#------------------------------------------------------------------------------
#$Date: 2021-07-06 11:17:42 +0300 (Tue, 06 Jul 2021) $
#$Revision: 267290 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/39/1563977.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_1563977
loop_
_publ_author_name
'Han, Xue'
'Lu, Bing-Bing'
'Yang, Jin'
'Wu, Hua'
'Liu, Ying-Ying'
'Ma, Jian-Fang'
_publ_section_title
;
 Four coordination complexes based on two novel carboxylate-functionalized
 resorcin[4]arenes: Structures, fluorescence and sensing of nitrobenzene
 and dichromate anions
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              579
_journal_page_last               587
_journal_paper_doi               10.1016/j.ica.2018.04.049
_journal_volume                  482
_journal_year                    2018
_chemical_formula_moiety         'C77 H73 Cl N2 O20 Zn2'
_chemical_formula_sum            'C77 H73 Cl N2 O20 Zn2'
_chemical_formula_weight         1512.56
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.767(3)
_cell_angle_beta                 109.118(3)
_cell_angle_gamma                107.516(4)
_cell_formula_units_Z            2
_cell_length_a                   13.8560(6)
_cell_length_b                   15.3260(6)
_cell_length_c                   19.8860(7)
_cell_measurement_reflns_used    8822
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2205
_cell_measurement_theta_min      2.9753
_cell_volume                     3726.9(3)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.834
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28077
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.28
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_T_max  0.9085
_exptl_absorpt_correction_T_min  0.8955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006) 
;
_exptl_crystal_colour            clourless
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.138
_refine_diff_density_min         -1.537
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.205
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     878
_refine_ls_number_reflns         16966
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.206
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.0916
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1700P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2738
_refine_ls_wR_factor_ref         0.3020
_reflns_number_gt                11391
_reflns_number_total             16966
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ICA-2018-482-526.cif
_cod_data_source_block           compound-4
_cod_database_code               1563977
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.08583(4) 0.56406(4) -0.03030(2) 0.03922(18) Uani 1 1 d . . .
Zn2 Zn 0.55050(5) 0.51534(5) -0.08852(3) 0.0569(2) Uani 1 1 d . . .
C1 C 0.6039(6) 0.8461(6) -0.4147(5) 0.097(3) Uani 1 1 d . . .
H1 H 0.5791 0.8455 -0.3765 0.116 Uiso 1 1 calc R . .
C2 C 0.6040(8) 0.9148(6) -0.4529(7) 0.115(3) Uani 1 1 d . . .
H2 H 0.5838 0.9638 -0.4389 0.137 Uiso 1 1 calc R . .
C3 C 0.6320(9) 0.9134(6) -0.5092(7) 0.113(3) Uani 1 1 d . . .
H3 H 0.6253 0.9584 -0.5372 0.136 Uiso 1 1 calc R . .
C4 C 0.6724(6) 0.8448(4) -0.5284(4) 0.0794(19) Uani 1 1 d . . .
H4 H 0.6962 0.8473 -0.5671 0.095 Uiso 1 1 calc R . .
C5 C 0.6422(5) 0.7745(5) -0.4333(3) 0.0662(15) Uani 1 1 d . . .
H5 H 0.6436 0.7276 -0.4065 0.079 Uiso 1 1 calc R . .
C6 C 0.6766(4) 0.7744(3) -0.4902(3) 0.0508(12) Uani 1 1 d . . .
C7 C 0.7062(3) 0.6947(3) -0.5177(2) 0.0391(9) Uani 1 1 d . . .
H7 H 0.7557 0.7206 -0.5425 0.047 Uiso 1 1 calc R . .
C8 C 0.7681(3) 0.6553(3) -0.4561(2) 0.0351(9) Uani 1 1 d . . .
C9 C 0.7147(3) 0.5799(3) -0.43280(19) 0.0340(8) Uani 1 1 d . . .
H9 H 0.6396 0.5518 -0.4563 0.041 Uiso 1 1 calc R . .
C10 C 0.7679(3) 0.5432(3) -0.37531(19) 0.0321(8) Uani 1 1 d . . .
C11 C 0.8799(3) 0.5871(3) -0.3407(2) 0.0364(9) Uani 1 1 d . . .
C12 C 0.9377(3) 0.6626(3) -0.3635(2) 0.0412(10) Uani 1 1 d . . .
H12 H 1.0130 0.6898 -0.3407 0.049 Uiso 1 1 calc R . .
C13 C 0.8812(3) 0.6967(3) -0.4210(2) 0.0366(9) Uani 1 1 d . . .
C14 C 1.0465(4) 0.8148(4) -0.4122(3) 0.0605(14) Uani 1 1 d . . .
H14A H 1.0823 0.7713 -0.4192 0.073 Uiso 1 1 calc R . .
H14B H 1.0675 0.8361 -0.3605 0.073 Uiso 1 1 calc R . .
C15 C 1.0769(4) 0.8933(5) -0.4462(3) 0.0735(18) Uani 1 1 d . . .
C16 C 1.1022(7) 0.9596(7) -0.4710(5) 0.114(3) Uani 1 1 d . . .
H16 H 1.1222 1.0120 -0.4907 0.137 Uiso 1 1 calc R . .
C17 C 1.0361(3) 0.5927(3) -0.2365(2) 0.0428(10) Uani 1 1 d . . .
H17A H 1.0573 0.6594 -0.2351 0.051 Uiso 1 1 calc R . .
H17B H 1.0850 0.5697 -0.2520 0.051 Uiso 1 1 calc R . .
C18 C 1.0426(4) 0.5732(3) -0.1613(2) 0.0438(10) Uani 1 1 d . . .
C19 C 0.7076(3) 0.4605(3) -0.3514(2) 0.0349(9) Uani 1 1 d . . .
H19 H 0.7456 0.4694 -0.2988 0.042 Uiso 1 1 calc R . .
C20 C 0.7121(3) 0.3695(3) -0.3865(2) 0.0447(10) Uani 1 1 d . . .
C21 C 0.6876(7) 0.2920(5) -0.3554(4) 0.089(2) Uani 1 1 d . . .
H21 H 0.6693 0.2947 -0.3145 0.107 Uiso 1 1 calc R . .
C22 C 0.6917(9) 0.2055(6) -0.3903(7) 0.124(4) Uani 1 1 d . . .
H22 H 0.6733 0.1523 -0.3711 0.148 Uiso 1 1 calc R . .
C23 C 0.7196(9) 0.1990(8) -0.4464(7) 0.121(4) Uani 1 1 d . . .
H23 H 0.7267 0.1444 -0.4647 0.146 Uiso 1 1 calc R . .
C24 C 0.7381(7) 0.2753(7) -0.4772(5) 0.108(3) Uani 1 1 d . . .
H24 H 0.7531 0.2711 -0.5193 0.129 Uiso 1 1 calc R . .
C25 C 0.7351(5) 0.3601(5) -0.4474(3) 0.0716(16) Uani 1 1 d . . .
H25 H 0.7491 0.4109 -0.4697 0.086 Uiso 1 1 calc R . .
C26 C 0.5908(3) 0.4556(3) -0.36380(19) 0.0331(8) Uani 1 1 d . . .
C27 C 0.4996(3) 0.3870(3) -0.4147(2) 0.0329(8) Uani 1 1 d . . .
H27 H 0.5098 0.3417 -0.4430 0.039 Uiso 1 1 calc R . .
C28 C 0.3932(3) 0.3821(3) -0.4258(2) 0.0350(9) Uani 1 1 d . . .
C29 C 0.3811(3) 0.4512(4) -0.3838(2) 0.0423(10) Uani 1 1 d . . .
C30 C 0.4701(4) 0.5217(4) -0.3315(3) 0.0499(11) Uani 1 1 d . . .
H30 H 0.4601 0.5671 -0.3032 0.060 Uiso 1 1 calc R . .
C31 C 0.5739(3) 0.5225(3) -0.3226(2) 0.0403(9) Uani 1 1 d . . .
C32 C 0.6564(4) 0.6622(4) -0.2291(3) 0.0516(11) Uani 1 1 d . . .
H32A H 0.6057 0.6873 -0.2603 0.062 Uiso 1 1 calc R . .
H32B H 0.7262 0.7125 -0.2063 0.062 Uiso 1 1 calc R . .
C33 C 0.6160(5) 0.6288(4) -0.1715(3) 0.0619(14) Uani 1 1 d . . .
C34 C 0.2595(6) 0.5190(7) -0.3588(5) 0.110(3) Uani 1 1 d . . .
H34A H 0.3011 0.5779 -0.3667 0.132 Uiso 1 1 calc R . .
H34B H 0.2838 0.5203 -0.3070 0.132 Uiso 1 1 calc R . .
C35 C 0.1450(7) 0.5050(11) -0.3878(8) 0.204(8) Uani 1 1 d . . .
C36' C 0.0448(19) 0.4681(17) -0.3925(12) 0.126(6) Uiso 0.50 1 d P . .
C36 C 0.063(2) 0.5295(19) -0.4324(13) 0.137(7) Uiso 0.50 1 d P . .
C37 C 0.6154(6) 1.1972(5) 0.3118(3) 0.0760(19) Uani 1 1 d . . .
H37 H 0.5954 1.2319 0.3420 0.091 Uiso 1 1 calc R . .
C38 C 0.6150(6) 1.2193(5) 0.2478(4) 0.085(2) Uani 1 1 d . . .
H38 H 0.5901 1.2668 0.2320 0.102 Uiso 1 1 calc R . .
C39 C 0.6526(6) 1.1701(4) 0.2047(3) 0.0682(16) Uani 1 1 d . . .
H39 H 0.6554 1.1877 0.1616 0.082 Uiso 1 1 calc R . .
C40 C 0.6848(3) 1.0973(3) 0.2253(2) 0.0377(9) Uani 1 1 d . . .
C41 C 0.6806(5) 1.0738(4) 0.2898(3) 0.0600(14) Uani 1 1 d . . .
H41 H 0.7015 1.0244 0.3054 0.072 Uiso 1 1 calc R . .
C42 C 0.6447(6) 1.1249(6) 0.3318(3) 0.080(2) Uani 1 1 d . . .
H42 H 0.6410 1.1080 0.3750 0.096 Uiso 1 1 calc R . .
C43 C 0.7185(3) 1.0391(3) 0.1774(2) 0.0338(8) Uani 1 1 d . . .
H43 H 0.7725 1.0172 0.2098 0.041 Uiso 1 1 calc R . .
C44 C 0.6242(3) 0.9529(3) 0.1282(2) 0.0327(8) Uani 1 1 d . . .
C45 C 0.5158(3) 0.9363(3) 0.1175(2) 0.0309(8) Uani 1 1 d . . .
H45 H 0.4995 0.9781 0.1448 0.037 Uiso 1 1 calc R . .
C46 C 0.4298(3) 0.8607(3) 0.0681(2) 0.0299(8) Uani 1 1 d . . .
C47 C 0.4564(3) 0.7988(3) 0.0283(2) 0.0334(8) Uani 1 1 d . . .
C48 C 0.5635(3) 0.8095(3) 0.0396(2) 0.0370(9) Uani 1 1 d . . .
H48 H 0.5799 0.7655 0.0146 0.044 Uiso 1 1 calc R . .
C49 C 0.6465(3) 0.8865(3) 0.0886(2) 0.0350(8) Uani 1 1 d . . .
C50 C 0.3880(4) 0.6641(3) -0.0672(2) 0.0411(9) Uani 1 1 d . . .
H50A H 0.4508 0.6976 -0.0780 0.049 Uiso 1 1 calc R . .
H50B H 0.3255 0.6402 -0.1125 0.049 Uiso 1 1 calc R . .
C51 C 0.4080(4) 0.5831(3) -0.0337(3) 0.0464(11) Uani 1 1 d . . .
C52 C 0.7851(4) 0.8572(4) 0.0545(4) 0.0721(18) Uani 1 1 d . . .
H52A H 0.7410 0.8565 0.0051 0.087 Uiso 1 1 calc R . .
H52B H 0.7720 0.7930 0.0607 0.087 Uiso 1 1 calc R . .
C53 C 0.8987(5) 0.9030(5) 0.0677(5) 0.097(3) Uani 1 1 d . . .
C54 C 0.9894(8) 0.9389(9) 0.0766(10) 0.234(10) Uani 1 1 d . . .
H54 H 1.0624 0.9679 0.0839 0.281 Uiso 1 1 calc R . .
C55 C 0.3102(3) 0.8429(3) 0.0565(2) 0.0313(8) Uani 1 1 d . . .
H55 H 0.2809 0.7809 0.0666 0.038 Uiso 1 1 calc R . .
C56 C 0.2963(3) 0.9134(4) 0.1090(2) 0.0435(11) Uani 1 1 d . . .
C57 C 0.2813(6) 0.8918(6) 0.1707(3) 0.083(2) Uani 1 1 d . . .
H57 H 0.2791 0.8337 0.1820 0.100 Uiso 1 1 calc R . .
C58 C 0.3043(5) 1.0035(4) 0.0964(3) 0.0635(14) Uani 1 1 d . . .
H58 H 0.3136 1.0199 0.0544 0.076 Uiso 1 1 calc R . .
C59 C 0.2984(6) 1.0687(5) 0.1468(4) 0.081(2) Uani 1 1 d . . .
H59 H 0.3059 1.1285 0.1378 0.097 Uiso 1 1 calc R . .
C60 C 0.2828(7) 1.0496(7) 0.2062(4) 0.094(3) Uani 1 1 d . . .
H60 H 0.2812 1.0949 0.2395 0.113 Uiso 1 1 calc R . .
C61 C 0.2688(8) 0.9597(8) 0.2177(4) 0.117(3) Uani 1 1 d . . .
H61 H 0.2508 0.9430 0.2571 0.140 Uiso 1 1 calc R . .
C62 C 0.2415(3) 0.8415(3) -0.0211(2) 0.0291(8) Uani 1 1 d . . .
C63 C 0.1309(3) 0.7892(3) -0.0519(2) 0.0332(8) Uani 1 1 d . . .
C64 C 0.0669(3) 0.7967(3) -0.1205(2) 0.0397(9) Uani 1 1 d . . .
H64 H -0.0077 0.7635 -0.1397 0.048 Uiso 1 1 calc R . .
C65 C 0.1154(3) 0.8541(3) -0.1601(2) 0.0349(8) Uani 1 1 d . . .
C66 C 0.2263(3) 0.9022(3) -0.1330(2) 0.0308(8) Uani 1 1 d . . .
C67 C 0.2869(3) 0.8961(3) -0.0630(2) 0.0316(8) Uani 1 1 d . . .
H67 H 0.3612 0.9303 -0.0435 0.038 Uiso 1 1 calc R . .
C68 C -0.0162(5) 0.7205(4) -0.0111(4) 0.0638(15) Uani 1 1 d . . .
H68A H -0.0664 0.7189 -0.0590 0.077 Uiso 1 1 calc R . .
H68B H -0.0069 0.7759 0.0213 0.077 Uiso 1 1 calc R . .
C69 C -0.0631(4) 0.6355(3) 0.0157(2) 0.0440(10) Uani 1 1 d . . .
C70 C -0.0500(5) 0.8644(6) -0.2402(3) 0.0758(18) Uani 1 1 d . . .
H70A H -0.0523 0.8913 -0.1951 0.091 Uiso 1 1 calc R . .
H70B H -0.1030 0.8014 -0.2567 0.091 Uiso 1 1 calc R . .
C71 C -0.0778(6) 0.9194(6) -0.2939(3) 0.081(2) Uani 1 1 d . . .
C72 C -0.1046(10) 0.9550(9) -0.3385(5) 0.134(4) Uani 1 1 d . . .
H72 H -0.1272 0.9851 -0.3762 0.161 Uiso 1 1 calc R . .
N1 N 0.4276(18) 0.2664(19) -0.2475(14) 0.308(9) Uani 1 1 d DU . .
C73 C 0.4783(15) 0.3577(13) -0.2083(11) 0.308(15) Uani 1 1 d D . .
H73 H 0.5473 0.3891 -0.2081 0.369 Uiso 1 1 calc R . .
C74 C 0.5020(15) 0.2132(13) -0.2549(11) 0.411(15) Uani 1 1 d RDU . .
H74A H 0.4585 0.1512 -0.2826 0.616 Uiso 1 1 calc R . .
H74B H 0.5469 0.2099 -0.2074 0.616 Uiso 1 1 calc R . .
H74C H 0.5474 0.2452 -0.2791 0.616 Uiso 1 1 calc R . .
C75 C 0.3039(19) 0.234(3) -0.284(3) 0.57(2) Uani 1 1 d DU . .
H75A H 0.2763 0.1704 -0.3094 0.859 Uiso 1 1 calc R . .
H75B H 0.2847 0.2728 -0.3183 0.859 Uiso 1 1 calc R . .
H75C H 0.2727 0.2392 -0.2481 0.859 Uiso 1 1 calc R . .
O1 O 0.9301(2) 0.7706(2) -0.44624(17) 0.0488(8) Uani 1 1 d . . .
O2 O 0.9277(2) 0.5470(2) -0.28542(16) 0.0486(8) Uani 1 1 d . . .
O1W O 0.6608(12) 0.6162(11) 0.0019(8) 0.057(4) Uani 0.40 1 d PU . .
O1W' O 0.6507(8) 0.6294(8) 0.0013(5) 0.012(2) Uiso 0.30 1 d P . .
O'1W O 0.6413(4) 0.5682(4) -0.0276(3) 0.0017(10) Uiso 0.30 1 d P . .
O3 O 0.9649(3) 0.5564(3) -0.1425(2) 0.0673(11) Uani 1 1 d . . .
O4 O 1.1335(3) 0.5806(3) -0.11680(18) 0.0620(10) Uani 1 1 d . . .
O5 O 0.2748(3) 0.4441(3) -0.3952(2) 0.0655(11) Uani 1 1 d . . .
O6 O 0.6686(3) 0.5911(3) -0.27253(17) 0.0523(8) Uani 1 1 d . . .
O7 O 0.6358(4) 0.5596(3) -0.1474(2) 0.0704(11) Uani 1 1 d . . .
O8 O 0.5603(7) 0.6664(6) -0.1531(4) 0.140(3) Uani 1 1 d . . .
O9 O 0.3690(2) 0.7265(2) -0.02097(16) 0.0397(7) Uani 1 1 d . . .
O10 O 0.7564(2) 0.9050(2) 0.10356(19) 0.0505(8) Uani 1 1 d . . .
O11 O 0.4004(3) 0.5761(2) 0.02789(19) 0.0545(9) Uani 1 1 d . . .
O12 O 0.4217(3) 0.5228(3) -0.0710(2) 0.0600(9) Uani 1 1 d . . .
O13 O 0.0869(2) 0.7254(2) -0.01479(16) 0.0401(7) Uani 1 1 d . . .
O14 O 0.0556(2) 0.8614(2) -0.22792(16) 0.0488(8) Uani 1 1 d . . .
O15 O -0.1421(3) 0.6289(3) 0.0310(3) 0.0727(12) Uani 1 1 d . . .
O16 O -0.0195(2) 0.5721(2) 0.01901(16) 0.0404(7) Uani 1 1 d . . .
O17 O 0.4428(5) 0.4021(5) -0.1739(3) 0.110(2) Uani 1 1 d . . .
Cl1 Cl 0.2261(2) 0.6078(2) 0.05157(17) 0.1379(10) Uani 1 1 d . . .
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'
Cl Cl 0.1484 0.1585 '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
Cl1 Zn1 O16 102.35(13) . .
Cl1 Zn1 O4 101.86(14) . 1_455
O16 Zn1 O4 149.27(14) . 1_455
Cl1 Zn1 O16 101.32(13) . 2_565
O16 Zn1 O16 76.38(14) . 2_565
O4 Zn1 O16 116.74(15) 1_455 2_565
Cl1 Zn1 O3 156.94(13) . 1_455
O16 Zn1 O3 93.01(13) . 1_455
O4 Zn1 O3 58.66(14) 1_455 1_455
O16 Zn1 O3 98.93(13) 2_565 1_455
Cl1 Zn1 O13 87.81(12) . .
O16 Zn1 O13 71.24(11) . .
O4 Zn1 O13 91.11(14) 1_455 .
O16 Zn1 O13 147.54(10) 2_565 .
O3 Zn1 O13 80.90(13) 1_455 .
Cl1 Zn1 C18 130.30(14) . 1_455
O16 Zn1 C18 120.98(15) . 1_455
O4 Zn1 C18 29.70(15) 1_455 1_455
O16 Zn1 C18 110.97(13) 2_565 1_455
O3 Zn1 C18 28.98(14) 1_455 1_455
O13 Zn1 C18 84.56(13) . 1_455
O'1W Zn2 O7 87.9(3) . .
O'1W Zn2 O12 107.3(2) . .
O7 Zn2 O12 140.54(18) . .
O'1W Zn2 O11 72.9(3) . 2_665
O7 Zn2 O11 113.81(16) . 2_665
O12 Zn2 O11 105.50(16) . 2_665
O'1W Zn2 O1W 15.3(4) . .
O7 Zn2 O1W 92.4(4) . .
O12 Zn2 O1W 94.7(4) . .
O11 Zn2 O1W 84.3(4) 2_665 .
O'1W Zn2 O17 159.7(3) . .
O7 Zn2 O17 90.3(2) . .
O12 Zn2 O17 86.7(2) . .
O11 Zn2 O17 89.5(2) 2_665 .
O1W Zn2 O17 173.8(4) . .
O'1W Zn2 O1W' 22.6(4) . .
O7 Zn2 O1W' 93.6(3) . .
O12 Zn2 O1W' 89.2(3) . .
O11 Zn2 O1W' 90.5(3) 2_665 .
O1W Zn2 O1W' 7.3(5) . .
O17 Zn2 O1W' 175.8(3) . .
C2 C1 C5 119.5(9) . .
C2 C1 H1 120.3 . .
C5 C1 H1 120.3 . .
C3 C2 C1 120.9(9) . .
C3 C2 H2 119.5 . .
C1 C2 H2 119.5 . .
C2 C3 C4 121.2(9) . .
C2 C3 H3 119.4 . .
C4 C3 H3 119.4 . .
C6 C4 C3 120.2(8) . .
C6 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
C6 C5 C1 120.2(7) . .
C6 C5 H5 119.9 . .
C1 C5 H5 119.9 . .
C5 C6 C4 117.8(6) . .
C5 C6 C7 122.6(5) . .
C4 C6 C7 119.2(5) . .
C6 C7 C28 111.9(4) . 2_664
C6 C7 C8 112.7(4) . .
C28 C7 C8 111.5(3) 2_664 .
C6 C7 H7 106.8 . .
C28 C7 H7 106.8 2_664 .
C8 C7 H7 106.8 . .
C9 C8 C13 118.2(4) . .
C9 C8 C7 121.5(3) . .
C13 C8 C7 120.3(3) . .
C8 C9 C10 123.3(3) . .
C8 C9 H9 118.3 . .
C10 C9 H9 118.3 . .
C11 C10 C9 117.1(3) . .
C11 C10 C19 120.8(3) . .
C9 C10 C19 122.1(3) . .
O2 C11 C10 114.3(3) . .
O2 C11 C12 124.1(3) . .
C10 C11 C12 121.5(4) . .
C11 C12 C13 119.3(4) . .
C11 C12 H12 120.3 . .
C13 C12 H12 120.3 . .
O1 C13 C8 115.9(3) . .
O1 C13 C12 123.6(4) . .
C8 C13 C12 120.5(4) . .
O1 C14 C15 106.8(4) . .
O1 C14 H14A 110.4 . .
C15 C14 H14A 110.4 . .
O1 C14 H14B 110.4 . .
C15 C14 H14B 110.4 . .
H14A C14 H14B 108.6 . .
C16 C15 C14 177.1(9) . .
C15 C16 H16 180.0 . .
O2 C17 C18 108.1(3) . .
O2 C17 H17A 110.1 . .
C18 C17 H17A 110.1 . .
O2 C17 H17B 110.1 . .
C18 C17 H17B 110.1 . .
H17A C17 H17B 108.4 . .
O3 C18 O4 119.7(4) . .
O3 C18 C17 122.8(4) . .
O4 C18 C17 117.4(4) . .
O3 C18 Zn1 65.3(3) . 1_655
O4 C18 Zn1 54.4(2) . 1_655
C17 C18 Zn1 169.7(3) . 1_655
C10 C19 C26 111.9(3) . .
C10 C19 C20 111.3(3) . .
C26 C19 C20 112.4(3) . .
C10 C19 H19 106.9 . .
C26 C19 H19 106.9 . .
C20 C19 H19 106.9 . .
C25 C20 C21 118.5(6) . .
C25 C20 C19 123.5(5) . .
C21 C20 C19 118.0(5) . .
C20 C21 C22 116.9(8) . .
C20 C21 H21 121.5 . .
C22 C21 H21 121.5 . .
C23 C22 C21 123.8(9) . .
C23 C22 H22 118.1 . .
C21 C22 H22 118.1 . .
C22 C23 C24 117.3(9) . .
C22 C23 H23 121.4 . .
C24 C23 H23 121.4 . .
C23 C24 C25 122.1(9) . .
C23 C24 H24 119.0 . .
C25 C24 H24 119.0 . .
C20 C25 C24 121.2(8) . .
C20 C25 H25 119.4 . .
C24 C25 H25 119.4 . .
C27 C26 C31 117.3(4) . .
C27 C26 C19 123.4(4) . .
C31 C26 C19 119.2(4) . .
C26 C27 C28 123.5(4) . .
C26 C27 H27 118.2 . .
C28 C27 H27 118.2 . .
C29 C28 C27 116.8(4) . .
C29 C28 C7 120.8(4) . 2_664
C27 C28 C7 122.4(4) . 2_664
C28 C29 O5 115.7(4) . .
C28 C29 C30 122.0(4) . .
O5 C29 C30 122.3(4) . .
C31 C30 C29 118.6(4) . .
C31 C30 H30 120.7 . .
C29 C30 H30 120.7 . .
C26 C31 C30 121.8(4) . .
C26 C31 O6 115.2(4) . .
C30 C31 O6 123.0(4) . .
O6 C32 C33 113.3(4) . .
O6 C32 H32A 108.9 . .
C33 C32 H32A 108.9 . .
O6 C32 H32B 108.9 . .
C33 C32 H32B 108.9 . .
H32A C32 H32B 107.7 . .
O8 C33 O7 123.1(6) . .
O8 C33 C32 118.0(6) . .
O7 C33 C32 118.7(5) . .
O5 C34 C35 107.5(7) . .
O5 C34 H34A 110.2 . .
C35 C34 H34A 110.2 . .
O5 C34 H34B 110.2 . .
C35 C34 H34B 110.2 . .
H34A C34 H34B 108.5 . .
C36' C35 C36 58.4(13) . .
C36' C35 C34 154(2) . .
C36 C35 C34 148(2) . .
C35 C36' C36 63.2(17) . .
C36' C36 C35 58.3(16) . .
C42 C37 C38 119.5(6) . .
C42 C37 H37 120.2 . .
C38 C37 H37 120.2 . .
C37 C38 C39 119.7(7) . .
C37 C38 H38 120.2 . .
C39 C38 H38 120.2 . .
C40 C39 C38 121.3(6) . .
C40 C39 H39 119.4 . .
C38 C39 H39 119.4 . .
C39 C40 C41 117.9(5) . .
C39 C40 C43 122.2(4) . .
C41 C40 C43 119.8(4) . .
C40 C41 C42 119.4(6) . .
C40 C41 H41 120.3 . .
C42 C41 H41 120.3 . .
C37 C42 C41 122.1(6) . .
C37 C42 H42 119.0 . .
C41 C42 H42 119.0 . .
C40 C43 C44 112.9(3) . .
C40 C43 C66 111.5(3) . 2_675
C44 C43 C66 110.7(3) . 2_675
C40 C43 H43 107.1 . .
C44 C43 H43 107.1 . .
C66 C43 H43 107.1 2_675 .
C45 C44 C49 116.7(4) . .
C45 C44 C43 124.4(4) . .
C49 C44 C43 118.8(3) . .
C44 C45 C46 123.7(4) . .
C44 C45 H45 118.2 . .
C46 C45 H45 118.2 . .
C47 C46 C45 117.1(3) . .
C47 C46 C55 119.5(3) . .
C45 C46 C55 123.4(3) . .
O9 C47 C48 123.5(4) . .
O9 C47 C46 115.1(3) . .
C48 C47 C46 121.4(4) . .
C47 C48 C49 119.5(4) . .
C47 C48 H48 120.3 . .
C49 C48 H48 120.3 . .
O10 C49 C48 124.4(4) . .
O10 C49 C44 114.1(4) . .
C48 C49 C44 121.5(3) . .
O9 C50 C51 112.3(4) . .
O9 C50 H50A 109.1 . .
C51 C50 H50A 109.1 . .
O9 C50 H50B 109.1 . .
C51 C50 H50B 109.1 . .
H50A C50 H50B 107.9 . .
O12 C51 O11 123.5(5) . .
O12 C51 C50 117.2(4) . .
O11 C51 C50 119.0(4) . .
O10 C52 C53 109.2(5) . .
O10 C52 H52A 109.8 . .
C53 C52 H52A 109.8 . .
O10 C52 H52B 109.8 . .
C53 C52 H52B 109.8 . .
H52A C52 H52B 108.3 . .
C54 C53 C52 178.5(11) . .
C53 C54 H54 180.0 . .
C62 C55 C46 112.9(3) . .
C62 C55 C56 109.3(3) . .
C46 C55 C56 112.6(3) . .
C62 C55 H55 107.2 . .
C46 C55 H55 107.2 . .
C56 C55 H55 107.2 . .
C57 C56 C58 118.1(5) . .
C57 C56 C55 121.0(5) . .
C58 C56 C55 120.8(4) . .
C56 C57 C61 118.9(8) . .
C56 C57 H57 120.6 . .
C61 C57 H57 120.6 . .
C59 C58 C56 120.2(6) . .
C59 C58 H58 119.9 . .
C56 C58 H58 119.9 . .
C60 C59 C58 123.0(8) . .
C60 C59 H59 118.5 . .
C58 C59 H59 118.5 . .
C59 C60 C61 117.8(7) . .
C59 C60 H60 121.1 . .
C61 C60 H60 121.1 . .
C60 C61 C57 121.7(7) . .
C60 C61 H61 119.1 . .
C57 C61 H61 119.1 . .
C63 C62 C67 117.5(3) . .
C63 C62 C55 121.8(3) . .
C67 C62 C55 120.6(3) . .
C62 C63 O13 118.3(3) . .
C62 C63 C64 120.8(3) . .
O13 C63 C64 120.8(3) . .
C63 C64 C65 119.7(4) . .
C63 C64 H64 120.1 . .
C65 C64 H64 120.1 . .
O14 C65 C66 117.9(3) . .
O14 C65 C64 121.2(3) . .
C66 C65 C64 120.8(4) . .
C65 C66 C67 117.7(3) . .
C65 C66 C43 121.5(3) . 2_675
C67 C66 C43 120.8(3) . 2_675
C62 C67 C66 123.2(3) . .
C62 C67 H67 118.4 . .
C66 C67 H67 118.4 . .
O13 C68 C69 110.9(4) . .
O13 C68 H68A 109.5 . .
C69 C68 H68A 109.5 . .
O13 C68 H68B 109.5 . .
C69 C68 H68B 109.5 . .
H68A C68 H68B 108.0 . .
O15 C69 O16 123.5(4) . .
O15 C69 C68 118.1(5) . .
O16 C69 C68 118.4(4) . .
O14 C70 C71 110.6(5) . .
O14 C70 H70A 109.5 . .
C71 C70 H70A 109.5 . .
O14 C70 H70B 109.5 . .
C71 C70 H70B 109.5 . .
H70A C70 H70B 108.1 . .
C72 C71 C70 174.5(11) . .
C71 C72 H72 180.0 . .
C73 N1 C75 115.6(17) . .
C73 N1 C74 116.7(16) . .
C75 N1 C74 127(3) . .
O17 C73 N1 127.8(16) . .
O17 C73 H73 116.1 . .
N1 C73 H73 116.1 . .
N1 C74 H74A 109.5 . .
N1 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
N1 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
N1 C75 H75A 109.5 . .
N1 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
N1 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
C13 O1 C14 117.8(3) . .
C11 O2 C17 121.1(3) . .
O'1W O1W Zn2 26.8(8) . .
O'1W O1W' Zn2 32.0(5) . .
O1W O'1W O1W' 12.6(14) . .
O1W O'1W Zn2 137.9(12) . .
O1W' O'1W Zn2 125.4(7) . .
C18 O3 Zn1 85.7(3) . 1_655
C18 O4 Zn1 95.9(3) . 1_655
C29 O5 C34 117.0(5) . .
C31 O6 C32 117.7(4) . .
C33 O7 Zn2 110.1(4) . .
C47 O9 C50 118.9(3) . .
C49 O10 C52 117.7(4) . .
C51 O11 Zn2 123.9(3) . 2_665
C51 O12 Zn2 132.3(3) . .
C63 O13 C68 118.0(3) . .
C63 O13 Zn1 122.0(2) . .
C68 O13 Zn1 106.7(3) . .
C65 O14 C70 117.7(4) . .
C69 O16 Zn1 124.3(3) . .
C69 O16 Zn1 126.9(3) . 2_565
Zn1 O16 Zn1 103.62(14) . 2_565
C73 O17 Zn2 120.3(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 Cl1 1.959(3) .
Zn1 O16 2.032(3) .
Zn1 O4 2.044(4) 1_455
Zn1 O16 2.076(3) 2_565
Zn1 O3 2.278(4) 1_455
Zn1 O13 2.461(3) .
Zn1 C18 2.500(4) 1_455
Zn2 O'1W 1.390(6) .
Zn2 O7 1.945(4) .
Zn2 O12 1.961(3) .
Zn2 O11 2.049(3) 2_665
Zn2 O1W 2.068(16) .
Zn2 O17 2.100(6) .
Zn2 O1W' 2.138(11) .
C1 C2 1.348(13) .
C1 C5 1.427(10) .
C1 H1 0.9300 .
C2 C3 1.298(14) .
C2 H2 0.9300 .
C3 C4 1.412(12) .
C3 H3 0.9300 .
C4 C6 1.375(8) .
C4 H4 0.9300 .
C5 C6 1.364(8) .
C5 H5 0.9300 .
C6 C7 1.516(7) .
C7 C28 1.529(6) 2_664
C7 C8 1.532(6) .
C7 H7 0.9800 .
C8 C9 1.378(6) .
C8 C13 1.398(5) .
C9 C10 1.404(5) .
C9 H9 0.9300 .
C10 C11 1.389(5) .
C10 C19 1.501(5) .
C11 O2 1.380(5) .
C11 C12 1.397(6) .
C12 C13 1.399(6) .
C12 H12 0.9300 .
C13 O1 1.359(5) .
C14 O1 1.438(5) .
C14 C15 1.447(8) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.176(10) .
C16 H16 0.9300 .
C17 O2 1.409(5) .
C17 C18 1.530(6) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 O3 1.215(6) .
C18 O4 1.245(6) .
C18 Zn1 2.500(4) 1_655
C19 C26 1.532(5) .
C19 C20 1.535(6) .
C19 H19 0.9800 .
C20 C25 1.356(8) .
C20 C21 1.386(8) .
C21 C22 1.471(13) .
C21 H21 0.9300 .
C22 C23 1.299(14) .
C22 H22 0.9300 .
C23 C24 1.361(14) .
C23 H23 0.9300 .
C24 C25 1.401(10) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 C27 1.382(5) .
C26 C31 1.382(6) .
C27 C28 1.395(5) .
C27 H27 0.9300 .
C28 C29 1.379(6) .
C28 C7 1.529(6) 2_664
C29 O5 1.382(5) .
C29 C30 1.393(7) .
C30 C31 1.386(6) .
C30 H30 0.9300 .
C31 O6 1.399(5) .
C32 O6 1.418(6) .
C32 C33 1.493(8) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 O8 1.217(7) .
C33 O7 1.267(7) .
C34 O5 1.411(8) .
C34 C35 1.440(11) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C36' 1.30(2) .
C35 C36 1.36(3) .
C36' C36 1.30(3) .
C37 C42 1.338(10) .
C37 C38 1.343(10) .
C37 H37 0.9300 .
C38 C39 1.412(7) .
C38 H38 0.9300 .
C39 C40 1.368(7) .
C39 H39 0.9300 .
C40 C41 1.376(7) .
C40 C43 1.522(6) .
C41 C42 1.400(9) .
C41 H41 0.9300 .
C42 H42 0.9300 .
C43 C44 1.523(5) .
C43 C66 1.528(5) 2_675
C43 H43 0.9800 .
C44 C45 1.386(5) .
C44 C49 1.401(6) .
C45 C46 1.393(5) .
C45 H45 0.9300 .
C46 C47 1.393(6) .
C46 C55 1.530(5) .
C47 O9 1.374(5) .
C47 C48 1.382(6) .
C48 C49 1.386(6) .
C48 H48 0.9300 .
C49 O10 1.385(5) .
C50 O9 1.412(5) .
C50 C51 1.512(7) .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C51 O12 1.234(5) .
C51 O11 1.272(6) .
C52 O10 1.399(6) .
C52 C53 1.440(8) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C53 C54 1.154(10) .
C54 H54 0.9300 .
C55 C62 1.519(5) .
C55 C56 1.538(6) .
C55 H55 0.9800 .
C56 C57 1.361(7) .
C56 C58 1.402(8) .
C57 C61 1.429(11) .
C57 H57 0.9300 .
C58 C59 1.395(8) .
C58 H58 0.9300 .
C59 C60 1.309(11) .
C59 H59 0.9300 .
C60 C61 1.381(13) .
C60 H60 0.9300 .
C61 H61 0.9300 .
C62 C63 1.389(5) .
C62 C67 1.391(5) .
C63 O13 1.389(5) .
C63 C64 1.397(6) .
C64 C65 1.398(6) .
C64 H64 0.9300 .
C65 O14 1.366(5) .
C65 C66 1.381(5) .
C66 C67 1.398(5) .
C66 C43 1.528(5) 2_675
C67 H67 0.9300 .
C68 O13 1.434(5) .
C68 C69 1.496(7) .
C68 H68A 0.9700 .
C68 H68B 0.9700 .
C69 O15 1.208(5) .
C69 O16 1.286(6) .
C70 O14 1.419(6) .
C70 C71 1.439(9) .
C70 H70A 0.9700 .
C70 H70B 0.9700 .
C71 C72 1.099(11) .
C72 H72 0.9300 .
N1 C73 1.39(3) .
N1 C75 1.525(10) .
N1 C74 1.527(10) .
C73 O17 1.233(18) .
C73 H73 0.9300 .
C74 H74A 0.9600 .
C74 H74B 0.9600 .
C74 H74C 0.9600 .
C75 H75A 0.9600 .
C75 H75B 0.9600 .
C75 H75C 0.9600 .
O1W O'1W 0.815(14) .
O1W' O'1W 1.008(14) .
O3 Zn1 2.278(4) 1_655
O4 Zn1 2.044(4) 1_655
O11 Zn2 2.049(3) 2_665
O16 Zn1 2.076(3) 2_565
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
C5 C1 C2 C3 4.3(14) . . . .
C1 C2 C3 C4 -5.7(16) . . . .
C2 C3 C4 C6 4.0(14) . . . .
C2 C1 C5 C6 -1.3(10) . . . .
C1 C5 C6 C4 -0.3(8) . . . .
C1 C5 C6 C7 -173.1(5) . . . .
C3 C4 C6 C5 -0.9(9) . . . .
C3 C4 C6 C7 172.1(7) . . . .
C5 C6 C7 C28 87.1(5) . . . 2_664
C4 C6 C7 C28 -85.5(5) . . . 2_664
C5 C6 C7 C8 -39.5(6) . . . .
C4 C6 C7 C8 147.9(5) . . . .
C6 C7 C8 C9 93.6(5) . . . .
C28 C7 C8 C9 -33.2(5) 2_664 . . .
C6 C7 C8 C13 -85.1(5) . . . .
C28 C7 C8 C13 148.1(4) 2_664 . . .
C13 C8 C9 C10 0.5(6) . . . .
C7 C8 C9 C10 -178.2(4) . . . .
C8 C9 C10 C11 0.7(6) . . . .
C8 C9 C10 C19 -179.6(4) . . . .
C9 C10 C11 O2 -179.1(4) . . . .
C19 C10 C11 O2 1.2(6) . . . .
C9 C10 C11 C12 -2.0(6) . . . .
C19 C10 C11 C12 178.3(4) . . . .
O2 C11 C12 C13 178.9(4) . . . .
C10 C11 C12 C13 2.1(7) . . . .
C9 C8 C13 O1 179.7(4) . . . .
C7 C8 C13 O1 -1.5(6) . . . .
C9 C8 C13 C12 -0.4(6) . . . .
C7 C8 C13 C12 178.3(4) . . . .
C11 C12 C13 O1 179.0(4) . . . .
C11 C12 C13 C8 -0.8(7) . . . .
O1 C14 C15 C16 104(14) . . . .
O2 C17 C18 O3 -27.0(7) . . . .
O2 C17 C18 O4 157.4(4) . . . .
O2 C17 C18 Zn1 -167.1(18) . . . 1_655
C11 C10 C19 C26 149.1(4) . . . .
C9 C10 C19 C26 -30.6(5) . . . .
C11 C10 C19 C20 -84.2(4) . . . .
C9 C10 C19 C20 96.1(4) . . . .
C10 C19 C20 C25 -19.8(6) . . . .
C26 C19 C20 C25 106.6(5) . . . .
C10 C19 C20 C21 162.4(5) . . . .
C26 C19 C20 C21 -71.2(6) . . . .
C25 C20 C21 C22 1.8(10) . . . .
C19 C20 C21 C22 179.6(6) . . . .
C20 C21 C22 C23 2.0(14) . . . .
C21 C22 C23 C24 -5.0(16) . . . .
C22 C23 C24 C25 4.4(15) . . . .
C21 C20 C25 C24 -2.3(9) . . . .
C19 C20 C25 C24 -180.0(6) . . . .
C23 C24 C25 C20 -0.9(13) . . . .
C10 C19 C26 C27 111.5(4) . . . .
C20 C19 C26 C27 -14.7(5) . . . .
C10 C19 C26 C31 -68.5(4) . . . .
C20 C19 C26 C31 165.4(4) . . . .
C31 C26 C27 C28 -0.4(6) . . . .
C19 C26 C27 C28 179.7(3) . . . .
C26 C27 C28 C29 1.0(6) . . . .
C26 C27 C28 C7 -179.7(4) . . . 2_664
C27 C28 C29 O5 -179.2(4) . . . .
C7 C28 C29 O5 1.6(6) 2_664 . . .
C27 C28 C29 C30 -1.3(6) . . . .
C7 C28 C29 C30 179.4(4) 2_664 . . .
C28 C29 C30 C31 0.9(7) . . . .
O5 C29 C30 C31 178.6(5) . . . .
C27 C26 C31 C30 0.0(6) . . . .
C19 C26 C31 C30 179.9(4) . . . .
C27 C26 C31 O6 -179.2(3) . . . .
C19 C26 C31 O6 0.7(5) . . . .
C29 C30 C31 C26 -0.2(7) . . . .
C29 C30 C31 O6 178.9(4) . . . .
O6 C32 C33 O8 -149.1(7) . . . .
O6 C32 C33 O7 26.8(7) . . . .
O5 C34 C35 C36' 82(3) . . . .
O5 C34 C35 C36 -103(3) . . . .
C34 C35 C36' C36 177(3) . . . .
C34 C35 C36 C36' -177(2) . . . .
C42 C37 C38 C39 -4.3(12) . . . .
C37 C38 C39 C40 3.0(11) . . . .
C38 C39 C40 C41 -0.7(9) . . . .
C38 C39 C40 C43 175.9(6) . . . .
C39 C40 C41 C42 -0.4(8) . . . .
C43 C40 C41 C42 -177.0(5) . . . .
C38 C37 C42 C41 3.3(12) . . . .
C40 C41 C42 C37 -0.9(10) . . . .
C39 C40 C43 C44 -92.6(5) . . . .
C41 C40 C43 C44 83.9(5) . . . .
C39 C40 C43 C66 32.8(6) . . . 2_675
C41 C40 C43 C66 -150.7(4) . . . 2_675
C40 C43 C44 C45 11.1(5) . . . .
C66 C43 C44 C45 -114.8(4) 2_675 . . .
C40 C43 C44 C49 -171.4(4) . . . .
C66 C43 C44 C49 62.7(5) 2_675 . . .
C49 C44 C45 C46 -2.7(6) . . . .
C43 C44 C45 C46 174.9(4) . . . .
C44 C45 C46 C47 0.5(6) . . . .
C44 C45 C46 C55 -180.0(3) . . . .
C45 C46 C47 O9 -178.5(3) . . . .
C55 C46 C47 O9 2.0(5) . . . .
C45 C46 C47 C48 2.8(6) . . . .
C55 C46 C47 C48 -176.7(4) . . . .
O9 C47 C48 C49 177.6(4) . . . .
C46 C47 C48 C49 -3.8(6) . . . .
C47 C48 C49 O10 -179.1(4) . . . .
C47 C48 C49 C44 1.5(6) . . . .
C45 C44 C49 O10 -177.8(3) . . . .
C43 C44 C49 O10 4.5(5) . . . .
C45 C44 C49 C48 1.7(6) . . . .
C43 C44 C49 C48 -176.0(4) . . . .
O9 C50 C51 O12 177.5(4) . . . .
O9 C50 C51 O11 3.5(6) . . . .
O10 C52 C53 C54 -158(56) . . . .
C47 C46 C55 C62 -60.1(5) . . . .
C45 C46 C55 C62 120.4(4) . . . .
C47 C46 C55 C56 175.5(4) . . . .
C45 C46 C55 C56 -4.0(5) . . . .
C62 C55 C56 C57 135.6(5) . . . .
C46 C55 C56 C57 -98.0(5) . . . .
C62 C55 C56 C58 -47.7(5) . . . .
C46 C55 C56 C58 78.7(5) . . . .
C58 C56 C57 C61 3.1(10) . . . .
C55 C56 C57 C61 180.0(6) . . . .
C57 C56 C58 C59 0.9(8) . . . .
C55 C56 C58 C59 -175.9(5) . . . .
C56 C58 C59 C60 -1.7(10) . . . .
C58 C59 C60 C61 -1.8(12) . . . .
C59 C60 C61 C57 6.0(14) . . . .
C56 C57 C61 C60 -6.8(13) . . . .
C46 C55 C62 C63 151.4(4) . . . .
C56 C55 C62 C63 -82.5(4) . . . .
C46 C55 C62 C67 -31.3(5) . . . .
C56 C55 C62 C67 94.8(4) . . . .
C67 C62 C63 O13 172.0(3) . . . .
C55 C62 C63 O13 -10.6(6) . . . .
C67 C62 C63 C64 -4.3(6) . . . .
C55 C62 C63 C64 173.1(4) . . . .
C62 C63 C64 C65 2.9(6) . . . .
O13 C63 C64 C65 -173.3(4) . . . .
C63 C64 C65 O14 178.5(4) . . . .
C63 C64 C65 C66 1.4(6) . . . .
O14 C65 C66 C67 178.8(4) . . . .
C64 C65 C66 C67 -4.0(6) . . . .
O14 C65 C66 C43 -0.7(6) . . . 2_675
C64 C65 C66 C43 176.5(4) . . . 2_675
C63 C62 C67 C66 1.6(6) . . . .
C55 C62 C67 C66 -175.9(4) . . . .
C65 C66 C67 C62 2.6(6) . . . .
C43 C66 C67 C62 -177.9(4) 2_675 . . .
O13 C68 C69 O15 170.0(5) . . . .
O13 C68 C69 O16 -12.1(7) . . . .
O14 C70 C71 C72 108(9) . . . .
C75 N1 C73 O17 33(5) . . . .
C74 N1 C73 O17 -152.2(11) . . . .
C8 C13 O1 C14 -179.4(4) . . . .
C12 C13 O1 C14 0.8(7) . . . .
C15 C14 O1 C13 -177.2(5) . . . .
C10 C11 O2 C17 -168.1(4) . . . .
C12 C11 O2 C17 14.8(7) . . . .
C18 C17 O2 C11 143.1(4) . . . .
O7 Zn2 O1W O'1W -72.8(18) . . . .
O12 Zn2 O1W O'1W 146.1(17) . . . .
O11 Zn2 O1W O'1W 40.9(17) 2_665 . . .
O17 Zn2 O1W O'1W 43(5) . . . .
O1W' Zn2 O1W O'1W -172(6) . . . .
O7 Zn2 O1W' O'1W -75.7(8) . . . .
O12 Zn2 O1W' O'1W 143.7(8) . . . .
O11 Zn2 O1W' O'1W 38.2(8) 2_665 . . .
O1W Zn2 O1W' O'1W 6(4) . . . .
O17 Zn2 O1W' O'1W 128(5) . . . .
Zn2 O1W O'1W O1W' 10(8) . . . .
Zn2 O1W' O'1W O1W -172(6) . . . .
O7 Zn2 O'1W O1W 107.3(18) . . . .
O12 Zn2 O'1W O1W -35.6(18) . . . .
O11 Zn2 O'1W O1W -137.0(18) 2_665 . . .
O17 Zn2 O'1W O1W -167.6(16) . . . .
O1W' Zn2 O'1W O1W 3(2) . . . .
O7 Zn2 O'1W O1W' 104.6(8) . . . .
O12 Zn2 O'1W O1W' -38.3(8) . . . .
O11 Zn2 O'1W O1W' -139.7(8) 2_665 . . .
O1W Zn2 O'1W O1W' -3(2) . . . .
O17 Zn2 O'1W O1W' -170.3(8) . . . .
O4 C18 O3 Zn1 2.8(5) . . . 1_655
C17 C18 O3 Zn1 -172.8(4) . . . 1_655
O3 C18 O4 Zn1 -3.1(5) . . . 1_655
C17 C18 O4 Zn1 172.7(4) . . . 1_655
C28 C29 O5 C34 -173.3(6) . . . .
C30 C29 O5 C34 8.8(8) . . . .
C35 C34 O5 C29 170.2(10) . . . .
C26 C31 O6 C32 179.5(4) . . . .
C30 C31 O6 C32 0.3(7) . . . .
C33 C32 O6 C31 72.7(6) . . . .
O8 C33 O7 Zn2 7.2(9) . . . .
C32 C33 O7 Zn2 -168.5(4) . . . .
O'1W Zn2 O7 C33 -96.7(5) . . . .
O12 Zn2 O7 C33 18.3(5) . . . .
O11 Zn2 O7 C33 -166.9(4) 2_665 . . .
O1W Zn2 O7 C33 -82.1(5) . . . .
O17 Zn2 O7 C33 103.5(4) . . . .
O1W' Zn2 O7 C33 -74.8(5) . . . .
C48 C47 O9 C50 -5.6(6) . . . .
C46 C47 O9 C50 175.7(3) . . . .
C51 C50 O9 C47 88.6(4) . . . .
C48 C49 O10 C52 16.4(7) . . . .
C44 C49 O10 C52 -164.2(5) . . . .
C53 C52 O10 C49 164.3(6) . . . .
O12 C51 O11 Zn2 17.2(7) . . . 2_665
C50 C51 O11 Zn2 -169.3(3) . . . 2_665
O11 C51 O12 Zn2 -102.8(6) . . . .
C50 C51 O12 Zn2 83.5(6) . . . .
O'1W Zn2 O12 C51 27.6(6) . . . .
O7 Zn2 O12 C51 -80.9(6) . . . .
O11 Zn2 O12 C51 104.1(5) 2_665 . . .
O1W Zn2 O12 C51 18.7(6) . . . .
O17 Zn2 O12 C51 -167.3(5) . . . .
O1W' Zn2 O12 C51 13.8(6) . . . .
C62 C63 O13 C68 137.0(4) . . . .
C64 C63 O13 C68 -46.7(6) . . . .
C62 C63 O13 Zn1 -87.4(4) . . . .
C64 C63 O13 Zn1 88.9(4) . . . .
C69 C68 O13 C63 167.4(4) . . . .
C69 C68 O13 Zn1 25.7(5) . . . .
Cl1 Zn1 O13 C63 91.4(3) . . . .
O16 Zn1 O13 C63 -164.8(3) . . . .
O4 Zn1 O13 C63 -10.4(3) 1_455 . . .
O16 Zn1 O13 C63 -160.8(3) 2_565 . . .
O3 Zn1 O13 C63 -68.4(3) 1_455 . . .
C18 Zn1 O13 C63 -39.4(3) 1_455 . . .
Cl1 Zn1 O13 C68 -128.8(3) . . . .
O16 Zn1 O13 C68 -25.0(3) . . . .
O4 Zn1 O13 C68 129.4(3) 1_455 . . .
O16 Zn1 O13 C68 -21.0(4) 2_565 . . .
O3 Zn1 O13 C68 71.4(3) 1_455 . . .
C18 Zn1 O13 C68 100.4(3) 1_455 . . .
C66 C65 O14 C70 -143.0(5) . . . .
C64 C65 O14 C70 39.8(7) . . . .
C71 C70 O14 C65 149.0(5) . . . .
O15 C69 O16 Zn1 163.2(4) . . . .
C68 C69 O16 Zn1 -14.5(6) . . . .
O15 C69 O16 Zn1 13.1(7) . . . 2_565
C68 C69 O16 Zn1 -164.7(4) . . . 2_565
Cl1 Zn1 O16 C69 105.3(4) . . . .
O4 Zn1 O16 C69 -35.9(5) 1_455 . . .
O16 Zn1 O16 C69 -155.8(4) 2_565 . . .
O3 Zn1 O16 C69 -57.4(4) 1_455 . . .
O13 Zn1 O16 C69 22.0(3) . . . .
C18 Zn1 O16 C69 -49.3(4) 1_455 . . .
Cl1 Zn1 O16 Zn1 -98.84(15) . . . 2_565
O4 Zn1 O16 Zn1 119.9(3) 1_455 . . 2_565
O16 Zn1 O16 Zn1 0.0 2_565 . . 2_565
O3 Zn1 O16 Zn1 98.46(15) 1_455 . . 2_565
O13 Zn1 O16 Zn1 177.80(16) . . . 2_565
C18 Zn1 O16 Zn1 106.50(16) 1_455 . . 2_565
N1 C73 O17 Zn2 156.2(19) . . . .
O'1W Zn2 O17 C73 -40.9(17) . . . .
O7 Zn2 O17 C73 43.8(14) . . . .
O12 Zn2 O17 C73 -175.6(14) . . . .
O11 Zn2 O17 C73 -70.0(14) 2_665 . . .
O1W Zn2 O17 C73 -72(4) . . . .
O1W' Zn2 O17 C73 -160(5) . . . .
