#------------------------------------------------------------------------------
#$Date: 2017-02-04 16:01:53 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191661 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/14/7041471.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_7041471
loop_
_publ_author_name
'Liang, Zhijie'
'Wang, Ke'
'Zhang, Dongdi'
'Ma, Pengtao'
'Niu, Jingyang'
'Wang, Jingping'
_publ_section_title
;
 {Fe3Nb25} cluster based on an Fe-centred Keggin unit.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1368
_journal_page_last               1371
_journal_paper_doi               10.1039/c6dt04223f
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C57 H39 N5 O9 Zn2,4(C3 H7 N O),2(C2 H3 N)'
_chemical_formula_sum            'C73 H73 N11 O13 Zn2'
_chemical_formula_weight         1443.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2016-12-10 deposited with the CCDC.
2016-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.088(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.525(7)
_cell_length_b                   17.373(7)
_cell_length_c                   23.693(10)
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.951
_cell_measurement_theta_min      2.459
_cell_volume                     6817(5)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       'SMART (Bruker AXS, 2000)'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'SHELXTL Ver.6.10,(Sheldrick, 2000)'
_computing_publication_material  diamond
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXTL Ver.6.10,(Sheldrick, 2000)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0937
_diffrn_reflns_av_unetI/netI     0.0715
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            74090
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.727
_exptl_absorpt_coefficient_mu    0.756
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_description       block
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.303
_refine_diff_density_min         -1.412
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         11989
_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      1.365
_refine_ls_R_factor_all          0.1360
_refine_ls_R_factor_gt           0.0905
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0833P)²+27.1464P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2077
_refine_ls_wR_factor_ref         0.2328
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7720
_reflns_number_total             11989
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt04223f2.cif
_cod_data_source_block           1483529
_cod_depositor_comments
'Adding full bibliography for 7041469--7041645.cif.'
_cod_database_code               7041471
_shelx_shelxl_version_number     2016/6
_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.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Zn1 Zn 0.50449(4) 0.08481(3) 1.00173(3) 0.0342(2) Uani 1 1 d . .
Zn2 Zn -0.11219(5) 0.97808(5) 0.77680(4) 0.0532(3) Uani 1 1 d . U
C2 C -0.2285(6) 0.9344(6) 0.8367(5) 0.098(3) Uani 1 1 d . U
H2 H -0.214689 0.981534 0.855907 0.118 Uiso 1 1 calc R U
C3 C -0.2117(7) 0.8453(6) 0.7795(6) 0.117(3) Uani 1 1 d . U
H3 H -0.183329 0.825307 0.755849 0.141 Uiso 1 1 calc R U
C4 C -0.1738(6) 0.9728(7) 0.6629(4) 0.0866(12) Uani 1 1 d D U
C5 C -0.2143(6) 0.9896(7) 0.5964(4) 0.0870(15) Uani 1 1 d D U
C6 C -0.2247(6) 1.0648(8) 0.5775(6) 0.122(4) Uani 1 1 d . .
H6 H -0.211657 1.104882 0.605039 0.146 Uiso 1 1 calc R U
C7 C -0.2564(7) 1.0810(8) 0.5135(5) 0.119(4) Uani 1 1 d . .
H7 H -0.261136 1.131494 0.499623 0.143 Uiso 1 1 calc R U
C8 C -0.2787(5) 1.0222(7) 0.4751(4) 0.086(3) Uani 1 1 d . .
C9 C -0.2651(6) 0.9492(9) 0.4994(5) 0.119(4) Uani 1 1 d . .
H9 H -0.276842 0.907132 0.473715 0.143 Uiso 1 1 calc R U
C10 C -0.2350(6) 0.9362(10) 0.5595(5) 0.128(5) Uani 1 1 d . .
H10 H -0.229908 0.885759 0.573282 0.154 Uiso 1 1 calc R U
C11 C 0.0396(5) 0.8976(5) 0.8451(4) 0.079(3) Uani 1 1 d . .
H11 H 0.024569 0.913779 0.877347 0.095 Uiso 1 1 calc R U
C12 C 0.1091(5) 0.8549(5) 0.8573(4) 0.079(3) Uani 1 1 d . .
H12 H 0.139318 0.843545 0.896575 0.094 Uiso 1 1 calc R U
C13 C 0.1337(4) 0.8292(4) 0.8114(3) 0.0480(17) Uani 1 1 d . .
C14 C 0.0857(5) 0.8513(7) 0.7551(4) 0.103(4) Uani 1 1 d . .
H14 H 0.099511 0.836913 0.721887 0.123 Uiso 1 1 calc R U
C15 C 0.0172(6) 0.8946(7) 0.7477(5) 0.102(4) Uani 1 1 d . .
H15 H -0.013706 0.908536 0.709121 0.123 Uiso 1 1 calc R U
C16 C 0.2077(4) 0.7827(3) 0.8215(3) 0.0441(16) Uani 1 1 d . .
C17 C 0.2384(4) 0.7373(4) 0.8714(3) 0.0533(18) Uani 1 1 d . .
H17 H 0.211566 0.735567 0.899346 0.064 Uiso 1 1 calc R U
C18 C 0.3068(4) 0.6948(4) 0.8810(3) 0.0533(18) Uani 1 1 d . .
H18 H 0.325819 0.664482 0.915147 0.064 Uiso 1 1 calc R U
C19 C 0.3482(4) 0.6964(3) 0.8403(3) 0.0446(17) Uani 1 1 d . .
C20 C 0.3187(4) 0.7410(4) 0.7905(3) 0.0549(19) Uani 1 1 d . .
H20 H 0.346021 0.743314 0.762889 0.066 Uiso 1 1 calc R U
C21 C 0.2487(4) 0.7826(4) 0.7810(3) 0.058(2) Uani 1 1 d . .
H21 H 0.228656 0.811389 0.746160 0.070 Uiso 1 1 calc R U
C22 C 0.4889(4) 0.6978(3) 0.8429(3) 0.0413(16) Uani 1 1 d . .
C23 C 0.5051(4) 0.7717(3) 0.8649(3) 0.0464(17) Uani 1 1 d . .
H23 H 0.472128 0.794128 0.884167 0.056 Uiso 1 1 calc R U
C24 C 0.5686(4) 0.8123(4) 0.8589(3) 0.0510(18) Uani 1 1 d . .
H24 H 0.579215 0.861600 0.874868 0.061 Uiso 1 1 calc R U
C25 C 0.6174(4) 0.7808(4) 0.8294(3) 0.0457(16) Uani 1 1 d . .
C26 C 0.6004(4) 0.7070(4) 0.8073(4) 0.057(2) Uani 1 1 d . .
H26 H 0.633085 0.684576 0.787821 0.068 Uiso 1 1 calc R U
C27 C 0.5368(5) 0.6658(4) 0.8132(4) 0.060(2) Uani 1 1 d . .
H27 H 0.526102 0.616474 0.797297 0.072 Uiso 1 1 calc R U
C28 C 0.6859(5) 0.8251(4) 0.8216(4) 0.071(2) Uani 1 1 d . U
C29 C 0.7103(6) 0.8918(6) 0.8467(5) 0.101(3) Uani 1 1 d . U
H29 H 0.685239 0.911705 0.872585 0.121 Uiso 1 1 calc R U
C30 C 0.7259(7) 0.8002(6) 0.7871(6) 0.116(3) Uani 1 1 d . U
H30 H 0.713058 0.753007 0.767849 0.140 Uiso 1 1 calc R U
C31 C 0.3712(4) 0.5280(4) 0.8594(3) 0.0512(18) Uani 1 1 d . .
H31 H 0.320618 0.542374 0.833809 0.061 Uiso 1 1 calc R U
C32 C 0.4341(4) 0.5807(3) 0.8736(3) 0.0451(16) Uani 1 1 d . .
C33 C 0.5094(4) 0.5571(3) 0.9111(3) 0.0508(18) Uani 1 1 d . .
H33 H 0.552307 0.591638 0.921391 0.061 Uiso 1 1 calc R U
C34 C 0.5209(4) 0.4843(3) 0.9327(3) 0.0474(17) Uani 1 1 d . .
H34 H 0.572042 0.469736 0.957393 0.057 Uiso 1 1 calc R U
C35 C 0.4582(4) 0.4304(3) 0.9191(3) 0.0415(16) Uani 1 1 d . .
C36 C 0.3829(4) 0.4551(3) 0.8826(3) 0.0497(18) Uani 1 1 d . .
H36 H 0.339372 0.421387 0.873691 0.060 Uiso 1 1 calc R U
C37 C 0.4720(4) 0.3514(3) 0.9435(3) 0.0395(15) Uani 1 1 d . .
C38 C 0.4118(4) 0.3104(3) 0.9551(3) 0.0518(18) Uani 1 1 d . .
H38 H 0.361506 0.332842 0.948661 0.062 Uiso 1 1 calc R U
C39 C 0.4260(4) 0.2360(3) 0.9764(3) 0.0528(19) Uani 1 1 d . .
H39 H 0.384266 0.209492 0.983992 0.063 Uiso 1 1 calc R U
C40 C 0.5548(4) 0.2405(4) 0.9763(3) 0.0535(19) Uani 1 1 d . .
H40 H 0.605080 0.217361 0.984192 0.064 Uiso 1 1 calc R U
C41 C 0.5450(4) 0.3139(4) 0.9549(4) 0.059(2) Uani 1 1 d . .
H41 H 0.587897 0.339017 0.947967 0.071 Uiso 1 1 calc R U
C42 C 0.5537(4) 0.0035(4) 1.1142(3) 0.0407(15) Uani 1 1 d . .
C43 C 0.5836(4) -0.0016(4) 1.1807(3) 0.0495(17) Uani 1 1 d . .
C44 C 0.6098(5) 0.0634(4) 1.2158(4) 0.063(2) Uani 1 1 d . .
H44 H 0.607995 0.110910 1.197326 0.075 Uiso 1 1 calc R U
C45 C 0.6380(6) 0.0594(5) 1.2763(4) 0.074(2) Uani 1 1 d . .
H45 H 0.656782 0.103743 1.298504 0.089 Uiso 1 1 calc R U
C46 C 0.6392(5) -0.0110(5) 1.3060(4) 0.063(2) Uani 1 1 d . .
C47 C 0.6132(6) -0.0745(5) 1.2707(4) 0.088(3) Uani 1 1 d . .
H47 H 0.614206 -0.121991 1.289026 0.106 Uiso 1 1 calc R U
C48 C 0.5860(6) -0.0711(5) 1.2102(4) 0.086(3) Uani 1 1 d . .
H48 H 0.568793 -0.115906 1.188194 0.103 Uiso 1 1 calc R U
C49 C 0.6680(6) -0.0189(6) 1.3704(4) 0.078(3) Uani 1 1 d . .
H49 H 0.669606 -0.068679 1.385237 0.094 Uiso 1 1 calc R U
C50 C 0.6919(5) 0.0358(6) 1.4101(4) 0.080(3) Uani 1 1 d . .
H50 H 0.690200 0.086266 1.396598 0.096 Uiso 1 1 calc R U
C51 C 0.6458(3) -0.0032(4) 0.9976(3) 0.0416(15) Uani 1 1 d . .
C52 C 0.7317(3) -0.0074(4) 0.9981(3) 0.0447(16) Uani 1 1 d . .
C53 C 0.7723(4) 0.0577(5) 0.9920(4) 0.065(2) Uani 1 1 d . .
H53 H 0.746685 0.105330 0.987470 0.078 Uiso 1 1 calc R U
C54 C 0.8518(5) 0.0528(6) 0.9925(4) 0.079(3) Uani 1 1 d . .
H54 H 0.878474 0.097055 0.987167 0.095 Uiso 1 1 calc R U
C55 C 0.8916(4) -0.0171(5) 1.0010(4) 0.072(2) Uani 1 1 d . .
C56 C 0.8501(5) -0.0805(6) 1.0071(5) 0.091(3) Uani 1 1 d . .
H56 H 0.875700 -0.128091 1.012014 0.110 Uiso 1 1 calc R U
C57 C 0.7713(4) -0.0770(5) 1.0062(4) 0.075(3) Uani 1 1 d . .
H57 H 0.744867 -0.121599 1.011167 0.090 Uiso 1 1 calc R U
C58 C 0.9771(5) -0.0253(6) 1.0032(5) 0.091(3) Uani 1 1 d . .
H58 H 0.998614 -0.074704 1.010177 0.109 Uiso 1 1 calc R U
N1 N 0.4960(3) 0.2004(2) 0.9865(2) 0.0376(12) Uani 1 1 d . .
N2 N 0.4222(3) 0.6562(3) 0.8502(3) 0.0506(15) Uani 1 1 d . .
N3 N -0.0070(3) 0.9173(3) 0.7918(3) 0.0582(16) Uani 1 1 d . .
N4 N -0.1906(4) 0.9121(4) 0.8027(4) 0.0737(18) Uani 1 1 d . U
O1 O 0.6170(3) 0.0623(3) 0.9987(2) 0.0581(13) Uani 1 1 d . .
O2 O 0.5471(3) 0.0673(2) 1.0908(2) 0.0530(12) Uani 1 1 d . .
O3 O 0.3897(2) 0.0651(3) 1.0038(2) 0.0603(14) Uani 1 1 d . .
O4 O 0.4618(3) 0.0592(3) 0.9130(2) 0.0625(14) Uani 1 1 d . .
O5 O -0.1560(4) 1.0211(4) 0.6964(3) 0.0806(9) Uani 1 1 d . U
O6 O -0.1645(4) 0.9037(4) 0.6783(3) 0.1060(16) Uani 1 1 d . U
O7 O -0.1642(5) 1.1081(4) 0.8146(4) 0.1286(14) Uani 1 1 d . U
O8 O -0.0600(5) 1.0568(4) 0.8360(3) 0.1154(9) Uani 1 1 d . U
N5 N -0.0828(7) 1.1096(6) 0.8443(5) 0.1213(11) Uani 1 1 d . U
O9 O -0.0581(5) 1.1615(4) 0.8778(4) 0.1365(18) Uani 1 1 d . U
N6 N 0.3093(7) 0.6461(9) 0.6539(5) 0.119(3) Uani 1 1 d . .
C59 C 0.341(2) 0.7027(16) 0.6420(10) 0.31(2) Uani 1 1 d . .
H59 H 0.395381 0.703974 0.644167 0.377 Uiso 1 1 calc R U
O10 O 0.2873(9) 0.7686(8) 0.6240(7) 0.218(7) Uani 1 1 d . .
C60 C 0.2304(12) 0.6525(17) 0.6507(8) 0.275(14) Uani 1 1 d . .
H60A H 0.226146 0.645885 0.689799 0.412 Uiso 1 1 calc R U
H60B H 0.199071 0.613674 0.624411 0.412 Uiso 1 1 calc R U
H60C H 0.210479 0.702499 0.635663 0.412 Uiso 1 1 calc R U
C61 C 0.3417(17) 0.5775(12) 0.6710(9) 0.302(17) Uani 1 1 d . .
H61A H 0.389671 0.571992 0.660189 0.452 Uiso 1 1 calc R U
H61B H 0.303678 0.538145 0.651588 0.452 Uiso 1 1 calc R U
H61C H 0.355219 0.572565 0.713483 0.452 Uiso 1 1 calc R U
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
O2 Zn1 O1 88.7(2) . .
O2 Zn1 O4 158.72(19) . .
O1 Zn1 O4 87.4(2) . .
O2 Zn1 N1 108.3(2) . .
O1 Zn1 N1 101.44(19) . .
O4 Zn1 N1 93.0(2) . .
O2 Zn1 O3 88.9(2) . .
O1 Zn1 O3 159.37(18) . .
O4 Zn1 O3 87.4(2) . .
N1 Zn1 O3 98.76(18) . .
O2 Zn1 Zn1 82.91(13) . 3_657
O1 Zn1 Zn1 81.43(13) . 3_657
O4 Zn1 Zn1 75.82(14) . 3_657
N1 Zn1 Zn1 168.38(15) . 3_657
O3 Zn1 Zn1 77.94(13) . 3_657
O5 Zn2 O8 112.0(3) . .
O5 Zn2 N4 114.9(3) . .
O8 Zn2 N4 112.4(3) . .
O5 Zn2 N3 114.2(3) . .
O8 Zn2 N3 93.0(3) . .
N4 Zn2 N3 108.4(3) . .
O5 Zn2 C4 24.5(3) . .
O8 Zn2 C4 135.9(3) . .
N4 Zn2 C4 101.8(3) . .
N3 Zn2 C4 102.1(3) . .
N4 C2 C29 123.0(9) . 1_455
N4 C2 H2 118.5 . .
C29 C2 H2 118.5 1_455 .
N4 C3 C30 125.2(9) . 1_455
N4 C3 H3 117.4 . .
C30 C3 H3 117.4 1_455 .
O5 C4 O6 122.1(9) . .
O5 C4 C5 120.7(10) . .
O6 C4 C5 117.1(10) . .
O5 C4 Zn2 46.1(5) . .
O6 C4 Zn2 76.0(5) . .
C5 C4 Zn2 166.6(9) . .
C10 C5 C6 120.1(11) . .
C10 C5 C4 120.9(11) . .
C6 C5 C4 119.0(11) . .
C5 C6 C7 119.1(11) . .
C5 C6 H6 120.5 . .
C7 C6 H6 120.5 . .
C8 C7 C6 119.0(12) . .
C8 C7 H7 120.5 . .
C6 C7 H7 120.5 . .
C7 C8 C9 116.5(10) . .
C7 C8 C50 120.8(11) . 1_464
C9 C8 C50 122.5(11) . 1_464
C10 C9 C8 122.8(14) . .
C10 C9 H9 118.6 . .
C8 C9 H9 118.6 . .
C5 C10 C9 122.3(15) . .
C5 C10 H10 118.9 . .
C9 C10 H10 118.9 . .
N3 C11 C12 125.2(8) . .
N3 C11 H11 117.4 . .
C12 C11 H11 117.4 . .
C13 C12 C11 119.8(8) . .
C13 C12 H12 120.1 . .
C11 C12 H12 120.1 . .
C12 C13 C14 115.2(7) . .
C12 C13 C16 122.5(7) . .
C14 C13 C16 122.3(7) . .
C15 C14 C13 120.4(9) . .
C15 C14 H14 119.8 . .
C13 C14 H14 119.8 . .
N3 C15 C14 124.0(9) . .
N3 C15 H15 118.0 . .
C14 C15 H15 118.0 . .
C21 C16 C17 116.9(6) . .
C21 C16 C13 121.2(6) . .
C17 C16 C13 121.9(6) . .
C18 C17 C16 122.1(7) . .
C18 C17 H17 119.0 . .
C16 C17 H17 119.0 . .
C17 C18 C19 120.3(6) . .
C17 C18 H18 119.8 . .
C19 C18 H18 119.8 . .
C20 C19 C18 118.5(6) . .
C20 C19 N2 119.2(6) . .
C18 C19 N2 122.2(6) . .
C19 C20 C21 120.4(7) . .
C19 C20 H20 119.8 . .
C21 C20 H20 119.8 . .
C16 C21 C20 121.8(7) . .
C16 C21 H21 119.1 . .
C20 C21 H21 119.1 . .
C27 C22 C23 119.0(6) . .
C27 C22 N2 121.0(6) . .
C23 C22 N2 119.9(6) . .
C24 C23 C22 121.0(6) . .
C24 C23 H23 119.5 . .
C22 C23 H23 119.5 . .
C23 C24 C25 120.6(6) . .
C23 C24 H24 119.7 . .
C25 C24 H24 119.7 . .
C26 C25 C24 117.9(6) . .
C26 C25 C28 121.0(6) . .
C24 C25 C28 121.1(6) . .
C27 C26 C25 121.9(6) . .
C27 C26 H26 119.1 . .
C25 C26 H26 119.1 . .
C26 C27 C22 119.6(6) . .
C26 C27 H27 120.2 . .
C22 C27 H27 120.2 . .
C29 C28 C30 114.4(8) . .
C29 C28 C25 123.9(7) . .
C30 C28 C25 121.7(8) . .
C28 C29 C2 123.4(9) . 1_655
C28 C29 H29 118.3 . .
C2 C29 H29 118.3 1_655 .
C28 C30 C3 119.6(9) . 1_655
C28 C30 H30 120.2 . .
C3 C30 H30 120.2 1_655 .
C36 C31 C32 120.7(6) . .
C36 C31 H31 119.7 . .
C32 C31 H31 119.7 . .
C31 C32 C33 118.3(6) . .
C31 C32 N2 120.9(6) . .
C33 C32 N2 120.8(6) . .
C34 C33 C32 120.7(6) . .
C34 C33 H33 119.7 . .
C32 C33 H33 119.7 . .
C33 C34 C35 121.9(6) . .
C33 C34 H34 119.1 . .
C35 C34 H34 119.1 . .
C36 C35 C34 116.9(5) . .
C36 C35 C37 122.1(5) . .
C34 C35 C37 121.0(6) . .
C31 C36 C35 121.5(6) . .
C31 C36 H36 119.2 . .
C35 C36 H36 119.2 . .
C38 C37 C41 116.0(6) . .
C38 C37 C35 121.5(5) . .
C41 C37 C35 122.5(5) . .
C37 C38 C39 120.1(6) . .
C37 C38 H38 120.0 . .
C39 C38 H38 120.0 . .
N1 C39 C38 123.3(6) . .
N1 C39 H39 118.4 . .
C38 C39 H39 118.4 . .
N1 C40 C41 123.1(6) . .
N1 C40 H40 118.4 . .
C41 C40 H40 118.4 . .
C40 C41 C37 120.8(6) . .
C40 C41 H41 119.6 . .
C37 C41 H41 119.6 . .
O2 C42 O4 125.6(6) . 3_657
O2 C42 C43 118.6(6) . .
O4 C42 C43 115.8(6) 3_657 .
C48 C43 C44 117.2(7) . .
C48 C43 C42 121.7(7) . .
C44 C43 C42 121.1(6) . .
C45 C44 C43 121.7(7) . .
C45 C44 H44 119.2 . .
C43 C44 H44 119.2 . .
C44 C45 C46 120.9(8) . .
C44 C45 H45 119.6 . .
C46 C45 H45 119.6 . .
C47 C46 C45 116.6(7) . .
C47 C46 C49 120.0(8) . .
C45 C46 C49 123.5(8) . .
C48 C47 C46 122.9(8) . .
C48 C47 H47 118.5 . .
C46 C47 H47 118.5 . .
C47 C48 C43 120.7(8) . .
C47 C48 H48 119.6 . .
C43 C48 H48 119.6 . .
C50 C49 C46 127.5(9) . .
C50 C49 H49 116.3 . .
C46 C49 H49 116.3 . .
C49 C50 C8 123.7(10) . 1_646
C49 C50 H50 118.1 . .
C8 C50 H50 118.1 1_646 .
O3 C51 O1 126.1(5) 3_657 .
O3 C51 C52 116.8(6) 3_657 .
O1 C51 C52 117.0(6) . .
C53 C52 C57 119.0(6) . .
C53 C52 C51 120.9(6) . .
C57 C52 C51 120.1(6) . .
C52 C53 C54 120.1(7) . .
C52 C53 H53 120.0 . .
C54 C53 H53 120.0 . .
C55 C54 C53 120.8(8) . .
C55 C54 H54 119.6 . .
C53 C54 H54 119.6 . .
C56 C55 C54 117.9(7) . .
C56 C55 C58 119.2(8) . .
C54 C55 C58 122.9(8) . .
C55 C56 C57 122.3(8) . .
C55 C56 H56 118.9 . .
C57 C56 H56 118.9 . .
C56 C57 C52 120.0(8) . .
C56 C57 H57 120.0 . .
C52 C57 H57 120.0 . .
C58 C58 C55 127.9(14) 3_757 .
C58 C58 H58 116.0 3_757 .
C55 C58 H58 116.0 . .
C39 N1 C40 116.7(5) . .
C39 N1 Zn1 120.1(4) . .
C40 N1 Zn1 122.2(4) . .
C32 N2 C19 121.9(5) . .
C32 N2 C22 119.7(5) . .
C19 N2 C22 118.0(5) . .
C11 N3 C15 115.4(7) . .
C11 N3 Zn2 123.0(6) . .
C15 N3 Zn2 121.6(6) . .
C2 N4 C3 114.3(8) . .
C2 N4 Zn2 124.7(6) . .
C3 N4 Zn2 120.6(6) . .
C51 O1 Zn1 125.4(4) . .
C42 O2 Zn1 123.8(4) . .
C51 O3 Zn1 129.1(4) 3_657 .
C42 O4 Zn1 131.9(4) 3_657 .
C4 O5 Zn2 109.3(7) . .
N5 O8 Zn2 129.1(9) . .
O8 N5 O9 135.7(13) . .
O8 N5 O7 106.5(10) . .
O9 N5 O7 116.8(11) . .
C59 N6 C61 128(3) . .
C59 N6 C60 117(2) . .
C61 N6 C60 115(2) . .
N6 C59 O10 113(3) . .
N6 C59 H59 123.3 . .
O10 C59 H59 123.3 . .
N6 C60 H60A 109.5 . .
N6 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
N6 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
N6 C61 H61A 109.5 . .
N6 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
N6 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 2.019(5) .
Zn1 O1 2.034(4) .
Zn1 O4 2.036(5) .
Zn1 N1 2.037(4) .
Zn1 O3 2.057(4) .
Zn1 Zn1 2.9507(18) 3_657
Zn2 O5 1.955(6) .
Zn2 O8 1.958(7) .
Zn2 N4 2.032(6) .
Zn2 N3 2.052(6) .
Zn2 C4 2.559(9) .
C2 N4 1.260(11) .
C2 C29 1.386(11) 1_455
C2 H2 0.9300 .
C3 N4 1.285(11) .
C3 C30 1.404(12) 1_455
C3 H3 0.9300 .
C4 O5 1.126(11) .
C4 O6 1.250(11) .
C4 C5 1.530(8) .
C5 C10 1.244(16) .
C5 C6 1.375(15) .
C6 C7 1.462(15) .
C6 H6 0.9300 .
C7 C8 1.339(15) .
C7 H7 0.9300 .
C8 C9 1.380(16) .
C8 C50 1.474(12) 1_464
C9 C10 1.366(14) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 N3 1.306(10) .
C11 C12 1.373(10) .
C11 H11 0.9300 .
C12 C13 1.369(10) .
C12 H12 0.9300 .
C13 C14 1.379(11) .
C13 C16 1.479(9) .
C14 C15 1.378(11) .
C14 H14 0.9300 .
C15 N3 1.309(11) .
C15 H15 0.9300 .
C16 C21 1.375(9) .
C16 C17 1.375(9) .
C17 C18 1.364(9) .
C17 H17 0.9300 .
C18 C19 1.384(9) .
C18 H18 0.9300 .
C19 C20 1.363(9) .
C19 N2 1.423(8) .
C20 C21 1.377(9) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C27 1.378(9) .
C22 C23 1.379(9) .
C22 N2 1.430(7) .
C23 C24 1.365(8) .
C23 H23 0.9300 .
C24 C25 1.382(9) .
C24 H24 0.9300 .
C25 C26 1.381(9) .
C25 C28 1.488(9) .
C26 C27 1.370(9) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 C29 1.309(11) .
C28 C30 1.311(11) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 C36 1.369(9) .
C31 C32 1.386(9) .
C31 H31 0.9300 .
C32 C33 1.390(9) .
C32 N2 1.414(7) .
C33 C34 1.355(8) .
C33 H33 0.9300 .
C34 C35 1.399(8) .
C34 H34 0.9300 .
C35 C36 1.388(9) .
C35 C37 1.478(8) .
C36 H36 0.9300 .
C37 C38 1.372(8) .
C37 C41 1.381(8) .
C38 C39 1.381(8) .
C38 H38 0.9300 .
C39 N1 1.324(7) .
C39 H39 0.9300 .
C40 N1 1.330(7) .
C40 C41 1.361(9) .
C40 H40 0.9300 .
C41 H41 0.9300 .
C42 O2 1.228(7) .
C42 O4 1.250(7) 3_657
C42 C43 1.493(10) .
C43 C48 1.388(10) .
C43 C44 1.389(10) .
C44 C45 1.358(11) .
C44 H44 0.9300 .
C45 C46 1.408(11) .
C45 H45 0.9300 .
C46 C47 1.369(12) .
C46 C49 1.449(12) .
C47 C48 1.356(12) .
C47 H47 0.9300 .
C48 H48 0.9300 .
C49 C50 1.306(12) .
C49 H49 0.9300 .
C50 H50 0.9300 .
C51 O3 1.238(7) 3_657
C51 O1 1.250(7) .
C51 C52 1.502(8) .
C52 C53 1.369(9) .
C52 C57 1.376(10) .
C53 C54 1.392(10) .
C53 H53 0.9300 .
C54 C55 1.381(12) .
C54 H54 0.9300 .
C55 C56 1.354(12) .
C55 C58 1.490(10) .
C56 C57 1.375(10) .
C56 H56 0.9300 .
C57 H57 0.9300 .
C58 C58 1.232(17) 3_757
C58 H58 0.9300 .
O7 N5 1.369(12) .
O8 N5 1.045(10) .
N5 O9 1.185(10) .
N6 C59 1.21(2) .
N6 C61 1.326(18) .
N6 C60 1.36(2) .
C59 O10 1.46(4) .
C59 H59 0.9300 .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
C61 H61A 0.9600 .
C61 H61B 0.9600 .
C61 H61C 0.9600 .
