#------------------------------------------------------------------------------ #$Date: 2024-09-26 01:32:19 +0300 (Thu, 26 Sep 2024) $ #$Revision: 294890 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/93/7249372.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_7249372 loop_ _publ_author_name 'Chen, Jiali' 'Fu, Yuying' 'Liu, Qiaoyun' 'Shen, Shoujie' 'Liu, Jinjian' _publ_section_title ; Design and synthesis of two functional coordination polymers based on the 1,1′-bis(3-carboxybenzyl)-4,4′-bipyridinium ligand ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D4CE00732H _journal_year 2024 _chemical_formula_moiety 'C21 H14 N O6 Zn' _chemical_formula_sum 'C21 H14 N O6 Zn' _chemical_formula_weight 441.70 _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 _atom_sites_solution_primary dual _audit_creation_date 2024-01-09 _audit_creation_method ; Olex2 1.3 (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) ; _audit_update_record ; 2024-01-09 deposited with the CCDC. 2024-09-16 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 127.242(2) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 20.1367(18) _cell_length_b 11.0593(11) _cell_length_c 21.1107(18) _cell_measurement_reflns_used 7260 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 24.375 _cell_measurement_theta_min 2.237 _cell_volume 3742.6(6) _computing_cell_refinement 'SAINT v8.37A (Bruker, 2015)' _computing_data_reduction 'SAINT v8.37A (Bruker, 2015)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2014/7 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0789 _diffrn_reflns_av_unetI/netI 0.0712 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 26521 _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 28.499 _diffrn_reflns_theta_min 2.147 _diffrn_source_current 1.0 _diffrn_source_power 0.05 _diffrn_source_voltage 50.0 _exptl_absorpt_coefficient_mu 1.352 _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.568 _exptl_crystal_description block _exptl_crystal_F_000 1800 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.2 _refine_diff_density_max 0.839 _refine_diff_density_min -0.482 _refine_diff_density_rms 0.075 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.080 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 262 _refine_ls_number_reflns 4736 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.080 _refine_ls_R_factor_all 0.1225 _refine_ls_R_factor_gt 0.0577 _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^)+(0.0495P)^2^+5.2375P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1096 _refine_ls_wR_factor_ref 0.1320 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2902 _reflns_number_total 4736 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4ce00732h2.cif _cod_data_source_block mo_2024010812_0m _cod_database_code 7249372 _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_estimated_absorpt_t_max 0.774 _shelx_estimated_absorpt_t_min 0.774 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups 2.a Secondary CH2 refined with riding coordinates: C7(H7A,H7B) 2.b Aromatic/amide H refined with riding coordinates: C19(H19), C22(H22), C6(H6), C2(H2), C3(H3), C17(H17), C18(H18), C9(H9), C4(H4), C12(H12), C10(H10), C11(H11) ; _shelx_res_file ; mo_2024010812_0m.res created by SHELXL-2014/7 TITL mo_2024010812_0m_a.res in C2/c REM Old TITL mo_2024010812_0m in C2/c #15 REM SHELXT solution in C2/c REM R1 0.147, Rweak 0.017, Alpha 0.043, Orientation as input REM Formula found by SHELXT: C20 O5 N3 Zn CELL 0.71073 20.1367 11.0593 21.1107 90 127.242 90 ZERR 8 0.0018 0.0011 0.0018 0 0.002 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H N O Zn UNIT 168 112 8 48 8 L.S. 10 0 0 PLAN 10 SIZE 0.2 0.2 0.2 CONF BOND $H list 4 MORE -1 fmap 2 53 acta REM REM REM WGHT 0.049500 5.237500 FVAR 0.18965 ZN1 5 0.883052 0.598318 0.693438 11.00000 0.04294 0.03451 = 0.03539 0.00073 0.02055 -0.00525 O5 4 0.568794 0.799765 0.347226 11.00000 0.05223 0.05446 = 0.04967 0.01538 0.03156 0.00020 O6 4 0.436219 0.827852 0.298284 11.00000 0.05586 0.06495 = 0.04298 0.01350 0.02757 0.02350 O3 4 0.769277 0.657925 0.618311 11.00000 0.04060 0.07376 = 0.04696 0.01177 0.02505 0.00251 N1 3 0.715572 -0.030195 0.641980 11.00000 0.06395 0.03813 = 0.05033 -0.00463 0.04002 -0.01027 O1 4 0.868654 0.418219 0.717188 11.00000 0.10705 0.04220 = 0.08029 -0.01358 0.06634 0.00640 C21 1 0.509194 0.791033 0.349992 11.00000 0.04867 0.02489 = 0.03704 -0.00316 0.02348 0.00392 C20 1 0.525767 0.733358 0.422131 11.00000 0.04209 0.02554 = 0.03786 -0.00267 0.02509 0.00155 O2 4 0.911180 0.439776 0.647335 11.00000 0.13382 0.04697 = 0.11112 -0.00247 0.09370 -0.01111 O4 4 0.728919 0.615256 0.692226 11.00000 0.06241 0.17139 = 0.05343 0.04626 0.03638 0.03195 C19 1 0.461605 0.709981 0.426861 11.00000 0.04203 0.04085 = 0.04566 -0.00477 0.02366 0.00106 AFIX 43 H19 2 0.406682 0.724712 0.383251 11.00000 -1.20000 AFIX 0 C22 1 0.607425 0.708963 0.487326 11.00000 0.04512 0.02896 = 0.04165 -0.00043 0.02888 0.00188 AFIX 43 H22 2 0.650628 0.722391 0.483718 11.00000 -1.20000 AFIX 0 C1 1 0.545510 -0.007367 0.529704 11.00000 0.06440 0.02865 = 0.05184 -0.01000 0.04340 -0.00769 C16 1 0.625361 0.665052 0.557424 11.00000 0.04576 0.03454 = 0.04003 0.00084 0.02770 0.00101 C6 1 0.665645 -0.047950 0.662355 11.00000 0.06713 0.05010 = 0.05016 -0.00305 0.04284 -0.00948 AFIX 43 H6 2 0.688615 -0.067390 0.714765 11.00000 -1.20000 AFIX 0 C15 1 0.714184 0.642748 0.628783 11.00000 0.04881 0.05549 = 0.04312 0.00717 0.02599 0.00970 C2 1 0.581301 -0.038212 0.607856 11.00000 0.06518 0.04720 = 0.05305 -0.00744 0.04593 -0.00842 AFIX 43 H2 2 0.547408 -0.052410 0.623263 11.00000 -1.20000 AFIX 0 C3 1 0.598765 0.008794 0.510064 11.00000 0.06514 0.05603 = 0.04859 -0.00528 0.04007 -0.01029 AFIX 43 H3 2 0.577454 0.029112 0.458195 11.00000 -1.20000 AFIX 0 C17 1 0.559838 0.643746 0.560985 11.00000 0.05560 0.05624 = 0.04814 0.00869 0.03537 0.00112 AFIX 43 H17 2 0.570942 0.614825 0.607892 11.00000 -1.20000 AFIX 0 C18 1 0.478987 0.664673 0.496419 11.00000 0.04668 0.06048 = 0.06062 0.00167 0.03714 -0.00189 AFIX 43 H18 2 0.435661 0.648326 0.499425 11.00000 -1.20000 AFIX 0 C9 1 0.853740 0.164498 0.693936 11.00000 0.06521 0.04139 = 0.05469 -0.00589 0.04354 -0.00272 AFIX 43 H9 2 0.828466 0.197567 0.715015 11.00000 -1.20000 AFIX 0 C4 1 0.682860 -0.004880 0.566450 11.00000 0.07225 0.05952 = 0.06301 -0.00417 0.05309 -0.00967 AFIX 43 H4 2 0.717982 0.003607 0.551945 11.00000 -1.20000 AFIX 0 C8 1 0.853930 0.040308 0.685671 11.00000 0.05713 0.04239 = 0.06174 -0.00644 0.04093 -0.00679 C7 1 0.808268 -0.040571 0.704432 11.00000 0.05867 0.05499 = 0.06211 0.00233 0.03714 -0.00344 AFIX 23 H7A 2 0.822577 -0.018717 0.755844 11.00000 -1.20000 H7B 2 0.825353 -0.123684 0.707428 11.00000 -1.20000 AFIX 0 C14 1 0.889866 0.374802 0.679199 11.00000 0.06563 0.04325 = 0.05616 -0.00536 0.03716 -0.00296 C13 1 0.890493 0.239459 0.671333 11.00000 0.06163 0.03412 = 0.06081 -0.00719 0.04201 -0.00265 C12 1 0.929041 0.188897 0.640940 11.00000 0.09169 0.04912 = 0.09307 -0.01189 0.07562 -0.01250 AFIX 43 H12 2 0.953454 0.238710 0.624765 11.00000 -1.20000 AFIX 0 C10 1 0.892938 -0.008041 0.655838 11.00000 0.08514 0.03921 = 0.09764 -0.01007 0.06874 0.00241 AFIX 43 H10 2 0.893300 -0.091335 0.650000 11.00000 -1.20000 AFIX 0 C11 1 0.931207 0.065967 0.634721 11.00000 0.10347 0.05543 = 0.11581 -0.01246 0.09345 -0.00107 AFIX 43 H11 2 0.958787 0.032513 0.616074 11.00000 -1.20000 AFIX 0 HKLF 4 REM mo_2024010812_0m_a.res in C2/c REM R1 = 0.0577 for 2902 Fo > 4sig(Fo) and 0.1225 for all 4736 data REM 262 parameters refined using 0 restraints END WGHT 0.0494 5.2744 REM Highest difference peak 0.839, deepest hole -0.482, 1-sigma level 0.075 Q1 1 0.8807 0.6792 0.6967 11.00000 0.05 0.84 Q2 1 0.8988 0.6607 0.6834 11.00000 0.05 0.58 Q3 1 0.8755 0.5105 0.7034 11.00000 0.05 0.53 Q4 1 0.4349 0.8506 0.2632 11.00000 0.05 0.35 Q5 1 0.9416 0.5364 0.7438 11.00000 0.05 0.33 Q6 1 0.7953 0.6018 0.6267 11.00000 0.05 0.33 Q7 1 0.5609 0.9041 0.3189 11.00000 0.05 0.31 Q8 1 0.4383 0.7646 0.2865 11.00000 0.05 0.30 Q9 1 0.8230 0.2210 0.6244 11.00000 0.05 0.29 Q10 1 0.7764 0.6741 0.5844 11.00000 0.05 0.29 ; _shelx_res_checksum 48806 _shelx_hkl_file ; -4 0 0 3308.85 143.41 -4 0 0 3358.37 143.70 4 0 0 3522.58 143.71 -4 0 0 3290.06 144.08 4 0 0 3423.12 144.08 4 0 0 3301.06 143.41 -6 0 0 1778.08 80.75 6 0 0 1811.97 80.34 6 0 0 1895.22 80.77 -6 0 0 1914.77 79.68 -6 0 0 1938.78 80.43 -6 0 0 1888.99 81.61 6 0 0 1844.22 81.31 8 0 0 399.88 19.95 8 0 0 396.41 19.20 8 0 0 379.93 18.46 -8 0 0 407.69 17.46 -8 0 0 389.10 18.47 -10 0 0 131.05 8.85 10 0 0 143.75 9.10 10 0 0 144.63 8.96 10 0 0 129.54 9.54 -10 0 0 134.75 6.62 12 0 0 329.67 19.00 12 0 0 331.13 17.38 12 0 0 350.75 18.14 14 0 0 31.62 5.05 14 0 0 46.70 6.35 14 0 0 41.88 8.01 16 0 0 45.79 6.37 16 0 0 52.08 9.81 16 0 0 47.48 8.26 18 0 0 73.30 11.99 18 0 0 56.63 10.57 18 0 0 73.42 9.97 20 0 0 4.83 10.30 20 0 0 22.85 12.21 -1 -1 0 1602.82 70.20 1 1 0 1570.06 70.22 -1 1 0 1744.65 70.32 -1 1 0 1650.17 70.43 3 -1 0 604.55 26.68 3 -1 0 572.67 26.11 -3 -1 0 598.43 26.35 -3 -1 0 582.38 26.04 3 -1 0 594.82 26.53 -3 -1 0 602.84 26.28 -3 1 0 625.30 26.50 -3 1 0 603.91 26.12 3 1 0 582.64 26.30 -3 1 0 628.01 26.73 3 1 0 623.96 26.34 3 1 0 612.61 26.03 3 1 0 574.98 26.22 5 -1 0 1241.26 54.82 5 -1 0 1261.34 53.95 -5 -1 0 1282.25 54.13 -5 -1 0 1200.68 53.54 -5 -1 0 1236.94 54.37 5 -1 0 1269.96 54.55 -5 1 0 1261.54 54.90 -5 1 0 1294.10 54.48 5 1 0 1297.22 53.51 -5 1 0 1268.34 53.99 5 1 0 1146.88 54.76 5 1 0 1229.45 54.26 5 1 0 1246.92 54.14 7 -1 0 -0.74 1.73 7 -1 0 1.94 2.47 -7 -1 0 1.20 2.54 7 -1 0 2.77 2.77 -7 -1 0 -1.15 1.28 -7 -1 0 2.08 1.85 -7 1 0 1.53 3.18 7 1 0 0.41 1.97 7 1 0 -1.97 2.78 -7 1 0 0.26 2.72 7 1 0 0.48 1.57 -7 1 0 -2.52 1.68 7 1 0 -1.02 2.00 9 -1 0 355.17 17.91 -9 -1 0 354.39 17.01 9 -1 0 349.78 18.35 9 -1 0 374.55 17.08 -9 1 0 341.21 16.83 -9 1 0 309.48 16.15 9 1 0 357.51 17.21 9 1 0 352.43 18.49 9 1 0 354.48 17.54 11 -1 0 -2.60 3.19 11 -1 0 -2.54 3.12 11 -1 0 1.24 3.70 11 1 0 -2.89 2.94 11 1 0 -0.55 2.92 11 1 0 3.84 3.67 -11 1 0 0.44 2.50 13 -1 0 119.35 10.37 13 -1 0 123.38 8.99 13 -1 0 132.13 10.08 -13 1 0 95.43 5.72 13 1 0 110.59 10.02 13 1 0 113.70 9.04 13 1 0 120.44 9.30 15 -1 0 -3.73 5.40 15 -1 0 5.20 6.81 15 -1 0 2.94 4.06 15 1 0 -3.56 4.90 15 1 0 12.31 6.72 15 1 0 4.28 4.39 17 -1 0 73.22 12.15 17 -1 0 75.29 11.44 17 -1 0 61.80 8.87 17 1 0 58.78 9.61 17 1 0 83.26 12.67 17 1 0 67.07 9.38 19 -1 0 1.35 11.00 19 -1 0 -17.74 8.61 19 -1 0 -5.31 7.07 19 1 0 -18.27 7.81 19 1 0 -1.94 10.37 19 1 0 -1.51 6.92 21 -1 0 -12.29 11.27 21 -1 0 4.36 15.21 21 1 0 -6.29 10.21 21 1 0 6.78 12.76 0 -2 0 696.15 31.60 0 -2 0 695.27 31.17 0 2 0 729.89 31.21 0 2 0 731.31 31.63 0 2 0 728.17 31.49 -2 -2 0 1205.98 52.34 2 -2 0 1188.17 52.56 -2 -2 0 1175.16 52.21 2 -2 0 1215.66 52.67 -2 2 0 1275.63 52.62 2 2 0 1195.92 52.32 -2 2 0 1246.04 52.56 2 2 0 1177.18 52.25 -4 -2 0 995.04 43.39 4 -2 0 989.77 43.96 -4 -2 0 1076.96 43.45 4 -2 0 980.77 43.80 4 -2 0 942.81 43.12 -4 -2 0 925.92 43.31 4 2 0 965.86 43.28 -4 2 0 1043.90 43.91 4 2 0 985.28 43.17 -4 2 0 1036.88 43.68 4 2 0 961.09 43.37 -4 2 0 1035.77 43.15 4 2 0 957.22 43.31 -6 -2 0 2.93 2.19 -6 -2 0 2.74 1.68 6 -2 0 4.24 3.02 6 -2 0 -0.34 1.39 6 -2 0 -1.00 2.76 -6 2 0 3.58 2.50 -6 2 0 -0.24 2.33 6 2 0 2.50 1.62 6 2 0 3.34 2.65 -6 2 0 4.07 1.59 6 2 0 1.03 1.88 6 2 0 0.94 1.78 8 -2 0 5.82 3.75 -8 -2 0 6.70 2.57 8 -2 0 6.88 2.34 8 -2 0 1.45 3.63 8 2 0 5.55 3.87 -8 2 0 6.65 2.36 8 2 0 5.78 2.12 8 2 0 1.94 2.54 8 2 0 5.14 2.81 10 -2 0 73.29 7.26 10 -2 0 76.36 6.85 10 -2 0 79.84 7.46 -10 2 0 62.95 6.29 10 2 0 70.87 6.21 10 2 0 69.62 7.17 10 2 0 63.28 6.90 12 -2 0 10.81 5.17 12 -2 0 13.56 5.09 12 -2 0 7.05 3.79 12 2 0 11.19 3.88 -12 2 0 3.40 4.08 12 2 0 10.64 3.58 12 2 0 7.80 4.80 14 -2 0 2.42 5.83 14 -2 0 11.06 3.98 14 -2 0 4.23 5.95 -14 2 0 8.46 3.70 14 2 0 10.50 5.97 14 2 0 0.49 3.72 14 2 0 4.99 4.41 16 -2 0 4.00 8.07 16 -2 0 -4.52 6.64 16 -2 0 -5.88 4.70 16 2 0 -5.89 7.30 16 2 0 -1.48 5.30 16 2 0 -3.94 5.66 18 -2 0 2.23 5.69 18 -2 0 -1.07 9.92 18 -2 0 -3.34 8.30 18 2 0 -6.48 6.54 18 2 0 -13.00 7.30 18 2 0 -4.36 8.87 20 -2 0 -11.44 12.05 20 2 0 -5.45 11.52 1 -3 0 525.66 24.50 -1 -3 0 528.58 24.67 -1 -3 0 513.18 23.87 1 -3 0 529.52 23.88 1 -3 0 512.58 24.32 -1 3 0 548.04 23.91 -1 3 0 551.38 24.48 1 3 0 513.14 23.88 -1 3 0 557.01 24.39 1 3 0 537.64 24.15 1 3 0 540.25 24.64 -3 -3 0 17.96 2.11 3 -3 0 10.49 2.29 -3 -3 0 17.49 2.45 3 -3 0 16.12 3.64 -3 3 0 8.43 2.32 3 3 0 15.96 2.42 -3 3 0 11.50 2.73 3 3 0 17.79 2.47 3 3 0 25.80 3.06 -5 -3 0 122.97 7.19 5 -3 0 116.21 8.02 -5 -3 0 130.53 7.31 5 -3 0 111.61 8.07 5 3 0 121.55 7.23 5 3 0 111.80 7.25 -5 3 0 123.41 7.74 -5 3 0 125.72 7.61 5 3 0 120.17 7.14 -5 3 0 133.14 7.04 5 3 0 116.91 7.07 7 -3 0 21.39 5.09 7 -3 0 20.14 3.09 -7 -3 0 19.75 3.54 7 -3 0 19.97 4.71 7 3 0 21.86 3.55 7 3 0 22.56 3.24 7 3 0 24.44 3.38 -7 3 0 24.78 3.29 -7 3 0 22.52 4.85 9 -3 0 25.30 3.93 9 -3 0 31.40 5.57 9 -3 0 29.45 5.91 -9 3 0 28.74 4.16 9 3 0 35.89 4.21 9 3 0 23.47 3.98 9 3 0 24.68 4.14 11 -3 0 0.49 4.66 11 -3 0 3.47 4.69 11 -3 0 1.70 3.63 11 3 0 0.90 2.95 11 3 0 0.00 3.01 11 3 0 4.13 3.52 11 3 0 -3.83 4.21 13 -3 0 1.84 5.41 13 -3 0 -0.56 3.73 13 -3 0 -7.70 5.01 13 3 0 3.87 3.68 13 3 0 -1.21 3.69 13 3 0 3.38 5.36 15 -3 0 0.86 7.12 15 -3 0 9.18 7.51 15 -3 0 5.48 4.45 15 3 0 12.97 6.00 15 3 0 8.48 5.47 15 3 0 20.15 8.40 17 -3 0 21.35 5.99 17 -3 0 16.26 8.73 17 -3 0 35.53 11.17 17 3 0 25.42 9.79 17 3 0 33.84 7.89 17 3 0 21.78 7.23 19 -3 0 -8.56 10.71 19 3 0 -6.21 8.79 19 3 0 4.85 10.77 19 3 0 -7.42 8.15 21 -3 0 -24.60 14.47 21 3 0 -22.11 11.79 21 3 0 13.69 13.68 0 -4 0 69.06 4.86 0 -4 0 67.81 5.68 0 4 0 66.58 4.77 0 4 0 68.53 5.50 0 4 0 77.77 5.58 0 4 0 68.72 4.97 -2 -4 0 201.39 10.63 2 -4 0 209.38 10.67 -2 -4 0 211.14 11.79 2 -4 0 196.91 11.50 2 -4 0 207.55 11.37 2 4 0 198.98 10.72 -2 4 0 226.45 11.35 2 4 0 211.63 11.61 2 4 0 205.61 11.08 -2 4 0 208.62 11.27 4 -4 0 283.80 15.13 4 -4 0 279.25 14.93 -4 -4 0 289.99 14.17 -4 -4 0 264.76 14.25 4 4 0 283.13 14.30 -4 4 0 281.24 14.54 4 4 0 300.61 14.61 4 4 0 312.31 15.77 4 4 0 262.40 14.23 -4 4 0 265.65 14.66 -6 -4 0 133.69 8.44 6 -4 0 138.55 9.80 6 -4 0 129.92 10.23 -6 4 0 136.27 9.29 6 4 0 155.12 8.76 6 4 0 134.54 8.39 6 4 0 123.20 8.32 -6 4 0 138.17 8.15 8 -4 0 536.05 26.92 8 -4 0 492.88 25.90 8 4 0 502.35 24.42 -8 4 0 524.21 24.67 8 4 0 533.68 24.88 8 4 0 529.54 24.90 10 -4 0 1.01 4.93 10 -4 0 8.19 4.90 10 4 0 1.32 4.13 10 4 0 0.18 2.89 10 4 0 2.36 2.91 12 -4 0 135.10 11.82 12 -4 0 134.54 11.97 12 4 0 139.48 9.64 12 4 0 103.77 8.63 12 4 0 134.72 9.77 12 4 0 129.12 11.64 14 -4 0 -4.57 7.04 14 -4 0 -10.75 6.61 14 4 0 -0.30 6.71 14 4 0 -1.01 4.87 14 4 0 0.01 5.19 16 -4 0 21.48 9.35 16 -4 0 52.54 12.89 16 4 0 39.30 7.29 16 4 0 47.66 10.60 16 4 0 48.40 8.25 18 -4 0 3.79 11.18 18 -4 0 14.06 11.80 18 4 0 26.82 10.69 18 4 0 30.45 8.83 18 4 0 26.21 7.84 20 -4 0 -20.60 12.06 20 -4 0 -8.21 13.42 20 4 0 11.63 10.07 20 4 0 20.50 13.05 1 -5 0 641.46 29.55 -1 -5 0 594.49 28.22 -1 -5 0 624.96 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22.76 16.67 -20 0 26 6.34 15.15 -18 0 26 6.95 14.95 -16 0 26 3.60 15.31 -14 0 26 18.10 16.18 -14 0 26 -4.95 8.92 -12 0 26 10.07 15.97 -12 0 26 14.99 9.68 -10 0 26 2.90 9.19 -10 0 26 -10.03 15.64 -8 0 26 50.08 16.70 -8 0 26 31.34 10.31 -23 -1 26 6.07 18.50 -23 1 26 -15.05 17.58 -21 -1 26 -15.56 15.27 -21 1 26 26.80 15.57 -19 -1 26 -6.96 11.03 -19 1 26 -22.27 14.40 -17 -1 26 44.93 16.12 -17 1 26 9.29 15.19 -15 -1 26 1.03 14.94 -15 1 26 11.89 15.37 -13 -1 26 7.73 8.92 -13 -1 26 7.07 11.86 -13 1 26 2.55 9.17 -13 1 26 5.53 14.56 -11 -1 26 13.21 15.74 -11 -1 26 3.33 8.74 -11 1 26 25.07 8.95 -11 1 26 0.86 14.71 -9 -1 26 3.16 9.82 -9 -1 26 18.63 16.42 -9 1 26 2.83 10.91 -9 1 26 3.87 15.11 -7 -1 26 11.18 10.10 -7 -1 26 3.35 16.90 -7 1 26 -18.10 15.28 -7 1 26 -4.12 9.64 -22 -2 26 10.78 17.57 -22 2 26 -31.64 16.35 -20 -2 26 11.62 12.42 -20 2 26 8.43 11.59 -18 -2 26 23.99 11.86 -18 2 26 -2.93 10.78 -16 -2 26 -3.06 15.84 -16 2 26 9.71 14.71 -14 -2 26 11.13 15.80 -14 2 26 16.67 15.53 -12 -2 26 14.60 9.28 -12 -2 26 7.27 15.74 -12 2 26 -10.47 9.45 -12 2 26 8.77 11.26 -10 -2 26 12.33 9.58 -10 -2 26 10.82 16.44 -10 2 26 -4.16 10.11 -10 2 26 -14.84 14.76 -8 -2 26 2.17 11.12 -8 -2 26 -7.39 19.08 -8 2 26 13.91 11.25 -8 2 26 8.94 17.60 -21 -3 26 24.76 17.67 21 -3 -26 25.76 20.18 -21 3 26 33.81 12.76 19 -3 -26 20.21 19.55 -19 -3 26 24.45 17.16 -19 3 26 -7.03 15.17 17 -3 -26 51.48 19.25 -17 -3 26 28.38 13.14 -17 3 26 23.49 15.78 -15 -3 26 17.28 16.58 -15 3 26 -3.44 11.33 -13 -3 26 6.49 12.83 -13 3 26 -4.09 10.77 -13 3 26 10.69 15.81 -11 -3 26 5.55 16.71 -11 3 26 3.34 9.08 -11 3 26 -14.28 14.35 -9 -3 26 13.50 10.10 -9 -3 26 1.22 16.88 -9 3 26 1.84 15.52 -9 3 26 6.97 9.92 -20 -4 26 26.19 18.98 20 -4 -26 26.38 20.54 -20 4 26 1.92 17.70 18 -4 -26 36.69 18.43 -18 -4 26 7.78 17.64 -18 4 26 -0.47 15.97 -16 -4 26 -0.28 17.51 16 -4 -26 38.55 19.72 -16 4 26 -5.63 16.10 14 -4 -26 6.86 19.98 -14 -4 26 44.81 17.70 -14 4 26 37.38 16.53 -12 -4 26 14.15 17.67 -12 4 26 -2.23 15.58 -12 4 26 1.52 9.23 -10 -4 26 -7.56 16.95 -10 4 26 -12.77 15.61 -10 4 26 -4.60 9.76 19 -5 -26 49.57 23.40 -19 -5 26 0.48 20.45 -19 5 26 6.28 19.09 17 -5 -26 43.50 22.18 -17 -5 26 0.21 14.15 -17 5 26 6.10 17.12 15 -5 -26 31.73 18.81 -15 -5 26 0.95 18.21 -15 5 26 -17.17 16.88 -13 -5 26 26.58 13.74 13 -5 -26 70.40 23.08 -13 5 26 50.37 17.22 -11 -5 26 15.94 17.81 -11 5 26 8.56 16.70 -11 5 26 7.82 9.85 -22 0 27 2.86 17.44 -20 0 27 7.74 12.92 -18 0 27 5.93 12.16 -16 0 27 -18.07 15.51 -14 0 27 -25.90 15.56 -12 0 27 1.70 10.56 -12 0 27 5.44 16.19 -10 0 27 27.80 17.34 -10 0 27 -1.89 11.10 -21 -1 27 36.41 17.78 -21 1 27 4.93 17.05 -19 -1 27 17.67 16.74 -19 1 27 14.15 16.08 -17 -1 27 20.89 13.15 -17 1 27 8.19 16.13 -15 -1 27 -10.99 16.08 -15 1 27 4.60 15.07 -13 -1 27 5.74 12.30 -13 -1 27 2.09 10.23 -13 1 27 3.14 15.96 -13 1 27 7.56 10.34 -11 -1 27 -7.66 9.76 -11 -1 27 29.36 16.90 -11 1 27 -3.68 11.03 -11 1 27 30.97 17.09 -20 -2 27 -26.55 17.86 -20 2 27 -17.94 11.86 -18 -2 27 28.40 17.08 -18 2 27 37.66 13.11 -16 -2 27 14.10 16.64 -16 2 27 -10.74 15.63 -14 -2 27 -8.81 16.48 -14 2 27 9.18 15.11 -12 -2 27 22.23 17.49 -12 -2 27 35.61 10.45 -12 2 27 0.36 15.64 -12 2 27 27.17 11.13 -10 -2 27 21.06 10.67 -10 -2 27 -5.94 18.30 -10 2 27 22.34 16.94 -10 2 27 8.81 10.16 -19 -3 27 -20.07 17.91 -19 3 27 4.64 17.58 -17 -3 27 -18.67 17.80 -17 3 27 -1.73 15.91 -15 -3 27 -12.26 18.11 -15 3 27 -9.20 15.86 -13 -3 27 4.77 17.87 -13 3 27 25.23 16.48 -11 -3 27 18.00 18.30 -11 3 27 -11.40 16.58 -11 3 27 -13.98 9.62 -18 -4 27 40.47 20.96 -18 4 27 -2.13 17.55 -16 -4 27 3.86 14.67 -16 4 27 20.27 17.46 -14 -4 27 -2.10 14.23 -14 4 27 24.73 16.82 -18 0 28 63.69 15.03 -16 0 28 15.56 18.36 -14 0 28 40.76 17.97 -19 -1 28 -6.58 18.87 -19 1 28 12.99 18.46 -17 -1 28 3.60 17.92 -17 1 28 21.23 18.19 -15 -1 28 18.15 18.57 -15 1 28 -26.18 16.40 -16 -2 28 15.04 14.70 -16 2 28 7.81 17.98 0 0 0 0.00 0.00 _exptl_absorpt_process_details ) SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ) _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_correction_T_min 0.5918 _exptl_special_details ) The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 0.71098 20.243 11.121 21.223 90.005 127.201 89.971 ) _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 41005 _olex2_submission_special_instructions 'No special instructions were received' 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 0.88305(2) 0.59832(4) 0.69344(2) 0.03962(15) Uani 1 1 d . . . . . O5 O 0.56879(16) 0.7998(2) 0.34723(15) 0.0517(7) Uani 1 1 d . . . . . O6 O 0.43622(16) 0.8279(3) 0.29828(15) 0.0561(7) Uani 1 1 d . . . . . O3 O 0.76928(15) 0.6579(3) 0.61831(15) 0.0547(7) Uani 1 1 d . . . . . N1 N 0.7156(2) -0.0302(3) 0.64198(19) 0.0473(8) Uani 1 1 d . . . . . O1 O 0.8687(2) 0.4182(2) 0.7172(2) 0.0704(9) Uani 1 1 d . . . . . C21 C 0.5092(2) 0.7910(3) 0.34999(19) 0.0384(8) Uani 1 1 d . . . . . C20 C 0.5258(2) 0.7334(3) 0.42213(19) 0.0346(7) Uani 1 1 d . . . . . O2 O 0.9112(2) 0.4398(3) 0.6473(2) 0.0848(11) Uani 1 1 d . . . . . O4 O 0.7289(2) 0.6153(4) 0.69223(19) 0.0949(13) Uani 1 1 d . . . . . C19 C 0.4616(2) 0.7100(3) 0.4269(2) 0.0447(9) Uani 1 1 d . . . . . H19 H 0.4067 0.7247 0.3833 0.054 Uiso 1 1 calc R U . . . C22 C 0.6074(2) 0.7090(3) 0.48733(19) 0.0369(8) Uani 1 1 d . . . . . H22 H 0.6506 0.7224 0.4837 0.044 Uiso 1 1 calc R U . . . C1 C 0.5455(2) -0.0074(3) 0.5297(2) 0.0431(9) Uani 1 1 d . . . . . C16 C 0.6254(2) 0.6651(3) 0.5574(2) 0.0390(8) Uani 1 1 d . . . . . C6 C 0.6656(3) -0.0480(4) 0.6624(2) 0.0511(10) Uani 1 1 d . . . . . H6 H 0.6886 -0.0674 0.7148 0.061 Uiso 1 1 calc R U . . . C15 C 0.7142(2) 0.6427(4) 0.6288(2) 0.0503(10) Uani 1 1 d . . . . . C2 C 0.5813(3) -0.0382(3) 0.6079(2) 0.0487(10) Uani 1 1 d . . . . . H2 H 0.5474 -0.0524 0.6233 0.058 Uiso 1 1 calc R U . . . C3 C 0.5988(3) 0.0088(4) 0.5101(2) 0.0530(10) Uani 1 1 d . . . . . H3 H 0.5775 0.0291 0.4582 0.064 Uiso 1 1 calc R U . . . C17 C 0.5598(2) 0.6437(4) 0.5610(2) 0.0508(10) Uani 1 1 d . . . . . H17 H 0.5709 0.6148 0.6079 0.061 Uiso 1 1 calc R U . . . C18 C 0.4790(2) 0.6647(4) 0.4964(2) 0.0530(10) Uani 1 1 d . . . . . H18 H 0.4357 0.6483 0.4994 0.064 Uiso 1 1 calc R U . . . C9 C 0.8537(2) 0.1645(3) 0.6939(2) 0.0491(10) Uani 1 1 d . . . . . H9 H 0.8285 0.1976 0.7150 0.059 Uiso 1 1 calc R U . . . C4 C 0.6829(3) -0.0049(4) 0.5665(3) 0.0572(11) Uani 1 1 d . . . . . H4 H 0.7180 0.0036 0.5519 0.069 Uiso 1 1 calc R U . . . C8 C 0.8539(3) 0.0403(4) 0.6857(2) 0.0506(10) Uani 1 1 d . . . . . C7 C 0.8083(3) -0.0406(4) 0.7044(3) 0.0582(11) Uani 1 1 d . . . . . H7A H 0.8226 -0.0187 0.7558 0.070 Uiso 1 1 calc R U . . . H7B H 0.8254 -0.1237 0.7074 0.070 Uiso 1 1 calc R U . . . C14 C 0.8899(3) 0.3748(4) 0.6792(3) 0.0548(11) Uani 1 1 d . . . . . C13 C 0.8905(2) 0.2395(3) 0.6713(2) 0.0490(9) Uani 1 1 d . . . . . C12 C 0.9290(3) 0.1889(4) 0.6409(3) 0.0654(12) Uani 1 1 d . . . . . H12 H 0.9535 0.2387 0.6248 0.078 Uiso 1 1 calc R U . . . C10 C 0.8929(3) -0.0080(4) 0.6558(3) 0.0654(12) Uani 1 1 d . . . . . H10 H 0.8933 -0.0913 0.6500 0.079 Uiso 1 1 calc R U . . . C11 C 0.9312(3) 0.0660(4) 0.6347(3) 0.0743(14) Uani 1 1 d . . . . . H11 H 0.9588 0.0325 0.6161 0.089 Uiso 1 1 calc R U . . . 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 0.0429(2) 0.0345(2) 0.0354(2) 0.00073(19) 0.02055(19) -0.00525(19) O5 0.0522(16) 0.0545(17) 0.0497(15) 0.0154(13) 0.0316(14) 0.0002(13) O6 0.0559(16) 0.0650(19) 0.0430(14) 0.0135(14) 0.0276(14) 0.0235(14) O3 0.0406(14) 0.074(2) 0.0470(15) 0.0118(14) 0.0251(13) 0.0025(13) N1 0.064(2) 0.0381(18) 0.0503(19) -0.0046(15) 0.0400(18) -0.0103(15) O1 0.107(3) 0.0422(17) 0.080(2) -0.0136(15) 0.066(2) 0.0064(16) C21 0.049(2) 0.0249(17) 0.0370(19) -0.0032(15) 0.0235(18) 0.0039(15) C20 0.0421(19) 0.0255(17) 0.0379(18) -0.0027(14) 0.0251(16) 0.0015(14) O2 0.134(3) 0.0470(19) 0.111(3) -0.0025(19) 0.094(3) -0.0111(19) O4 0.062(2) 0.171(4) 0.0534(19) 0.046(2) 0.0364(17) 0.032(2) C19 0.042(2) 0.041(2) 0.046(2) -0.0048(17) 0.0237(18) 0.0011(16) C22 0.045(2) 0.0290(18) 0.0417(19) -0.0004(15) 0.0289(17) 0.0019(15) C1 0.064(2) 0.0286(19) 0.052(2) -0.0100(17) 0.043(2) -0.0077(18) C16 0.046(2) 0.035(2) 0.0400(19) 0.0008(15) 0.0277(17) 0.0010(16) C6 0.067(3) 0.050(2) 0.050(2) -0.0031(19) 0.043(2) -0.009(2) C15 0.049(2) 0.055(2) 0.043(2) 0.0072(19) 0.0260(19) 0.0097(19) C2 0.065(3) 0.047(2) 0.053(2) -0.0074(19) 0.046(2) -0.008(2) C3 0.065(3) 0.056(3) 0.049(2) -0.005(2) 0.040(2) -0.010(2) C17 0.056(2) 0.056(2) 0.048(2) 0.0087(19) 0.035(2) 0.0011(19) C18 0.047(2) 0.060(3) 0.061(3) 0.002(2) 0.037(2) -0.0019(19) C9 0.065(3) 0.041(2) 0.055(2) -0.0059(18) 0.044(2) -0.0027(19) C4 0.072(3) 0.060(3) 0.063(3) -0.004(2) 0.053(3) -0.010(2) C8 0.057(2) 0.042(2) 0.062(3) -0.0064(19) 0.041(2) -0.0068(19) C7 0.059(3) 0.055(3) 0.062(3) 0.002(2) 0.037(2) -0.003(2) C14 0.066(3) 0.043(2) 0.056(3) -0.005(2) 0.037(2) -0.003(2) C13 0.062(2) 0.034(2) 0.061(2) -0.0072(19) 0.042(2) -0.0026(18) C12 0.092(3) 0.049(3) 0.093(3) -0.012(2) 0.076(3) -0.013(2) C10 0.085(3) 0.039(2) 0.098(4) -0.010(2) 0.069(3) 0.002(2) C11 0.103(4) 0.055(3) 0.116(4) -0.012(3) 0.093(4) -0.001(3) 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 O5 Zn1 O1 143.92(12) 7_666 . ? O5 Zn1 O2 86.47(12) 7_666 . ? O5 Zn1 C14 115.55(13) 7_666 . ? O6 Zn1 O5 100.11(11) 8_566 7_666 ? O6 Zn1 O1 100.60(12) 8_566 . ? O6 Zn1 O2 135.09(14) 8_566 . ? O6 Zn1 C14 120.97(13) 8_566 . ? O3 Zn1 O5 95.57(11) . 7_666 ? O3 Zn1 O6 110.34(12) . 8_566 ? O3 Zn1 O1 104.41(13) . . ? O3 Zn1 O2 113.15(14) . . ? O3 Zn1 C14 111.04(13) . . ? O1 Zn1 O2 58.18(11) . . ? O1 Zn1 C14 28.91(13) . . ? O2 Zn1 C14 29.28(12) . . ? C21 O5 Zn1 143.4(2) . 7_666 ? C21 O6 Zn1 132.0(2) . 8_465 ? C15 O3 Zn1 122.4(2) . . ? C6 N1 C4 119.7(4) . . ? C6 N1 C7 119.2(3) . . ? C4 N1 C7 121.1(3) . . ? C14 O1 Zn1 93.6(3) . . ? O5 C21 O6 126.2(3) . . ? O5 C21 C20 117.2(3) . . ? O6 C21 C20 116.6(3) . . ? C19 C20 C21 120.9(3) . . ? C19 C20 C22 119.4(3) . . ? C22 C20 C21 119.6(3) . . ? C14 O2 Zn1 87.5(3) . . ? C20 C19 H19 120.0 . . ? C20 C19 C18 119.9(3) . . ? C18 C19 H19 120.0 . . ? C20 C22 H22 119.5 . . ? C16 C22 C20 121.0(3) . . ? C16 C22 H22 119.5 . . ? C2 C1 C1 121.5(4) . 5_656 ? C3 C1 C1 121.6(4) . 5_656 ? C3 C1 C2 116.9(4) . . ? C22 C16 C15 120.7(3) . . ? C22 C16 C17 118.5(3) . . ? C17 C16 C15 120.7(3) . . ? N1 C6 H6 119.4 . . ? N1 C6 C2 121.1(4) . . ? C2 C6 H6 119.4 . . ? O3 C15 C16 116.0(3) . . ? O4 C15 O3 124.5(4) . . ? O4 C15 C16 119.4(4) . . ? C1 C2 H2 119.7 . . ? C6 C2 C1 120.6(3) . . ? C6 C2 H2 119.7 . . ? C1 C3 H3 119.9 . . ? C4 C3 C1 120.3(4) . . ? C4 C3 H3 119.9 . . ? C16 C17 H17 119.5 . . ? C18 C17 C16 121.0(4) . . ? C18 C17 H17 119.5 . . ? C19 C18 H18 119.9 . . ? C17 C18 C19 120.2(3) . . ? C17 C18 H18 119.9 . . ? C8 C9 H9 119.6 . . ? C13 C9 H9 119.6 . . ? C13 C9 C8 120.7(4) . . ? N1 C4 C3 121.3(4) . . ? N1 C4 H4 119.4 . . ? C3 C4 H4 119.4 . . ? C9 C8 C7 120.7(4) . . ? C10 C8 C9 119.2(4) . . ? C10 C8 C7 120.0(4) . . ? N1 C7 H7A 109.4 . . ? N1 C7 H7B 109.4 . . ? C8 C7 N1 111.0(3) . . ? C8 C7 H7A 109.4 . . ? C8 C7 H7B 109.4 . . ? H7A C7 H7B 108.0 . . ? O1 C14 Zn1 57.5(2) . . ? O1 C14 O2 120.7(4) . . ? O1 C14 C13 119.7(4) . . ? O2 C14 Zn1 63.3(2) . . ? O2 C14 C13 119.5(4) . . ? C13 C14 Zn1 176.9(3) . . ? C9 C13 C14 121.2(4) . . ? C9 C13 C12 119.1(4) . . ? C12 C13 C14 119.7(4) . . ? C13 C12 H12 119.9 . . ? C11 C12 C13 120.2(4) . . ? C11 C12 H12 119.9 . . ? C8 C10 H10 119.8 . . ? C11 C10 C8 120.3(4) . . ? C11 C10 H10 119.8 . . ? C12 C11 C10 120.3(4) . . ? C12 C11 H11 119.8 . . ? C10 C11 H11 119.8 . . ? 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 O5 1.989(2) 7_666 ? Zn1 O6 1.961(3) 8_566 ? Zn1 O3 1.950(3) . ? Zn1 O1 2.116(3) . ? Zn1 O2 2.238(3) . ? Zn1 C14 2.504(4) . ? O5 Zn1 1.989(2) 7_666 ? O5 C21 1.240(4) . ? O6 Zn1 1.960(3) 8_465 ? O6 C21 1.255(4) . ? O3 C15 1.267(4) . ? N1 C6 1.326(5) . ? N1 C4 1.335(5) . ? N1 C7 1.502(5) . ? O1 C14 1.213(5) . ? C21 C20 1.491(5) . ? C20 C19 1.379(5) . ? C20 C22 1.390(5) . ? O2 C14 1.226(5) . ? O4 C15 1.222(5) . ? C19 H19 0.9300 . ? C19 C18 1.381(5) . ? C22 H22 0.9300 . ? C22 C16 1.382(5) . ? C1 C1 1.475(8) 5_656 ? C1 C2 1.385(5) . ? C1 C3 1.376(5) . ? C16 C15 1.506(5) . ? C16 C17 1.386(5) . ? C6 H6 0.9300 . ? C6 C2 1.362(5) . ? C2 H2 0.9300 . ? C3 H3 0.9300 . ? C3 C4 1.367(6) . ? C17 H17 0.9300 . ? C17 C18 1.370(5) . ? C18 H18 0.9300 . ? C9 H9 0.9300 . ? C9 C8 1.385(5) . ? C9 C13 1.375(5) . ? C4 H4 0.9300 . ? C8 C7 1.498(5) . ? C8 C10 1.378(5) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C14 C13 1.507(5) . ? C13 C12 1.389(5) . ? C12 H12 0.9300 . ? C12 C11 1.369(6) . ? C10 H10 0.9300 . ? C10 C11 1.371(6) . ? C11 H11 0.9300 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Zn1 O5 C21 O6 30.6(6) 7_666 . . . ? Zn1 O5 C21 C20 -148.2(3) 7_666 . . . ? Zn1 O6 C21 O5 4.2(6) 8_465 . . . ? Zn1 O6 C21 C20 -177.0(2) 8_465 . . . ? Zn1 O3 C15 O4 17.0(6) . . . . ? Zn1 O3 C15 C16 -165.2(2) . . . . ? Zn1 O1 C14 O2 1.9(5) . . . . ? Zn1 O1 C14 C13 -178.5(3) . . . . ? Zn1 O2 C14 O1 -1.8(4) . . . . ? Zn1 O2 C14 C13 178.6(4) . . . . ? O5 C21 C20 C19 -174.0(3) . . . . ? O5 C21 C20 C22 9.7(5) . . . . ? O6 C21 C20 C19 7.1(5) . . . . ? O6 C21 C20 C22 -169.3(3) . . . . ? N1 C6 C2 C1 -1.1(6) . . . . ? O1 C14 C13 C9 11.7(6) . . . . ? O1 C14 C13 C12 -168.1(4) . . . . ? C21 C20 C19 C18 -175.3(3) . . . . ? C21 C20 C22 C16 174.5(3) . . . . ? C20 C19 C18 C17 0.5(6) . . . . ? C20 C22 C16 C15 -177.9(3) . . . . ? C20 C22 C16 C17 1.1(5) . . . . ? O2 C14 C13 C9 -168.6(4) . . . . ? O2 C14 C13 C12 11.6(6) . . . . ? C19 C20 C22 C16 -1.9(5) . . . . ? C22 C20 C19 C18 1.1(5) . . . . ? C22 C16 C15 O3 -5.1(5) . . . . ? C22 C16 C15 O4 172.9(4) . . . . ? C22 C16 C17 C18 0.5(6) . . . . ? C1 C1 C2 C6 -178.1(4) 5_656 . . . ? C1 C1 C3 C4 179.7(4) 5_656 . . . ? C1 C3 C4 N1 -2.2(6) . . . . ? C16 C17 C18 C19 -1.3(6) . . . . ? C6 N1 C4 C3 3.1(6) . . . . ? C6 N1 C7 C8 -150.2(4) . . . . ? C15 C16 C17 C18 179.5(4) . . . . ? C2 C1 C3 C4 -0.4(6) . . . . ? C3 C1 C2 C6 2.0(6) . . . . ? C17 C16 C15 O3 175.9(4) . . . . ? C17 C16 C15 O4 -6.1(6) . . . . ? C9 C8 C7 N1 72.3(5) . . . . ? C9 C8 C10 C11 0.1(7) . . . . ? C9 C13 C12 C11 -0.9(7) . . . . ? C4 N1 C6 C2 -1.5(6) . . . . ? C4 N1 C7 C8 30.6(5) . . . . ? C8 C9 C13 C14 179.3(4) . . . . ? C8 C9 C13 C12 -0.9(6) . . . . ? C8 C10 C11 C12 -1.9(8) . . . . ? C7 N1 C6 C2 179.3(4) . . . . ? C7 N1 C4 C3 -177.7(4) . . . . ? C7 C8 C10 C11 176.7(4) . . . . ? C14 C13 C12 C11 178.9(4) . . . . ? C13 C9 C8 C7 -175.3(4) . . . . ? C13 C9 C8 C10 1.3(6) . . . . ? C13 C12 C11 C10 2.2(8) . . . . ? C10 C8 C7 N1 -104.2(5) . . . . ?