#------------------------------------------------------------------------------ #$Date: 2013-03-09 16:06:13 +0000 (Sat, 09 Mar 2013) $ #$Revision: 75302 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/53/2105315.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_2105315 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 Cl4 N6 Zn, 2(C F3 O3 S)' _chemical_formula_sum 'C40 H26 Cl4 F6 N6 O6 S2 Zn' _chemical_formula_weight 1072.00 _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 93.942(5) _cell_angle_beta 91.113(5) _cell_angle_gamma 90.349(5) _cell_formula_units_Z 2 _cell_length_a 10.2008(6) _cell_length_b 10.2790(7) _cell_length_c 21.6355(14) _cell_measurement_reflns_used 2894 _cell_measurement_temperature 173 _cell_measurement_theta_max 28 _cell_measurement_theta_min 2 _cell_volume 2262.7(3) _computing_cell_refinement 'CrysAlis, (Oxford Diffraction, 2002)' _computing_data_collection 'Gemini, (Oxford Diffraction, 2006)' _computing_data_reduction 'CrysAlis, (Oxford Diffraction, 2002)' _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 173 _diffrn_measured_fraction_theta_full 0.983 _diffrn_measured_fraction_theta_max 0.921 _diffrn_measurement_device Area _diffrn_measurement_device_type 'Oxford Diffraction Gemini' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.000 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 36933 _diffrn_reflns_theta_full 25.267 _diffrn_reflns_theta_max 28.713 _diffrn_reflns_theta_min 1.887 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.949 _exptl_absorpt_correction_T_max 0.90 _exptl_absorpt_correction_T_min 0.87 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'CrysAlis, (Oxford Diffraction, 2002)' _exptl_crystal_colour 'yellow transparent' _exptl_crystal_density_diffrn 1.573 _exptl_crystal_density_method 'not measured' _exptl_crystal_description paralellopiped _exptl_crystal_F_000 1080 _exptl_crystal_size_max 0.270 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.110 _refine_diff_density_max 2.63 _refine_diff_density_min -1.08 _refine_ls_extinction_method None _refine_ls_goodness_of_fit_ref 0.9796 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 588 _refine_ls_number_reflns 13640 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1703 _refine_ls_R_factor_gt 0.1104 _refine_ls_shift/su_max 0.0002401 _refine_ls_shift/su_mean 0.0000135 _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: 28.1 1.93 19.7 9.37 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.1043 _refine_ls_wR_factor_gt 0.0974 _refine_ls_wR_factor_ref 0.0974 _reflns_number_gt 13640 _reflns_number_total 26870 _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 L22 _[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 2105315 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 0.77038(6) 0.23030(6) 0.24972(3) 0.0227 Uani 1.0000 N N2 0.7905(4) 0.2380(4) 0.34304(17) 0.0219 Uani 1.0000 C C3 0.7391(5) 0.3370(5) 0.3771(2) 0.0257 Uani 1.0000 C C4 0.6652(5) 0.4283(5) 0.3403(2) 0.0233 Uani 1.0000 H H41 0.6359 0.5065 0.3591 0.0500 Uiso 1.0000 N N5 0.6599(4) 0.4096(4) 0.28178(19) 0.0233 Uani 1.0000 C C6 0.5979(5) 0.5007(5) 0.2448(2) 0.0284 Uani 1.0000 C C7 0.5994(7) 0.6320(5) 0.2617(3) 0.0394 Uani 1.0000 H H71 0.6449 0.6626 0.2970 0.0465 Uiso 1.0000 C C8 0.5372(8) 0.7182(6) 0.2255(3) 0.0532 Uani 1.0000 H H81 0.5322 0.8062 0.2387 0.0662 Uiso 1.0000 C C9 0.4754(6) 0.6704(6) 0.1714(3) 0.0409 Uani 1.0000 Cl Cl10 0.3986(2) 0.78133(16) 0.12528(8) 0.0626 Uani 1.0000 C C11 0.4713(7) 0.5407(6) 0.1540(3) 0.0448 Uani 1.0000 H H111 0.4300 0.5115 0.1171 0.0534 Uiso 1.0000 C C12 0.5343(6) 0.4566(5) 0.1910(3) 0.0359 Uani 1.0000 H H121 0.5301 0.3679 0.1803 0.0475 Uiso 1.0000 C C13 0.7553(6) 0.3487(5) 0.4403(2) 0.0349 Uani 1.0000 H H131 0.7146 0.4144 0.4635 0.0415 Uiso 1.0000 C C14 0.8295(7) 0.2598(6) 0.4689(3) 0.0427 Uani 1.0000 H H141 0.8468 0.2712 0.5112 0.0562 Uiso 1.0000 C C15 0.8832(6) 0.1572(6) 0.4340(2) 0.0361 Uani 1.0000 H H151 0.9323 0.0953 0.4530 0.0452 Uiso 1.0000 C C16 0.8602(5) 0.1496(5) 0.3709(2) 0.0264 Uani 1.0000 C C17 0.9107(5) 0.0450(5) 0.3277(2) 0.0238 Uani 1.0000 H H171 0.9563 -0.0264 0.3431 0.0361 Uiso 1.0000 N N18 0.8913(4) 0.0518(4) 0.26991(19) 0.0235 Uani 1.0000 C C19 0.9288(5) -0.0506(5) 0.2283(2) 0.0277 Uani 1.0000 C C20 0.9088(7) -0.1804(6) 0.2409(3) 0.0453 Uani 1.0000 H H201 0.8686 -0.2001 0.2775 0.0531 Uiso 1.0000 C C21 0.9441(9) -0.2788(6) 0.1986(3) 0.0585 Uani 1.0000 H H211 0.9297 -0.3660 0.2059 0.0637 Uiso 1.0000 C C22 1.0057(8) -0.2478(6) 0.1451(3) 0.0475 Uani 1.0000 Cl Cl23 1.0551(3) -0.37421(16) 0.09276(8) 0.0682 Uani 1.0000 C C24 1.0256(6) -0.1218(6) 0.1316(3) 0.0373 Uani 1.0000 H H241 1.0657 -0.1027 0.0946 0.0474 Uiso 1.0000 C C25 0.9851(6) -0.0236(6) 0.1738(3) 0.0334 Uani 1.0000 H H251 0.9968 0.0624 0.1653 0.0443 Uiso 1.0000 N N26 0.7704(4) 0.2212(4) 0.15618(18) 0.0194 Uani 1.0000 C C27 0.6749(5) 0.1531(5) 0.1252(2) 0.0249 Uani 1.0000 C C28 0.5785(5) 0.0945(5) 0.1645(2) 0.0237 Uani 1.0000 H H281 0.5074 0.0474 0.1471 0.0355 Uiso 1.0000 N N29 0.5912(4) 0.1129(4) 0.22274(19) 0.0228 Uani 1.0000 C C30 0.4960(5) 0.0629(5) 0.2613(2) 0.0267 Uani 1.0000 C C31 0.3654(5) 0.0536(6) 0.2433(3) 0.0371 Uani 1.0000 H H311 0.3388 0.0891 0.2067 0.0442 Uiso 1.0000 C C32 0.2759(6) -0.0012(8) 0.2809(3) 0.0500 Uani 1.0000 H H321 0.1895 -0.0123 0.2677 0.0569 Uiso 1.0000 C C33 0.3162(6) -0.0417(6) 0.3375(3) 0.0366 Uani 1.0000 Cl Cl34 0.20163(16) -0.1091(2) 0.38378(9) 0.0614 Uani 1.0000 C C35 0.4443(5) -0.0311(6) 0.3564(3) 0.0372 Uani 1.0000 H H351 0.4705 -0.0584 0.3945 0.0424 Uiso 1.0000 C C36 0.5338(5) 0.0217(6) 0.3185(3) 0.0321 Uani 1.0000 H H361 0.6202 0.0305 0.3310 0.0409 Uiso 1.0000 C C37 0.6709(6) 0.1413(6) 0.0611(2) 0.0370 Uani 1.0000 H H371 0.6044 0.0944 0.0398 0.0407 Uiso 1.0000 C C38 0.7686(6) 0.2005(7) 0.0299(3) 0.0439 Uani 1.0000 H H381 0.7690 0.1912 -0.0134 0.0535 Uiso 1.0000 C C39 0.8676(6) 0.2690(6) 0.0620(3) 0.0360 Uani 1.0000 H H391 0.9332 0.3097 0.0416 0.0518 Uiso 1.0000 C C40 0.8651(5) 0.2754(5) 0.1260(2) 0.0248 Uani 1.0000 C C41 0.9663(5) 0.3403(5) 0.1670(2) 0.0261 Uani 1.0000 H H411 1.0382 0.3791 0.1505 0.0365 Uiso 1.0000 N N42 0.9520(4) 0.3443(4) 0.22505(19) 0.0220 Uani 1.0000 C C43 1.0522(5) 0.3970(5) 0.2659(2) 0.0290 Uani 1.0000 C C44 1.0168(5) 0.4729(5) 0.3170(3) 0.0325 Uani 1.0000 H H441 0.9296 0.4931 0.3240 0.0419 Uiso 1.0000 C C45 1.1120(6) 0.5241(6) 0.3588(3) 0.0401 Uani 1.0000 H H451 1.0886 0.5785 0.3929 0.0515 Uiso 1.0000 C C46 1.2400(6) 0.4943(7) 0.3492(3) 0.0435 Uani 1.0000 Cl Cl47 1.35876(16) 0.5564(2) 0.40148(8) 0.0693 Uani 1.0000 C C48 1.2777(6) 0.4160(8) 0.2985(3) 0.0548 Uani 1.0000 H H481 1.3647 0.3969 0.2920 0.0686 Uiso 1.0000 C C49 1.1815(6) 0.3665(7) 0.2566(3) 0.0453 Uani 1.0000 H H491 1.2057 0.3123 0.2227 0.0576 Uiso 1.0000 S S50 0.81311(14) -0.22953(14) 0.42472(6) 0.0334 Uani 1.0000 O O51 0.9305(4) -0.1632(5) 0.4452(2) 0.0480 Uani 1.0000 O O52 0.7404(5) -0.1674(6) 0.3791(2) 0.0609 Uani 1.0000 O O53 0.8229(6) -0.3661(5) 0.4127(3) 0.0770 Uani 1.0000 C C54 0.7075(9) -0.2172(10) 0.4903(4) 0.0690 Uani 1.0000 F F55 0.7625(7) -0.2528(9) 0.5400(2) 0.1371 Uani 1.0000 F F56 0.5994(5) -0.2862(7) 0.4794(3) 0.1108 Uani 1.0000 F F57 0.6713(7) -0.0915(8) 0.5013(3) 0.1328 Uani 1.0000 S S58 0.27306(15) 0.16927(15) 0.07357(7) 0.0396 Uani 1.0000 O O59 0.3431(5) 0.0534(4) 0.0582(2) 0.0520 Uani 1.0000 O O60 0.3325(8) 0.2501(5) 0.1222(3) 0.0910 Uani 1.0000 O O61 0.1384(6) 0.1549(8) 0.0783(5) 0.1365 Uani 1.0000 C C62 0.2899(9) 0.2681(10) 0.0084(4) 0.0706 Uani 1.0000 F F63 0.2212(7) 0.3754(5) 0.0157(3) 0.1012 Uani 1.0000 F F64 0.2546(9) 0.2096(7) -0.0431(2) 0.1360 Uani 1.0000 F F65 0.4136(7) 0.3027(9) 0.0031(4) 0.1437 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 0.0235(3) 0.0244(3) 0.0200(3) -0.0003(2) -0.0024(2) -0.0005(2) N2 0.023(2) 0.022(2) 0.021(2) -0.0023(17) -0.0012(16) 0.0020(16) C3 0.020(2) 0.031(3) 0.026(3) -0.004(2) -0.0021(19) 0.003(2) C4 0.024(3) 0.019(2) 0.027(3) 0.003(2) 0.0028(19) -0.0016(18) N5 0.0145(19) 0.022(2) 0.033(2) 0.0030(16) -0.0024(16) 0.0017(17) C6 0.030(3) 0.031(3) 0.023(3) 0.006(2) -0.004(2) -0.002(2) C7 0.061(4) 0.019(3) 0.037(3) -0.003(3) -0.019(3) -0.002(2) C8 0.080(5) 0.020(3) 0.058(4) 0.007(3) -0.028(4) -0.001(3) C9 0.044(3) 0.038(3) 0.041(3) 0.013(3) -0.018(3) 0.007(3) Cl10 0.0907(14) 0.0359(9) 0.0597(11) 0.0184(9) -0.0404(10) 0.0016(7) C11 0.059(4) 0.037(3) 0.037(3) 0.010(3) -0.019(3) -0.007(3) C12 0.049(4) 0.020(3) 0.038(3) 0.009(2) -0.013(3) -0.003(2) C13 0.052(4) 0.026(3) 0.027(3) 0.001(3) 0.005(2) -0.003(2) C14 0.078(5) 0.027(3) 0.022(3) 0.003(3) -0.011(3) 0.001(2) C15 0.055(4) 0.032(3) 0.021(3) 0.005(3) -0.010(2) 0.004(2) C16 0.029(3) 0.021(3) 0.028(3) -0.009(2) -0.007(2) -0.0007(19) C17 0.019(2) 0.022(3) 0.031(3) -0.004(2) -0.0010(19) 0.0043(19) N18 0.017(2) 0.021(2) 0.032(2) -0.0031(17) 0.0013(16) 0.0042(16) C19 0.026(3) 0.029(3) 0.028(3) 0.007(2) -0.006(2) 0.002(2) C20 0.075(5) 0.028(3) 0.034(3) -0.006(3) 0.018(3) 0.005(2) C21 0.109(6) 0.025(3) 0.043(4) -0.003(4) 0.033(4) 0.006(3) C22 0.079(5) 0.032(3) 0.032(3) 0.005(3) 0.010(3) -0.001(2) Cl23 0.1281(19) 0.0309(8) 0.0467(10) 0.0142(10) 0.0366(10) 0.0001(7) C24 0.040(3) 0.034(3) 0.039(3) 0.012(3) 0.016(2) 0.007(2) C25 0.037(3) 0.028(3) 0.036(3) 0.007(2) 0.005(2) 0.005(2) N26 0.0133(18) 0.019(2) 0.026(2) 0.0016(16) -0.0014(16) 0.0037(16) C27 0.020(2) 0.026(3) 0.028(3) 0.000(2) -0.0034(19) -0.005(2) C28 0.016(2) 0.026(3) 0.028(3) 0.006(2) -0.0002(18) -0.0055(19) N29 0.015(2) 0.020(2) 0.033(2) 0.0051(16) -0.0013(16) 0.0019(16) C30 0.023(3) 0.023(3) 0.033(3) 0.004(2) -0.004(2) 0.001(2) C31 0.019(3) 0.058(4) 0.035(3) 0.004(3) -0.005(2) 0.016(3) C32 0.016(3) 0.085(5) 0.052(4) -0.009(3) -0.003(2) 0.027(3) C33 0.027(3) 0.044(3) 0.041(3) 0.000(2) 0.001(2) 0.014(3) Cl34 0.0316(8) 0.0951(15) 0.0625(11) -0.0131(9) -0.0005(7) 0.0429(10) C35 0.024(3) 0.057(4) 0.031(3) -0.001(3) -0.004(2) 0.015(3) C36 0.023(3) 0.036(3) 0.037(3) -0.006(2) -0.008(2) 0.005(2) C37 0.026(3) 0.059(4) 0.024(3) -0.007(3) -0.003(2) -0.006(2) C38 0.034(3) 0.072(4) 0.024(3) -0.001(3) -0.005(2) -0.006(3) C39 0.033(3) 0.046(3) 0.029(3) -0.002(3) -0.002(2) 0.003(2) C40 0.027(3) 0.022(2) 0.025(3) -0.002(2) -0.004(2) 0.0011(19) C41 0.023(3) 0.023(3) 0.032(3) 0.000(2) -0.007(2) 0.006(2) N42 0.0166(19) 0.019(2) 0.030(2) 0.0015(16) -0.0022(16) 0.0000(16) C43 0.023(3) 0.037(3) 0.027(3) -0.007(2) 0.001(2) 0.003(2) C44 0.023(3) 0.035(3) 0.038(3) -0.011(2) 0.004(2) -0.008(2) C45 0.030(3) 0.052(4) 0.036(3) -0.006(3) 0.001(2) -0.015(3) C46 0.026(3) 0.063(4) 0.039(3) -0.006(3) -0.005(2) -0.016(3) Cl47 0.0286(8) 0.1210(18) 0.0519(10) -0.0128(9) -0.0058(7) -0.0383(10) C48 0.022(3) 0.089(6) 0.049(4) 0.003(3) 0.000(3) -0.027(4) C49 0.025(3) 0.062(4) 0.046(4) 0.002(3) 0.004(3) -0.020(3) S50 0.0311(7) 0.0359(8) 0.0325(7) -0.0011(6) 0.0001(6) -0.0014(6) O51 0.034(2) 0.058(3) 0.053(3) -0.010(2) -0.0136(19) 0.011(2) O52 0.049(3) 0.082(4) 0.053(3) 0.006(3) -0.017(2) 0.018(3) O53 0.073(4) 0.028(3) 0.128(5) -0.001(3) 0.020(3) -0.015(3) C54 0.065(5) 0.094(7) 0.046(4) -0.006(5) 0.009(4) -0.008(4) F55 0.121(5) 0.252(9) 0.042(3) -0.054(6) -0.006(3) 0.050(4) F56 0.061(3) 0.172(6) 0.099(4) -0.047(4) 0.029(3) -0.003(4) F57 0.133(6) 0.141(6) 0.117(5) 0.016(5) 0.050(4) -0.064(5) S58 0.0392(9) 0.0405(9) 0.0397(8) 0.0085(7) 0.0057(6) 0.0052(6) O59 0.055(3) 0.042(3) 0.056(3) 0.016(2) -0.017(2) -0.014(2) O60 0.165(7) 0.048(3) 0.056(3) 0.013(4) -0.033(4) -0.015(2) O61 0.047(4) 0.111(6) 0.267(11) 0.026(4) 0.058(5) 0.114(7) C62 0.066(6) 0.089(7) 0.058(5) 0.018(5) 0.004(4) 0.013(4) F63 0.132(5) 0.068(4) 0.109(4) 0.036(4) 0.003(4) 0.039(3) F64 0.233(9) 0.135(6) 0.039(3) 0.037(6) -0.044(4) 0.000(3) F65 0.093(5) 0.180(8) 0.170(7) 0.003(5) 0.048(5) 0.092(6) 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' 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' 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' 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' Cl 11.4604 7.1964 6.2556 1.6455 0.0104 1.1662 18.5194 47.7784 -9.5574 0.1484 0.1585 '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 76.00(16) yes N2 Zn1 N18 75.00(16) yes N5 Zn1 N18 150.99(15) yes N2 Zn1 N26 174.16(16) yes N5 Zn1 N26 107.49(15) yes N18 Zn1 N26 101.47(15) yes N2 Zn1 N29 108.13(16) yes N5 Zn1 N29 94.73(14) yes N18 Zn1 N29 93.55(14) yes N26 Zn1 N29 76.53(15) yes N2 Zn1 N42 100.48(15) yes N5 Zn1 N42 93.77(15) yes N18 Zn1 N42 92.13(14) yes N26 Zn1 N42 74.82(15) yes N29 Zn1 N42 151.35(15) yes Zn1 N2 C3 119.7(3) yes Zn1 N2 C16 121.0(3) yes C3 N2 C16 119.2(4) yes N2 C3 C4 113.5(4) yes N2 C3 C13 121.5(5) yes C4 C3 C13 125.0(5) yes C3 C4 H41 119.8 no C3 C4 N5 119.5(4) yes H41 C4 N5 119.7 no Zn1 N5 C4 111.2(3) yes Zn1 N5 C6 127.7(3) yes C4 N5 C6 120.9(4) yes N5 C6 C7 121.6(5) yes N5 C6 C12 119.1(5) yes C7 C6 C12 119.2(5) yes C6 C7 H71 119.7 no C6 C7 C8 120.5(5) yes H71 C7 C8 119.8 no C7 C8 H81 120.4 no C7 C8 C9 118.6(6) yes H81 C8 C9 120.9 no C8 C9 Cl10 118.1(5) yes C8 C9 C11 121.9(5) yes Cl10 C9 C11 120.0(4) yes C9 C11 H111 120.0 no C9 C11 C12 118.4(5) yes H111 C11 C12 121.5 no C11 C12 C6 121.3(5) yes C11 C12 H121 119.2 no C6 C12 H121 119.4 no C3 C13 H131 120.5 no C3 C13 C14 119.5(5) yes H131 C13 C14 119.9 no C13 C14 H141 119.9 no C13 C14 C15 119.3(5) yes H141 C14 C15 120.7 no C14 C15 H151 120.0 no C14 C15 C16 118.1(5) yes H151 C15 C16 121.9 no C15 C16 N2 122.4(5) yes C15 C16 C17 124.1(5) yes N2 C16 C17 113.5(4) yes C16 C17 H171 120.2 no C16 C17 N18 119.0(4) yes H171 C17 N18 120.7 no Zn1 N18 C17 111.3(3) yes Zn1 N18 C19 127.9(3) yes C17 N18 C19 120.3(4) yes N18 C19 C20 121.4(5) yes N18 C19 C25 119.6(5) yes C20 C19 C25 119.1(5) yes C19 C20 H201 119.9 no C19 C20 C21 120.1(5) yes H201 C20 C21 120.0 no C20 C21 H211 121.1 no C20 C21 C22 119.2(6) yes H211 C21 C22 119.7 no C21 C22 Cl23 118.8(5) yes C21 C22 C24 121.7(6) yes Cl23 C22 C24 119.4(5) yes C22 C24 H241 120.5 no C22 C24 C25 118.3(5) yes H241 C24 C25 121.2 no C24 C25 C19 121.6(5) yes C24 C25 H251 119.7 no C19 C25 H251 118.7 no Zn1 N26 C27 118.3(3) yes Zn1 N26 C40 121.2(3) yes C27 N26 C40 120.4(4) yes N26 C27 C28 114.8(4) yes N26 C27 C37 121.0(5) yes C28 C27 C37 124.3(4) yes C27 C28 H281 120.9 no C27 C28 N29 118.8(4) yes H281 C28 N29 120.2 no Zn1 N29 C28 111.6(3) yes Zn1 N29 C30 128.6(3) yes C28 N29 C30 119.8(4) yes N29 C30 C31 121.4(5) yes N29 C30 C36 119.5(4) yes C31 C30 C36 119.0(5) yes C30 C31 H311 118.9 no C30 C31 C32 120.0(5) yes H311 C31 C32 121.0 no C31 C32 H321 120.0 no C31 C32 C33 119.7(5) yes H321 C32 C33 120.3 no C32 C33 Cl34 118.6(4) yes C32 C33 C35 121.0(5) yes Cl34 C33 C35 120.4(4) yes C33 C35 H351 120.4 no C33 C35 C36 119.3(5) yes H351 C35 C36 120.3 no C30 C36 C35 121.0(5) yes C30 C36 H361 119.0 no C35 C36 H361 120.0 no C27 C37 H371 120.7 no C27 C37 C38 118.3(5) yes H371 C37 C38 121.0 no C37 C38 H381 119.4 no C37 C38 C39 120.5(5) yes H381 C38 C39 120.1 no C38 C39 H391 121.2 no C38 C39 C40 117.7(5) yes H391 C39 C40 121.1 no C39 C40 N26 122.1(5) yes C39 C40 C41 124.3(5) yes N26 C40 C41 113.5(4) yes C40 C41 H411 120.4 no C40 C41 N42 119.1(5) yes H411 C41 N42 120.4 no Zn1 N42 C41 111.1(3) yes Zn1 N42 C43 127.6(3) yes C41 N42 C43 120.6(4) yes N42 C43 C44 118.5(5) yes N42 C43 C49 121.0(5) yes C44 C43 C49 120.4(5) yes C43 C44 H441 120.9 no C43 C44 C45 120.1(5) yes H441 C44 C45 118.9 no C44 C45 H451 120.4 no C44 C45 C46 119.4(5) yes H451 C45 C46 120.2 no C45 C46 Cl47 119.5(5) yes C45 C46 C48 121.5(5) yes Cl47 C46 C48 119.0(5) yes C46 C48 H481 121.1 no C46 C48 C49 118.7(6) yes H481 C48 C49 120.2 no C48 C49 C43 120.0(5) yes C48 C49 H491 119.3 no C43 C49 H491 120.7 no O51 S50 O52 114.6(3) yes O51 S50 O53 116.0(3) yes O52 S50 O53 113.8(4) yes O51 S50 C54 105.1(3) yes O52 S50 C54 103.0(4) yes O53 S50 C54 102.1(4) yes S50 C54 F55 113.2(7) yes S50 C54 F56 111.3(6) yes F55 C54 F56 108.7(8) yes S50 C54 F57 109.1(6) yes F55 C54 F57 107.3(8) yes F56 C54 F57 107.0(8) yes O59 S58 O60 113.8(3) yes O59 S58 O61 115.8(4) yes O60 S58 O61 114.3(6) yes O59 S58 C62 105.7(4) yes O60 S58 C62 101.7(4) yes O61 S58 C62 103.4(4) yes S58 C62 F63 111.1(6) yes S58 C62 F64 113.4(8) yes F63 C62 F64 107.9(7) yes S58 C62 F65 109.8(6) yes F63 C62 F65 107.4(9) yes F64 C62 F65 106.9(9) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Zn1 N2 2.021(4) yes Zn1 N5 2.242(4) yes Zn1 N18 2.279(4) yes Zn1 N26 2.019(4) yes Zn1 N29 2.230(4) yes Zn1 N42 2.278(4) yes N2 C3 1.331(7) yes N2 C16 1.328(7) yes C3 C4 1.473(7) yes C3 C13 1.370(7) yes C4 H41 0.930 no C4 N5 1.268(6) yes N5 C6 1.418(6) yes C6 C7 1.374(7) yes C6 C12 1.370(7) yes C7 H71 0.922 no C7 C8 1.373(8) yes C8 H81 0.932 no C8 C9 1.378(8) yes C9 Cl10 1.745(6) yes C9 C11 1.360(9) yes C11 H111 0.926 no C11 C12 1.373(8) yes C12 H121 0.925 no C13 H131 0.919 no C13 C14 1.363(8) yes C14 H141 0.929 no C14 C15 1.378(8) yes C15 H151 0.927 no C15 C16 1.377(7) yes C16 C17 1.477(7) yes C17 H171 0.947 no C17 N18 1.269(6) yes N18 C19 1.398(7) yes C19 C20 1.394(8) yes C19 C25 1.367(8) yes C20 H201 0.932 no C20 C21 1.372(9) yes C21 H211 0.932 no C21 C22 1.382(9) yes C22 Cl23 1.747(6) yes C22 C24 1.362(9) yes C24 H241 0.938 no C24 C25 1.383(8) yes C25 H251 0.923 no N26 C27 1.338(6) yes N26 C40 1.318(7) yes C27 C28 1.464(7) yes C27 C37 1.385(7) yes C28 H281 0.928 no C28 N29 1.266(6) yes N29 C30 1.410(7) yes C30 C31 1.383(7) yes C30 C36 1.383(7) yes C31 H311 0.930 no C31 C32 1.378(8) yes C32 H321 0.924 no C32 C33 1.377(8) yes C33 Cl34 1.727(6) yes C33 C35 1.363(8) yes C35 H351 0.924 no C35 C36 1.373(8) yes C36 H361 0.920 no C37 H371 0.926 no C37 C38 1.377(9) yes C38 H381 0.934 no C38 C39 1.377(8) yes C39 H391 0.922 no C39 C40 1.383(7) yes C40 C41 1.474(7) yes C41 H411 0.922 no C41 N42 1.265(6) yes N42 C43 1.419(6) yes C43 C44 1.364(7) yes C43 C49 1.373(8) yes C44 H441 0.927 no C44 C45 1.390(7) yes C45 H451 0.931 no C45 C46 1.359(8) yes C46 Cl47 1.730(6) yes C46 C48 1.378(8) yes C48 H481 0.921 no C48 C49 1.393(8) yes C49 H491 0.927 no S50 O51 1.422(4) yes S50 O52 1.413(5) yes S50 O53 1.414(5) yes S50 C54 1.796(8) yes C54 F55 1.280(10) yes C54 F56 1.315(10) yes C54 F57 1.353(11) yes S58 O59 1.416(5) yes S58 O60 1.419(5) yes S58 O61 1.387(6) yes S58 C62 1.805(9) yes C62 F63 1.313(10) yes C62 F64 1.272(10) yes C62 F65 1.318(11) 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_565 0.922 2.577 3.445(8) 157.33(16) yes C20 H201 O52 . 0.932 2.583 3.473(8) 159.65(18) yes C28 H281 O59 . 0.928 2.532 3.298(8) 140.05(17) yes C31 H311 O60 . 0.930 2.550 3.430(8) 157.8(2) yes C44 H441 O53 1_565 0.927 2.585 3.265(8) 130.61(18) yes C49 H491 O60 1_655 0.927 2.597 3.461(8) 155.3(2) yes