#------------------------------------------------------------------------------ #$Date: 2023-11-28 01:41:14 +0200 (Tue, 28 Nov 2023) $ #$Revision: 287819 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/77/7247797.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_7247797 loop_ _publ_author_name 'Yang, Yuanyu' 'Xue, Jian-Hua' 'Yang, Dong-Dong' 'Zhang, Liyang' 'Ma, Qi' 'Zhao, Xuan' _publ_section_title ; Effects of solvents and metal ions on the synthesis, structural diversity and magnetic properties of 5'-nitro-[1,1':3',1''-terphenyl]-3,3'',5,5''-tetracarboxylic acid ligand and a highly sensitive sensor for Fe3+ ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D3CE01076G _journal_year 2023 _chemical_formula_sum 'C32 H27 N3 O15 Zn2' _chemical_formula_weight 824.30 _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 mixed _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2020-07-25 deposited with the CCDC. 2023-11-27 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 113.608(7) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 18.995(4) _cell_length_b 11.667(3) _cell_length_c 16.273(3) _cell_measurement_reflns_used 5655 _cell_measurement_temperature 297(2) _cell_measurement_theta_max 27.70 _cell_measurement_theta_min 2.80 _cell_volume 3304.5(13) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2014 (Sheldrick 2014)' _computing_structure_solution 'SHELXS-97 (Sheldrick 2008)' _diffrn_ambient_temperature 297(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0478 _diffrn_reflns_av_unetI/netI 0.0436 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.991 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 18212 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.991 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.417 _diffrn_reflns_theta_min 2.797 _exptl_absorpt_coefficient_mu 1.531 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.657 _exptl_crystal_description block _exptl_crystal_F_000 1680 _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _exptl_transmission_factor_max 0.7457 _exptl_transmission_factor_min 0.6532 _refine_diff_density_max 2.168 _refine_diff_density_min -0.646 _refine_diff_density_rms 0.113 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.988 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 244 _refine_ls_number_reflns 4114 _refine_ls_number_restraints 9 _refine_ls_restrained_S_all 0.987 _refine_ls_R_factor_all 0.0868 _refine_ls_R_factor_gt 0.0567 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0655P)^2^+22.2209P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1479 _refine_ls_wR_factor_ref 0.1633 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2923 _reflns_number_total 4114 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d3ce01076g2.cif _cod_data_source_block complex4 _cod_original_cell_volume 3304.4(12) _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 7247797 _shelx_shelxl_version_number 2014/7 _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_res_file ; L80+Zn.res created by SHELXL-2014/7 TITL L80+Zn in C2/c CELL 0.71073 18.99460 11.66650 16.27340 90.0000 113.6080 90.0000 ZERR 4.00 0.00420 0.00250 0.00340 0.0000 0.0066 0.0000 LATT 7 SYMM -X, Y, 0.5-Z SFAC C H N O Zn UNIT 128 108 12 60 8 L.S. 10 ACTA BOND FMAP 2 PLAN 5 DFIX 0.82 0.01 O6 H6A O6 H6B DFIX 1.32 0.01 H6A H6B ISOR 0.02 O8 TEMP 23.810 WGHT 0.065500 22.220901 FVAR 0.07336 MOLE 1 ZN1 5 0.229279 0.324394 0.652672 11.00000 0.05059 0.04573 = 0.02342 -0.00102 0.00691 -0.02218 C1 1 0.304986 0.250718 0.840935 11.00000 0.04228 0.03022 = 0.02326 0.00070 0.00752 -0.00633 C2 1 0.323635 0.285360 0.936674 11.00000 0.02848 0.03026 = 0.01812 0.00101 0.00518 -0.00353 C3 1 0.287998 0.381137 0.953069 11.00000 0.02847 0.03129 = 0.02292 0.00521 0.00485 0.00070 AFIX 43 H3 2 0.251962 0.421219 0.905324 11.00000 -1.20000 AFIX 0 C4 1 0.305784 0.417506 1.040261 11.00000 0.02635 0.03316 = 0.02479 0.00261 0.00802 0.00192 C5 1 0.360164 0.356766 1.110890 11.00000 0.03025 0.03743 = 0.01907 -0.00159 0.00654 -0.00132 AFIX 43 H5 2 0.373196 0.382000 1.169368 11.00000 -1.20000 AFIX 0 C6 1 0.395382 0.259289 1.095917 11.00000 0.02589 0.02699 = 0.02059 0.00193 0.00316 -0.00155 C7 1 0.376473 0.224517 1.007588 11.00000 0.03173 0.02720 = 0.02208 -0.00141 0.00617 0.00018 AFIX 43 H7 2 0.399644 0.159699 0.996228 11.00000 -1.20000 AFIX 0 C8 1 0.266562 0.518700 1.059194 11.00000 0.04097 0.03726 = 0.03456 0.00099 0.01696 0.00675 C9 1 0.450147 0.193395 1.173610 11.00000 0.02775 0.03324 = 0.01917 0.00194 0.00345 0.00131 C10 1 0.451351 0.074348 1.173479 11.00000 0.02836 0.03284 = 0.02429 -0.00242 0.00249 -0.00247 AFIX 43 H10 2 0.420161 0.033172 1.123097 11.00000 -1.20000 AFIX 0 C11 1 0.500000 0.018745 1.250000 10.50000 0.03026 0.02729 = 0.02881 0.00000 0.00205 0.00000 C12 1 0.500000 0.251122 1.250000 10.50000 0.03222 0.02736 = 0.02178 0.00000 0.00216 0.00000 AFIX 43 H12 2 0.500001 0.330837 1.249999 10.50000 -1.20000 AFIX 0 C13 1 0.137508 0.120054 0.642659 11.00000 0.06035 0.05969 = 0.02702 -0.00010 0.00747 -0.02614 AFIX 43 H13 2 0.171317 0.114820 0.702558 11.00000 -1.20000 AFIX 0 C14 1 0.081305 0.039050 0.609014 11.00000 0.06014 0.05241 = 0.03126 0.00321 0.01160 -0.02646 AFIX 43 H14 2 0.077074 -0.019024 0.645922 11.00000 -1.20000 AFIX 0 C15 1 0.030511 0.043579 0.519617 11.00000 0.03110 0.03106 = 0.02982 -0.00197 0.01144 -0.00456 C16 1 0.041377 0.130562 0.469302 11.00000 0.06879 0.07353 = 0.03386 0.01965 -0.00752 -0.03993 AFIX 43 H16 2 0.009463 0.136865 0.408772 11.00000 -1.20000 AFIX 0 C17 1 0.099662 0.208618 0.508579 11.00000 0.07422 0.06634 = 0.03786 0.01767 -0.00169 -0.03911 AFIX 43 H17 2 0.106303 0.266045 0.472689 11.00000 -1.20000 AFIX 0 N1 3 0.500000 -0.107414 1.250000 10.50000 0.03506 0.03047 = 0.04408 0.00000 0.00024 0.00000 N2 3 0.146320 0.206681 0.593597 11.00000 0.03888 0.03783 = 0.03257 -0.00280 0.01168 -0.01221 O1 4 0.337047 0.167231 0.824593 11.00000 0.10221 0.04933 = 0.03101 0.00074 0.01894 0.02608 O2 4 0.255584 0.312301 0.782147 11.00000 0.05483 0.05514 = 0.02008 0.00457 0.00778 0.00853 O3 4 0.216661 0.572761 0.998351 11.00000 0.06169 0.05267 = 0.04687 0.01544 0.02015 0.02920 O4 4 0.287391 0.543067 1.141950 11.00000 0.06095 0.05797 = 0.04252 -0.00892 0.01367 0.02614 O5 4 0.514165 -0.156057 1.320347 11.00000 0.08497 0.03831 = 0.05967 0.01716 0.00630 0.00043 O6 4 0.316287 0.205571 0.652890 11.00000 0.06168 0.07216 = 0.04365 -0.01173 0.02190 -0.00856 AFIX 3 H6A 2 0.296294 0.155010 0.615832 11.00000 -1.50000 AFIX 0 H6B 2 0.331565 0.175118 0.702580 11.00000 -1.50000 O7 4 0.132297 0.441578 0.642872 11.00000 0.06732 0.04832 = 0.08305 -0.00261 0.02959 -0.00419 AFIX 3 H7A 2 0.138005 0.493806 0.612361 11.00000 -1.50000 H7B 2 0.140655 0.468026 0.692811 11.00000 -1.50000 AFIX 0 O8 4 0.041510 0.910881 0.764904 10.50000 0.10519 0.06582 = 0.05597 0.00952 0.01197 -0.01724 AFIX 3 H8A 2 0.086847 0.905090 0.799128 10.50000 -1.50000 H8B 2 0.017525 0.862762 0.779981 10.50000 -1.50000 AFIX 0 HKLF 4 REM L80+Zn in C2/c REM R1 = 0.0567 for 2923 Fo > 4sig(Fo) and 0.0868 for all 4114 data REM 244 parameters refined using 9 restraints END WGHT 0.0838 11.8049 REM Highest difference peak 2.168, deepest hole -0.646, 1-sigma level 0.113 Q1 1 -0.0023 0.5183 0.5105 11.00000 0.05 2.17 Q2 1 0.2634 0.2574 0.6643 11.00000 0.05 0.64 Q3 1 0.0990 0.1660 0.6350 11.00000 0.05 0.41 Q4 1 0.0442 0.0766 0.5945 11.00000 0.05 0.40 Q5 1 0.3134 0.2634 0.8900 11.00000 0.05 0.36 ; _shelx_res_checksum 54869 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 Zn1 Zn 0.22928(3) 0.32439(5) 0.65267(3) 0.04243(19) Uani 1 1 d . . . . . C1 C 0.3050(2) 0.2507(3) 0.8409(3) 0.0337(9) Uani 1 1 d . . . . . C2 C 0.3236(2) 0.2854(3) 0.9367(2) 0.0269(8) Uani 1 1 d . . . . . C3 C 0.2880(2) 0.3811(3) 0.9531(2) 0.0293(8) Uani 1 1 d . . . . . H3 H 0.2520 0.4212 0.9053 0.035 Uiso 1 1 calc R U . . . C4 C 0.3058(2) 0.4175(3) 1.0403(2) 0.0288(8) Uani 1 1 d . . . . . C5 C 0.3602(2) 0.3568(3) 1.1109(2) 0.0300(8) Uani 1 1 d . . . . . H5 H 0.3732 0.3820 1.1694 0.036 Uiso 1 1 calc R U . . . C6 C 0.3954(2) 0.2593(3) 1.0959(2) 0.0264(8) Uani 1 1 d . . . . . C7 C 0.3765(2) 0.2245(3) 1.0076(2) 0.0285(8) Uani 1 1 d . . . . . H7 H 0.3996 0.1597 0.9962 0.034 Uiso 1 1 calc R U . . . C8 C 0.2666(3) 0.5187(4) 1.0592(3) 0.0370(9) Uani 1 1 d . . . . . C9 C 0.4501(2) 0.1934(3) 1.1736(2) 0.0286(8) Uani 1 1 d . . . . . C10 C 0.4514(2) 0.0743(3) 1.1735(3) 0.0311(8) Uani 1 1 d . . . . . H10 H 0.4202 0.0332 1.1231 0.037 Uiso 1 1 calc R U . . . C11 C 0.5000 0.0187(5) 1.2500 0.0319(12) Uani 1 2 d S T P . . C12 C 0.5000 0.2511(5) 1.2500 0.0299(11) Uani 1 2 d S T P . . H12 H 0.5000 0.3308 1.2500 0.036 Uiso 1 2 calc R U P . . C13 C 0.1375(3) 0.1201(5) 0.6427(3) 0.0522(13) Uani 1 1 d . . . . . H13 H 0.1713 0.1148 0.7026 0.063 Uiso 1 1 calc R U . . . C14 C 0.0813(3) 0.0390(4) 0.6090(3) 0.0501(13) Uani 1 1 d . . . . . H14 H 0.0771 -0.0190 0.6459 0.060 Uiso 1 1 calc R U . . . C15 C 0.0305(2) 0.0436(3) 0.5196(3) 0.0309(8) Uani 1 1 d . . . . . C16 C 0.0414(3) 0.1306(5) 0.4693(3) 0.0677(19) Uani 1 1 d . . . . . H16 H 0.0095 0.1369 0.4088 0.081 Uiso 1 1 calc R U . . . C17 C 0.0997(3) 0.2086(5) 0.5086(3) 0.0671(18) Uani 1 1 d . . . . . H17 H 0.1063 0.2660 0.4727 0.081 Uiso 1 1 calc R U . . . N1 N 0.5000 -0.1074(4) 1.2500 0.0415(13) Uani 1 2 d S T P . . N2 N 0.1463(2) 0.2067(3) 0.5936(2) 0.0373(8) Uani 1 1 d . . . . . O1 O 0.3370(3) 0.1672(3) 0.8246(2) 0.0633(11) Uani 1 1 d . . . . . O2 O 0.25558(19) 0.3123(3) 0.78215(18) 0.0456(8) Uani 1 1 d . . . . . O3 O 0.2167(2) 0.5728(3) 0.9984(2) 0.0542(9) Uani 1 1 d . . . . . O4 O 0.2874(2) 0.5431(3) 1.1420(2) 0.0561(10) Uani 1 1 d . . . . . O5 O 0.5142(3) -0.1561(3) 1.3203(3) 0.0682(12) Uani 1 1 d . . . . . O6 O 0.3163(2) 0.2056(4) 0.6529(2) 0.0589(10) Uani 1 1 d D . . . . H6A H 0.2963 0.1550 0.6158 0.088 Uiso 1 1 d DR U . . . H6B H 0.332(4) 0.175(2) 0.7026(6) 0.088 Uiso 1 1 d D U . . . O7 O 0.1323(2) 0.4416(3) 0.6429(3) 0.0664(11) Uani 1 1 d . . . . . H7A H 0.1380 0.4938 0.6124 0.100 Uiso 1 1 d R U . . . H7B H 0.1407 0.4680 0.6928 0.100 Uiso 1 1 d R U . . . O8 O 0.0415(5) 0.9109(8) 0.7649(6) 0.082(3) Uani 0.5 1 d . U P . . H8A H 0.0868 0.9051 0.7991 0.123 Uiso 0.5 1 d R U P . . H8B H 0.0175 0.8628 0.7800 0.123 Uiso 0.5 1 d R U P . . 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 Zn1 0.0506(3) 0.0457(3) 0.0234(3) -0.0010(2) 0.0069(2) -0.0222(2) C1 0.042(2) 0.030(2) 0.0233(18) 0.0007(15) 0.0075(16) -0.0063(17) C2 0.0285(19) 0.0303(18) 0.0181(16) 0.0010(14) 0.0052(14) -0.0035(15) C3 0.0285(19) 0.031(2) 0.0229(18) 0.0052(15) 0.0048(14) 0.0007(15) C4 0.0263(18) 0.033(2) 0.0248(18) 0.0026(15) 0.0080(14) 0.0019(15) C5 0.0302(19) 0.037(2) 0.0191(17) -0.0016(15) 0.0065(14) -0.0013(16) C6 0.0259(18) 0.0270(18) 0.0206(16) 0.0019(14) 0.0032(13) -0.0016(14) C7 0.032(2) 0.0272(19) 0.0221(17) -0.0014(14) 0.0062(15) 0.0002(15) C8 0.041(2) 0.037(2) 0.035(2) 0.0010(18) 0.0170(18) 0.0068(19) C9 0.0277(19) 0.033(2) 0.0192(16) 0.0019(14) 0.0034(14) 0.0013(15) C10 0.0284(19) 0.033(2) 0.0243(18) -0.0024(15) 0.0025(15) -0.0025(16) C11 0.030(3) 0.027(3) 0.029(3) 0.000 0.002(2) 0.000 C12 0.032(3) 0.027(3) 0.022(2) 0.000 0.002(2) 0.000 C13 0.060(3) 0.060(3) 0.027(2) 0.000(2) 0.007(2) -0.026(3) C14 0.060(3) 0.052(3) 0.031(2) 0.003(2) 0.012(2) -0.026(2) C15 0.031(2) 0.031(2) 0.0298(19) -0.0020(16) 0.0114(16) -0.0046(16) C16 0.069(4) 0.074(4) 0.034(2) 0.020(2) -0.008(2) -0.040(3) C17 0.074(4) 0.066(4) 0.038(3) 0.018(2) -0.002(2) -0.039(3) N1 0.035(3) 0.030(3) 0.044(3) 0.000 0.000(2) 0.000 N2 0.0389(19) 0.0378(19) 0.0326(18) -0.0028(15) 0.0117(15) -0.0122(16) O1 0.102(3) 0.049(2) 0.0310(17) 0.0007(15) 0.0189(19) 0.026(2) O2 0.0548(19) 0.055(2) 0.0201(13) 0.0046(13) 0.0078(13) 0.0085(16) O3 0.062(2) 0.053(2) 0.0469(19) 0.0154(16) 0.0201(17) 0.0292(18) O4 0.061(2) 0.058(2) 0.0425(19) -0.0089(16) 0.0137(16) 0.0261(18) O5 0.085(3) 0.038(2) 0.060(2) 0.0172(17) 0.006(2) 0.0004(19) O6 0.062(2) 0.072(3) 0.044(2) -0.0117(18) 0.0219(18) -0.009(2) O7 0.067(3) 0.048(2) 0.083(3) -0.003(2) 0.030(2) -0.0042(19) O8 0.105(7) 0.066(5) 0.056(5) 0.010(4) 0.012(5) -0.017(5) 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' O O 0.0106 0.0060 '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 O4 Zn1 O2 104.06(15) 6_565 . ? O4 Zn1 N2 149.22(15) 6_565 . ? O2 Zn1 N2 106.04(15) . . ? O4 Zn1 O6 92.81(17) 6_565 . ? O2 Zn1 O6 94.96(14) . . ? N2 Zn1 O6 90.86(15) . . ? O4 Zn1 O7 89.34(16) 6_565 . ? O2 Zn1 O7 88.22(15) . . ? N2 Zn1 O7 85.34(15) . . ? O6 Zn1 O7 175.61(15) . . ? O1 C1 O2 124.6(4) . . ? O1 C1 C2 120.2(4) . . ? O2 C1 C2 115.2(4) . . ? C7 C2 C3 120.0(3) . . ? C7 C2 C1 121.1(4) . . ? C3 C2 C1 118.9(3) . . ? C2 C3 C4 120.4(3) . . ? C3 C4 C5 119.0(4) . . ? C3 C4 C8 121.1(3) . . ? C5 C4 C8 119.9(4) . . ? C6 C5 C4 121.5(4) . . ? C5 C6 C7 118.4(3) . . ? C5 C6 C9 119.7(3) . . ? C7 C6 C9 121.9(3) . . ? C2 C7 C6 120.8(4) . . ? O3 C8 O4 123.2(4) . . ? O3 C8 C4 121.7(4) . . ? O4 C8 C4 115.2(4) . . ? C12 C9 C10 118.5(4) . . ? C12 C9 C6 120.0(4) . . ? C10 C9 C6 121.4(3) . . ? C11 C10 C9 118.3(4) . . ? C10 C11 C10 123.9(5) . 2_657 ? C10 C11 N1 118.0(3) . . ? C10 C11 N1 118.0(3) 2_657 . ? C9 C12 C9 122.4(5) 2_657 . ? N2 C13 C14 123.2(4) . . ? C13 C14 C15 119.8(4) . . ? C16 C15 C14 116.5(4) . . ? C16 C15 C15 122.0(5) . 5_556 ? C14 C15 C15 121.4(5) . 5_556 ? C15 C16 C17 119.9(4) . . ? N2 C17 C16 123.8(5) . . ? O5 N1 O5 123.9(6) . 2_657 ? O5 N1 C11 118.0(3) . . ? O5 N1 C11 118.0(3) 2_657 . ? C17 N2 C13 116.7(4) . . ? C17 N2 Zn1 124.0(3) . . ? C13 N2 Zn1 119.3(3) . . ? C1 O2 Zn1 130.2(3) . . ? C8 O4 Zn1 108.9(3) . 6_566 ? 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 Zn1 O4 1.948(3) 6_565 ? Zn1 O2 1.966(3) . ? Zn1 N2 2.020(3) . ? Zn1 O6 2.156(4) . ? Zn1 O7 2.248(4) . ? C1 O1 1.233(5) . ? C1 O2 1.262(5) . ? C1 C2 1.508(5) . ? C2 C7 1.384(5) . ? C2 C3 1.387(6) . ? C3 C4 1.387(5) . ? C4 C5 1.393(5) . ? C4 C8 1.493(6) . ? C5 C6 1.389(6) . ? C6 C7 1.395(5) . ? C6 C9 1.489(5) . ? C8 O3 1.235(5) . ? C8 O4 1.274(5) . ? C9 C12 1.397(4) . ? C9 C10 1.389(5) . ? C10 C11 1.380(5) . ? C11 C10 1.380(5) 2_657 ? C11 N1 1.472(7) . ? C12 C9 1.397(4) 2_657 ? C13 N2 1.339(6) . ? C13 C14 1.365(6) . ? C14 C15 1.388(6) . ? C15 C16 1.370(6) . ? C15 C15 1.481(7) 5_556 ? C16 C17 1.377(7) . ? C17 N2 1.311(6) . ? N1 O5 1.208(4) . ? N1 O5 1.208(4) 2_657 ? O4 Zn1 1.948(3) 6_566 ? O8 O8 1.452(19) 2_556 ?