0808 Uani 1.0000 C C54 0.2879(10) 0.7031(10) 0.4852(4) 0.0622 Uani 1.0000 F F55 0.2358(7) 0.7297(9) 0.5360(3) 0.1088 Uani 1.0000 F F56 0.3952(6) 0.7722(9) 0.4732(3) 0.1141 Uani 1.0000 F F57 0.3262(8) 0.5804(9) 0.4924(4) 0.1216 Uani 1.0000 S S58 0.72444(19) 0.34958(17) 0.07908(9) 0.0368 Uani 1.0000 O O59 0.6564(6) 0.4669(5) 0.0636(2) 0.0491 Uani 1.0000 O O60 0.6593(10) 0.2685(7) 0.1241(4) 0.1100 Uani 1.0000 O O61 0.8563(8) 0.3603(11) 0.0894(7) 0.1624 Uani 1.0000 C C62 0.7196(12) 0.2611(12) 0.0139(5) 0.0718 Uani 1.0000 F F63 0.7820(8) 0.1516(6) 0.0219(3) 0.1041 Uani 1.0000 F F64 0.7530(14) 0.3187(8) -0.0349(3) 0.1708 Uani 1.0000 F F65 0.5909(11) 0.2287(11) 0.0067(5) 0.1637 Uani 1.0000 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 0.0298(4) 0.0218(4) 0.0193(4) 0.0011(3) 0.0025(3) -0.0032(3) N2 0.022(3) 0.019(3) 0.021(3) 0.001(2) 0.004(2) 0.001(2) C3 0.020(3) 0.017(3) 0.035(4) 0.000(2) -0.006(3) -0.001(3) C4 0.019(3) 0.019(3) 0.035(4) 0.002(3) -0.007(3) 0.000(3) N5 0.026(3) 0.018(3) 0.026(3) 0.005(2) -0.001(2) -0.007(2) C6 0.023(3) 0.031(3) 0.021(3) 0.011(3) -0.001(3) -0.005(3) C7 0.058(5) 0.024(4) 0.028(4) -0.003(3) 0.019(3) 0.003(3) C8 0.075(6) 0.013(3) 0.062(5) 0.004(4) 0.026(5) -0.004(3) C9 0.055(5) 0.021(3) 0.034(4) 0.007(3) 0.009(3) -0.001(3) Br10 0.0803(7) 0.0313(4) 0.0537(5) 0.0142(4) 0.0294(5) -0.0083(4) C11 0.070(6) 0.027(4) 0.033(4) 0.010(4) 0.025(4) 0.005(3) C12 0.057(5) 0.019(3) 0.032(4) 0.002(3) 0.012(3) 0.002(3) C13 0.079(6) 0.025(4) 0.020(3) 0.014(4) -0.015(4) -0.009(3) C14 0.074(6) 0.023(4) 0.025(4) 0.009(4) 0.005(4) 0.000(3) C15 0.056(5) 0.036(4) 0.014(3) 0.008(3) 0.010(3) 0.002(3) C16 0.030(4) 0.018(3) 0.030(3) -0.004(3) 0.001(3) -0.003(3) C17 0.020(3) 0.018(3) 0.029(4) 0.002(3) -0.001(3) 0.000(2) N18 0.026(3) 0.018(3) 0.026(3) -0.002(2) 0.003(2) -0.004(2) C19 0.023(3) 0.018(3) 0.032(4) 0.007(3) -0.004(3) -0.007(3) C20 0.071(6) 0.033(4) 0.030(4) -0.009(4) -0.011(4) 0.000(3) C21 0.108(8) 0.019(4) 0.048(5) 0.004(4) -0.017(5) -0.008(3) C22 0.055(5) 0.026(4) 0.027(4) 0.008(3) -0.011(3) -0.004(3) Br23 0.1178(9) 0.0264(4) 0.0452(5) 0.0097(5) -0.0272(5) 0.0005(4) C24 0.058(5) 0.021(3) 0.040(4) 0.007(3) -0.020(4) -0.015(3) C25 0.045(4) 0.017(3) 0.034(4) 0.004(3) -0.005(3) -0.007(3) N26 0.024(3) 0.020(3) 0.019(3) 0.003(2) 0.000(2) -0.003(2) C27 0.025(3) 0.020(3) 0.027(3) 0.002(3) -0.003(3) 0.008(3) C28 0.024(3) 0.013(3) 0.035(4) -0.002(2) 0.001(3) -0.001(3) N29 0.020(3) 0.018(3) 0.031(3) 0.003(2) -0.007(2) -0.002(2) C30 0.027(3) 0.016(3) 0.028(3) 0.005(3) -0.004(3) -0.005(2) C31 0.029(4) 0.055(5) 0.036(4) -0.003(3) 0.007(3) -0.023(4) C32 0.024(4) 0.055(5) 0.053(5) 0.008(3) 0.010(3) -0.020(4) C33 0.024(4) 0.051(5) 0.033(4) -0.006(3) -0.006(3) -0.017(3) Br34 0.0368(4) 0.0834(7) 0.0617(6) -0.0130(4) 0.0012(4) -0.0436(5) C35 0.042(5) 0.050(5) 0.037(4) -0.006(4) 0.011(3) -0.024(4) C36 0.031(4) 0.036(4) 0.039(4) -0.010(3) 0.007(3) -0.008(3) C37 0.035(4) 0.037(4) 0.026(3) -0.001(3) 0.001(3) 0.003(3) C38 0.051(5) 0.053(5) 0.021(4) 0.006(4) -0.003(3) -0.004(3) C39 0.033(4) 0.039(4) 0.030(4) -0.007(3) 0.000(3) -0.011(3) C40 0.022(3) 0.032(3) 0.013(3) 0.005(3) 0.004(2) -0.006(2) C41 0.032(4) 0.023(3) 0.031(4) -0.006(3) 0.007(3) -0.003(3) N42 0.034(3) 0.019(3) 0.021(3) -0.002(2) 0.001(2) -0.004(2) C43 0.019(3) 0.037(4) 0.028(4) -0.004(3) 0.006(3) 0.002(3) C44 0.017(3) 0.025(3) 0.037(4) 0.000(3) -0.010(3) 0.007(3) C45 0.034(4) 0.054(5) 0.046(5) -0.001(4) -0.001(3) 0.029(4) C46 0.034(4) 0.059(5) 0.041(5) -0.010(4) 0.002(3) 0.009(4) Br47 0.0345(5) 0.1172(10) 0.0518(6) -0.0135(5) 0.0035(4) 0.0320(6) C48 0.034(4) 0.064(6) 0.056(5) 0.000(4) 0.000(4) 0.011(4) C49 0.038(4) 0.053(5) 0.041(5) 0.009(4) 0.006(3) 0.018(4) S50 0.0338(9) 0.0312(9) 0.0325(10) -0.0018(7) 0.0000(7) -0.0022(7) O51 0.037(3) 0.061(4) 0.048(3) -0.010(3) 0.011(2) -0.025(3) O52 0.050(4) 0.076(5) 0.050(4) -0.005(3) 0.015(3) -0.020(3) O53 0.094(5) 0.023(3) 0.123(7) 0.001(3) -0.011(5) 0.004(4) C54 0.073(7) 0.062(7) 0.048(6) -0.018(6) -0.016(5) 0.013(5) F55 0.097(5) 0.197(9) 0.040(3) -0.049(5) -0.001(3) -0.043(4) F56 0.058(4) 0.188(9) 0.096(5) -0.065(5) -0.009(4) -0.006(5) F57 0.120(6) 0.130(8) 0.103(6) 0.028(5) -0.017(5) 0.046(5) S58 0.0465(12) 0.0292(9) 0.0353(10) 0.0105(8) -0.0024(8) -0.0073(7) O59 0.069(4) 0.033(3) 0.042(3) 0.017(3) 0.026(3) 0.003(2) O60 0.184(10) 0.038(4) 0.097(6) 0.030(5) 0.074(6) 0.024(4) O61 0.048(5) 0.151(10) 0.316(17) 0.030(5) -0.065(7) -0.139(11) C62 0.086(8) 0.083(8) 0.049(6) 0.042(6) -0.010(5) -0.020(5) F63 0.146(7) 0.069(4) 0.105(5) 0.066(4) -0.023(5) -0.044(4) F64 0.363(17) 0.091(6) 0.048(4) 0.083(8) 0.067(7) 0.016(4) F65 0.149(8) 0.180(11) 0.189(11) 0.043(8) -0.084(8) -0.128(9) 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_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 2.3100 1.0200 1.5886 0.8650 20.8439 10.2075 0.5687 51.6512 0.2156 0.0033 0.0016 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.4930 0.3229 0.1402 0.0408 10.5109 26.1257 3.1424 57.7998 0.0030 0.0000 0.0000 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 12.2126 3.1322 2.0125 1.1663 0.0057 9.8933 28.9975 0.5826 -11.5290 0.0061 0.0033 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 3.0485 2.2868 1.5463 0.8670 13.2771 5.7011 0.3239 32.9089 0.2508 0.0106 0.0060 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Br 17.1789 5.2358 5.6377 3.9851 2.1723 16.5796 0.2609 41.4328 2.9557 -0.2901 2.4595 'International Tables Vol C 4.2.6.8 and 6.1.1.4' F 3.5392 2.6412 1.5170 1.0243 10.2825 4.2944 0.2615 26.1476 0.2776 0.0171 0.0103 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 3.0485 2.2868 1.5463 0.8670 13.2771 5.7011 0.3239 32.9089 0.2508 0.0106 0.0060 'International Tables Vol C 4.2.6.8 and 6.1.1.4' S 6.9053 5.2034 1.4379 1.5863 1.4679 22.2151 0.2536 56.1720 0.8669 0.1246 0.1234 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Zn 14.0743 7.0318 5.1652 2.4100 3.2655 0.2333 10.3163 58.7097 1.3041 0.2839 1.4301 'International Tables Vol C 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_publ_flag N2 Zn1 N5 76.19(19) yes N2 Zn1 N18 74.96(19) yes N5 Zn1 N18 151.12(19) yes N2 Zn1 N26 171.3(2) yes N5 Zn1 N26 106.75(19) yes N18 Zn1 N26 101.98(19) yes N2 Zn1 N29 110.7(2) yes N5 Zn1 N29 96.14(19) yes N18 Zn1 N29 92.85(18) yes N26 Zn1 N29 77.3(2) yes N2 Zn1 N42 98.33(19) yes N5 Zn1 N42 92.62(19) yes N18 Zn1 N42 92.73(18) yes N26 Zn1 N42 73.55(19) yes N29 Zn1 N42 150.86(19) yes Zn1 N2 C3 118.9(4) yes Zn1 N2 C16 121.0(4) yes C3 N2 C16 119.9(5) yes N2 C3 C4 114.1(6) yes N2 C3 C13 121.0(6) yes C4 C3 C13 124.9(6) yes C3 C4 H41 120.3 no C3 C4 N5 118.9(6) yes H41 C4 N5 120.8 no Zn1 N5 C4 111.7(4) yes Zn1 N5 C6 128.1(4) yes C4 N5 C6 119.8(5) yes N5 C6 C7 122.6(6) yes N5 C6 C12 118.0(6) yes C7 C6 C12 119.4(6) yes C6 C7 H71 118.2 no C6 C7 C8 120.4(6) yes H71 C7 C8 120.9 no C7 C8 H81 120.4 no C7 C8 C9 120.1(7) yes H81 C8 C9 119.0 no C8 C9 Br10 119.0(5) yes C8 C9 C11 119.9(7) yes Br10 C9 C11 121.1(5) yes C9 C11 H111 118.7 no C9 C11 C12 120.2(7) yes H111 C11 C12 121.1 no C6 C12 C11 119.9(6) yes C6 C12 H121 119.2 no C11 C12 H121 120.7 no C3 C13 H131 121.8 no C3 C13 C14 118.6(7) yes H131 C13 C14 119.6 no C13 C14 H141 121.0 no C13 C14 C15 120.4(7) yes H141 C14 C15 118.6 no C14 C15 H151 122.8 no C14 C15 C16 117.2(6) yes H151 C15 C16 120.0 no C15 C16 N2 122.9(6) yes C15 C16 C17 124.2(6) yes N2 C16 C17 112.9(6) yes C16 C17 H171 121.0 no C16 C17 N18 119.0(6) yes H171 C17 N18 120.0 no Zn1 N18 C17 111.9(4) yes Zn1 N18 C19 128.1(4) yes C17 N18 C19 119.5(5) yes N18 C19 C20 121.8(6) yes N18 C19 C25 118.3(5) yes C20 C19 C25 119.9(6) yes C19 C20 H201 121.6 no C19 C20 C21 119.3(7) yes H201 C20 C21 119.0 no C20 C21 H211 118.9 no C20 C21 C22 120.3(7) yes H211 C21 C22 120.8 no C21 C22 Br23 119.8(5) yes C21 C22 C24 121.2(7) yes Br23 C22 C24 118.9(5) yes C22 C24 H241 120.8 no C22 C24 C25 118.4(6) yes H241 C24 C25 120.6 no C24 C25 C19 120.9(6) yes C24 C25 H251 119.9 no C19 C25 H251 118.9 no Zn1 N26 C27 116.6(4) yes Zn1 N26 C40 121.5(4) yes C27 N26 C40 121.9(5) yes N26 C27 C28 115.8(6) yes N26 C27 C37 119.5(6) yes C28 C27 C37 124.7(6) yes C27 C28 H281 120.1 no C27 C28 N29 118.2(6) yes H281 C28 N29 121.4 no Zn1 N29 C28 112.1(4) yes Zn1 N29 C30 129.4(4) yes C28 N29 C30 118.4(5) yes N29 C30 C31 123.3(6) yes N29 C30 C36 117.9(6) yes C31 C30 C36 118.7(6) yes C30 C31 H311 120.5 no C30 C31 C32 120.5(6) yes H311 C31 C32 118.9 no C31 C32 H321 119.4 no C31 C32 C33 119.5(7) yes H321 C32 C33 121.0 no C32 C33 Br34 117.9(5) yes C32 C33 C35 121.3(7) yes Br34 C33 C35 120.8(5) yes C33 C35 H351 120.1 no C33 C35 C36 119.5(7) yes H351 C35 C36 120.3 no C30 C36 C35 120.4(6) yes C30 C36 H361 120.9 no C35 C36 H361 118.7 no C27 C37 H371 120.8 no C27 C37 C38 119.2(6) yes H371 C37 C38 120.0 no C37 C38 H381 121.5 no C37 C38 C39 118.8(7) yes H381 C38 C39 119.7 no C38 C39 H391 120.5 no C38 C39 C40 120.2(7) yes H391 C39 C40 119.1 no C39 C40 N26 120.5(6) yes C39 C40 C41 125.4(6) yes N26 C40 C41 114.1(5) yes C40 C41 H411 119.5 no C40 C41 N42 118.7(6) yes H411 C41 N42 121.7 no Zn1 N42 C41 111.9(4) yes Zn1 N42 C43 126.2(4) yes C41 N42 C43 120.9(6) yes N42 C43 C44 119.0(6) yes N42 C43 C49 120.0(6) yes C44 C43 C49 120.8(6) yes C43 C44 H441 121.0 no C43 C44 C45 120.4(6) yes H441 C44 C45 118.6 no C44 C45 H451 120.3 no C44 C45 C46 118.1(7) yes H451 C45 C46 121.6 no C45 C46 Br47 118.0(6) yes C45 C46 C48 122.0(7) yes Br47 C46 C48 119.8(6) yes C46 C48 H481 120.8 no C46 C48 C49 119.2(8) yes H481 C48 C49 119.9 no C48 C49 C43 119.4(7) yes C48 C49 H491 120.7 no C43 C49 H491 120.0 no O51 S50 O52 113.9(3) yes O51 S50 O53 115.3(4) yes O52 S50 O53 115.1(5) yes O51 S50 C54 104.4(4) yes O52 S50 C54 103.5(5) yes O53 S50 C54 102.5(5) yes S50 C54 F55 113.1(8) yes S50 C54 F56 111.0(7) yes F55 C54 F56 109.6(9) yes S50 C54 F57 109.1(7) yes F55 C54 F57 107.5(8) yes F56 C54 F57 106.3(10) yes O59 S58 O60 112.7(4) yes O59 S58 O61 116.0(6) yes O60 S58 O61 113.1(8) yes O59 S58 C62 106.5(4) yes O60 S58 C62 102.9(6) yes O61 S58 C62 104.0(6) yes S58 C62 F63 112.5(7) yes S58 C62 F64 116.6(10) yes F63 C62 F64 109.6(9) yes S58 C62 F65 107.2(7) yes F63 C62 F65 105.2(11) yes F64 C62 F65 104.7(11) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Zn1 N2 2.029(5) yes Zn1 N5 2.240(5) yes Zn1 N18 2.270(5) yes Zn1 N26 2.038(5) yes Zn1 N29 2.210(5) yes Zn1 N42 2.325(5) yes N2 C3 1.344(8) yes N2 C16 1.327(8) yes C3 C4 1.470(9) yes C3 C13 1.365(10) yes C4 H41 0.931 no C4 N5 1.275(8) yes N5 C6 1.422(8) yes C6 C7 1.372(9) yes C6 C12 1.389(9) yes C7 H71 0.926 no C7 C8 1.378(10) yes C8 H81 0.926 no C8 C9 1.372(11) yes C9 Br10 1.887(7) yes C9 C11 1.373(10) yes C11 H111 0.927 no C11 C12 1.377(10) yes C12 H121 0.929 no C13 H131 0.930 no C13 C14 1.399(10) yes H141 C14 0.928 no C14 C15 1.371(10) yes C15 H151 0.931 no C15 C16 1.378(9) yes C16 C17 1.492(9) yes C17 H171 0.938 no C17 N18 1.258(8) yes N18 C19 1.413(8) yes C19 C20 1.387(10) yes C19 C25 1.376(9) yes C20 H201 0.933 no C20 C21 1.398(11) yes C21 H211 0.931 no C21 C22 1.360(11) yes C22 Br23 1.881(7) yes C22 C24 1.389(10) yes C24 H241 0.927 no C24 C25 1.396(10) yes C25 H251 0.930 no N26 C27 1.341(8) yes N26 C40 1.324(8) yes C27 C28 1.469(9) yes C27 C37 1.404(9) yes C28 H281 0.927 no C28 N29 1.273(8) yes N29 C30 1.422(8) yes C30 C31 1.367(9) yes C30 C36 1.398(9) yes C31 H311 0.926 no C31 C32 1.384(11) yes C32 H321 0.930 no C32 C33 1.380(10) yes C33 Br34 1.900(7) yes C33 C35 1.341(10) yes C35 H351 0.936 no C35 C36 1.391(10) yes C36 H361 0.924 no C37 H371 0.920 no C37 C38 1.398(11) yes C38 H381 0.928 no C38 C39 1.362(10) yes C39 H391 0.927 no C39 C40 1.389(9) yes C40 C41 1.480(9) yes C41 H411 0.922 no C41 N42 1.244(8) yes N42 C43 1.433(8) yes C43 C44 1.374(9) yes C43 C49 1.374(10) yes C44 H441 0.930 no C44 C45 1.366(10) yes C45 H451 0.930 no C45 C46 1.392(11) yes C46 Br47 1.902(7) yes C46 C48 1.356(12) yes C48 H481 0.932 no C48 C49 1.380(11) yes C49 H491 0.931 no S50 O51 1.428(6) yes S50 O52 1.432(6) yes S50 O53 1.406(6) yes S50 C54 1.806(9) yes C54 F55 1.288(12) yes C54 F56 1.327(11) yes C54 F57 1.332(13) yes S58 O59 1.419(6) yes S58 O60 1.399(7) yes S58 O61 1.385(8) yes S58 C62 1.796(10) yes C62 F63 1.304(11) yes C62 F64 1.222(13) yes C62 F65 1.383(15) yes loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _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 C7 H71 O52 1_545 0.926 2.566 3.420(11) 153.5(2) yes C12 H121 O60 . 0.929 2.550 3.207(11) 128.0(2) yes C20 H201 O52 . 0.933 2.565 3.444(11) 157.2(2) yes C25 H251 O61 1_455 0.930 2.542 3.225(11) 130.5(3) yes C28 H281 O59 . 0.927 2.550 3.311(11) 139.59(19) yes