#------------------------------------------------------------------------------ #$Date: 2012-02-26 23:34:47 +0200 (Sun, 26 Feb 2012) $ #$Revision: 35909 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/01/54/7015483.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_7015483 loop_ _publ_author_name 'Gresser, Roland' 'Hoyer, Alexander' 'Hummert, Markus' 'Hartmann, Horst' 'Leo, Karl' 'Riede, Moritz' _publ_section_title ; Homoleptic Co(II), Ni(II), Cu(II), Zn(II) and Hg(II) complexes of bis-(phenyl)-diisoindol-aza-methene. ; _journal_issue 14 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 3476 _journal_page_last 3483 _journal_volume 40 _journal_year 2011 _chemical_formula_sum 'C62.5 H42 Cl2 N6 Zn' _chemical_formula_weight 1013.29 _chemical_name_systematic ; ? ; _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 geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 72.130(5) _cell_angle_beta 68.380(5) _cell_angle_gamma 68.570(5) _cell_formula_units_Z 2 _cell_length_a 13.239(5) _cell_length_b 13.699(5) _cell_length_c 16.251(5) _cell_measurement_reflns_used 513 _cell_measurement_temperature 153(2) _cell_measurement_theta_max 24.32 _cell_measurement_theta_min 4.25 _cell_volume 2499.5(15) _computing_cell_refinement 'Dirax/lsq (Duisenberg, 1992)' _computing_data_collection 'Collect (Nonius BV, 1999)' _computing_data_reduction 'EvalCCD (Duisenberg et al., 2003)' _computing_molecular_graphics 'ORTEP-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX (Farrugia 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SIR2004 (Burla et al., 2005)' _diffrn_ambient_temperature 153(2) _diffrn_detector_area_resol_mean 9 _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device '95mm CCD camera on \k-goniostat' _diffrn_measurement_device_type 'Bruker P4' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator 'horizonally mounted graphite crystal' _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.0799 _diffrn_reflns_av_sigmaI/netI 0.0468 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 90345 _diffrn_reflns_theta_full 27.99 _diffrn_reflns_theta_max 27.99 _diffrn_reflns_theta_min 3.02 _exptl_absorpt_coefficient_mu 0.646 _exptl_absorpt_correction_T_max 0.9647 _exptl_absorpt_correction_T_min 0.8567 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS V2.10 (Sheldrick,Bruker AXS Inc.,2002)' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.346 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 1046 _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.06 _platon_squeeze_details ; Platon SQUEEZE proceedure was applied to a highly disordered molecule of dichloromethane. Although the atoms do not appear in the tables for atomic coordinates and equivalent isotropic/unisotropic displacement parameters they are considered in SFAC in order to get the correct values for MW and density. ; _refine_diff_density_max 1.023 _refine_diff_density_min -0.935 _refine_diff_density_rms 0.086 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.079 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 631 _refine_ls_number_reflns 11995 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.079 _refine_ls_R_factor_all 0.0807 _refine_ls_R_factor_gt 0.0606 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0721P)^2^+2.9782P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1484 _refine_ls_wR_factor_ref 0.1598 _reflns_number_gt 9347 _reflns_number_total 11995 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file c0dt01655a.txt _[local]_cod_data_source_block Zn-Complex _[local]_cod_cif_authors_sg_H-M P-1 _[local]_cod_chemical_formula_sum_orig 'C62.50 H42 Cl2 N6 Zn' _cod_database_code 7015483 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.0462(2) 0.5044(2) 0.22486(19) 0.0270(6) Uani 1 1 d . . . C2 C -0.0489(2) 0.4609(2) 0.2688(2) 0.0295(6) Uani 1 1 d . . . C3 C -0.1392(3) 0.4647(3) 0.2406(2) 0.0383(7) Uani 1 1 d . . . H3 H -0.1434 0.4987 0.1810 0.046 Uiso 1 1 calc R . . C4 C -0.2210(3) 0.4181(3) 0.3015(3) 0.0432(8) Uani 1 1 d . . . H4 H -0.2826 0.4202 0.2836 0.052 Uiso 1 1 calc R . . C5 C -0.2155(3) 0.3675(3) 0.3897(3) 0.0431(8) Uani 1 1 d . . . H5 H -0.2744 0.3377 0.4308 0.052 Uiso 1 1 calc R . . C6 C -0.1256(3) 0.3601(3) 0.4178(2) 0.0357(7) Uani 1 1 d . . . H6 H -0.1215 0.3249 0.4773 0.043 Uiso 1 1 calc R . . C7 C -0.0415(2) 0.4059(2) 0.3563(2) 0.0298(6) Uani 1 1 d . . . C8 C 0.0593(2) 0.4179(2) 0.36315(19) 0.0260(5) Uani 1 1 d . . . C9 C 0.1074(2) 0.3723(2) 0.43970(18) 0.0270(5) Uani 1 1 d . . . C10 C 0.1532(2) 0.4301(2) 0.4664(2) 0.0319(6) Uani 1 1 d . . . H10 H 0.1500 0.5023 0.4368 0.038 Uiso 1 1 calc R . . C11 C 0.2037(3) 0.3830(3) 0.5362(2) 0.0388(7) Uani 1 1 d . . . H11 H 0.2342 0.4233 0.5541 0.047 Uiso 1 1 calc R . . C12 C 0.2095(3) 0.2788(3) 0.5791(2) 0.0441(8) Uani 1 1 d . . . H12 H 0.2453 0.2465 0.6259 0.053 Uiso 1 1 calc R . . C13 C 0.1629(3) 0.2205(3) 0.5540(2) 0.0427(8) Uani 1 1 d . . . H13 H 0.1659 0.1486 0.5844 0.051 Uiso 1 1 calc R . . C14 C 0.1117(3) 0.2665(2) 0.4848(2) 0.0338(6) Uani 1 1 d . . . H14 H 0.0798 0.2261 0.4682 0.041 Uiso 1 1 calc R . . C15 C 0.1584(2) 0.5944(2) 0.09533(19) 0.0276(6) Uani 1 1 d . . . C16 C 0.1715(2) 0.6658(2) 0.00841(19) 0.0307(6) Uani 1 1 d . . . C17 C 0.1065(3) 0.7069(3) -0.0527(2) 0.0407(7) Uani 1 1 d . . . H17 H 0.0379 0.6898 -0.0392 0.049 Uiso 1 1 calc R . . C18 C 0.1451(3) 0.7724(3) -0.1325(2) 0.0499(9) Uani 1 1 d . . . H18 H 0.1021 0.8004 -0.1745 0.060 Uiso 1 1 calc R . . C19 C 0.2460(3) 0.7997(3) -0.1547(2) 0.0471(8) Uani 1 1 d . . . H19 H 0.2692 0.8464 -0.2103 0.057 Uiso 1 1 calc R . . C20 C 0.3118(3) 0.7584(3) -0.0952(2) 0.0384(7) Uani 1 1 d . . . H20 H 0.3809 0.7749 -0.1099 0.046 Uiso 1 1 calc R . . C21 C 0.2736(2) 0.6919(2) -0.01331(19) 0.0299(6) Uani 1 1 d . . . C22 C 0.3223(2) 0.6313(2) 0.05980(18) 0.0261(5) Uani 1 1 d . . . C23 C 0.4304(2) 0.6262(2) 0.06872(19) 0.0288(6) Uani 1 1 d . . . C24 C 0.5014(2) 0.5289(2) 0.10143(19) 0.0305(6) Uani 1 1 d . . . H24 H 0.4818 0.4646 0.1144 0.037 Uiso 1 1 calc R . . C25 C 0.6005(3) 0.5257(3) 0.1151(2) 0.0385(7) Uani 1 1 d . . . H25 H 0.6480 0.4595 0.1379 0.046 Uiso 1 1 calc R . . C26 C 0.6294(3) 0.6195(3) 0.0954(3) 0.0472(8) Uani 1 1 d . . . H26 H 0.6964 0.6177 0.1054 0.057 Uiso 1 1 calc R . . C27 C 0.5608(3) 0.7167(3) 0.0609(3) 0.0472(8) Uani 1 1 d . . . H27 H 0.5819 0.7805 0.0466 0.057 Uiso 1 1 calc R . . C28 C 0.4622(3) 0.7201(3) 0.0475(2) 0.0355(6) Uani 1 1 d . . . H28 H 0.4158 0.7864 0.0238 0.043 Uiso 1 1 calc R . . C29 C 0.4464(2) 0.3478(2) 0.32545(18) 0.0240(5) Uani 1 1 d . . . C30 C 0.5035(2) 0.2356(2) 0.34963(18) 0.0265(5) Uani 1 1 d . . . C31 C 0.5876(2) 0.1813(2) 0.3933(2) 0.0327(6) Uani 1 1 d . . . H31 H 0.6194 0.2193 0.4125 0.039 Uiso 1 1 calc R . . C32 C 0.6233(3) 0.0713(3) 0.4079(2) 0.0403(7) Uani 1 1 d . . . H32 H 0.6788 0.0333 0.4393 0.048 Uiso 1 1 calc R . . C33 C 0.5797(3) 0.0139(3) 0.3775(2) 0.0427(8) Uani 1 1 d . . . H33 H 0.6069 -0.0620 0.3878 0.051 Uiso 1 1 calc R . . C34 C 0.4976(3) 0.0664(2) 0.3329(2) 0.0369(7) Uani 1 1 d . . . H34 H 0.4692 0.0278 0.3112 0.044 Uiso 1 1 calc R . . C35 C 0.4576(2) 0.1784(2) 0.32071(19) 0.0281(6) Uani 1 1 d . . . C36 C 0.3748(2) 0.2582(2) 0.27761(18) 0.0257(5) Uani 1 1 d . . . C37 C 0.3012(2) 0.2383(2) 0.2392(2) 0.0291(6) Uani 1 1 d . . . C38 C 0.2780(3) 0.3027(2) 0.1597(2) 0.0338(6) Uani 1 1 d . . . H38 H 0.3135 0.3579 0.1275 0.041 Uiso 1 1 calc R . . C39 C 0.2028(3) 0.2865(3) 0.1270(3) 0.0458(8) Uani 1 1 d . . . H39 H 0.1862 0.3315 0.0733 0.055 Uiso 1 1 calc R . . C40 C 0.1526(3) 0.2054(3) 0.1725(3) 0.0516(9) Uani 1 1 d . . . H40 H 0.1016 0.1945 0.1499 0.062 Uiso 1 1 calc R . . C41 C 0.1761(3) 0.1399(3) 0.2507(3) 0.0498(9) Uani 1 1 d . . . H41 H 0.1412 0.0840 0.2816 0.060 Uiso 1 1 calc R . . C42 C 0.2505(3) 0.1551(3) 0.2847(2) 0.0376(7) Uani 1 1 d . . . H42 H 0.2668 0.1095 0.3383 0.045 Uiso 1 1 calc R . . C43 C 0.4063(2) 0.5277(2) 0.33541(18) 0.0246(5) Uani 1 1 d . . . C44 C 0.4310(2) 0.6079(2) 0.35902(18) 0.0255(5) Uani 1 1 d . . . C45 C 0.5079(2) 0.6007(2) 0.4031(2) 0.0299(6) Uani 1 1 d . . . H45 H 0.5596 0.5341 0.4198 0.036 Uiso 1 1 calc R . . C46 C 0.5059(3) 0.6930(3) 0.4212(2) 0.0344(6) Uani 1 1 d . . . H46 H 0.5567 0.6895 0.4515 0.041 Uiso 1 1 calc R . . C47 C 0.4313(3) 0.7923(3) 0.3962(2) 0.0355(7) Uani 1 1 d . . . H47 H 0.4316 0.8543 0.4107 0.043 Uiso 1 1 calc R . . C48 C 0.3567(3) 0.8010(2) 0.3505(2) 0.0321(6) Uani 1 1 d . . . H48 H 0.3072 0.8683 0.3322 0.039 Uiso 1 1 calc R . . C49 C 0.3570(2) 0.7075(2) 0.33227(19) 0.0263(5) Uani 1 1 d . . . C50 C 0.2886(2) 0.6854(2) 0.29223(18) 0.0256(5) Uani 1 1 d . . . C51 C 0.2004(2) 0.7640(2) 0.25275(19) 0.0277(6) Uani 1 1 d . . . C52 C 0.0988(3) 0.7433(3) 0.2657(2) 0.0358(7) Uani 1 1 d . . . H52 H 0.0856 0.6775 0.3018 0.043 Uiso 1 1 calc R . . C53 C 0.0172(3) 0.8183(3) 0.2261(3) 0.0468(8) Uani 1 1 d . . . H53 H -0.0509 0.8033 0.2346 0.056 Uiso 1 1 calc R . . C54 C 0.0353(3) 0.9151(3) 0.1743(3) 0.0535(10) Uani 1 1 d . . . H54 H -0.0205 0.9662 0.1472 0.064 Uiso 1 1 calc R . . C55 C 0.1332(3) 0.9374(3) 0.1621(2) 0.0472(8) Uani 1 1 d . . . H55 H 0.1446 1.0043 0.1271 0.057 Uiso 1 1 calc R . . C56 C 0.2162(3) 0.8626(2) 0.2008(2) 0.0365(7) Uani 1 1 d . . . H56 H 0.2840 0.8786 0.1918 0.044 Uiso 1 1 calc R . . C57 C 0.6263(3) 0.9320(3) 0.1239(2) 0.0482(8) Uani 1 1 d . . . C58 C 0.6299(4) 0.8362(3) 0.1834(3) 0.0554(9) Uani 1 1 d . . . H58 H 0.5618 0.8205 0.2229 0.066 Uiso 1 1 calc R . . C59 C 0.7331(4) 0.7628(3) 0.1857(3) 0.0612(11) Uani 1 1 d . . . H59 H 0.7364 0.6959 0.2267 0.073 Uiso 1 1 calc R . . C60 C 0.8320(4) 0.7862(4) 0.1282(3) 0.0666(12) Uani 1 1 d . . . H60 H 0.9032 0.7348 0.1286 0.080 Uiso 1 1 calc R . . C61 C 0.8269(4) 0.8835(4) 0.0707(4) 0.0742(13) Uani 1 1 d . . . H61 H 0.8952 0.8998 0.0322 0.089 Uiso 1 1 calc R . . C62 C 0.7236(4) 0.9586(4) 0.0678(3) 0.0638(11) Uani 1 1 d . . . H62 H 0.7201 1.0265 0.0284 0.077 Uiso 1 1 calc R . . N1 N 0.10877(19) 0.47684(18) 0.28676(15) 0.0255(5) Uani 1 1 d . . . N2 N 0.0689(2) 0.55916(19) 0.14080(16) 0.0294(5) Uani 1 1 d . . . N3 N 0.25427(19) 0.57485(18) 0.12271(16) 0.0262(5) Uani 1 1 d . . . N4 N 0.37007(19) 0.35634(18) 0.28004(15) 0.0250(5) Uani 1 1 d . . . N5 N 0.46108(19) 0.42481(18) 0.34818(15) 0.0252(5) Uani 1 1 d . . . N6 N 0.31611(18) 0.57962(18) 0.29663(15) 0.0248(5) Uani 1 1 d . . . Cl1 Cl 0.49519(10) 1.02325(12) 0.11879(9) 0.0831(4) Uani 1 1 d . . . Zn1 Zn 0.26260(2) 0.49750(2) 0.24669(2) 0.02381(10) 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 C1 0.0212(12) 0.0294(13) 0.0336(14) -0.0044(11) -0.0152(11) -0.0051(10) C2 0.0234(13) 0.0303(14) 0.0391(15) -0.0061(12) -0.0154(12) -0.0067(11) C3 0.0293(15) 0.0442(17) 0.0493(19) -0.0087(14) -0.0225(14) -0.0085(13) C4 0.0323(16) 0.0477(19) 0.059(2) -0.0088(16) -0.0220(15) -0.0145(14) C5 0.0283(15) 0.0461(19) 0.057(2) -0.0044(16) -0.0122(15) -0.0182(14) C6 0.0316(15) 0.0355(16) 0.0414(17) -0.0017(13) -0.0127(13) -0.0138(12) C7 0.0251(13) 0.0293(14) 0.0379(15) -0.0051(12) -0.0143(12) -0.0071(11) C8 0.0227(12) 0.0277(13) 0.0298(14) -0.0048(11) -0.0110(11) -0.0068(10) C9 0.0222(12) 0.0316(14) 0.0265(13) -0.0040(11) -0.0093(10) -0.0060(10) C10 0.0279(14) 0.0364(15) 0.0325(15) -0.0060(12) -0.0120(12) -0.0078(12) C11 0.0329(16) 0.0504(19) 0.0401(17) -0.0133(14) -0.0197(13) -0.0069(14) C12 0.0423(18) 0.052(2) 0.0381(17) -0.0040(15) -0.0230(15) -0.0058(15) C13 0.0474(19) 0.0358(17) 0.0428(18) 0.0022(14) -0.0222(15) -0.0086(14) C14 0.0322(15) 0.0331(15) 0.0361(16) -0.0046(12) -0.0129(12) -0.0081(12) C15 0.0242(13) 0.0329(14) 0.0290(14) -0.0052(11) -0.0138(11) -0.0065(11) C16 0.0271(14) 0.0366(15) 0.0284(14) -0.0024(12) -0.0140(11) -0.0063(11) C17 0.0300(15) 0.055(2) 0.0362(16) -0.0005(14) -0.0192(13) -0.0081(14) C18 0.0424(19) 0.069(2) 0.0337(17) 0.0073(16) -0.0248(15) -0.0108(17) C19 0.0452(19) 0.057(2) 0.0314(16) 0.0085(15) -0.0165(15) -0.0146(16) C20 0.0334(16) 0.0446(18) 0.0336(16) 0.0005(13) -0.0124(13) -0.0112(13) C21 0.0280(14) 0.0334(14) 0.0280(14) -0.0036(11) -0.0129(11) -0.0056(11) C22 0.0247(13) 0.0285(13) 0.0267(13) -0.0053(11) -0.0117(11) -0.0051(10) C23 0.0273(14) 0.0359(15) 0.0269(13) -0.0064(11) -0.0109(11) -0.0097(11) C24 0.0269(14) 0.0362(15) 0.0305(14) -0.0061(12) -0.0115(11) -0.0088(11) C25 0.0320(15) 0.0487(18) 0.0386(17) -0.0084(14) -0.0193(13) -0.0070(13) C26 0.0383(18) 0.061(2) 0.055(2) -0.0102(17) -0.0254(16) -0.0183(16) C27 0.051(2) 0.051(2) 0.054(2) -0.0046(16) -0.0248(17) -0.0260(17) C28 0.0351(16) 0.0383(16) 0.0373(16) -0.0041(13) -0.0145(13) -0.0140(13) C29 0.0220(12) 0.0270(13) 0.0253(13) -0.0026(10) -0.0123(10) -0.0061(10) C30 0.0286(13) 0.0252(13) 0.0262(13) -0.0040(10) -0.0134(11) -0.0035(10) C31 0.0328(15) 0.0338(15) 0.0336(15) -0.0063(12) -0.0196(12) -0.0020(12) C32 0.0430(17) 0.0334(16) 0.0448(18) -0.0021(13) -0.0279(15) -0.0004(13) C33 0.0481(19) 0.0253(15) 0.052(2) -0.0022(13) -0.0262(16) 0.0000(13) C34 0.0448(17) 0.0263(14) 0.0452(18) -0.0058(13) -0.0232(15) -0.0071(12) C35 0.0306(14) 0.0260(13) 0.0304(14) -0.0047(11) -0.0142(11) -0.0062(11) C36 0.0266(13) 0.0257(13) 0.0273(13) -0.0036(10) -0.0121(11) -0.0074(10) C37 0.0285(14) 0.0273(13) 0.0370(15) -0.0097(11) -0.0146(12) -0.0063(11) C38 0.0368(16) 0.0347(15) 0.0381(16) -0.0063(12) -0.0190(13) -0.0119(12) C39 0.0480(19) 0.0475(19) 0.056(2) -0.0143(16) -0.0330(17) -0.0078(15) C40 0.0446(19) 0.055(2) 0.075(3) -0.0169(19) -0.0340(19) -0.0161(16) C41 0.0452(19) 0.049(2) 0.070(2) -0.0133(18) -0.0204(18) -0.0246(16) C42 0.0368(16) 0.0345(16) 0.0470(18) -0.0078(13) -0.0148(14) -0.0141(13) C43 0.0243(12) 0.0291(13) 0.0259(13) -0.0045(10) -0.0130(10) -0.0089(10) C44 0.0259(13) 0.0297(13) 0.0256(13) -0.0049(10) -0.0106(11) -0.0103(10) C45 0.0252(13) 0.0372(15) 0.0319(14) -0.0053(12) -0.0125(11) -0.0110(11) C46 0.0368(16) 0.0435(17) 0.0343(15) -0.0065(13) -0.0170(13) -0.0186(13) C47 0.0451(17) 0.0376(16) 0.0360(16) -0.0080(13) -0.0174(14) -0.0193(13) C48 0.0369(15) 0.0299(14) 0.0336(15) -0.0057(12) -0.0147(12) -0.0099(12) C49 0.0269(13) 0.0291(13) 0.0285(13) -0.0059(11) -0.0121(11) -0.0100(11) C50 0.0246(13) 0.0274(13) 0.0280(13) -0.0044(10) -0.0119(11) -0.0077(10) C51 0.0298(14) 0.0277(13) 0.0279(13) -0.0081(11) -0.0136(11) -0.0034(11) C52 0.0325(15) 0.0345(15) 0.0451(17) -0.0091(13) -0.0208(13) -0.0042(12) C53 0.0360(17) 0.052(2) 0.058(2) -0.0163(17) -0.0272(16) 0.0001(15) C54 0.058(2) 0.047(2) 0.058(2) -0.0102(17) -0.0393(19) 0.0060(17) C55 0.065(2) 0.0320(16) 0.0451(19) -0.0022(14) -0.0294(18) -0.0056(15) C56 0.0449(17) 0.0344(16) 0.0353(16) -0.0080(13) -0.0191(14) -0.0084(13) C57 0.049(2) 0.051(2) 0.0399(18) -0.0139(16) -0.0174(16) -0.0009(16) C58 0.061(2) 0.066(3) 0.042(2) -0.0083(18) -0.0145(18) -0.023(2) C59 0.088(3) 0.049(2) 0.051(2) -0.0063(18) -0.039(2) -0.008(2) C60 0.063(3) 0.071(3) 0.065(3) -0.022(2) -0.040(2) 0.011(2) C61 0.053(3) 0.085(3) 0.078(3) -0.009(3) -0.018(2) -0.019(2) C62 0.062(3) 0.055(2) 0.060(3) 0.0022(19) -0.017(2) -0.012(2) N1 0.0235(11) 0.0290(11) 0.0277(11) -0.0034(9) -0.0140(9) -0.0069(9) N2 0.0259(11) 0.0334(12) 0.0310(12) -0.0028(10) -0.0151(10) -0.0068(9) N3 0.0237(11) 0.0285(11) 0.0293(12) -0.0043(9) -0.0152(9) -0.0043(9) N4 0.0252(11) 0.0270(11) 0.0274(11) -0.0040(9) -0.0137(9) -0.0075(9) N5 0.0246(11) 0.0286(11) 0.0265(11) -0.0051(9) -0.0121(9) -0.0078(9) N6 0.0219(11) 0.0296(11) 0.0259(11) -0.0048(9) -0.0126(9) -0.0057(9) Cl1 0.0588(7) 0.0928(9) 0.0718(7) -0.0266(7) -0.0244(6) 0.0210(6) Zn1 0.02330(16) 0.02611(16) 0.02728(17) -0.00262(12) -0.01533(12) -0.00701(12) 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' Cl Cl 0.1484 0.1585 '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 N2 C1 N1 127.6(2) . . ? N2 C1 C2 124.6(2) . . ? N1 C1 C2 107.8(2) . . ? C3 C2 C7 119.9(3) . . ? C3 C2 C1 132.7(3) . . ? C7 C2 C1 107.3(2) . . ? C4 C3 C2 118.4(3) . . ? C3 C4 C5 121.3(3) . . ? C6 C5 C4 121.2(3) . . ? C5 C6 C7 118.0(3) . . ? C6 C7 C2 121.2(3) . . ? C6 C7 C8 133.0(3) . . ? C2 C7 C8 105.7(2) . . ? N1 C8 C7 110.6(2) . . ? N1 C8 C9 121.8(2) . . ? C7 C8 C9 127.5(3) . . ? C10 C9 C14 118.9(3) . . ? C10 C9 C8 121.7(3) . . ? C14 C9 C8 119.4(3) . . ? C9 C10 C11 120.5(3) . . ? C12 C11 C10 120.4(3) . . ? C11 C12 C13 119.7(3) . . ? C12 C13 C14 120.6(3) . . ? C13 C14 C9 119.8(3) . . ? N2 C15 N3 127.6(2) . . ? N2 C15 C16 124.6(2) . . ? N3 C15 C16 107.7(2) . . ? C17 C16 C21 120.1(3) . . ? C17 C16 C15 132.7(3) . . ? C21 C16 C15 107.1(2) . . ? C18 C17 C16 117.9(3) . . ? C17 C18 C19 122.6(3) . . ? C20 C19 C18 120.0(3) . . ? C19 C20 C21 118.3(3) . . ? C20 C21 C16 121.1(3) . . ? C20 C21 C22 132.9(3) . . ? C16 C21 C22 105.8(2) . . ? N3 C22 C21 110.4(2) . . ? N3 C22 C23 121.7(2) . . ? C21 C22 C23 127.9(3) . . ? C24 C23 C28 119.0(3) . . ? C24 C23 C22 120.9(3) . . ? C28 C23 C22 120.1(3) . . ? C25 C24 C23 120.6(3) . . ? C26 C25 C24 119.6(3) . . ? C25 C26 C27 120.4(3) . . ? C28 C27 C26 120.1(3) . . ? C27 C28 C23 120.3(3) . . ? N5 C29 N4 128.1(2) . . ? N5 C29 C30 124.0(2) . . ? N4 C29 C30 107.8(2) . . ? C31 C30 C35 120.4(3) . . ? C31 C30 C29 132.7(3) . . ? C35 C30 C29 106.9(2) . . ? C32 C31 C30 118.4(3) . . ? C31 C32 C33 121.5(3) . . ? C34 C33 C32 120.9(3) . . ? C33 C34 C35 117.9(3) . . ? C34 C35 C30 120.8(3) . . ? C34 C35 C36 133.0(3) . . ? C30 C35 C36 106.1(2) . . ? N4 C36 C35 110.3(2) . . ? N4 C36 C37 122.8(2) . . ? C35 C36 C37 126.9(2) . . ? C38 C37 C42 119.2(3) . . ? C38 C37 C36 121.1(3) . . ? C42 C37 C36 119.6(3) . . ? C37 C38 C39 120.3(3) . . ? C40 C39 C38 120.1(3) . . ? C39 C40 C41 120.3(3) . . ? C40 C41 C42 120.5(3) . . ? C41 C42 C37 119.6(3) . . ? N5 C43 N6 127.7(2) . . ? N5 C43 C44 124.6(2) . . ? N6 C43 C44 107.7(2) . . ? C45 C44 C49 120.6(3) . . ? C45 C44 C43 132.0(3) . . ? C49 C44 C43 107.4(2) . . ? C46 C45 C44 117.8(3) . . ? C45 C46 C47 122.0(3) . . ? C48 C47 C46 120.7(3) . . ? C47 C48 C49 117.9(3) . . ? C48 C49 C44 120.8(2) . . ? C48 C49 C50 133.1(3) . . ? C44 C49 C50 106.0(2) . . ? N6 C50 C49 110.2(2) . . ? N6 C50 C51 123.2(2) . . ? C49 C50 C51 126.5(2) . . ? C56 C51 C52 118.4(3) . . ? C56 C51 C50 120.1(3) . . ? C52 C51 C50 121.5(3) . . ? C53 C52 C51 120.5(3) . . ? C54 C53 C52 120.0(3) . . ? C55 C54 C53 120.3(3) . . ? C54 C55 C56 120.3(3) . . ? C55 C56 C51 120.4(3) . . ? C58 C57 C62 121.7(4) . . ? C58 C57 Cl1 119.3(3) . . ? C62 C57 Cl1 119.0(3) . . ? C57 C58 C59 119.4(4) . . ? C58 C59 C60 120.0(4) . . ? C61 C60 C59 119.8(4) . . ? C60 C61 C62 120.9(5) . . ? C57 C62 C61 118.1(4) . . ? C8 N1 C1 108.5(2) . . ? C8 N1 Zn1 129.00(17) . . ? C1 N1 Zn1 120.93(18) . . ? C15 N2 C1 127.1(2) . . ? C22 N3 C15 108.9(2) . . ? C22 N3 Zn1 128.45(18) . . ? C15 N3 Zn1 121.66(18) . . ? C36 N4 C29 108.8(2) . . ? C36 N4 Zn1 130.19(18) . . ? C29 N4 Zn1 120.34(18) . . ? C29 N5 C43 128.0(2) . . ? C50 N6 C43 108.6(2) . . ? C50 N6 Zn1 130.58(18) . . ? C43 N6 Zn1 120.42(18) . . ? N3 Zn1 N4 126.78(9) . . ? N3 Zn1 N1 94.22(9) . . ? N4 Zn1 N1 107.63(9) . . ? N3 Zn1 N6 108.82(10) . . ? N4 Zn1 N6 95.34(9) . . ? N1 Zn1 N6 127.50(9) . . ? 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 C1 N2 1.324(4) . ? C1 N1 1.411(3) . ? C1 C2 1.441(4) . ? C2 C3 1.408(4) . ? C2 C7 1.412(4) . ? C3 C4 1.375(5) . ? C4 C5 1.403(5) . ? C5 C6 1.386(4) . ? C6 C7 1.392(4) . ? C7 C8 1.449(4) . ? C8 N1 1.340(4) . ? C8 C9 1.470(4) . ? C9 C10 1.392(4) . ? C9 C14 1.401(4) . ? C10 C11 1.394(4) . ? C11 C12 1.371(5) . ? C12 C13 1.389(5) . ? C13 C14 1.390(4) . ? C15 N2 1.319(4) . ? C15 N3 1.405(3) . ? C15 C16 1.442(4) . ? C16 C17 1.406(4) . ? C16 C21 1.415(4) . ? C17 C18 1.371(5) . ? C18 C19 1.409(5) . ? C19 C20 1.392(4) . ? C20 C21 1.398(4) . ? C21 C22 1.444(4) . ? C22 N3 1.341(4) . ? C22 C23 1.467(4) . ? C23 C24 1.400(4) . ? C23 C28 1.402(4) . ? C24 C25 1.393(4) . ? C25 C26 1.385(5) . ? C26 C27 1.394(5) . ? C27 C28 1.383(4) . ? C29 N5 1.315(3) . ? C29 N4 1.410(3) . ? C29 C30 1.445(4) . ? C30 C31 1.397(4) . ? C30 C35 1.410(4) . ? C31 C32 1.375(4) . ? C32 C33 1.406(5) . ? C33 C34 1.383(4) . ? C34 C35 1.404(4) . ? C35 C36 1.451(4) . ? C36 N4 1.335(4) . ? C36 C37 1.470(4) . ? C37 C38 1.392(4) . ? C37 C42 1.405(4) . ? C38 C39 1.395(4) . ? C39 C40 1.376(5) . ? C40 C41 1.381(6) . ? C41 C42 1.393(4) . ? C43 N5 1.319(4) . ? C43 N6 1.410(3) . ? C43 C44 1.440(4) . ? C44 C45 1.408(4) . ? C44 C49 1.408(4) . ? C45 C46 1.373(4) . ? C46 C47 1.402(4) . ? C47 C48 1.394(4) . ? C48 C49 1.398(4) . ? C49 C50 1.446(3) . ? C50 N6 1.344(4) . ? C50 C51 1.464(4) . ? C51 C56 1.399(4) . ? C51 C52 1.403(4) . ? C52 C53 1.389(4) . ? C53 C54 1.386(6) . ? C54 C55 1.370(6) . ? C55 C56 1.394(4) . ? C57 C58 1.368(6) . ? C57 C62 1.377(6) . ? C57 Cl1 1.743(4) . ? C58 C59 1.374(6) . ? C59 C60 1.382(7) . ? C60 C61 1.368(7) . ? C61 C62 1.386(6) . ? N1 Zn1 1.996(2) . ? N3 Zn1 1.991(2) . ? N4 Zn1 1.993(2) . ? N6 Zn1 1.998(2) . ? loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 0.000 0.500 174 33 ' ' 2 0.000 0.500 0.000 26 2 ' '