#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/11/7011184.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_7011184
loop_
_publ_author_name
'Goutam Kumar Patra'
'Israel Goldberg'
_publ_section_title
;
 Coordination polymers of transition metal ions with polydentate imine
 ligands. Syntheses, materials characterization, and crystal structures
 of polymeric complexes of copper(I), silver(I) and zinc(II)
;
_journal_issue                   6
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1051
_journal_page_last               1057
_journal_paper_doi               10.1039/b108616b
_journal_year                    2002
_chemical_formula_sum            'C64 H62 Cl2 N16 O9 Zn'
_chemical_formula_weight         1335.57
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.3710(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2480(2)
_cell_length_b                   21.2640(4)
_cell_length_c                   30.5870(7)
_cell_measurement_reflns_used    14007
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      2.33
_cell_volume                     6659.6(2)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        Denzo
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean '56 microns'
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '0.8 deg. Phi & Omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1342
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            14007
_diffrn_reflns_theta_full        27.90
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunks
_exptl_crystal_F_000             2776
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     896
_refine_ls_number_reflns         14007
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.1645
_refine_ls_R_factor_gt           0.0726
_refine_ls_shift/su_max          0.723
_refine_ls_shift/su_mean         0.091
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0959P)²+0.8396P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1669
_refine_ls_wR_factor_ref         0.2023
_reflns_number_gt                7297
_reflns_number_total             14007
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b108616b.txt
_cod_data_source_block           Compound-7
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7011184
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn 1.01030(5) 0.20928(2) 0.269066(15) 0.02270(17) Uani 1 1 d . . .
N1 N 0.9016(4) -0.03129(17) 0.05002(11) 0.0270(9) Uani 1 1 d . . .
N2 N 0.8905(4) 0.01579(17) 0.08192(11) 0.0282(9) Uani 1 1 d . . .
N3 N 0.5925(3) 0.00608(17) 0.04932(11) 0.0254(9) Uani 1 1 d . . .
N4 N 0.5992(3) -0.05159(17) 0.07229(11) 0.0292(9) Uani 1 1 d . . .
C5 C 0.8011(4) -0.03327(19) 0.02337(13) 0.0216(10) Uani 1 1 d . . .
C6 C 0.6923(4) 0.0146(2) 0.02566(14) 0.0261(10) Uani 1 1 d . . .
C7 C 0.7973(4) -0.0811(2) -0.01168(14) 0.0246(10) Uani 1 1 d . . .
C8 C 0.8914(5) -0.1285(2) -0.01221(18) 0.0447(14) Uani 1 1 d . . .
H8 H 0.9562 -0.1316 0.0108 0.054 Uiso 1 1 calc R . .
C9 C 0.8897(5) -0.1712(2) -0.04684(19) 0.0549(16) Uani 1 1 d . . .
H9 H 0.9549 -0.2029 -0.0476 0.066 Uiso 1 1 calc R . .
C10 C 0.7946(5) -0.1679(2) -0.07984(17) 0.0430(13) Uani 1 1 d . . .
H10 H 0.7938 -0.1973 -0.1032 0.052 Uiso 1 1 calc R . .
C11 C 0.7019(5) -0.1223(2) -0.07873(15) 0.0387(12) Uani 1 1 d . . .
H11 H 0.6352 -0.1204 -0.1012 0.046 Uiso 1 1 calc R . .
C12 C 0.7040(4) -0.0788(2) -0.04512(14) 0.0300(11) Uani 1 1 d . . .
H12 H 0.6395 -0.0467 -0.0452 0.036 Uiso 1 1 calc R . .
C13 C 0.7003(4) 0.0727(2) -0.00028(13) 0.0215(10) Uani 1 1 d . . .
C14 C 0.6117(4) 0.1226(2) 0.00498(14) 0.0312(11) Uani 1 1 d . . .
H14 H 0.5471 0.1197 0.0263 0.037 Uiso 1 1 calc R . .
C15 C 0.6190(5) 0.1756(2) -0.02082(15) 0.0360(12) Uani 1 1 d . . .
H15 H 0.5585 0.2089 -0.0174 0.043 Uiso 1 1 calc R . .
C16 C 0.7136(4) 0.1805(2) -0.05154(14) 0.0300(11) Uani 1 1 d . . .
H16 H 0.7179 0.2172 -0.0692 0.036 Uiso 1 1 calc R . .
C17 C 0.8009(4) 0.1328(2) -0.05655(14) 0.0293(11) Uani 1 1 d . . .
H17 H 0.8657 0.1363 -0.0778 0.035 Uiso 1 1 calc R . .
C18 C 0.7956(4) 0.0792(2) -0.03089(13) 0.0267(10) Uani 1 1 d . . .
H18 H 0.8578 0.0466 -0.0343 0.032 Uiso 1 1 calc R . .
C19 C 0.9890(4) 0.0172(2) 0.10840(14) 0.0287(11) Uani 1 1 d . . .
H19 H 1.0600 -0.0107 0.1046 0.034 Uiso 1 1 calc R . .
C20 C 0.9931(4) 0.0623(2) 0.14522(13) 0.0273(11) Uani 1 1 d . . .
C21 C 1.1054(4) 0.0679(2) 0.17200(13) 0.0291(11) Uani 1 1 d . . .
H21 H 1.1808 0.0436 0.1664 0.035 Uiso 1 1 calc R . .
C22 C 1.1059(4) 0.1088(2) 0.20667(14) 0.0288(11) Uani 1 1 d . . .
H22 H 1.1842 0.1134 0.2241 0.035 Uiso 1 1 calc R . .
N23 N 1.0011(3) 0.14284(16) 0.21719(11) 0.0234(8) Uani 1 1 d . . .
C24 C 0.8916(4) 0.1361(2) 0.19139(14) 0.0266(11) Uani 1 1 d . . .
H24 H 0.8161 0.1594 0.1983 0.032 Uiso 1 1 calc R . .
C25 C 0.8848(4) 0.0974(2) 0.15601(14) 0.0287(11) Uani 1 1 d . . .
H25 H 0.8060 0.0944 0.1387 0.034 Uiso 1 1 calc R . .
C26 C 0.5100(4) -0.0551(2) 0.10017(13) 0.0264(10) Uani 1 1 d . . .
H26 H 0.4497 -0.0215 0.1030 0.032 Uiso 1 1 calc R . .
C27 C 0.5011(4) -0.1112(2) 0.12790(13) 0.0237(10) Uani 1 1 d . . .
C28 C 0.4018(4) -0.1175(2) 0.15633(14) 0.0296(11) Uani 1 1 d . . .
H28 H 0.3366 -0.0858 0.1577 0.035 Uiso 1 1 calc R . .
C29 C 0.3963(4) -0.1697(2) 0.18294(14) 0.0308(11) Uani 1 1 d . . .
H29 H 0.3263 -0.1730 0.2022 0.037 Uiso 1 1 calc R . .
N30 N 0.4844(3) -0.21549(17) 0.18286(11) 0.0244(8) Uani 1 1 d . . .
C31 C 0.5816(4) -0.2097(2) 0.15442(14) 0.0275(10) Uani 1 1 d . . .
H31 H 0.6448 -0.2422 0.1534 0.033 Uiso 1 1 calc R . .
C32 C 0.5930(4) -0.1591(2) 0.12706(14) 0.0270(10) Uani 1 1 d . . .
H32 H 0.6631 -0.1569 0.1077 0.032 Uiso 1 1 calc R . .
N33 N 0.7482(4) 0.52066(17) 0.11453(11) 0.0300(9) Uani 1 1 d . . .
N34 N 0.8002(4) 0.46217(18) 0.12908(12) 0.0347(10) Uani 1 1 d . . .
N35 N 1.0038(3) 0.48912(16) 0.05686(11) 0.0247(8) Uani 1 1 d . . .
N36 N 1.0543(4) 0.53662(17) 0.08502(11) 0.0261(9) Uani 1 1 d . . .
C37 C 0.7930(4) 0.5356(2) 0.07730(13) 0.0226(10) Uani 1 1 d . . .
C38 C 0.8775(4) 0.4905(2) 0.05293(13) 0.0230(10) Uani 1 1 d . . .
C39 C 0.8106(4) 0.4430(2) 0.02480(13) 0.0241(10) Uani 1 1 d . . .
C40 C 0.6878(4) 0.4555(2) 0.00556(14) 0.0318(12) Uani 1 1 d . . .
H40 H 0.6455 0.4943 0.0112 0.038 Uiso 1 1 calc R . .
C41 C 0.6273(5) 0.4114(2) -0.02175(15) 0.0378(12) Uani 1 1 d . . .
H41 H 0.5436 0.4204 -0.0348 0.045 Uiso 1 1 calc R . .
C42 C 0.6859(5) 0.3552(2) -0.03029(15) 0.0353(12) Uani 1 1 d . . .
H42 H 0.6436 0.3257 -0.0494 0.042 Uiso 1 1 calc R . .
C43 C 0.8068(5) 0.3416(2) -0.01102(16) 0.0403(13) Uani 1 1 d . . .
H43 H 0.8475 0.3025 -0.0166 0.048 Uiso 1 1 calc R . .
C44 C 0.8692(4) 0.3853(2) 0.01664(15) 0.0319(11) Uani 1 1 d . . .
H44 H 0.9521 0.3756 0.0300 0.038 Uiso 1 1 calc R . .
C45 C 0.7588(4) 0.5969(2) 0.05749(14) 0.0252(10) Uani 1 1 d . . .
C46 C 0.8052(5) 0.6120(2) 0.01657(16) 0.0444(13) Uani 1 1 d . . .
H46 H 0.8564 0.5825 0.0015 0.053 Uiso 1 1 calc R . .
C47 C 0.7767(5) 0.6703(3) -0.00220(18) 0.0558(16) Uani 1 1 d . . .
H47 H 0.8088 0.6804 -0.0300 0.067 Uiso 1 1 calc R . .
C48 C 0.7016(5) 0.7136(2) 0.01943(19) 0.0501(15) Uani 1 1 d . . .
H48 H 0.6839 0.7538 0.0070 0.060 Uiso 1 1 calc R . .
C49 C 0.6528(5) 0.6975(2) 0.05947(16) 0.0354(12) Uani 1 1 d . . .
H49 H 0.5993 0.7265 0.0742 0.042 Uiso 1 1 calc R . .
C50 C 0.6812(4) 0.6396(2) 0.07834(15) 0.0324(11) Uani 1 1 d . . .
H50 H 0.6470 0.6292 0.1058 0.039 Uiso 1 1 calc R . .
C51 C 0.7462(5) 0.4397(2) 0.16201(15) 0.0376(12) Uani 1 1 d . . .
H51 H 0.6726 0.4601 0.1735 0.045 Uiso 1 1 calc R . .
C52 C 0.7982(5) 0.3817(2) 0.18236(14) 0.0340(12) Uani 1 1 d . . .
C53 C 0.9148(5) 0.3559(2) 0.17032(15) 0.0405(13) Uani 1 1 d . . .
H53 H 0.9609 0.3735 0.1469 0.049 Uiso 1 1 calc R . .
C54 C 0.9631(5) 0.3045(2) 0.19267(15) 0.0395(13) Uani 1 1 d . . .
H54 H 1.0426 0.2868 0.1836 0.047 Uiso 1 1 calc R . .
N55 N 0.9054(4) 0.27774(16) 0.22650(11) 0.0269(9) Uani 1 1 d . . .
C56 C 0.7903(4) 0.3018(2) 0.23742(14) 0.0294(11) Uani 1 1 d . . .
H56 H 0.7456 0.2828 0.2606 0.035 Uiso 1 1 calc R . .
C57 C 0.7339(5) 0.3531(2) 0.21631(15) 0.0349(12) Uani 1 1 d . . .
H57 H 0.6520 0.3688 0.2249 0.042 Uiso 1 1 calc R . .
C58 C 1.1697(4) 0.5241(2) 0.09934(13) 0.0254(10) Uani 1 1 d . . .
H58 H 1.2091 0.4857 0.0910 0.030 Uiso 1 1 calc R . .
C59 C 1.2434(4) 0.5673(2) 0.12834(13) 0.0235(10) Uani 1 1 d . . .
C60 C 1.2034(4) 0.6291(2) 0.13579(13) 0.0245(10) Uani 1 1 d . . .
H60 H 1.1267 0.6449 0.1211 0.029 Uiso 1 1 calc R . .
C61 C 1.2743(4) 0.6669(2) 0.16406(13) 0.0237(10) Uani 1 1 d . . .
H61 H 1.2446 0.7086 0.1686 0.010(10) Uiso 1 1 calc R . .
N62 N 1.3856(3) 0.64753(16) 0.18608(10) 0.0216(8) Uani 1 1 d . . .
C63 C 1.4247(4) 0.5887(2) 0.17866(14) 0.0247(10) Uani 1 1 d . . .
H63 H 1.5018 0.5740 0.1937 0.030 Uiso 1 1 calc R . .
C64 C 1.3585(4) 0.5478(2) 0.15005(14) 0.0271(11) Uani 1 1 d . . .
H64 H 1.3916 0.5068 0.1453 0.033 Uiso 1 1 calc R . .
Cl65 Cl 0.49830(13) 0.31712(7) 0.33631(5) 0.0531(4) Uani 1 1 d D . .
O66 O 0.4158(8) 0.2749(5) 0.3591(3) 0.047(4) Uani 0.50 1 d PD A 1
O67 O 0.5948(8) 0.2842(5) 0.3167(3) 0.074(4) Uani 0.50 1 d PD A 1
O68 O 0.5636(7) 0.3548(4) 0.3715(2) 0.058(2) Uani 0.50 1 d PD A 1
O69 O 0.4197(10) 0.3529(6) 0.3091(4) 0.121(5) Uani 0.50 1 d PD A 1
O66' O 0.4251(16) 0.2777(7) 0.3607(5) 0.172(12) Uani 0.50 1 d PD A 2
O67' O 0.4567(12) 0.3072(7) 0.2885(3) 0.133(5) Uani 0.50 1 d PD A 2
O68' O 0.6308(8) 0.3044(5) 0.3377(4) 0.086(4) Uani 0.50 1 d PD A 2
O69' O 0.4689(9) 0.3824(3) 0.3432(3) 0.069(3) Uani 0.50 1 d PD A 2
Cl70 Cl 0.4952(3) 0.0811(2) 0.20494(14) 0.0889(13) Uani 0.67 1 d PD B 3
O71 O 0.4031(4) 0.1030(3) 0.23856(18) 0.131(3) Uani 1 1 d D B 3
O72 O 0.4324(4) 0.0342(2) 0.18238(14) 0.0798(14) Uani 1 1 d D B 3
O73 O 0.5248(16) 0.1306(6) 0.1731(3) 0.179(7) Uani 0.50 1 d PD B 3
O74 O 0.6088(6) 0.0708(6) 0.2275(3) 0.186(5) Uani 1 1 d D B 3
Cl70' Cl 0.4842(5) 0.0516(3) 0.22819(19) 0.0428(13) Uani 0.33 1 d P C 4
O73' O 0.5271(10) 0.0007(6) 0.2491(4) 0.105(4) Uani 0.50 1 d P C 4
O75 O 0.5663(12) 0.3019(5) 0.1138(3) 0.213(4) Uani 1 1 d . . .
C76 C 0.6330(14) 0.2326(7) 0.1137(5) 0.208(7) Uani 1 1 d . . .
H76A H 0.6472 0.2182 0.1443 0.250 Uiso 1 1 calc R . .
H76B H 0.5720 0.2028 0.0987 0.250 Uiso 1 1 calc R . .
C77 C 0.7583(16) 0.2312(6) 0.0920(4) 0.216(8) Uani 1 1 d . . .
H77A H 0.7549 0.2602 0.0670 0.323 Uiso 1 1 calc R . .
H77B H 0.7750 0.1884 0.0816 0.323 Uiso 1 1 calc R . .
H77C H 0.8287 0.2439 0.1128 0.323 Uiso 1 1 calc R . .
C78 C 0.5321(10) 0.3327(6) 0.0799(3) 0.135(4) Uani 1 1 d . . .
H78A H 0.4737 0.3056 0.0615 0.162 Uiso 1 1 calc R . .
H78B H 0.6112 0.3407 0.0633 0.162 Uiso 1 1 calc R . .
C79 C 0.4636(8) 0.3950(5) 0.0860(3) 0.133(4) Uani 1 1 d . . .
H79A H 0.3741 0.3874 0.0948 0.199 Uiso 1 1 calc R . .
H79B H 0.4615 0.4185 0.0584 0.199 Uiso 1 1 calc R . .
H79C H 0.5108 0.4194 0.1088 0.199 Uiso 1 1 calc R . .
N80 N 0.8227(4) 0.17187(17) 0.29112(11) 0.0266(9) Uani 1 1 d . . .
C81 C 0.7277(5) 0.1543(2) 0.30381(14) 0.0300(11) Uani 1 1 d . . .
C82 C 0.6048(5) 0.1335(3) 0.32117(17) 0.0557(17) Uani 1 1 d . . .
H82A H 0.6162 0.0917 0.3342 0.084 Uiso 1 1 calc R . .
H82B H 0.5377 0.1318 0.2974 0.084 Uiso 1 1 calc R . .
H82C H 0.5779 0.1632 0.3436 0.084 Uiso 1 1 calc R . .
N83 N 1.2034(4) 0.23915(18) 0.24385(11) 0.0290(9) Uani 1 1 d . . .
C84 C 1.2993(5) 0.2452(3) 0.22874(17) 0.0540(16) Uani 1 1 d . . .
C85 C 1.4271(6) 0.2529(6) 0.2094(3) 0.141(4) Uani 1 1 d . . .
H85A H 1.4779 0.2847 0.2259 0.212 Uiso 1 1 calc R . .
H85B H 1.4146 0.2663 0.1789 0.212 Uiso 1 1 calc R . .
H85C H 1.4740 0.2127 0.2106 0.212 Uiso 1 1 calc R . .
N86 N 0.2430(10) 0.3868(4) 0.1764(3) 0.157(4) Uani 1 1 d . . .
C87 C 0.2636(15) 0.4153(5) 0.2069(4) 0.171(6) Uani 1 1 d . . .
C88 C 0.2669(10) 0.4512(4) 0.2441(3) 0.127(4) Uani 1 1 d . . .
H88A H 0.3245 0.4874 0.2403 0.191 Uiso 1 1 calc R . .
H88B H 0.3001 0.4258 0.2689 0.191 Uiso 1 1 calc R . .
H88C H 0.1787 0.4660 0.2497 0.191 Uiso 1 1 calc R . .
N89 N 0.5865(5) 0.4942(2) 0.24866(15) 0.0687(16) Uani 1 1 d . . .
C90 C 0.6558(6) 0.4770(3) 0.27666(19) 0.0530(15) Uani 1 1 d . . .
C91 C 0.7430(5) 0.4546(2) 0.31133(16) 0.0484(14) Uani 1 1 d . . .
H91A H 0.7008 0.4205 0.3270 0.073 Uiso 1 1 calc R . .
H91B H 0.7642 0.4891 0.3316 0.073 Uiso 1 1 calc R . .
H91C H 0.8234 0.4389 0.2989 0.073 Uiso 1 1 calc R . .
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'
Cl Cl 0.1484 0.1585 '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
N23 Zn N62 94.35(13) . 2_745 ?
N23 Zn N30 174.20(13) . 2_655 ?
N62 Zn N30 91.14(12) 2_745 2_655 ?
N23 Zn N55 89.57(13) . . ?
N62 Zn N55 176.05(13) 2_745 . ?
N30 Zn N55 84.92(13) 2_655 . ?
N23 Zn N80 88.64(13) . . ?
N62 Zn N80 90.03(13) 2_745 . ?
N30 Zn N80 93.22(13) 2_655 . ?
N55 Zn N80 90.51(13) . . ?
N23 Zn N83 86.79(13) . . ?
N62 Zn N83 88.32(13) 2_745 . ?
N30 Zn N83 91.52(13) 2_655 . ?
N55 Zn N83 91.46(13) . . ?
N80 Zn N83 175.01(14) . . ?
C5 N1 N2 112.2(3) . . ?
C19 N2 N1 112.0(3) . . ?
C6 N3 N4 112.2(3) . . ?
C26 N4 N3 111.2(4) . . ?
N1 C5 C7 118.6(4) . . ?
N1 C5 C6 121.3(4) . . ?
C7 C5 C6 119.9(4) . . ?
N3 C6 C13 119.0(4) . . ?
N3 C6 C5 122.2(4) . . ?
C13 C6 C5 118.8(4) . . ?
C12 C7 C8 118.5(4) . . ?
C12 C7 C5 121.0(4) . . ?
C8 C7 C5 120.5(4) . . ?
C9 C8 C7 119.5(5) . . ?
C10 C9 C8 120.7(5) . . ?
C11 C10 C9 119.6(5) . . ?
C10 C11 C12 120.4(5) . . ?
C7 C12 C11 121.3(4) . . ?
C18 C13 C14 118.5(4) . . ?
C18 C13 C6 120.3(4) . . ?
C14 C13 C6 121.2(4) . . ?
C15 C14 C13 119.9(4) . . ?
C14 C15 C16 120.5(4) . . ?
C17 C16 C15 120.0(4) . . ?
C16 C17 C18 120.4(4) . . ?
C17 C18 C13 120.7(4) . . ?
N2 C19 C20 119.9(4) . . ?
C21 C20 C25 117.6(4) . . ?
C21 C20 C19 120.1(4) . . ?
C25 C20 C19 122.2(4) . . ?
C22 C21 C20 119.1(4) . . ?
N23 C22 C21 123.3(4) . . ?
C22 N23 C24 117.1(4) . . ?
C22 N23 Zn 121.7(3) . . ?
C24 N23 Zn 121.1(3) . . ?
C25 C24 N23 122.9(4) . . ?
C24 C25 C20 120.0(4) . . ?
N4 C26 C27 119.7(4) . . ?
C28 C27 C32 117.5(4) . . ?
C28 C27 C26 120.7(4) . . ?
C32 C27 C26 121.8(4) . . ?
C29 C28 C27 120.1(4) . . ?
N30 C29 C28 123.0(4) . . ?
C29 N30 C31 116.9(4) . . ?
C29 N30 Zn 122.5(3) . 2_645 ?
C31 N30 Zn 120.2(3) . 2_645 ?
N30 C31 C32 123.2(4) . . ?
C31 C32 C27 119.3(4) . . ?
C37 N33 N34 110.5(4) . . ?
C51 N34 N33 114.2(4) . . ?
C38 N35 N36 112.4(3) . . ?
C58 N36 N35 111.8(4) . . ?
N33 C37 C45 119.7(4) . . ?
N33 C37 C38 120.9(4) . . ?
C45 C37 C38 119.4(4) . . ?
N35 C38 C39 118.5(4) . . ?
N35 C38 C37 124.0(4) . . ?
C39 C38 C37 117.4(4) . . ?
C44 C39 C40 118.7(4) . . ?
C44 C39 C38 120.9(4) . . ?
C40 C39 C38 120.4(4) . . ?
C41 C40 C39 120.0(4) . . ?
C42 C41 C40 121.2(4) . . ?
C41 C42 C43 119.7(4) . . ?
C42 C43 C44 120.1(5) . . ?
C43 C44 C39 120.3(4) . . ?
C50 C45 C46 119.1(4) . . ?
C50 C45 C37 121.6(4) . . ?
C46 C45 C37 119.3(4) . . ?
C45 C46 C47 120.2(5) . . ?
C48 C47 C46 120.4(5) . . ?
C47 C48 C49 119.1(5) . . ?
C50 C49 C48 120.7(5) . . ?
C49 C50 C45 120.5(5) . . ?
N34 C51 C52 119.4(4) . . ?
C53 C52 C57 117.9(4) . . ?
C53 C52 C51 121.5(4) . . ?
C57 C52 C51 120.4(4) . . ?
C54 C53 C52 118.9(5) . . ?
N55 C54 C53 124.2(5) . . ?
C54 N55 C56 116.8(4) . . ?
C54 N55 Zn 121.2(3) . . ?
C56 N55 Zn 121.2(3) . . ?
N55 C56 C57 122.7(4) . . ?
C56 C57 C52 119.4(5) . . ?
N36 C58 C59 121.7(4) . . ?
C64 C59 C60 116.8(4) . . ?
C64 C59 C58 120.4(4) . . ?
C60 C59 C58 122.8(4) . . ?
C61 C60 C59 120.2(4) . . ?
N62 C61 C60 123.1(4) . . ?
C63 N62 C61 116.7(3) . . ?
C63 N62 Zn 122.4(3) . 2_755 ?
C61 N62 Zn 120.9(3) . 2_755 ?
N62 C63 C64 123.4(4) . . ?
C63 C64 C59 119.7(4) . . ?
O69 Cl65 O66' 110.6(10) . . ?
O69 Cl65 O67 115.9(7) . . ?
O66' Cl65 O67 110.3(9) . . ?
O69 Cl65 O68' 132.9(7) . . ?
O66' Cl65 O68' 115.0(8) . . ?
O67 Cl65 O68' 35.7(4) . . ?
O69 Cl65 O66 107.5(6) . . ?
O66' Cl65 O66 4.1(11) . . ?
O67 Cl65 O66 110.0(6) . . ?
O68' Cl65 O66 117.4(6) . . ?
O69 Cl65 O69' 55.2(6) . . ?
O66' Cl65 O69' 113.0(7) . . ?
O67 Cl65 O69' 135.8(6) . . ?
O68' Cl65 O69' 113.3(6) . . ?
O66 Cl65 O69' 113.7(5) . . ?
O69 Cl65 O68 112.3(6) . . ?
O66' Cl65 O68 100.3(8) . . ?
O67 Cl65 O68 106.4(4) . . ?
O68' Cl65 O68 70.7(5) . . ?
O66 Cl65 O68 104.1(5) . . ?
O69' Cl65 O68 57.5(5) . . ?
O69 Cl65 O67' 49.9(6) . . ?
O66' Cl65 O67' 107.5(7) . . ?
O67 Cl65 O67' 71.8(6) . . ?
O68' Cl65 O67' 103.8(6) . . ?
O66 Cl65 O67' 103.5(7) . . ?
O69' Cl65 O67' 102.8(6) . . ?
O68 Cl65 O67' 151.0(6) . . ?
O74 Cl70 O72 121.5(6) . . ?
O74 Cl70 O73 104.9(7) . . ?
O72 Cl70 O73 107.2(5) . . ?
O74 Cl70 O71 104.7(4) . . ?
O72 Cl70 O71 106.1(4) . . ?
O73 Cl70 O71 112.5(7) . . ?
O73' Cl70' O74 125.3(10) . . ?
C78 O75 C76 124.8(10) . . ?
C77 C76 O75 113.4(12) . . ?
O75 C78 C79 117.9(9) . . ?
C81 N80 Zn 177.2(4) . . ?
N80 C81 C82 178.0(6) . . ?
C84 N83 Zn 169.6(5) . . ?
N83 C84 C85 179.1(7) . . ?
N86 C87 C88 170.6(18) . . ?
N89 C90 C91 179.0(6) . . ?
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
Zn N23 2.124(3) . ?
Zn N62 2.150(3) 2_745 ?
Zn N30 2.172(3) 2_655 ?
Zn N55 2.203(3) . ?
Zn N80 2.212(4) . ?
Zn N83 2.245(4) . ?
N1 C5 1.287(5) . ?
N1 N2 1.406(5) . ?
N2 C19 1.268(5) . ?
N3 C6 1.290(5) . ?
N3 N4 1.414(5) . ?
N4 C26 1.278(5) . ?
C5 C7 1.477(6) . ?
C5 C6 1.515(6) . ?
C6 C13 1.471(6) . ?
C7 C12 1.371(6) . ?
C7 C8 1.396(6) . ?
C8 C9 1.395(7) . ?
C9 C10 1.375(7) . ?
C10 C11 1.358(7) . ?
C11 C12 1.383(6) . ?
C13 C18 1.387(6) . ?
C13 C14 1.410(6) . ?
C14 C15 1.380(6) . ?
C15 C16 1.381(6) . ?
C16 C17 1.367(6) . ?
C17 C18 1.385(6) . ?
C19 C20 1.478(6) . ?
C20 C21 1.390(6) . ?
C20 C25 1.389(6) . ?
C21 C22 1.372(6) . ?
C22 N23 1.345(5) . ?
N23 C24 1.352(5) . ?
C24 C25 1.358(6) . ?
C26 C27 1.469(6) . ?
C27 C28 1.372(6) . ?
C27 C32 1.389(6) . ?
C28 C29 1.378(6) . ?
C29 N30 1.329(5) . ?
N30 C31 1.355(5) . ?
N30 Zn 2.172(3) 2_645 ?
C31 C32 1.370(6) . ?
N33 C37 1.286(5) . ?
N33 N34 1.418(5) . ?
N34 C51 1.263(6) . ?
N35 C38 1.295(5) . ?
N35 N36 1.412(5) . ?
N36 C58 1.272(5) . ?
C37 C45 1.473(6) . ?
C37 C38 1.510(6) . ?
C38 C39 1.476(6) . ?
C39 C44 1.394(6) . ?
C39 C40 1.393(6) . ?
C40 C41 1.386(6) . ?
C41 C42 1.367(6) . ?
C42 C43 1.380(7) . ?
C43 C44 1.393(6) . ?
C45 C50 1.381(6) . ?
C45 C46 1.395(6) . ?
C46 C47 1.391(7) . ?
C47 C48 1.386(7) . ?
C48 C49 1.385(7) . ?
C49 C50 1.387(6) . ?
C51 C52 1.472(6) . ?
C52 C53 1.379(6) . ?
C52 C57 1.392(6) . ?
C53 C54 1.370(6) . ?
C54 N55 1.340(6) . ?
N55 C56 1.341(5) . ?
C56 C57 1.382(6) . ?
C58 C59 1.466(6) . ?
C59 C64 1.392(6) . ?
C59 C60 1.398(6) . ?
C60 C61 1.367(6) . ?
C61 N62 1.364(5) . ?
N62 C63 1.337(5) . ?
N62 Zn 2.150(3) 2_755 ?
C63 C64 1.390(6) . ?
Cl65 O69 1.367(8) . ?
Cl65 O66' 1.367(11) . ?
Cl65 O67 1.369(8) . ?
Cl65 O68' 1.384(8) . ?
Cl65 O66 1.434(8) . ?
Cl65 O69' 1.438(7) . ?
Cl65 O68 1.478(6) . ?
Cl65 O67' 1.521(8) . ?
Cl70 O74 1.346(7) . ?
Cl70 O72 1.360(5) . ?
Cl70 O73 1.474(10) . ?
Cl70 O71 1.499(5) . ?
Cl70' O73' 1.323(12) . ?
O75 C78 1.263(10) . ?
O75 C76 1.623(15) . ?
C76 C77 1.470(17) . ?
C78 C79 1.514(13) . ?
N80 C81 1.126(5) . ?
C81 C82 1.455(7) . ?
N83 C84 1.111(6) . ?
C84 C85 1.467(8) . ?
N86 C87 1.125(11) . ?
C87 C88 1.369(13) . ?
N89 C90 1.149(6) . ?
C90 C91 1.440(7) . ?
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
C5 N1 N2 C19 179.3(4) . . . . ?
C6 N3 N4 C26 170.6(4) . . . . ?
N2 N1 C5 C7 -179.1(3) . . . . ?
N2 N1 C5 C6 4.8(5) . . . . ?
N4 N3 C6 C13 -179.9(3) . . . . ?
N4 N3 C6 C5 0.6(5) . . . . ?
N1 C5 C6 N3 -90.3(5) . . . . ?
C7 C5 C6 N3 93.6(5) . . . . ?
N1 C5 C6 C13 90.2(5) . . . . ?
C7 C5 C6 C13 -85.9(5) . . . . ?
N1 C5 C7 C12 -169.1(4) . . . . ?
C6 C5 C7 C12 7.1(6) . . . . ?
N1 C5 C7 C8 8.8(6) . . . . ?
C6 C5 C7 C8 -175.0(4) . . . . ?
C12 C7 C8 C9 1.2(7) . . . . ?
C5 C7 C8 C9 -176.8(5) . . . . ?
C7 C8 C9 C10 -1.4(8) . . . . ?
C8 C9 C10 C11 0.3(8) . . . . ?
C9 C10 C11 C12 1.1(8) . . . . ?
C8 C7 C12 C11 0.2(7) . . . . ?
C5 C7 C12 C11 178.1(4) . . . . ?
C10 C11 C12 C7 -1.3(7) . . . . ?
N3 C6 C13 C18 -170.4(4) . . . . ?
C5 C6 C13 C18 9.1(6) . . . . ?
N3 C6 C13 C14 9.2(6) . . . . ?
C5 C6 C13 C14 -171.3(4) . . . . ?
C18 C13 C14 C15 1.7(6) . . . . ?
C6 C13 C14 C15 -177.9(4) . . . . ?
C13 C14 C15 C16 -0.7(7) . . . . ?
C14 C15 C16 C17 -0.1(7) . . . . ?
C15 C16 C17 C18 -0.1(6) . . . . ?
C16 C17 C18 C13 1.1(6) . . . . ?
C14 C13 C18 C17 -1.9(6) . . . . ?
C6 C13 C18 C17 177.7(4) . . . . ?
N1 N2 C19 C20 -177.9(4) . . . . ?
N2 C19 C20 C21 -174.3(4) . . . . ?
N2 C19 C20 C25 9.6(7) . . . . ?
C25 C20 C21 C22 -2.1(7) . . . . ?
C19 C20 C21 C22 -178.4(4) . . . . ?
C20 C21 C22 N23 2.3(7) . . . . ?
C21 C22 N23 C24 -1.0(6) . . . . ?
C21 C22 N23 Zn -176.6(3) . . . . ?
N62 Zn N23 C22 -45.4(3) 2_745 . . . ?
N30 Zn N23 C22 115.9(12) 2_655 . . . ?
N55 Zn N23 C22 134.1(3) . . . . ?
N80 Zn N23 C22 -135.3(3) . . . . ?
N83 Zn N23 C22 42.7(3) . . . . ?
N62 Zn N23 C24 139.2(3) 2_745 . . . ?
N30 Zn N23 C24 -59.5(14) 2_655 . . . ?
N55 Zn N23 C24 -41.3(3) . . . . ?
N80 Zn N23 C24 49.3(3) . . . . ?
N83 Zn N23 C24 -132.8(3) . . . . ?
C22 N23 C24 C25 -0.4(6) . . . . ?
Zn N23 C24 C25 175.2(3) . . . . ?
N23 C24 C25 C20 0.6(7) . . . . ?
C21 C20 C25 C24 0.7(7) . . . . ?
C19 C20 C25 C24 176.9(4) . . . . ?
N3 N4 C26 C27 -179.2(3) . . . . ?
N4 C26 C27 C28 -176.3(4) . . . . ?
N4 C26 C27 C32 4.8(6) . . . . ?
C32 C27 C28 C29 0.5(6) . . . . ?
C26 C27 C28 C29 -178.4(4) . . . . ?
C27 C28 C29 N30 0.3(7) . . . . ?
C28 C29 N30 C31 -1.1(6) . . . . ?
C28 C29 N30 Zn 171.4(3) . . . 2_645 ?
C29 N30 C31 C32 1.1(6) . . . . ?
Zn N30 C31 C32 -171.6(3) 2_645 . . . ?
N30 C31 C32 C27 -0.3(7) . . . . ?
C28 C27 C32 C31 -0.5(6) . . . . ?
C26 C27 C32 C31 178.4(4) . . . . ?
C37 N33 N34 C51 -169.8(4) . . . . ?
C38 N35 N36 C58 159.9(4) . . . . ?
N34 N33 C37 C45 -175.7(3) . . . . ?
N34 N33 C37 C38 5.9(5) . . . . ?
N36 N35 C38 C39 -179.4(3) . . . . ?
N36 N35 C38 C37 -2.7(6) . . . . ?
N33 C37 C38 N35 -91.4(5) . . . . ?
C45 C37 C38 N35 90.2(5) . . . . ?
N33 C37 C38 C39 85.3(5) . . . . ?
C45 C37 C38 C39 -93.1(5) . . . . ?
N35 C38 C39 C44 25.0(6) . . . . ?
C37 C38 C39 C44 -151.9(4) . . . . ?
N35 C38 C39 C40 -154.5(4) . . . . ?
C37 C38 C39 C40 28.7(6) . . . . ?
C44 C39 C40 C41 -1.2(7) . . . . ?
C38 C39 C40 C41 178.2(4) . . . . ?
C39 C40 C41 C42 0.1(7) . . . . ?
C40 C41 C42 C43 0.8(7) . . . . ?
C41 C42 C43 C44 -0.6(7) . . . . ?
C42 C43 C44 C39 -0.5(7) . . . . ?
C40 C39 C44 C43 1.4(7) . . . . ?
C38 C39 C44 C43 -178.1(4) . . . . ?
N33 C37 C45 C50 1.2(6) . . . . ?
C38 C37 C45 C50 179.6(4) . . . . ?
N33 C37 C45 C46 -178.4(4) . . . . ?
C38 C37 C45 C46 0.0(6) . . . . ?
C50 C45 C46 C47 2.0(7) . . . . ?
C37 C45 C46 C47 -178.4(5) . . . . ?
C45 C46 C47 C48 -0.3(8) . . . . ?
C46 C47 C48 C49 -1.6(9) . . . . ?
C47 C48 C49 C50 1.7(8) . . . . ?
C48 C49 C50 C45 0.0(7) . . . . ?
C46 C45 C50 C49 -1.9(7) . . . . ?
C37 C45 C50 C49 178.5(4) . . . . ?
N33 N34 C51 C52 -175.2(4) . . . . ?
N34 C51 C52 C53 9.1(7) . . . . ?
N34 C51 C52 C57 -174.6(4) . . . . ?
C57 C52 C53 C54 -1.2(7) . . . . ?
C51 C52 C53 C54 175.2(4) . . . . ?
C52 C53 C54 N55 -1.3(8) . . . . ?
C53 C54 N55 C56 3.0(7) . . . . ?
C53 C54 N55 Zn -166.5(4) . . . . ?
N23 Zn N55 C54 -70.7(3) . . . . ?
N62 Zn N55 C54 102.9(19) 2_745 . . . ?
N30 Zn N55 C54 107.5(3) 2_655 . . . ?
N80 Zn N55 C54 -159.3(3) . . . . ?
N83 Zn N55 C54 16.1(3) . . . . ?
N23 Zn N55 C56 120.3(3) . . . . ?
N62 Zn N55 C56 -66(2) 2_745 . . . ?
N30 Zn N55 C56 -61.5(3) 2_655 . . . ?
N80 Zn N55 C56 31.7(3) . . . . ?
N83 Zn N55 C56 -152.9(3) . . . . ?
C54 N55 C56 C57 -2.2(6) . . . . ?
Zn N55 C56 C57 167.3(3) . . . . ?
N55 C56 C57 C52 -0.2(7) . . . . ?
C53 C52 C57 C56 1.9(7) . . . . ?
C51 C52 C57 C56 -174.5(4) . . . . ?
N35 N36 C58 C59 178.5(3) . . . . ?
N36 C58 C59 C64 167.9(4) . . . . ?
N36 C58 C59 C60 -12.0(6) . . . . ?
C64 C59 C60 C61 -1.6(6) . . . . ?
C58 C59 C60 C61 178.3(4) . . . . ?
C59 C60 C61 N62 0.3(6) . . . . ?
C60 C61 N62 C63 0.4(6) . . . . ?
C60 C61 N62 Zn -178.9(3) . . . 2_755 ?
C61 N62 C63 C64 0.3(6) . . . . ?
Zn N62 C63 C64 179.6(3) 2_755 . . . ?
N62 C63 C64 C59 -1.7(7) . . . . ?
C60 C59 C64 C63 2.2(6) . . . . ?
C58 C59 C64 C63 -177.7(4) . . . . ?
C78 O75 C76 C77 60.8(18) . . . . ?
C76 O75 C78 C79 176.3(10) . . . . ?
N23 Zn N80 C81 173(8) . . . . ?
N62 Zn N80 C81 78(8) 2_745 . . . ?
N30 Zn N80 C81 -13(8) 2_655 . . . ?
N55 Zn N80 C81 -98(8) . . . . ?
N83 Zn N80 C81 149(7) . . . . ?
Zn N80 C81 C82 21(21) . . . . ?
N23 Zn N83 C84 -24(2) . . . . ?
N62 Zn N83 C84 71(2) 2_745 . . . ?
N30 Zn N83 C84 162(2) 2_655 . . . ?
N55 Zn N83 C84 -113(2) . . . . ?
N80 Zn N83 C84 0(3) . . . . ?
Zn N83 C84 C85 -89(64) . . . . ?
