#------------------------------------------------------------------------------ #$Date: 2020-04-05 13:35:12 +0300 (Sun, 05 Apr 2020) $ #$Revision: 250255 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/73/1557395.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_1557395 loop_ _publ_author_name 'Chen, Sheng-Chun' 'Zhang, Fei-Hang' 'Huang, Kun-Lin' 'Tian, Feng' 'Zhang, Zhi-Hui' 'Zhou, Renxian' 'Feng, Xue-Jun' 'Zhou, Xiaoying' 'He, Ming-Yang' 'Gu, Jiande' 'Chen, Qun' 'Wu, Chuan-De' _publ_section_title ; The crucial roles of guest water in a biocompatible coordination network in the catalytic ring-opening polymerization of cyclic esters: a new mechanistic perspective ; _journal_issue 12 _journal_name_full 'Chemical Science' _journal_page_first 3345 _journal_paper_doi 10.1039/C9SC06024C _journal_volume 11 _journal_year 2020 _chemical_formula_sum 'C102 H68 N18 O27 Zn8' _chemical_formula_weight 2500.70 _space_group_crystal_system trigonal _space_group_IT_number 148 _space_group_name_Hall '-R 3' _space_group_name_H-M_alt 'R -3 :H' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2014/6 _audit_update_record ; 2018-05-12 deposited with the CCDC. 2020-02-27 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 3 _cell_length_a 22.979(5) _cell_length_b 22.979(5) _cell_length_c 15.496(4) _cell_measurement_reflns_used 2126 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 23.47 _cell_measurement_theta_min 2.82 _cell_volume 7086(3) _computing_cell_refinement 'Bruker APEX II' _computing_data_collection 'Bruker APEX II' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2014/6 (Sheldrick, 2014)' _computing_structure_solution 'Bruker SHELXTL' _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.994 _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 0.0755 _diffrn_reflns_av_unetI/netI 0.0565 _diffrn_reflns_Laue_measured_fraction_full 0.994 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 13592 _diffrn_reflns_point_group_measured_fraction_full 0.994 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.484 _diffrn_reflns_theta_min 1.666 _exptl_absorpt_coefficient_mu 2.088 _exptl_absorpt_correction_T_max 0.657 _exptl_absorpt_correction_T_min 0.634 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.758 _exptl_crystal_description block _exptl_crystal_F_000 3786 _exptl_crystal_size_max 0.240 _exptl_crystal_size_mid 0.240 _exptl_crystal_size_min 0.220 _refine_diff_density_max 0.869 _refine_diff_density_min -0.736 _refine_diff_density_rms 0.107 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.192 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 234 _refine_ls_number_reflns 2921 _refine_ls_number_restraints 6 _refine_ls_restrained_S_all 1.191 _refine_ls_R_factor_all 0.0825 _refine_ls_R_factor_gt 0.0627 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0819P)^2^+4.6185P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1507 _refine_ls_wR_factor_ref 0.1594 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2326 _reflns_number_total 2921 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9sc06024c2.cif _cod_data_source_block 1 _cod_depositor_comments 'Adding full bibliography for 1557395.cif.' _cod_original_cell_volume 7086(4) _cod_original_sg_symbol_H-M 'R -3' _cod_database_code 1557395 _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_min 0.634 _shelx_estimated_absorpt_t_max 0.657 _shelxl_version_number 2014/6 _shelx_res_file ; TITL a in R-3 CELL 0.71073 22.9790 22.9790 15.4960 90.000 90.000 120.000 ZERR 3 0.0050 0.0050 0.0040 0.000 0.000 0.000 LATT 3 SYMM - Y , X - Y , Z SYMM - X + Y , - X , Z SFAC C H N O Zn UNIT 306 204 54 81 24 omit -1 1 4 omit -3 5 4 omit 0 6 0 omit -1 4 1 omit -3 4 2 omit -2 4 0 omit 1 1 6 omit -2 9 1 omit -2 10 3 omit -2 2 2 omit -5 3 4 omit -8 6 4 omit -3 11 4 omit 1 6 1 omit -6 10 2 omit -9 5 4 omit -18 16 2 OMIT -3 51 L.S. 25 ACTA BOND $H FMAP 2 PLAN 12 HTAB C17 O3_$1 SIZE 0.24 0.24 0.22 HTAB CONF EQIV $1 -x+2/3, -y+1/3, -z+1/3 HTAB C17 O3_$1 ISOR 0.005 C8 TEMP 23 WGHT 0.081900 4.618510 FVAR 0.04488 ZN1 5 0.333333 0.666667 0.308070 10.33333 0.02408 0.02408 = 0.02985 0.00000 0.00000 0.01204 ZN2 5 0.596260 0.241671 0.128664 11.00000 0.02066 0.02156 = 0.03605 0.00168 0.00487 0.00876 C1 1 0.275866 0.522495 0.293172 11.00000 0.02856 0.03014 = 0.04377 -0.00974 -0.01127 0.02253 C2 1 0.269559 0.466451 0.235843 11.00000 0.02454 0.01923 = 0.04934 -0.00844 -0.00684 0.01222 C3 1 0.288271 0.479787 0.149449 11.00000 0.04864 0.02965 = 0.04425 -0.00654 0.00163 0.01883 AFIX 43 H3 2 0.301357 0.522186 0.127262 11.00000 -1.20000 AFIX 0 C4 1 0.287847 0.431769 0.096252 11.00000 0.04728 0.03569 = 0.04493 -0.00349 0.00428 0.02022 AFIX 43 H4 2 0.300816 0.441718 0.038823 11.00000 -1.20000 AFIX 0 C5 1 0.268192 0.369192 0.128440 11.00000 0.02132 0.03045 = 0.04114 0.00350 -0.00065 0.01304 C6 1 0.247539 0.353539 0.212273 11.00000 0.05030 0.02772 = 0.05915 0.00834 0.00745 0.02234 AFIX 43 H6 2 0.232876 0.310447 0.233134 11.00000 -1.20000 AFIX 0 C7 1 0.248650 0.403913 0.267640 11.00000 0.05480 0.03563 = 0.05162 -0.00641 0.00372 0.02346 AFIX 43 H7 2 0.235181 0.393958 0.324910 11.00000 -1.20000 AFIX 0 C8 1 0.273787 0.318321 0.070271 11.00000 0.03363 0.02958 = 0.04024 -0.00236 0.00070 0.01448 AFIX 13 H8 2 0.280048 0.335692 0.011203 11.00000 -1.20000 AFIX 0 C9 1 0.332965 0.308237 0.090056 11.00000 0.02630 0.02721 = 0.04830 -0.01016 -0.00104 0.01218 C10 1 0.383428 0.350313 0.146754 11.00000 0.03769 0.03611 = 0.07020 -0.02903 -0.01731 0.02444 AFIX 43 H10 2 0.380130 0.383801 0.176234 11.00000 -1.20000 AFIX 0 C11 1 0.438284 0.342292 0.159156 11.00000 0.03090 0.03774 = 0.05174 -0.01818 -0.00872 0.01570 AFIX 43 H11 2 0.472747 0.372132 0.195121 11.00000 -1.20000 AFIX 0 C12 1 0.443713 0.291860 0.120289 11.00000 0.02670 0.02922 = 0.04089 -0.00103 0.00006 0.01494 C13 1 0.392528 0.248777 0.065226 11.00000 0.04156 0.04654 = 0.07264 -0.02649 -0.01421 0.03091 AFIX 43 H13 2 0.395187 0.214301 0.037461 11.00000 -1.20000 AFIX 0 C14 1 0.338794 0.256817 0.051854 11.00000 0.03145 0.04306 = 0.06817 -0.03342 -0.01960 0.01906 AFIX 43 H14 2 0.304553 0.226798 0.015767 11.00000 -1.20000 AFIX 0 C15 1 0.504984 0.285120 0.132613 11.00000 0.01794 0.02894 = 0.04460 0.00363 0.00331 0.01397 C16 1 0.110509 0.185726 0.041989 11.00000 0.02442 0.04053 = 0.04625 0.00195 0.00023 0.01422 AFIX 43 H16 2 0.068276 0.164850 0.016295 11.00000 -1.20000 AFIX 0 C17 1 0.191289 0.204127 0.125706 11.00000 0.03208 0.04136 = 0.04337 -0.00383 -0.00345 0.01661 AFIX 43 H17 2 0.217812 0.200833 0.168589 11.00000 -1.20000 AFIX 0 N1 3 0.210536 0.253440 0.071096 11.00000 0.02786 0.02558 = 0.04055 -0.00553 -0.00459 0.01647 N2 3 0.160434 0.243830 0.016976 11.00000 0.04851 0.04751 = 0.04831 0.01238 -0.00174 0.02709 N3 3 0.127305 0.159240 0.109857 11.00000 0.02448 0.03528 = 0.04031 -0.00385 -0.00143 0.01063 O1 4 0.251732 0.508585 0.367799 11.00000 0.04264 0.02486 = 0.03872 -0.00254 0.00856 0.01467 O2 4 0.306863 0.579110 0.260783 11.00000 0.04780 0.02423 = 0.04023 -0.00485 0.00172 0.01745 O3 4 0.510123 0.242328 0.088473 11.00000 0.02681 0.03757 = 0.05288 -0.01139 -0.00229 0.01890 O4 4 0.548392 0.323179 0.186144 11.00000 0.02077 0.04097 = 0.04820 -0.00622 -0.00100 0.01156 O5 4 0.333333 0.666667 0.434122 10.33333 0.01609 0.01609 = 0.03281 0.00000 0.00000 0.00805 O6 4 0.000000 0.000000 0.000000 10.16667 0.27799 0.27799 = 0.20964 0.00000 0.00000 0.13899 AFIX 3 H6A 2 0.018163 0.021368 -0.043865 10.16667 -1.50000 H6B 2 0.021277 0.005698 0.044720 10.16667 -1.50000 AFIX 0 HKLF 4 1 1.0000 -1.0000 0.0000 -1.0000 0.0000 1.0000 -1.0000 -1.0000 -1.0000 REM a in R-3 REM R1 = 0.0627 for 2326 Fo > 4sig(Fo) and 0.0825 for all 2921 data REM 234 parameters refined using 6 restraints END WGHT 0.0533 57.7919 REM Instructions for potential hydrogen bonds HTAB C17 O3_$1 REM Highest difference peak 0.869, deepest hole -0.736, 1-sigma level 0.107 Q1 1 0.3333 0.6667 0.1667 10.16667 0.05 0.87 Q2 1 0.3112 0.2775 0.1462 11.00000 0.05 0.81 Q3 1 0.3333 0.6667 0.3800 10.33333 0.05 0.78 Q4 1 0.2401 0.2702 0.1636 11.00000 0.05 0.63 Q5 1 0.1388 0.2192 -0.0374 11.00000 0.05 0.57 Q6 1 0.2238 0.3362 0.2788 11.00000 0.05 0.53 Q7 1 0.3217 0.6901 0.4789 11.00000 0.05 0.49 Q8 1 0.5633 0.2371 0.0871 11.00000 0.05 0.49 Q9 1 0.5936 0.2456 0.0630 11.00000 0.05 0.49 Q10 1 0.2545 0.4446 0.2717 11.00000 0.05 0.45 Q11 1 0.2703 0.4456 0.1877 11.00000 0.05 0.39 Q12 1 0.3094 0.2206 0.0961 11.00000 0.05 0.38 ; _shelx_res_checksum 89811 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' 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 0.3333 0.6667 0.30807(7) 0.0260(3) Uani 1 3 d S T P . . Zn2 Zn 0.59626(3) 0.24167(3) 0.12866(4) 0.0269(2) Uani 1 1 d . . . . . C1 C 0.2759(3) 0.5225(3) 0.2932(4) 0.0307(13) Uani 1 1 d . . . . . C2 C 0.2696(3) 0.4665(3) 0.2358(4) 0.0305(13) Uani 1 1 d . . . . . C3 C 0.2883(3) 0.4798(3) 0.1494(4) 0.0412(15) Uani 1 1 d . . . . . H3 H 0.3014 0.5222 0.1273 0.049 Uiso 1 1 calc R U . . . C4 C 0.2878(3) 0.4318(3) 0.0963(4) 0.0429(15) Uani 1 1 d . . . . . H4 H 0.3008 0.4417 0.0388 0.051 Uiso 1 1 calc R U . . . C5 C 0.2682(3) 0.3692(3) 0.1284(4) 0.0309(12) Uani 1 1 d . . . . . C6 C 0.2475(3) 0.3535(3) 0.2123(4) 0.0445(16) Uani 1 1 d . . . . . H6 H 0.2329 0.3104 0.2331 0.053 Uiso 1 1 calc R U . . . C7 C 0.2487(4) 0.4039(3) 0.2676(4) 0.0470(17) Uani 1 1 d . . . . . H7 H 0.2352 0.3940 0.3249 0.056 Uiso 1 1 calc R U . . . C8 C 0.2738(3) 0.3183(3) 0.0703(4) 0.0351(13) Uani 1 1 d . U . . . H8 H 0.2800 0.3357 0.0112 0.042 Uiso 1 1 calc R U . . . C9 C 0.3330(3) 0.3082(3) 0.0901(4) 0.0345(13) Uani 1 1 d . . . . . C10 C 0.3834(3) 0.3503(3) 0.1468(4) 0.0453(17) Uani 1 1 d . . . . . H10 H 0.3801 0.3838 0.1762 0.054 Uiso 1 1 calc R U . . . C11 C 0.4383(3) 0.3423(3) 0.1592(4) 0.0408(15) Uani 1 1 d . . . . . H11 H 0.4727 0.3721 0.1951 0.049 Uiso 1 1 calc R U . . . C12 C 0.4437(3) 0.2919(3) 0.1203(4) 0.0318(13) Uani 1 1 d . . . . . C13 C 0.3925(3) 0.2488(4) 0.0652(5) 0.0496(18) Uani 1 1 d . . . . . H13 H 0.3952 0.2143 0.0375 0.060 Uiso 1 1 calc R U . . . C14 C 0.3388(3) 0.2568(3) 0.0519(4) 0.0474(17) Uani 1 1 d . . . . . H14 H 0.3046 0.2268 0.0158 0.057 Uiso 1 1 calc R U . . . C15 C 0.5050(3) 0.2851(3) 0.1326(4) 0.0295(12) Uani 1 1 d . . . . . C16 C 0.1105(3) 0.1857(3) 0.0420(4) 0.0380(14) Uani 1 1 d . . . . . H16 H 0.0683 0.1649 0.0163 0.046 Uiso 1 1 calc R U . . . C17 C 0.1913(3) 0.2041(3) 0.1257(4) 0.0397(15) Uani 1 1 d . . . . . H17 H 0.2178 0.2008 0.1686 0.048 Uiso 1 1 calc R U . . . N1 N 0.2105(2) 0.2534(2) 0.0711(3) 0.0299(11) Uani 1 1 d . . . . . N2 N 0.1604(3) 0.2438(3) 0.0170(3) 0.0467(14) Uani 1 1 d . . . . . N3 N 0.1273(2) 0.1592(3) 0.1099(3) 0.0353(12) Uani 1 1 d . . . . . O1 O 0.2517(2) 0.50858(19) 0.3678(2) 0.0364(10) Uani 1 1 d . . . . . O2 O 0.3069(2) 0.5791(2) 0.2608(2) 0.0377(10) Uani 1 1 d . . . . . O3 O 0.5101(2) 0.2423(2) 0.0885(3) 0.0378(10) Uani 1 1 d . . . . . O4 O 0.5484(2) 0.3232(2) 0.1861(3) 0.0384(10) Uani 1 1 d . . . . . O5 O 0.3333 0.6667 0.4341(4) 0.0217(13) Uani 1 3 d S T P . . O6 O 0.0000 0.0000 0.0000 0.255(17) Uani 1 6 d S T P . . H6A H 0.0182 0.0214 -0.0439 0.383 Uiso 0.1667 1 d R U P . . H6B H 0.0213 0.0057 0.0447 0.383 Uiso 0.1667 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 0.0241(4) 0.0241(4) 0.0298(6) 0.000 0.000 0.0120(2) Zn2 0.0207(4) 0.0216(4) 0.0361(4) 0.0017(2) 0.0049(2) 0.0088(3) C1 0.029(3) 0.030(3) 0.044(3) -0.010(3) -0.011(3) 0.023(3) C2 0.025(3) 0.019(3) 0.049(3) -0.008(2) -0.007(2) 0.012(3) C3 0.049(4) 0.030(3) 0.044(3) -0.007(3) 0.002(3) 0.019(3) C4 0.047(4) 0.036(4) 0.045(3) -0.003(3) 0.004(3) 0.020(3) C5 0.021(3) 0.030(3) 0.041(3) 0.003(2) -0.001(2) 0.013(3) C6 0.050(4) 0.028(3) 0.059(4) 0.008(3) 0.007(3) 0.022(3) C7 0.055(4) 0.036(4) 0.052(4) -0.006(3) 0.004(3) 0.023(4) C8 0.034(3) 0.030(3) 0.040(3) -0.002(2) 0.001(2) 0.014(2) C9 0.026(3) 0.027(3) 0.048(3) -0.010(3) -0.001(3) 0.012(3) C10 0.038(4) 0.036(4) 0.070(4) -0.029(3) -0.017(3) 0.024(3) C11 0.031(3) 0.038(4) 0.052(4) -0.018(3) -0.009(3) 0.016(3) C12 0.027(3) 0.029(3) 0.041(3) -0.001(2) 0.000(2) 0.015(3) C13 0.042(4) 0.047(4) 0.073(5) -0.026(3) -0.014(3) 0.031(4) C14 0.031(4) 0.043(4) 0.068(4) -0.033(3) -0.020(3) 0.019(3) C15 0.018(3) 0.029(3) 0.045(3) 0.004(2) 0.003(2) 0.014(3) C16 0.024(3) 0.041(4) 0.046(3) 0.002(3) 0.000(3) 0.014(3) C17 0.032(4) 0.041(4) 0.043(3) -0.004(3) -0.003(3) 0.017(3) N1 0.028(3) 0.026(3) 0.041(3) -0.006(2) -0.005(2) 0.016(2) N2 0.049(4) 0.048(4) 0.048(3) 0.012(3) -0.002(3) 0.027(3) N3 0.024(3) 0.035(3) 0.040(3) -0.004(2) -0.001(2) 0.011(2) O1 0.043(3) 0.025(2) 0.039(2) -0.0025(17) 0.0086(18) 0.015(2) O2 0.048(3) 0.024(2) 0.040(2) -0.0049(18) 0.0017(19) 0.017(2) O3 0.027(2) 0.038(2) 0.053(2) -0.0114(19) -0.0023(18) 0.019(2) O4 0.021(2) 0.041(3) 0.048(2) -0.0062(19) -0.0010(18) 0.012(2) O5 0.0161(19) 0.0161(19) 0.033(3) 0.000 0.000 0.0080(10) O6 0.28(3) 0.28(3) 0.21(3) 0.000 0.000 0.139(14) 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 O2 Zn1 O2 106.51(13) . 3_565 ? O2 Zn1 O2 106.51(13) . 2_665 ? O2 Zn1 O2 106.51(13) 3_565 2_665 ? O2 Zn1 O5 112.29(12) . . ? O2 Zn1 O5 112.29(12) 3_565 . ? O2 Zn1 O5 112.29(12) 2_665 . ? O2 Zn1 Zn2 107.19(13) . 5 ? O2 Zn1 Zn2 142.86(12) 3_565 5 ? O2 Zn1 Zn2 78.21(12) 2_665 5 ? O5 Zn1 Zn2 38.679(19) . 5 ? O2 Zn1 Zn2 78.21(12) . 4_455 ? O2 Zn1 Zn2 107.19(13) 3_565 4_455 ? O2 Zn1 Zn2 142.87(12) 2_665 4_455 ? O5 Zn1 Zn2 38.679(19) . 4_455 ? Zn2 Zn1 Zn2 65.54(3) 5 4_455 ? O2 Zn1 Zn2 142.87(12) . 6_565 ? O2 Zn1 Zn2 78.21(12) 3_565 6_565 ? O2 Zn1 Zn2 107.19(13) 2_665 6_565 ? O5 Zn1 Zn2 38.681(19) . 6_565 ? Zn2 Zn1 Zn2 65.54(3) 5 6_565 ? Zn2 Zn1 Zn2 65.54(3) 4_455 6_565 ? O5 Zn2 O1 112.05(18) 7_544 7_544 ? O5 Zn2 N3 147.1(2) 7_544 13 ? O1 Zn2 N3 98.73(18) 7_544 13 ? O5 Zn2 O3 101.74(13) 7_544 . ? O1 Zn2 O3 91.54(16) 7_544 . ? N3 Zn2 O3 88.36(18) 13 . ? O5 Zn2 O4 87.78(13) 7_544 2_655 ? O1 Zn2 O4 87.93(16) 7_544 2_655 ? N3 Zn2 O4 81.75(17) 13 2_655 ? O3 Zn2 O4 169.90(16) . 2_655 ? O5 Zn2 Zn1 38.57(16) 7_544 7_544 ? O1 Zn2 Zn1 77.39(11) 7_544 7_544 ? N3 Zn2 Zn1 173.47(14) 13 7_544 ? O3 Zn2 Zn1 86.51(12) . 7_544 ? O4 Zn2 Zn1 103.20(11) 2_655 7_544 ? O2 C1 O1 126.3(5) . . ? O2 C1 C2 114.7(5) . . ? O1 C1 C2 118.9(5) . . ? C7 C2 C3 119.2(5) . . ? C7 C2 C1 121.4(6) . . ? C3 C2 C1 119.4(5) . . ? C4 C3 C2 121.5(6) . . ? C4 C3 H3 119.2 . . ? C2 C3 H3 119.2 . . ? C5 C4 C3 119.5(6) . . ? C5 C4 H4 120.3 . . ? C3 C4 H4 120.3 . . ? C4 C5 C6 120.8(6) . . ? C4 C5 C8 118.6(5) . . ? C6 C5 C8 120.6(5) . . ? C5 C6 C7 119.6(6) . . ? C5 C6 H6 120.2 . . ? C7 C6 H6 120.2 . . ? C2 C7 C6 119.5(6) . . ? C2 C7 H7 120.3 . . ? C6 C7 H7 120.3 . . ? N1 C8 C9 110.4(5) . . ? N1 C8 C5 110.5(5) . . ? C9 C8 C5 114.9(5) . . ? N1 C8 H8 106.9 . . ? C9 C8 H8 106.9 . . ? C5 C8 H8 106.9 . . ? C14 C9 C10 117.4(6) . . ? C14 C9 C8 121.2(5) . . ? C10 C9 C8 121.4(5) . . ? C11 C10 C9 119.8(5) . . ? C11 C10 H10 120.1 . . ? C9 C10 H10 120.1 . . ? C12 C11 C10 122.0(6) . . ? C12 C11 H11 119.0 . . ? C10 C11 H11 119.0 . . ? C11 C12 C13 118.2(6) . . ? C11 C12 C15 121.3(5) . . ? C13 C12 C15 120.5(5) . . ? C14 C13 C12 120.2(6) . . ? C14 C13 H13 119.9 . . ? C12 C13 H13 119.9 . . ? C13 C14 C9 122.3(6) . . ? C13 C14 H14 118.8 . . ? C9 C14 H14 118.8 . . ? O3 C15 O4 123.7(5) . . ? O3 C15 C12 118.2(5) . . ? O4 C15 C12 118.1(5) . . ? N2 C16 N3 112.6(6) . . ? N2 C16 H16 123.7 . . ? N3 C16 H16 123.7 . . ? N1 C17 N3 108.5(5) . . ? N1 C17 H17 125.7 . . ? N3 C17 H17 125.7 . . ? C17 N1 N2 111.8(5) . . ? C17 N1 C8 128.4(5) . . ? N2 N1 C8 119.3(5) . . ? C16 N2 N1 102.9(5) . . ? C17 N3 C16 104.2(5) . . ? C17 N3 Zn2 119.4(4) . 13 ? C16 N3 Zn2 132.2(4) . 13 ? C1 O1 Zn2 126.7(4) . 4_455 ? C1 O2 Zn1 131.2(4) . . ? C15 O3 Zn2 107.8(3) . . ? C15 O4 Zn2 115.3(3) . 3_665 ? Zn1 O5 Zn2 102.75(16) . 5 ? Zn1 O5 Zn2 102.75(16) . 4_455 ? Zn2 O5 Zn2 115.28(12) 5 4_455 ? Zn1 O5 Zn2 102.75(16) . 6_565 ? Zn2 O5 Zn2 115.28(12) 5 6_565 ? Zn2 O5 Zn2 115.27(12) 4_455 6_565 ? H6A O6 H6B 121.4 . . ? 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 O2 1.932(4) . ? Zn1 O2 1.932(4) 3_565 ? Zn1 O2 1.932(4) 2_665 ? Zn1 O5 1.953(6) . ? Zn1 Zn2 3.0554(11) 5 ? Zn1 Zn2 3.0555(11) 4_455 ? Zn1 Zn2 3.0555(11) 6_565 ? Zn2 O5 1.9577(15) 7_544 ? Zn2 O1 2.033(4) 7_544 ? Zn2 N3 2.061(5) 13 ? Zn2 O3 2.082(4) . ? Zn2 O4 2.250(4) 2_655 ? Zn2 Zn1 3.0555(11) 7_544 ? C1 O2 1.235(7) . ? C1 O1 1.253(7) . ? C1 C2 1.511(7) . ? C2 C7 1.360(9) . ? C2 C3 1.393(8) . ? C3 C4 1.373(8) . ? C3 H3 0.9300 . ? C4 C5 1.368(8) . ? C4 H4 0.9300 . ? C5 C6 1.368(8) . ? C5 C8 1.532(8) . ? C6 C7 1.431(9) . ? C6 H6 0.9300 . ? C7 H7 0.9300 . ? C8 N1 1.473(7) . ? C8 C9 1.521(8) . ? C8 H8 0.9800 . ? C9 C14 1.387(8) . ? C9 C10 1.389(8) . ? C10 C11 1.376(9) . ? C10 H10 0.9300 . ? C11 C12 1.366(8) . ? C11 H11 0.9300 . ? C12 C13 1.388(8) . ? C12 C15 1.504(8) . ? C13 C14 1.353(9) . ? C13 H13 0.9300 . ? C14 H14 0.9300 . ? C15 O3 1.251(7) . ? C15 O4 1.255(7) . ? C16 N2 1.310(8) . ? C16 N3 1.364(8) . ? C16 H16 0.9300 . ? C17 N1 1.302(8) . ? C17 N3 1.330(8) . ? C17 H17 0.9300 . ? N1 N2 1.350(7) . ? N3 Zn2 2.061(5) 13 ? O1 Zn2 2.033(4) 4_455 ? O4 Zn2 2.250(4) 3_665 ? O5 Zn2 1.9577(15) 5 ? O5 Zn2 1.9578(15) 4_455 ? O5 Zn2 1.9579(15) 6_565 ? O6 H6A 0.8200 . ? O6 H6B 0.8200 . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A C17 H17 O3 0.93 2.49 2.954(8) 111.1 13 C17 H17 O3 0.93 2.49 2.954(8) 111.1 13 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 O2 C1 C2 C7 167.1(6) . . . . ? O1 C1 C2 C7 -11.1(9) . . . . ? O2 C1 C2 C3 -10.1(8) . . . . ? O1 C1 C2 C3 171.7(5) . . . . ? C7 C2 C3 C4 -1.8(10) . . . . ? C1 C2 C3 C4 175.5(6) . . . . ? C2 C3 C4 C5 0.5(10) . . . . ? C3 C4 C5 C6 1.5(10) . . . . ? C3 C4 C5 C8 -174.9(6) . . . . ? C4 C5 C6 C7 -2.1(10) . . . . ? C8 C5 C6 C7 174.2(6) . . . . ? C3 C2 C7 C6 1.2(10) . . . . ? C1 C2 C7 C6 -176.0(6) . . . . ? C5 C6 C7 C2 0.7(10) . . . . ? C4 C5 C8 N1 -131.0(6) . . . . ? C6 C5 C8 N1 52.6(7) . . . . ? C4 C5 C8 C9 103.2(6) . . . . ? C6 C5 C8 C9 -73.2(7) . . . . ? N1 C8 C9 C14 44.3(8) . . . . ? C5 C8 C9 C14 170.1(6) . . . . ? N1 C8 C9 C10 -136.0(6) . . . . ? C5 C8 C9 C10 -10.2(9) . . . . ? C14 C9 C10 C11 3.7(10) . . . . ? C8 C9 C10 C11 -176.0(6) . . . . ? C9 C10 C11 C12 -3.1(11) . . . . ? C10 C11 C12 C13 1.5(10) . . . . ? C10 C11 C12 C15 178.2(6) . . . . ? C11 C12 C13 C14 -0.7(10) . . . . ? C15 C12 C13 C14 -177.4(6) . . . . ? C12 C13 C14 C9 1.5(12) . . . . ? C10 C9 C14 C13 -2.9(11) . . . . ? C8 C9 C14 C13 176.8(7) . . . . ? C11 C12 C15 O3 -172.7(5) . . . . ? C13 C12 C15 O3 3.9(9) . . . . ? C11 C12 C15 O4 6.7(8) . . . . ? C13 C12 C15 O4 -176.7(6) . . . . ? N3 C17 N1 N2 0.3(7) . . . . ? N3 C17 N1 C8 171.4(5) . . . . ? C9 C8 N1 C17 42.7(8) . . . . ? C5 C8 N1 C17 -85.5(7) . . . . ? C9 C8 N1 N2 -146.8(5) . . . . ? C5 C8 N1 N2 85.0(6) . . . . ? N3 C16 N2 N1 0.6(7) . . . . ? C17 N1 N2 C16 -0.6(7) . . . . ? C8 N1 N2 C16 -172.6(5) . . . . ? N1 C17 N3 C16 0.1(7) . . . . ? N1 C17 N3 Zn2 -159.7(4) . . . 13 ? N2 C16 N3 C17 -0.5(7) . . . . ? N2 C16 N3 Zn2 155.6(5) . . . 13 ? O2 C1 O1 Zn2 -5.7(8) . . . 4_455 ? C2 C1 O1 Zn2 172.2(4) . . . 4_455 ? O1 C1 O2 Zn1 2.3(9) . . . . ? C2 C1 O2 Zn1 -175.8(4) . . . . ? O4 C15 O3 Zn2 4.9(7) . . . . ? C12 C15 O3 Zn2 -175.7(4) . . . . ? O3 C15 O4 Zn2 70.6(7) . . . 3_665 ? C12 C15 O4 Zn2 -108.8(5) . . . 3_665 ?