#------------------------------------------------------------------------------ #$Date: 2016-10-08 00:53:16 +0300 (Sat, 08 Oct 2016) $ #$Revision: 187032 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/22/51/7225193.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_7225193 loop_ _publ_author_name 'Hu, Shuzhi' 'You, Maolin' 'Chen, Shuhuang' 'Fu, Zhiyong' _publ_section_title ; A fast-response photochromic host--guest coordination polymer with a close-packed stacking structure ; _journal_issue 38 _journal_name_full CrystEngComm _journal_page_first 7221 _journal_paper_doi 10.1039/C6CE00727A _journal_volume 18 _journal_year 2016 _chemical_formula_moiety 'C32 H16 O16 Zn3, C22 H18 N2, H2 O' _chemical_formula_sum 'C54 H36 N2 O17 Zn3' _chemical_formula_weight 1180.96 _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2016-03-24 deposited with the CCDC. 2016-05-10 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 96.37(3) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 9.4220(19) _cell_length_b 10.196(2) _cell_length_c 25.032(5) _cell_measurement_reflns_used 13797 _cell_measurement_temperature 298(2) _cell_measurement_theta_max 25.78 _cell_measurement_theta_min 3.04 _cell_volume 2389.9(8) _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 298(2) _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device_type 'Rigaku R-Axis SPIDER CCD' _diffrn_measurement_method '\"i?1/2\"i?1/2- and \"i?1/2\"i?1/2-scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1410 _diffrn_reflns_av_unetI/netI 0.3124 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_number 19632 _diffrn_reflns_point_group_measured_fraction_full 0.992 _diffrn_reflns_point_group_measured_fraction_max 0.991 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.681 _diffrn_reflns_theta_min 3.000 _exptl_absorpt_coefficient_mu 1.575 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_correction_T_min 0.8058 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Sheldrick,1996)' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.641 _exptl_crystal_density_method none _exptl_crystal_description block _exptl_crystal_F_000 1200 _exptl_crystal_size_max 0.31 _exptl_crystal_size_mid 0.27 _exptl_crystal_size_min 0.25 _refine_diff_density_max 0.852 _refine_diff_density_min -0.858 _refine_diff_density_rms 0.133 _refine_ls_abs_structure_details ; Flack x determined using 962 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.010(18) _refine_ls_extinction_coef 0.0052(11) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2014/7 (Sheldrick 2014' _refine_ls_goodness_of_fit_ref 0.974 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 686 _refine_ls_number_reflns 8987 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 0.974 _refine_ls_R_factor_all 0.1401 _refine_ls_R_factor_gt 0.0593 _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^)+(0.0100P)^2^+0.0100P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1062 _refine_ls_wR_factor_ref 0.1660 _reflns_Friedel_coverage 0.877 _reflns_Friedel_fraction_full 0.987 _reflns_Friedel_fraction_max 0.985 _reflns_number_gt 4523 _reflns_number_total 8987 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c6ce00727a2.cif _cod_data_source_block 1 _cod_depositor_comments 'Adding full bibliography for 7225193.cif.' _cod_database_code 7225193 _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 ; 1.res created by SHELXL-2014/7 TITL 1 in P21 CELL 0.71073 9.422 10.196 25.032 90 96.37 90 ZERR 2 0.0019 0.002 0.005 0 0.03 0 LATT -1 SYMM -X,0.5+Y,-Z SFAC C H N O Zn UNIT 108 72 4 34 6 L.S. 20 omit 0 1 28 omit 1 7 21 omit 1 -12 1 omit 1 6 22 omit 1 -9 17 omit 1 -9 16 omit 0 -9 17 OMIT 0 1 3 omit 1 -1 6 omit -1 7 22 omit 0 -1 4 omit -1 6 19 omit 0 -10 11 omit 0 -9 15 omit -1 8 21 omit -1 11 11 omit -1 3 17 omit -1 8 20 omit 1 -9 15 omit 0 -12 2 omit 3 4 8 omit 2 2 4 omit 10 0 2 omit 2 -2 4 omit -10 1 8 SHEL 8 0.82 ACTA BOND $H FMAP 2 PLAN 4 CONF MORE -1 DELU 0.001 0.001 C36 C37 WGHT 0.010000 0.010000 EXTI 0.005182 FVAR 0.15162 ZN1 5 0.058400 0.569169 0.237784 11.00000 0.02882 0.03811 = 0.04225 0.00290 0.00874 -0.00219 ZN2 5 0.075626 0.765081 0.131672 11.00000 0.03145 0.03445 = 0.04251 0.00549 0.00617 0.00025 N1 3 0.529218 0.094502 0.408251 11.00000 0.05487 0.05435 = 0.05993 0.00017 -0.00478 -0.00866 N2 3 0.606524 0.079032 0.133325 11.00000 0.04529 0.04535 = 0.06254 -0.00125 0.01588 -0.00107 O1 4 0.062248 0.477706 0.163387 11.00000 0.05218 0.04362 = 0.03588 0.00568 0.00922 0.00075 O2 4 0.070718 0.600345 0.090224 11.00000 0.04930 0.03742 = 0.04624 0.00782 0.00758 0.01211 O3 4 0.030067 0.000904 0.145763 11.00000 0.07233 0.03715 = 0.07186 0.02224 0.01608 -0.00110 O4 4 0.113036 -0.093449 0.077971 11.00000 0.06797 0.03565 = 0.06291 0.00845 0.01189 0.00174 O9 4 0.155481 0.396236 0.285260 11.00000 0.01535 0.02844 = 0.07216 0.00760 0.00250 0.00942 O10 4 0.317600 0.334202 0.349947 11.00000 0.04557 0.07177 = 0.05782 -0.00534 0.01282 -0.00572 O11 4 -0.130155 0.479838 0.237822 11.00000 0.03421 0.05787 = 0.05570 -0.00079 0.01938 -0.00515 O12 4 -0.167101 0.395103 0.317119 11.00000 0.04517 0.04464 = 0.05228 0.01028 0.00798 0.00159 O13 4 -0.040157 0.736715 0.193415 11.00000 0.01781 0.02361 = 0.06734 0.00535 0.01218 0.00092 O14 4 -0.202891 0.785404 0.128114 11.00000 0.04704 0.07273 = 0.04338 0.00882 0.01546 0.00114 O15 4 0.249033 0.656557 0.242178 11.00000 0.03788 0.04179 = 0.05635 0.00434 0.00993 -0.00518 O16 4 0.278501 0.758475 0.164131 11.00000 0.03624 0.07643 = 0.03727 0.02142 -0.00111 0.00601 O17 4 0.159630 0.025020 0.246971 11.00000 0.04170 0.31087 = 0.09339 -0.07450 0.00480 -0.00412 AFIX 3 H17A 2 0.108410 -0.036680 0.233631 11.00000 -1.50000 H17B 2 0.118490 0.067560 0.269641 11.00000 -1.50000 AFIX 0 C1 1 0.090895 0.371813 0.082387 11.00000 0.03558 0.01872 = 0.04424 0.00251 0.00043 0.00327 C2 1 0.127868 0.379738 0.030385 11.00000 0.05348 0.02751 = 0.03594 -0.00523 0.01381 -0.00651 AFIX 43 H2 2 0.136215 0.461360 0.014447 11.00000 -1.20000 AFIX 0 C3 1 0.152024 0.268795 0.002517 11.00000 0.08574 0.04484 = 0.03725 -0.00335 0.01989 -0.00901 AFIX 43 H3 2 0.177545 0.275419 -0.032221 11.00000 -1.20000 AFIX 0 C4 1 0.139142 0.147106 0.025111 11.00000 0.07101 0.05467 = 0.02600 -0.00017 0.00226 0.00160 AFIX 43 H4 2 0.155909 0.071515 0.005987 11.00000 -1.20000 AFIX 0 C5 1 0.100700 0.138955 0.076933 11.00000 0.02594 0.02868 = 0.04869 0.00139 -0.00745 -0.00158 C6 1 0.080030 0.252544 0.105460 11.00000 0.03160 0.02624 = 0.02925 -0.01097 -0.00395 -0.01562 AFIX 43 H6 2 0.058508 0.246870 0.140757 11.00000 -1.20000 AFIX 0 C7 1 0.072706 0.493957 0.114910 11.00000 0.02772 0.03929 = 0.05414 0.01196 0.01026 0.00173 C8 1 0.078711 0.007110 0.102297 11.00000 0.05393 0.03493 = 0.05612 -0.00062 0.00631 0.00403 C17 1 0.396399 0.379933 0.265378 11.00000 0.02805 0.02443 = 0.03360 0.00644 -0.00229 -0.00412 C18 1 0.355989 0.374899 0.210230 11.00000 0.03687 0.03332 = 0.06042 0.00326 0.00692 0.00104 AFIX 43 H18 2 0.260971 0.361724 0.196874 11.00000 -1.20000 AFIX 0 C19 1 0.459533 0.389821 0.175614 11.00000 0.03234 0.05138 = 0.04393 0.00834 0.00399 0.00170 AFIX 43 H19 2 0.434036 0.386834 0.138663 11.00000 -1.20000 AFIX 0 C20 1 0.598992 0.408915 0.195388 11.00000 0.03472 0.03824 = 0.06148 0.01163 0.01324 0.00714 AFIX 43 H20 2 0.666795 0.421084 0.171528 11.00000 -1.20000 AFIX 0 C21 1 0.640972 0.410554 0.249009 11.00000 0.01983 0.04036 = 0.05649 0.00021 0.00248 0.00463 C22 1 0.536417 0.396764 0.283746 11.00000 0.03596 0.02439 = 0.04522 -0.01128 -0.00491 0.00572 AFIX 43 H22 2 0.563160 0.399137 0.320630 11.00000 -1.20000 AFIX 0 C23 1 0.283418 0.367988 0.302836 11.00000 0.03529 0.04379 = 0.05002 -0.00737 0.00647 0.00166 C24 1 -0.206444 0.429852 0.270883 11.00000 0.03105 0.02644 = 0.06271 -0.01164 0.01498 0.00368 C25 1 -0.423866 0.743460 0.193093 11.00000 0.01901 0.04859 = 0.05422 0.01159 0.01378 0.00617 AFIX 43 H25 2 -0.451550 0.743605 0.156257 11.00000 -1.20000 AFIX 0 C26 1 -0.280209 0.754957 0.213508 11.00000 0.03143 0.02899 = 0.04068 0.00845 0.00338 0.01404 C27 1 -0.239686 0.762421 0.267351 11.00000 0.02797 0.04715 = 0.04484 -0.00061 0.00304 0.00386 AFIX 43 H27 2 -0.143601 0.773160 0.279687 11.00000 -1.20000 AFIX 0 C28 1 -0.340006 0.754224 0.304459 11.00000 0.04238 0.03792 = 0.04766 -0.00244 0.00264 0.00333 AFIX 43 H28 2 -0.312185 0.761146 0.341174 11.00000 -1.20000 AFIX 0 C29 1 0.519101 0.735640 0.285081 11.00000 0.01938 0.05882 = 0.04103 -0.00420 0.01014 -0.00194 AFIX 43 H29 2 0.451430 0.725462 0.309131 11.00000 -1.20000 AFIX 0 C30 1 0.475728 0.731773 0.229710 11.00000 0.03179 0.04031 = 0.03775 0.00227 0.00817 0.01076 C31 1 -0.167813 0.759454 0.175612 11.00000 0.02595 0.03901 = 0.03871 0.01983 0.01446 0.00659 C32 1 0.321366 0.714643 0.209207 11.00000 0.02085 0.03217 = 0.06792 -0.00673 0.02981 0.00017 C33 1 0.614940 0.094999 0.076811 11.00000 0.05710 0.04879 = 0.05509 0.00668 0.02049 0.01592 C34 1 0.532337 0.021591 0.041617 11.00000 0.07187 0.10340 = 0.07079 -0.01847 0.02931 -0.02090 AFIX 43 H34 2 0.474782 -0.043921 0.053522 11.00000 -1.20000 AFIX 0 C35 1 0.533957 0.045181 -0.013857 11.00000 0.08069 0.16330 = 0.05814 -0.00780 0.02312 0.00312 AFIX 43 H35 2 0.475644 -0.003620 -0.038862 11.00000 -1.20000 AFIX 0 C36 1 0.621582 0.140090 -0.030800 11.00000 0.08326 0.16930 = 0.05026 0.01350 0.02245 0.03279 AFIX 43 H36 2 0.623154 0.156160 -0.067301 11.00000 -1.20000 AFIX 0 C37 1 0.708113 0.212152 0.007048 11.00000 0.10035 0.09616 = 0.07105 0.03593 0.03019 0.01081 AFIX 43 H37 2 0.768345 0.275990 -0.004456 11.00000 -1.20000 AFIX 0 C38 1 0.706259 0.190415 0.062120 11.00000 0.06744 0.06218 = 0.08357 0.02061 0.02328 0.01392 AFIX 43 H38 2 0.764068 0.238236 0.087626 11.00000 -1.20000 AFIX 0 C39 1 0.722006 0.081778 0.169790 11.00000 0.04072 0.06245 = 0.06465 -0.00021 0.01742 0.00767 AFIX 43 H39 2 0.811897 0.085556 0.157820 11.00000 -1.20000 AFIX 0 C40 1 0.712899 0.079295 0.222680 11.00000 0.03194 0.06470 = 0.06002 0.01820 0.00725 0.00379 AFIX 43 H40 2 0.795412 0.080270 0.246801 11.00000 -1.20000 AFIX 0 C41 1 0.579051 0.075233 0.241571 11.00000 0.04736 0.03752 = 0.06249 0.00709 0.01358 -0.00592 C42 1 0.460620 0.059906 0.204833 11.00000 0.05994 0.03620 = 0.06520 0.00963 0.01608 0.01116 AFIX 43 H42 2 0.371867 0.043713 0.216442 11.00000 -1.20000 AFIX 0 C43 1 0.474188 0.068740 0.150168 11.00000 0.04693 0.07674 = 0.05563 0.00893 0.01147 0.01047 AFIX 43 H43 2 0.393347 0.067632 0.125214 11.00000 -1.20000 AFIX 0 C44 1 0.565836 0.076869 0.300784 11.00000 0.03839 0.03038 = 0.05403 0.00902 0.00154 0.00938 C45 1 0.668585 0.123624 0.336663 11.00000 0.03786 0.04901 = 0.07169 0.01531 0.00325 -0.00062 AFIX 43 H45 2 0.754401 0.149880 0.324904 11.00000 -1.20000 AFIX 0 C46 1 0.651917 0.134753 0.391878 11.00000 0.04291 0.09098 = 0.06318 -0.00224 -0.01035 -0.02050 AFIX 43 H46 2 0.724395 0.169142 0.416095 11.00000 -1.20000 AFIX 0 C47 1 0.423906 0.049305 0.372913 11.00000 0.05021 0.06634 = 0.06640 -0.00888 0.01173 -0.01083 AFIX 43 H47 2 0.338302 0.024956 0.385355 11.00000 -1.20000 AFIX 0 C48 1 0.436674 0.037171 0.318675 11.00000 0.03529 0.07064 = 0.05526 -0.00029 0.01120 -0.00769 AFIX 43 H48 2 0.362431 0.003941 0.294939 11.00000 -1.20000 AFIX 0 C49 1 0.508925 0.106586 0.463277 11.00000 0.07272 0.06647 = 0.03786 -0.00700 -0.00635 -0.00083 C50 1 0.387580 0.167688 0.477469 11.00000 0.09311 0.10835 = 0.05404 -0.01219 0.00434 0.05304 AFIX 43 H50 2 0.323763 0.208078 0.451572 11.00000 -1.20000 AFIX 0 C51 1 0.363095 0.167599 0.530524 11.00000 0.10259 0.13976 = 0.10517 -0.02716 0.01706 0.04926 AFIX 43 H51 2 0.281666 0.208166 0.540519 11.00000 -1.20000 AFIX 0 C52 1 0.457713 0.108071 0.569381 11.00000 0.10398 0.17458 = 0.06250 -0.00753 -0.00158 0.03312 AFIX 43 H52 2 0.441092 0.110783 0.605299 11.00000 -1.20000 AFIX 0 C53 1 0.573615 0.046380 0.555016 11.00000 0.12667 0.16347 = 0.05759 0.03703 -0.00071 0.03463 AFIX 43 H53 2 0.635248 0.003472 0.580898 11.00000 -1.20000 AFIX 0 C54 1 0.602661 0.046304 0.500369 11.00000 0.06876 0.09131 = 0.08723 0.02173 0.00153 0.00920 AFIX 43 H54 2 0.684112 0.005805 0.490361 11.00000 -1.20000 AFIX 0 ZN3 5 0.037329 0.377799 0.345958 11.00000 0.03322 0.03389 = 0.04661 0.00519 0.00497 -0.00065 O7 4 0.037633 0.234748 0.400927 11.00000 0.06055 0.03738 = 0.05323 0.00640 0.00640 0.00839 C15 1 0.032726 0.133699 0.372757 11.00000 0.03430 0.02230 = 0.04895 0.01019 0.00413 0.00621 O8 4 0.016838 0.137647 0.324018 11.00000 0.07164 0.03224 = 0.04614 0.01169 0.00940 0.00604 C13 1 0.044955 0.002503 0.401188 11.00000 0.04716 0.02293 = 0.06186 0.01275 0.01558 0.00278 C12 1 0.055495 -0.004715 0.457224 11.00000 0.11541 0.03745 = 0.04921 0.01293 0.02971 0.02796 AFIX 43 H12 2 0.053909 0.071583 0.477508 11.00000 -1.20000 AFIX 0 C14 1 0.050988 -0.113345 0.372262 11.00000 0.04553 0.03491 = 0.03678 0.00847 0.01018 0.00933 AFIX 43 H14 2 0.047982 -0.108327 0.335057 11.00000 -1.20000 AFIX 0 C11 1 0.068192 -0.124516 0.482316 11.00000 0.18024 0.05253 = 0.04067 -0.00369 0.04324 -0.00114 AFIX 43 H11 2 0.075299 -0.129904 0.519605 11.00000 -1.20000 AFIX 0 C10 1 0.070274 -0.234887 0.452230 11.00000 0.07976 0.03468 = 0.05207 0.00290 0.00574 -0.00523 AFIX 43 H10 2 0.078222 -0.314937 0.470121 11.00000 -1.20000 AFIX 0 C9 1 0.061312 -0.236466 0.396347 11.00000 0.04829 0.03589 = 0.03017 -0.00515 -0.00336 0.00517 C16 1 0.058206 -0.352831 0.364314 11.00000 0.03287 0.04226 = 0.05132 0.01801 0.00467 -0.00140 O5 4 0.047232 -0.343042 0.315996 11.00000 0.05123 0.03627 = 0.04871 0.00207 0.00456 0.01272 O6 4 0.067241 -0.462783 0.391098 11.00000 0.06119 0.04399 = 0.05441 0.00332 0.00481 0.00444 HKLF 4 REM 1 in P21 REM R1 = 0.0593 for 4523 Fo > 4sig(Fo) and 0.1401 for all 8987 data REM 686 parameters refined using 2 restraints END WGHT 0.0000 0.0000 REM Highest difference peak 0.852, deepest hole -0.858, 1-sigma level 0.133 Q1 1 0.1025 -0.4408 0.2980 11.00000 0.05 0.80 Q2 1 0.0876 0.3796 0.4025 11.00000 0.05 0.77 Q3 1 0.0393 -0.2271 0.3432 11.00000 0.05 0.73 Q4 1 0.0436 0.2397 0.3422 11.00000 0.05 0.73 ; _shelx_res_checksum 34495 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp Zn1 Zn 0.05840(14) 0.56917(19) 0.23778(7) 0.0360(4) Uani 1 1 d . . Zn2 Zn 0.07563(13) 0.76508(15) 0.13167(7) 0.0360(4) Uani 1 1 d . . N1 N 0.5292(12) 0.0945(15) 0.4083(6) 0.057(4) Uani 1 1 d . . N2 N 0.6065(11) 0.0790(14) 0.1333(5) 0.050(3) Uani 1 1 d . . O1 O 0.0622(9) 0.4777(11) 0.1634(4) 0.044(2) Uani 1 1 d . . O2 O 0.0707(9) 0.6003(10) 0.0902(4) 0.044(3) Uani 1 1 d . . O3 O 0.0301(11) 0.0009(11) 0.1458(5) 0.060(3) Uani 1 1 d . . O4 O 0.1130(11) -0.0934(11) 0.0780(5) 0.055(3) Uani 1 1 d . . O9 O 0.1555(7) 0.3962(10) 0.2853(4) 0.039(3) Uani 1 1 d . . O10 O 0.3176(10) 0.3342(12) 0.3499(5) 0.058(3) Uani 1 1 d . . O11 O -0.1302(8) 0.4798(11) 0.2378(4) 0.048(3) Uani 1 1 d . . O12 O -0.1671(9) 0.3951(11) 0.3171(4) 0.047(3) Uani 1 1 d . . O13 O -0.0402(7) 0.7367(9) 0.1934(4) 0.036(2) Uani 1 1 d . . O14 O -0.2029(9) 0.7854(12) 0.1281(4) 0.054(3) Uani 1 1 d . . O15 O 0.2490(9) 0.6566(10) 0.2422(4) 0.045(3) Uani 1 1 d . . O16 O 0.2785(8) 0.7585(13) 0.1641(4) 0.050(3) Uani 1 1 d . . O17 O 0.1596(11) 0.025(2) 0.2470(6) 0.149(10) Uani 1 1 d . . H17A H 0.1084 -0.0367 0.2336 0.223 Uiso 1 1 d R U H17B H 0.1185 0.0676 0.2696 0.223 Uiso 1 1 d R U C1 C 0.0909(12) 0.3718(14) 0.0824(6) 0.033(3) Uani 1 1 d . . C2 C 0.1279(13) 0.3797(15) 0.0304(5) 0.038(3) Uani 1 1 d . . H2 H 0.1362 0.4614 0.0144 0.046 Uiso 1 1 calc R U C3 C 0.1520(16) 0.2688(18) 0.0025(6) 0.055(4) Uani 1 1 d . . H3 H 0.1775 0.2754 -0.0322 0.066 Uiso 1 1 calc R U C4 C 0.1391(15) 0.1471(17) 0.0251(6) 0.051(4) Uani 1 1 d . . H4 H 0.1559 0.0715 0.0060 0.061 Uiso 1 1 calc R U C5 C 0.1007(12) 0.1390(14) 0.0769(6) 0.035(3) Uani 1 1 d . . C6 C 0.0800(11) 0.2525(14) 0.1055(5) 0.030(3) Uani 1 1 d . . H6 H 0.0585 0.2469 0.1408 0.035 Uiso 1 1 calc R U C7 C 0.0727(13) 0.4940(15) 0.1149(7) 0.040(4) Uani 1 1 d . . C8 C 0.0787(16) 0.0071(17) 0.1023(7) 0.048(4) Uani 1 1 d . . C17 C 0.3964(11) 0.3799(14) 0.2654(5) 0.029(3) Uani 1 1 d . . C18 C 0.3560(13) 0.3749(16) 0.2102(6) 0.043(4) Uani 1 1 d . . H18 H 0.2610 0.3617 0.1969 0.052 Uiso 1 1 calc R U C19 C 0.4595(12) 0.3898(17) 0.1756(6) 0.043(4) Uani 1 1 d . . H19 H 0.4340 0.3868 0.1387 0.051 Uiso 1 1 calc R U C20 C 0.5990(13) 0.4089(15) 0.1954(7) 0.044(4) Uani 1 1 d . . H20 H 0.6668 0.4211 0.1715 0.053 Uiso 1 1 calc R U C21 C 0.6410(11) 0.4106(14) 0.2490(7) 0.039(4) Uani 1 1 d . . C22 C 0.5364(12) 0.3968(14) 0.2837(6) 0.036(3) Uani 1 1 d . . H22 H 0.5632 0.3991 0.3206 0.043 Uiso 1 1 calc R U C23 C 0.2834(12) 0.3680(17) 0.3028(7) 0.043(4) Uani 1 1 d . . C24 C -0.2064(13) 0.4299(14) 0.2709(7) 0.039(4) Uani 1 1 d . . C25 C -0.4239(11) 0.7435(15) 0.1931(6) 0.040(4) Uani 1 1 d . . H25 H -0.4516 0.7436 0.1563 0.048 Uiso 1 1 calc R U C26 C -0.2802(12) 0.7550(15) 0.2135(6) 0.034(3) Uani 1 1 d . . C27 C -0.2397(12) 0.7624(17) 0.2674(6) 0.040(3) Uani 1 1 d . . H27 H -0.1436 0.7732 0.2797 0.048 Uiso 1 1 calc R U C28 C -0.3400(12) 0.7542(16) 0.3045(6) 0.043(3) Uani 1 1 d . . H28 H -0.3122 0.7611 0.3412 0.051 Uiso 1 1 calc R U C29 C 0.5191(12) 0.7356(16) 0.2851(6) 0.039(4) Uani 1 1 d . . H29 H 0.4514 0.7255 0.3091 0.047 Uiso 1 1 calc R U C30 C 0.4757(12) 0.7318(14) 0.2297(6) 0.036(4) Uani 1 1 d . . C31 C -0.1678(11) 0.7595(16) 0.1756(6) 0.034(3) Uani 1 1 d . . C32 C 0.3214(12) 0.7146(13) 0.2092(7) 0.038(4) Uani 1 1 d . . C33 C 0.6149(16) 0.0950(17) 0.0768(7) 0.053(4) Uani 1 1 d . . C34 C 0.5323(18) 0.022(2) 0.0416(9) 0.080(7) Uani 1 1 d . . H34 H 0.4748 -0.0439 0.0535 0.097 Uiso 1 1 calc R U C35 C 0.534(2) 0.045(3) -0.0139(9) 0.100(9) Uani 1 1 d . . H35 H 0.4756 -0.0036 -0.0389 0.119 Uiso 1 1 calc R U C36 C 0.622(2) 0.140(3) -0.0308(9) 0.100(8) Uani 1 1 d . U H36 H 0.6232 0.1562 -0.0673 0.120 Uiso 1 1 calc R U C37 C 0.708(2) 0.212(2) 0.0070(9) 0.088(6) Uani 1 1 d . U H37 H 0.7683 0.2760 -0.0045 0.105 Uiso 1 1 calc R U C38 C 0.7063(18) 0.1904(19) 0.0621(8) 0.070(5) Uani 1 1 d . . H38 H 0.7641 0.2382 0.0876 0.084 Uiso 1 1 calc R U C39 C 0.7220(14) 0.0818(18) 0.1698(7) 0.055(4) Uani 1 1 d . . H39 H 0.8119 0.0856 0.1578 0.066 Uiso 1 1 calc R U C40 C 0.7129(12) 0.0793(17) 0.2227(6) 0.052(4) Uani 1 1 d . . H40 H 0.7954 0.0803 0.2468 0.062 Uiso 1 1 calc R U C41 C 0.5791(13) 0.0752(18) 0.2416(7) 0.049(4) Uani 1 1 d . . C42 C 0.4606(16) 0.0599(17) 0.2048(7) 0.053(4) Uani 1 1 d . . H42 H 0.3719 0.0437 0.2164 0.064 Uiso 1 1 calc R U C43 C 0.4742(14) 0.069(2) 0.1502(7) 0.059(5) Uani 1 1 d . . H43 H 0.3933 0.0676 0.1252 0.071 Uiso 1 1 calc R U C44 C 0.5658(12) 0.0769(15) 0.3008(6) 0.041(3) Uani 1 1 d . . C45 C 0.6686(13) 0.1236(16) 0.3367(7) 0.053(4) Uani 1 1 d . . H45 H 0.7544 0.1499 0.3249 0.064 Uiso 1 1 calc R U C46 C 0.6519(15) 0.135(2) 0.3919(7) 0.067(5) Uani 1 1 d . . H46 H 0.7244 0.1691 0.4161 0.080 Uiso 1 1 calc R U C47 C 0.4239(15) 0.049(2) 0.3729(8) 0.061(5) Uani 1 1 d . . H47 H 0.3383 0.0250 0.3854 0.073 Uiso 1 1 calc R U C48 C 0.4367(14) 0.0372(17) 0.3187(7) 0.053(5) Uani 1 1 d . . H48 H 0.3624 0.0039 0.2949 0.064 Uiso 1 1 calc R U C49 C 0.5089(17) 0.1066(19) 0.4633(7) 0.060(5) Uani 1 1 d . . C50 C 0.388(2) 0.168(2) 0.4775(8) 0.085(7) Uani 1 1 d . . H50 H 0.3238 0.2081 0.4516 0.103 Uiso 1 1 calc R U C51 C 0.363(2) 0.168(3) 0.5305(11) 0.115(10) Uani 1 1 d . . H51 H 0.2817 0.2082 0.5405 0.139 Uiso 1 1 calc R U C52 C 0.458(2) 0.108(3) 0.5694(10) 0.114(10) Uani 1 1 d . . H52 H 0.4411 0.1108 0.6053 0.137 Uiso 1 1 calc R U C53 C 0.574(3) 0.046(3) 0.5550(9) 0.117(10) Uani 1 1 d . . H53 H 0.6352 0.0035 0.5809 0.140 Uiso 1 1 calc R U C54 C 0.6027(19) 0.046(2) 0.5004(9) 0.083(7) Uani 1 1 d . . H54 H 0.6841 0.0058 0.4904 0.100 Uiso 1 1 calc R U Zn3 Zn 0.03733(14) 0.37780(15) 0.34596(7) 0.0379(5) Uani 1 1 d . . O7 O 0.0376(10) 0.2347(11) 0.4009(4) 0.050(3) Uani 1 1 d . . C15 C 0.0327(13) 0.1337(14) 0.3728(6) 0.035(3) Uani 1 1 d . . O8 O 0.0168(11) 0.1376(10) 0.3240(5) 0.050(3) Uani 1 1 d . . C13 C 0.0450(14) 0.0025(14) 0.4012(7) 0.043(4) Uani 1 1 d . . C12 C 0.055(2) -0.0047(17) 0.4572(7) 0.066(5) Uani 1 1 d . . H12 H 0.0539 0.0716 0.4775 0.079 Uiso 1 1 calc R U C14 C 0.0510(13) -0.1133(16) 0.3723(6) 0.039(3) Uani 1 1 d . . H14 H 0.0480 -0.1083 0.3351 0.046 Uiso 1 1 calc R U C11 C 0.068(2) -0.125(2) 0.4823(7) 0.089(7) Uani 1 1 d . . H11 H 0.0753 -0.1299 0.5196 0.107 Uiso 1 1 calc R U C10 C 0.0703(16) -0.2349(18) 0.4522(7) 0.056(4) Uani 1 1 d . . H10 H 0.0782 -0.3149 0.4701 0.067 Uiso 1 1 calc R U C9 C 0.0613(13) -0.2365(16) 0.3963(6) 0.039(3) Uani 1 1 d . . C16 C 0.0582(13) -0.3528(16) 0.3643(7) 0.042(4) Uani 1 1 d . . O5 O 0.0472(10) -0.3430(10) 0.3160(5) 0.045(3) Uani 1 1 d . . O6 O 0.0672(11) -0.4628(11) 0.3911(5) 0.053(3) 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 Zn1 0.0288(6) 0.0381(9) 0.0423(9) 0.0029(7) 0.0087(6) -0.0022(6) Zn2 0.0315(7) 0.0344(10) 0.0425(10) 0.0055(8) 0.0062(7) 0.0003(7) N1 0.055(7) 0.054(10) 0.060(10) 0.000(8) -0.005(7) -0.009(7) N2 0.045(6) 0.045(8) 0.063(10) -0.001(7) 0.016(6) -0.001(6) O1 0.052(5) 0.044(7) 0.036(7) 0.006(5) 0.009(5) 0.001(5) O2 0.049(5) 0.037(7) 0.046(7) 0.008(5) 0.008(5) 0.012(5) O3 0.072(7) 0.037(7) 0.072(9) 0.022(6) 0.016(6) -0.001(6) O4 0.068(6) 0.036(7) 0.063(8) 0.008(6) 0.012(6) 0.002(5) O9 0.015(3) 0.028(6) 0.072(8) 0.008(5) 0.003(4) 0.009(4) O10 0.046(5) 0.072(9) 0.058(8) -0.005(7) 0.013(5) -0.006(5) O11 0.034(4) 0.058(7) 0.056(7) -0.001(6) 0.019(5) -0.005(5) O12 0.045(5) 0.045(7) 0.052(7) 0.010(6) 0.008(5) 0.002(5) O13 0.018(3) 0.024(6) 0.067(7) 0.005(4) 0.012(4) 0.001(3) O14 0.047(5) 0.073(9) 0.043(7) 0.009(6) 0.015(5) 0.001(5) O15 0.038(4) 0.042(7) 0.056(7) 0.004(5) 0.010(5) -0.005(4) O16 0.036(4) 0.076(8) 0.037(6) 0.021(6) -0.001(4) 0.006(6) O17 0.042(6) 0.31(3) 0.093(12) -0.074(15) 0.005(7) -0.004(10) C1 0.036(6) 0.019(7) 0.044(9) 0.003(6) 0.000(6) 0.003(6) C2 0.053(7) 0.028(7) 0.036(8) -0.005(6) 0.014(6) -0.007(7) C3 0.086(10) 0.045(10) 0.037(9) -0.003(8) 0.020(8) -0.009(10) C4 0.071(9) 0.055(11) 0.026(9) 0.000(8) 0.002(7) 0.002(8) C5 0.026(5) 0.029(8) 0.049(10) 0.001(7) -0.007(6) -0.002(5) C6 0.032(5) 0.026(8) 0.029(7) -0.011(6) -0.004(5) -0.016(6) C7 0.028(6) 0.039(10) 0.054(11) 0.012(8) 0.010(7) 0.002(6) C8 0.054(8) 0.035(10) 0.056(12) -0.001(8) 0.006(8) 0.004(7) C17 0.028(5) 0.024(7) 0.034(8) 0.006(7) -0.002(5) -0.004(6) C18 0.037(6) 0.033(9) 0.060(11) 0.003(8) 0.007(7) 0.001(7) C19 0.032(6) 0.051(10) 0.044(9) 0.008(8) 0.004(6) 0.002(7) C20 0.035(6) 0.038(10) 0.061(12) 0.012(8) 0.013(7) 0.007(6) C21 0.020(5) 0.040(10) 0.056(11) 0.000(7) 0.002(6) 0.005(5) C22 0.036(6) 0.024(8) 0.045(9) -0.011(7) -0.005(6) 0.006(6) C23 0.035(6) 0.044(10) 0.050(10) -0.007(8) 0.006(7) 0.002(7) C24 0.031(6) 0.026(8) 0.063(11) -0.012(7) 0.015(7) 0.004(5) C25 0.019(5) 0.049(11) 0.054(10) 0.012(8) 0.014(6) 0.006(6) C26 0.031(6) 0.029(8) 0.041(9) 0.008(7) 0.003(6) 0.014(6) C27 0.028(6) 0.047(9) 0.045(9) -0.001(8) 0.003(6) 0.004(7) C28 0.042(6) 0.038(9) 0.048(10) -0.002(8) 0.003(6) 0.003(7) C29 0.019(5) 0.059(12) 0.041(9) -0.004(7) 0.010(6) -0.002(6) C30 0.032(6) 0.040(9) 0.038(9) 0.002(7) 0.008(6) 0.011(6) C31 0.026(6) 0.039(9) 0.039(9) 0.020(7) 0.014(6) 0.007(6) C32 0.021(5) 0.032(8) 0.068(12) -0.007(7) 0.030(7) 0.000(5) C33 0.057(8) 0.049(11) 0.055(11) 0.007(9) 0.020(8) 0.016(8) C34 0.072(10) 0.103(19) 0.071(15) -0.018(13) 0.029(11) -0.021(11) C35 0.081(12) 0.16(3) 0.058(15) -0.008(16) 0.023(11) 0.003(16) C36 0.083(12) 0.17(3) 0.050(13) 0.014(13) 0.022(9) 0.033(14) C37 0.100(14) 0.096(19) 0.071(14) 0.036(12) 0.030(11) 0.011(12) C38 0.067(9) 0.062(13) 0.084(15) 0.021(11) 0.023(10) 0.014(9) C39 0.041(7) 0.062(12) 0.065(12) 0.000(10) 0.017(8) 0.008(8) C40 0.032(6) 0.065(12) 0.060(11) 0.018(9) 0.007(7) 0.004(7) C41 0.047(7) 0.038(9) 0.062(11) 0.007(8) 0.014(8) -0.006(7) C42 0.060(8) 0.036(9) 0.065(12) 0.010(8) 0.016(9) 0.011(8) C43 0.047(7) 0.077(14) 0.056(12) 0.009(11) 0.011(8) 0.010(9) C44 0.038(6) 0.030(8) 0.054(10) 0.009(7) 0.002(7) 0.009(6) C45 0.038(7) 0.049(11) 0.072(13) 0.015(8) 0.003(8) -0.001(7) C46 0.043(7) 0.091(15) 0.063(13) -0.002(11) -0.010(8) -0.021(8) C47 0.050(8) 0.066(13) 0.066(13) -0.009(10) 0.012(9) -0.011(8) C48 0.035(7) 0.071(14) 0.055(12) 0.000(9) 0.011(7) -0.008(7) C49 0.073(10) 0.066(13) 0.038(10) -0.007(9) -0.006(8) -0.001(9) C50 0.093(13) 0.108(19) 0.054(13) -0.012(12) 0.004(10) 0.053(13) C51 0.103(15) 0.14(3) 0.11(2) -0.027(19) 0.017(15) 0.049(17) C52 0.104(15) 0.17(3) 0.063(17) -0.008(18) -0.002(13) 0.033(18) C53 0.127(18) 0.16(3) 0.058(16) 0.037(18) -0.001(14) 0.035(19) C54 0.069(10) 0.091(18) 0.087(18) 0.022(14) 0.002(11) 0.009(11) Zn3 0.0332(7) 0.0339(10) 0.0466(12) 0.0052(9) 0.0050(7) -0.0007(7) O7 0.061(5) 0.037(7) 0.053(8) 0.006(5) 0.006(5) 0.008(5) C15 0.034(6) 0.022(8) 0.049(10) 0.010(7) 0.004(7) 0.006(6) O8 0.072(6) 0.032(6) 0.046(7) 0.012(5) 0.009(6) 0.006(5) C13 0.047(7) 0.023(8) 0.062(12) 0.013(7) 0.016(8) 0.003(6) C12 0.115(13) 0.037(10) 0.049(12) 0.013(8) 0.030(11) 0.028(10) C14 0.046(6) 0.035(9) 0.037(8) 0.008(7) 0.010(6) 0.009(7) C11 0.18(2) 0.053(12) 0.041(11) -0.004(10) 0.043(13) -0.001(15) C10 0.080(9) 0.035(9) 0.052(11) 0.003(8) 0.006(8) -0.005(9) C9 0.048(6) 0.036(8) 0.030(8) -0.005(7) -0.003(6) 0.005(7) C16 0.033(6) 0.042(10) 0.051(11) 0.018(8) 0.005(7) -0.001(6) O5 0.051(5) 0.036(7) 0.049(7) 0.002(5) 0.005(5) 0.013(5) O6 0.061(6) 0.044(8) 0.054(8) 0.003(6) 0.005(5) 0.004(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 O15 Zn1 O11 176.8(5) . . O15 Zn1 O1 98.3(4) . . O11 Zn1 O1 84.3(4) . . O15 Zn1 O5 84.2(4) . 1_565 O11 Zn1 O5 93.2(4) . 1_565 O1 Zn1 O5 177.2(4) . 1_565 O15 Zn1 O13 90.5(4) . . O11 Zn1 O13 91.7(4) . . O1 Zn1 O13 86.8(4) . . O5 Zn1 O13 94.3(4) 1_565 . O15 Zn1 O9 90.6(4) . . O11 Zn1 O9 87.3(4) . . O1 Zn1 O9 94.3(4) . . O5 Zn1 O9 84.5(4) 1_565 . O13 Zn1 O9 178.4(3) . . O2 Zn2 O16 98.7(5) . . O2 Zn2 O13 107.4(4) . . O16 Zn2 O13 105.0(4) . . O2 Zn2 O4 104.6(4) . 1_565 O16 Zn2 O4 93.7(4) . 1_565 O13 Zn2 O4 139.6(4) . 1_565 O2 Zn2 O3 155.3(4) . 1_565 O16 Zn2 O3 98.5(5) . 1_565 O13 Zn2 O3 85.0(4) . 1_565 O4 Zn2 O3 56.6(4) 1_565 1_565 O2 Zn2 C8 131.8(5) . 1_565 O16 Zn2 C8 96.2(5) . 1_565 O13 Zn2 C8 112.4(4) . 1_565 O4 Zn2 C8 28.6(4) 1_565 1_565 O3 Zn2 C8 28.1(4) 1_565 1_565 C46 N1 C47 120.5(16) . . C46 N1 C49 119.2(14) . . C47 N1 C49 120.2(13) . . C39 N2 C43 119.5(14) . . C39 N2 C33 122.6(12) . . C43 N2 C33 117.8(13) . . C7 O1 Zn1 145.6(11) . . C7 O2 Zn2 118.8(11) . . C8 O3 Zn2 80.6(9) . 1_545 C8 O4 Zn2 100.8(10) . 1_545 C23 O9 Zn3 107.7(10) . . C23 O9 Zn1 132.2(10) . . Zn3 O9 Zn1 104.3(3) . . C24 O11 Zn1 139.1(11) . . C24 O12 Zn3 123.2(8) . . C31 O13 Zn2 106.3(9) . . C31 O13 Zn1 131.3(9) . . Zn2 O13 Zn1 105.5(3) . . C32 O15 Zn1 135.6(11) . . C32 O16 Zn2 125.8(7) . . H17A O17 H17B 111.5 . . C6 C1 C2 119.4(13) . . C6 C1 C7 119.5(12) . . C2 C1 C7 120.9(13) . . C3 C2 C1 120.4(14) . . C3 C2 H2 119.8 . . C1 C2 H2 119.8 . . C2 C3 C4 120.8(13) . . C2 C3 H3 119.6 . . C4 C3 H3 119.6 . . C3 C4 C5 118.9(15) . . C3 C4 H4 120.6 . . C5 C4 H4 120.6 . . C6 C5 C4 119.9(14) . . C6 C5 C8 119.6(13) . . C4 C5 C8 120.6(14) . . C1 C6 C5 120.6(12) . . C1 C6 H6 119.7 . . C5 C6 H6 119.7 . . O1 C7 O2 127.1(16) . . O1 C7 C1 116.4(13) . . O2 C7 C1 116.6(14) . . O3 C8 O4 122.0(16) . . O3 C8 C5 120.0(14) . . O4 C8 C5 118.0(14) . . O3 C8 Zn2 71.4(9) . 1_545 O4 C8 Zn2 50.7(8) . 1_545 C5 C8 Zn2 168.2(11) . 1_545 C22 C17 C18 119.3(12) . . C22 C17 C23 121.9(13) . . C18 C17 C23 118.8(11) . . C19 C18 C17 118.9(12) . . C19 C18 H18 120.6 . . C17 C18 H18 120.6 . . C20 C19 C18 120.4(15) . . C20 C19 H19 119.8 . . C18 C19 H19 119.8 . . C21 C20 C19 121.6(13) . . C21 C20 H20 119.2 . . C19 C20 H20 119.2 . . C20 C21 C22 117.9(11) . . C20 C21 C24 121.8(12) . 1_655 C22 C21 C24 120.2(14) . 1_655 C17 C22 C21 122.0(14) . . C17 C22 H22 119.0 . . C21 C22 H22 119.0 . . O10 C23 O9 122.0(12) . . O10 C23 C17 119.4(11) . . O9 C23 C17 118.5(14) . . O12 C24 O11 126.9(13) . . O12 C24 C21 119.0(12) . 1_455 O11 C24 C21 114.1(15) . 1_455 C30 C25 C26 117.9(14) 1_455 . C30 C25 H25 121.1 1_455 . C26 C25 H25 121.1 . . C27 C26 C25 121.4(11) . . C27 C26 C31 119.0(11) . . C25 C26 C31 119.7(13) . . C26 C27 C28 121.2(12) . . C26 C27 H27 119.4 . . C28 C27 H27 119.4 . . C29 C28 C27 118.1(14) 1_455 . C29 C28 H28 121.0 1_455 . C27 C28 H28 121.0 . . C28 C29 C30 121.1(11) 1_655 . C28 C29 H29 119.4 1_655 . C30 C29 H29 119.4 . . C25 C30 C29 120.2(12) 1_655 . C25 C30 C32 119.3(13) 1_655 . C29 C30 C32 120.5(11) . . O14 C31 O13 121.8(11) . . O14 C31 C26 119.1(11) . . O13 C31 C26 119.0(13) . . O16 C32 O15 127.9(12) . . O16 C32 C30 118.4(11) . . O15 C32 C30 113.7(14) . . C34 C33 C38 123.7(19) . . C34 C33 N2 119.6(16) . . C38 C33 N2 116.6(17) . . C33 C34 C35 119(2) . . C33 C34 H34 120.5 . . C35 C34 H34 120.5 . . C36 C35 C34 120(2) . . C36 C35 H35 120.1 . . C34 C35 H35 120.1 . . C37 C36 C35 119(2) . . C37 C36 H36 120.3 . . C35 C36 H36 120.3 . . C36 C37 C38 121(2) . . C36 C37 H37 119.4 . . C38 C37 H37 119.4 . . C33 C38 C37 117(2) . . C33 C38 H38 121.6 . . C37 C38 H38 121.6 . . N2 C39 C40 122.5(12) . . N2 C39 H39 118.7 . . C40 C39 H39 118.7 . . C39 C40 C41 119.7(14) . . C39 C40 H40 120.1 . . C41 C40 H40 120.1 . . C42 C41 C40 118.3(15) . . C42 C41 C44 120.8(12) . . C40 C41 C44 120.7(13) . . C41 C42 C43 119.6(14) . . C41 C42 H42 120.2 . . C43 C42 H42 120.2 . . N2 C43 C42 119.7(14) . . N2 C43 H43 120.1 . . C42 C43 H43 120.1 . . C45 C44 C48 118.6(15) . . C45 C44 C41 122.4(13) . . C48 C44 C41 118.8(13) . . C44 C45 C46 122.4(13) . . C44 C45 H45 118.8 . . C46 C45 H45 118.8 . . N1 C46 C45 118.0(14) . . N1 C46 H46 121.0 . . C45 C46 H46 121.0 . . N1 C47 C48 122.8(14) . . N1 C47 H47 118.6 . . C48 C47 H47 118.6 . . C47 C48 C44 117.5(15) . . C47 C48 H48 121.3 . . C44 C48 H48 121.3 . . C54 C49 C50 121.5(19) . . C54 C49 N1 118.6(17) . . C50 C49 N1 119.6(16) . . C51 C50 C49 119(2) . . C51 C50 H50 120.6 . . C49 C50 H50 120.6 . . C52 C51 C50 121(2) . . C52 C51 H51 119.5 . . C50 C51 H51 119.5 . . C53 C52 C51 120(2) . . C53 C52 H52 120.1 . . C51 C52 H52 120.1 . . C52 C53 C54 120(2) . . C52 C53 H53 119.8 . . C54 C53 H53 119.8 . . C49 C54 C53 118.5(18) . . C49 C54 H54 120.7 . . C53 C54 H54 120.7 . . O6 Zn3 O9 107.6(4) 1_565 . O6 Zn3 O12 101.8(4) 1_565 . O9 Zn3 O12 108.4(4) . . O6 Zn3 O7 102.5(5) 1_565 . O9 Zn3 O7 129.4(4) . . O12 Zn3 O7 104.0(4) . . O6 Zn3 C15 130.4(5) 1_565 . O9 Zn3 C15 108.5(4) . . O12 Zn3 C15 97.8(4) . . O7 Zn3 C15 28.2(5) . . C15 O7 Zn3 102.5(9) . . O8 C15 O7 122.3(13) . . O8 C15 C13 119.8(14) . . O7 C15 C13 117.9(14) . . O8 C15 Zn3 73.2(8) . . O7 C15 Zn3 49.4(7) . . C13 C15 Zn3 166.5(12) . . C14 C13 C12 118.4(14) . . C14 C13 C15 120.8(14) . . C12 C13 C15 120.8(14) . . C11 C12 C13 119.9(16) . . C11 C12 H12 120.0 . . C13 C12 H12 120.0 . . C9 C14 C13 123.1(13) . . C9 C14 H14 118.5 . . C13 C14 H14 118.5 . . C10 C11 C12 119.4(17) . . C10 C11 H11 120.3 . . C12 C11 H11 120.3 . . C11 C10 C9 124.4(17) . . C11 C10 H10 117.8 . . C9 C10 H10 117.8 . . C14 C9 C10 114.7(14) . . C14 C9 C16 120.6(13) . . C10 C9 C16 124.6(15) . . O5 C16 O6 125.4(17) . . O5 C16 C9 119.2(14) . . O6 C16 C9 115.4(15) . . C16 O5 Zn1 149.8(11) . 1_545 C16 O6 Zn3 114.5(11) . 1_545 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Zn1 O15 1.997(9) . Zn1 O11 1.997(9) . Zn1 O1 2.087(11) . Zn1 O5 2.166(11) 1_565 Zn1 O13 2.188(9) . Zn1 O9 2.262(10) . Zn2 O2 1.972(11) . Zn2 O16 1.993(9) . Zn2 O13 2.009(8) . Zn2 O4 2.029(11) 1_565 Zn2 O3 2.475(11) 1_565 Zn2 C8 2.576(17) 1_565 N1 C46 1.333(17) . N1 C47 1.34(2) . N1 C49 1.42(2) . N2 C39 1.34(2) . N2 C43 1.364(14) . N2 C33 1.43(2) . O1 C7 1.239(18) . O2 C7 1.248(17) . O3 C8 1.228(18) . O3 Zn2 2.475(11) 1_545 O4 C8 1.253(18) . O4 Zn2 2.029(11) 1_545 O9 C23 1.270(15) . O9 Zn3 1.990(9) . O10 C23 1.236(18) . O11 C24 1.262(16) . O12 C24 1.228(18) . O12 Zn3 1.988(9) . O13 C31 1.257(15) . O14 C31 1.227(16) . O15 C32 1.273(15) . O16 C32 1.239(17) . O17 H17A 0.8393 . O17 H17B 0.8421 . C1 C6 1.355(19) . C1 C2 1.387(17) . C1 C7 1.51(2) . C2 C3 1.36(2) . C2 H2 0.9300 . C3 C4 1.37(2) . C3 H3 0.9300 . C4 C5 1.387(19) . C4 H4 0.9300 . C5 C6 1.386(19) . C5 C8 1.51(2) . C6 H6 0.9300 . C8 Zn2 2.576(17) 1_545 C17 C22 1.359(17) . C17 C18 1.392(19) . C17 C23 1.500(16) . C18 C19 1.383(17) . C18 H18 0.9300 . C19 C20 1.366(18) . C19 H19 0.9300 . C20 C21 1.36(2) . C20 H20 0.9300 . C21 C22 1.392(17) . C21 C24 1.494(18) 1_655 C22 H22 0.9300 . C24 C21 1.494(18) 1_455 C25 C30 1.393(16) 1_455 C25 C26 1.398(18) . C25 H25 0.9300 . C26 C27 1.362(19) . C26 C31 1.499(15) . C27 C28 1.399(16) . C27 H27 0.9300 . C28 C29 1.375(18) 1_455 C28 H28 0.9300 . C29 C28 1.375(18) 1_655 C29 C30 1.401(19) . C29 H29 0.9300 . C30 C25 1.393(16) 1_655 C30 C32 1.498(18) . C33 C34 1.34(2) . C33 C38 1.38(2) . C34 C35 1.41(3) . C34 H34 0.9300 . C35 C36 1.37(3) . C35 H35 0.9300 . C36 C37 1.39(3) . C36 H36 0.9300 . C37 C38 1.40(3) . C37 H37 0.9300 . C38 H38 0.9300 . C39 C40 1.34(2) . C39 H39 0.9300 . C40 C41 1.396(15) . C40 H40 0.9300 . C41 C42 1.37(2) . C41 C44 1.50(2) . C42 C43 1.39(2) . C42 H42 0.9300 . C43 H43 0.9300 . C44 C45 1.33(2) . C44 C48 1.402(16) . C45 C46 1.41(2) . C45 H45 0.9300 . C46 H46 0.9300 . C47 C48 1.38(2) . C47 H47 0.9300 . C48 H48 0.9300 . C49 C54 1.36(3) . C49 C50 1.38(2) . C50 C51 1.37(3) . C50 H50 0.9300 . C51 C52 1.38(3) . C51 H51 0.9300 . C52 C53 1.34(3) . C52 H52 0.9300 . C53 C54 1.42(3) . C53 H53 0.9300 . C54 H54 0.9300 . Zn3 O6 1.982(12) 1_565 Zn3 O7 2.005(11) . Zn3 C15 2.579(14) . O7 C15 1.246(18) . C15 O8 1.213(18) . C15 C13 1.514(18) . C13 C14 1.39(2) . C13 C12 1.40(2) . C12 C11 1.37(2) . C12 H12 0.9300 . C14 C9 1.39(2) . C14 H14 0.9300 . C11 C10 1.36(2) . C11 H11 0.9300 . C10 C9 1.392(19) . C10 H10 0.9300 . C9 C16 1.43(2) . C16 O5 1.207(19) . C16 O6 1.304(18) . O5 Zn1 2.166(11) 1_545 O6 Zn3 1.982(12) 1_545 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_4 C6 C1 C2 C3 1(2) . . C7 C1 C2 C3 176.2(13) . . C1 C2 C3 C4 1(2) . . C2 C3 C4 C5 0(2) . . C3 C4 C5 C6 -2(2) . . C3 C4 C5 C8 177.2(14) . . C2 C1 C6 C5 -2.2(17) . . C7 C1 C6 C5 -178.0(11) . . C4 C5 C6 C1 2.9(18) . . C8 C5 C6 C1 -176.1(13) . . Zn1 O1 C7 O2 -9(3) . . Zn1 O1 C7 C1 170.1(10) . . Zn2 O2 C7 O1 8.3(19) . . Zn2 O2 C7 C1 -171.2(8) . . C6 C1 C7 O1 6.8(17) . . C2 C1 C7 O1 -168.9(12) . . C6 C1 C7 O2 -173.6(12) . . C2 C1 C7 O2 10.7(18) . . Zn2 O3 C8 O4 2.6(16) 1_545 . Zn2 O3 C8 C5 -176.5(15) 1_545 . Zn2 O4 C8 O3 -3.2(19) 1_545 . Zn2 O4 C8 C5 175.9(12) 1_545 . C6 C5 C8 O3 7(2) . . C4 C5 C8 O3 -172.2(14) . . C6 C5 C8 O4 -172.4(13) . . C4 C5 C8 O4 9(2) . . C6 C5 C8 Zn2 -157(5) . 1_545 C4 C5 C8 Zn2 24(7) . 1_545 C22 C17 C18 C19 -1(2) . . C23 C17 C18 C19 178.1(14) . . C17 C18 C19 C20 0(2) . . C18 C19 C20 C21 2(2) . . C19 C20 C21 C22 -2(2) . . C19 C20 C21 C24 179.3(14) . 1_655 C18 C17 C22 C21 1(2) . . C23 C17 C22 C21 -178.7(13) . . C20 C21 C22 C17 1(2) . . C24 C21 C22 C17 179.5(14) 1_655 . Zn3 O9 C23 O10 1(2) . . Zn1 O9 C23 O10 130.7(15) . . Zn3 O9 C23 C17 -177.4(11) . . Zn1 O9 C23 C17 -48(2) . . C22 C17 C23 O10 -22(2) . . C18 C17 C23 O10 159.0(16) . . C22 C17 C23 O9 156.7(15) . . C18 C17 C23 O9 -23(2) . . Zn3 O12 C24 O11 -13(2) . . Zn3 O12 C24 C21 166.0(9) . 1_455 Zn1 O11 C24 O12 -18(2) . . Zn1 O11 C24 C21 163.1(11) . 1_455 C30 C25 C26 C27 -4(2) 1_455 . C30 C25 C26 C31 176.3(13) 1_455 . C25 C26 C27 C28 2(3) . . C31 C26 C27 C28 -177.8(14) . . C26 C27 C28 C29 1(2) . 1_455 C28 C29 C30 C25 2(2) 1_655 1_655 C28 C29 C30 C32 -178.5(14) 1_655 . Zn2 O13 C31 O14 3.8(19) . . Zn1 O13 C31 O14 -125.0(14) . . Zn2 O13 C31 C26 -176.1(11) . . Zn1 O13 C31 C26 55(2) . . C27 C26 C31 O14 -162.1(17) . . C25 C26 C31 O14 18(2) . . C27 C26 C31 O13 18(2) . . C25 C26 C31 O13 -162.3(15) . . Zn2 O16 C32 O15 6(2) . . Zn2 O16 C32 C30 -172.9(9) . . Zn1 O15 C32 O16 17(2) . . Zn1 O15 C32 C30 -164.5(10) . . C25 C30 C32 O16 -27(2) 1_655 . C29 C30 C32 O16 153.6(14) . . C25 C30 C32 O15 154.5(13) 1_655 . C29 C30 C32 O15 -25.3(19) . . C39 N2 C33 C34 140.2(18) . . C43 N2 C33 C34 -44(2) . . C39 N2 C33 C38 -42(2) . . C43 N2 C33 C38 133.9(17) . . C38 C33 C34 C35 -2(3) . . N2 C33 C34 C35 175.3(17) . . C33 C34 C35 C36 1(3) . . C34 C35 C36 C37 0(3) . . C35 C36 C37 C38 -1(3) . . C34 C33 C38 C37 2(3) . . N2 C33 C38 C37 -176.0(15) . . C36 C37 C38 C33 0(3) . . C43 N2 C39 C40 -2(3) . . C33 N2 C39 C40 173.5(16) . . N2 C39 C40 C41 -1(3) . . C39 C40 C41 C42 7(3) . . C39 C40 C41 C44 -178.0(16) . . C40 C41 C42 C43 -10(3) . . C44 C41 C42 C43 175.1(17) . . C39 N2 C43 C42 -1(3) . . C33 N2 C43 C42 -176.7(17) . . C41 C42 C43 N2 7(3) . . C42 C41 C44 C45 -162.6(17) . . C40 C41 C44 C45 22(3) . . C42 C41 C44 C48 12(3) . . C40 C41 C44 C48 -162.7(16) . . C48 C44 C45 C46 0(2) . . C41 C44 C45 C46 174.9(16) . . C47 N1 C46 C45 -2(3) . . C49 N1 C46 C45 -179.0(16) . . C44 C45 C46 N1 1(3) . . C46 N1 C47 C48 2(3) . . C49 N1 C47 C48 179.0(17) . . N1 C47 C48 C44 -1(3) . . C45 C44 C48 C47 0(2) . . C41 C44 C48 C47 -175.1(16) . . C46 N1 C49 C54 -58(2) . . C47 N1 C49 C54 125(2) . . C46 N1 C49 C50 128.2(19) . . C47 N1 C49 C50 -49(3) . . C54 C49 C50 C51 1(3) . . N1 C49 C50 C51 174(2) . . C49 C50 C51 C52 0(4) . . C50 C51 C52 C53 -2(5) . . C51 C52 C53 C54 2(5) . . C50 C49 C54 C53 0(3) . . N1 C49 C54 C53 -173(2) . . C52 C53 C54 C49 -2(4) . . Zn3 O7 C15 O8 -6.4(15) . . Zn3 O7 C15 C13 174.5(9) . . O8 C15 C13 C14 6(2) . . O7 C15 C13 C14 -175.2(12) . . Zn3 C15 C13 C14 -157(3) . . O8 C15 C13 C12 -176.5(14) . . O7 C15 C13 C12 3(2) . . Zn3 C15 C13 C12 21(5) . . C14 C13 C12 C11 -1(3) . . C15 C13 C12 C11 -179.2(16) . . C12 C13 C14 C9 3(2) . . C15 C13 C14 C9 -179.6(12) . . C13 C12 C11 C10 0(3) . . C12 C11 C10 C9 0(3) . . C13 C14 C9 C10 -2.2(19) . . C13 C14 C9 C16 176.1(13) . . C11 C10 C9 C14 1(2) . . C11 C10 C9 C16 -177.6(16) . . C14 C9 C16 O5 0.4(18) . . C10 C9 C16 O5 178.4(13) . . C14 C9 C16 O6 -179.3(12) . . C10 C9 C16 O6 -1.3(19) . . O6 C16 O5 Zn1 -13(3) . 1_545 C9 C16 O5 Zn1 167.3(13) . 1_545 O5 C16 O6 Zn3 -7.3(18) . 1_545 C9 C16 O6 Zn3 172.4(8) . 1_545