#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:12:16 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180494 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/63/7216350.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_7216350
loop_
_publ_author_name
'Shinozaki, Y.'
'Yoshikawa, I.'
'Araki, K.'
'Sugawa, K.'
'Otsuki, J.'
_publ_section_title
;
 Control of higher-order structures of zinc chlorophyll coordination
 polymers
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              9155
_journal_paper_doi               10.1039/C4CE00861H
_journal_volume                  16
_journal_year                    2014
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C45 H39 N5 O3 Zn'
_chemical_formula_sum            'C45 H39 N5 O3 Zn'
_chemical_formula_weight         763.18
_chemical_name_systematic
;
 ?
;
_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   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 104.440(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.372(7)
_cell_length_b                   22.684(14)
_cell_length_c                   18.375(11)
_cell_measurement_reflns_used    7761
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      2.10
_cell_volume                     4187(5)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r3'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r3'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'VariMax DW with Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1169
_diffrn_reflns_av_unetI/netI     0.2225
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29029
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.255
_diffrn_reflns_theta_min         2.028
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_description       needle
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_platon_squeeze_details
;
 The asymmetric unit contains highly disordered solvent molecules
 which could not identified. Their contribution on the diffraction
 data  was subtracted by the SQUEEZE command in the program PLATON (Spek, 2009).
;
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details
;
 Flack x determined using 1593 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.10(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     968
_refine_ls_number_reflns         14538
_refine_ls_number_restraints     333
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1955
_refine_ls_R_factor_gt           0.1136
_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/[σ²(Fo²)+(0.1068P)²+0.5412P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2384
_refine_ls_wR_factor_ref         0.2990
_reflns_Friedel_coverage         0.881
_reflns_Friedel_fraction_full    0.925
_reflns_Friedel_fraction_max     0.924
_reflns_number_gt                6814
_reflns_number_total             14538
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4ce00861h2.cif
_cod_data_source_block           Zn4Py
_cod_depositor_comments
'Adding full bibliography for 7216349--7216350.cif.'
_cod_database_code               7216350
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.814
_shelx_estimated_absorpt_t_max   0.988
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
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 0.57963(19) 0.75774(8) 0.21471(12) 0.0417(6) Uani 1 1 d . U
Zn2 Zn 0.8914(2) 0.47610(9) 0.27825(14) 0.0518(7) Uani 1 1 d . U
O1 O 0.2362(12) 0.9400(6) 0.3637(8) 0.057(4) Uani 1 1 d . U
O2 O 0.9633(16) 0.7476(10) 0.6837(11) 0.123(7) Uani 1 1 d . U
O3 O 0.7472(14) 0.7496(8) 0.6456(7) 0.087(5) Uani 1 1 d . U
O4 O 1.2795(16) 0.3017(8) 0.1494(11) 0.099(6) Uani 1 1 d . U
O5 O 0.5454(17) 0.2051(9) 0.1802(14) 0.136(8) Uani 1 1 d . U
O6 O 0.3965(19) 0.2018(8) 0.0570(11) 0.099(5) Uani 1 1 d . U
N1 N 0.7267(14) 0.7011(6) 0.2140(10) 0.046(4) Uani 1 1 d . U
N2 N 0.4496(13) 0.7101(6) 0.1338(9) 0.044(4) Uani 1 1 d . U
N3 N 0.4180(14) 0.7990(7) 0.2333(9) 0.046(4) Uani 1 1 d . U
N4 N 0.6983(13) 0.7920(6) 0.3218(7) 0.031(3) Uani 1 1 d . U
N5 N 1.3480(14) 0.3243(6) -0.1519(9) 0.041(4) Uani 1 1 d . U
N6 N 0.7311(13) 0.5299(6) 0.2701(9) 0.040(3) Uani 1 1 d . U
N7 N 1.0082(15) 0.5317(7) 0.3596(10) 0.057(4) Uani 1 1 d . U
N8 N 1.0621(15) 0.4405(7) 0.2650(10) 0.055(4) Uani 1 1 d . U
N9 N 0.7880(15) 0.4326(7) 0.1754(10) 0.052(4) Uani 1 1 d . U
N10 N 0.1656(14) 0.9117(7) 0.6510(10) 0.052(4) Uani 1 1 d . U
C1 C 0.8601(17) 0.7043(7) 0.2589(12) 0.049(5) Uani 1 1 d . U
C2 C 0.9425(17) 0.6644(8) 0.2260(12) 0.049(5) Uani 1 1 d . U
C3 C 0.8592(18) 0.6352(8) 0.1698(11) 0.045(4) Uani 1 1 d . U
C4 C 0.7240(17) 0.6573(7) 0.1615(9) 0.033(3) Uani 1 1 d . U
C5 C 0.6085(19) 0.6401(8) 0.1109(12) 0.055(5) Uani 1 1 d . U
H5 H 0.6180 0.6057 0.0832 0.066 Uiso 1 1 calc R U
C6 C 0.4832(17) 0.6629(7) 0.0930(11) 0.042(4) Uani 1 1 d . U
C7 C 0.3630(19) 0.6411(9) 0.0370(11) 0.053(5) Uani 1 1 d . U
C8 C 0.2609(18) 0.6741(9) 0.0410(12) 0.056(5) Uani 1 1 d . U
C9 C 0.3108(18) 0.7163(8) 0.1052(12) 0.049(4) Uani 1 1 d . U
C10 C 0.2397(16) 0.7553(10) 0.1294(9) 0.044(4) Uani 1 1 d . U
H10 H 0.1466 0.7549 0.1071 0.053 Uiso 1 1 calc R U
C11 C 0.2868(17) 0.7988(8) 0.1858(10) 0.039(4) Uani 1 1 d . U
C12 C 0.2091(18) 0.8406(8) 0.2211(14) 0.062(6) Uani 1 1 d . U
C13 C 0.2983(17) 0.8646(8) 0.2856(13) 0.056(5) Uani 1 1 d . U
C14 C 0.4275(19) 0.8372(9) 0.2907(13) 0.053(5) Uani 1 1 d . U
C15 C 0.5243(17) 0.8574(9) 0.3539(11) 0.045(4) Uani 1 1 d . U
C16 C 0.6532(17) 0.8322(8) 0.3671(12) 0.050(4) Uani 1 1 d . U
C17 C 0.7684(15) 0.8454(7) 0.4402(10) 0.043(4) Uani 1 1 d . U
H17 H 0.7687 0.8878 0.4548 0.051 Uiso 1 1 calc R U
C18 C 0.8877(16) 0.8311(8) 0.4087(11) 0.042(4) Uani 1 1 d . U
H18 H 0.9579 0.8112 0.4485 0.050 Uiso 1 1 calc R U
C19 C 0.8271(16) 0.7849(7) 0.3437(11) 0.039(4) Uani 1 1 d . U
C20 C 0.9026(17) 0.7435(8) 0.3169(9) 0.037(4) Uani 1 1 d . U
H20 H 0.9946 0.7421 0.3418 0.045 Uiso 1 1 calc R U
C21 C 1.0887(17) 0.6542(9) 0.2608(14) 0.067(6) Uani 1 1 d . U
H21A H 1.1390 0.6607 0.2228 0.081 Uiso 1 1 calc R U
H21B H 1.1024 0.6136 0.2794 0.081 Uiso 1 1 calc R U
H21C H 1.1197 0.6817 0.3026 0.081 Uiso 1 1 calc R U
C22 C 0.9044(18) 0.5902(7) 0.1287(11) 0.045(4) Uani 1 1 d . U
C23 C 0.9431(18) 0.5558(9) 0.0893(11) 0.051(5) Uani 1 1 d . U
C24 C 0.3649(19) 0.5881(8) -0.0086(10) 0.050(5) Uani 1 1 d . U
H24A H 0.3349 0.5983 -0.0620 0.060 Uiso 1 1 calc R U
H24B H 0.3054 0.5583 0.0037 0.060 Uiso 1 1 calc R U
H24C H 0.4558 0.5724 0.0019 0.060 Uiso 1 1 calc R U
C25 C 0.112(2) 0.6669(12) 0.0019(14) 0.083(7) Uani 1 1 d . U
H25A H 0.0799 0.6294 0.0183 0.099 Uiso 1 1 calc R U
H25B H 0.0618 0.6994 0.0181 0.099 Uiso 1 1 calc R U
C26 C 0.083(3) 0.6672(13) -0.0821(15) 0.112(10) Uani 1 1 d . U
H26A H 0.1384 0.6375 -0.0986 0.134 Uiso 1 1 calc R U
H26B H 0.1036 0.7062 -0.0994 0.134 Uiso 1 1 calc R U
H26C H -0.0110 0.6582 -0.1034 0.134 Uiso 1 1 calc R U
C27 C 0.0549(17) 0.8538(8) 0.1910(11) 0.051(5) Uani 1 1 d . U
H27A H 0.0416 0.8961 0.1808 0.061 Uiso 1 1 calc R U
H27B H 0.0083 0.8419 0.2289 0.061 Uiso 1 1 calc R U
H27C H 0.0196 0.8315 0.1446 0.061 Uiso 1 1 calc R U
C28 C 0.3175(17) 0.9036(8) 0.3450(12) 0.044(4) Uani 1 1 d . U
C29 C 0.4604(15) 0.8989(9) 0.3942(12) 0.055(5) Uani 1 1 d . U
H29A H 0.5055 0.9377 0.3993 0.066 Uiso 1 1 calc R U
H29B H 0.4611 0.8838 0.4449 0.066 Uiso 1 1 calc R U
C30 C 0.7480(17) 0.8048(8) 0.5043(11) 0.053(4) Uani 1 1 d . U
H30A H 0.6604 0.8131 0.5144 0.063 Uiso 1 1 calc R U
H30B H 0.7490 0.7631 0.4888 0.063 Uiso 1 1 calc R U
C31 C 0.8555(18) 0.8150(9) 0.5740(12) 0.063(5) Uani 1 1 d . U
H31A H 0.8428 0.8542 0.5946 0.076 Uiso 1 1 calc R U
H31B H 0.9426 0.8151 0.5610 0.076 Uiso 1 1 calc R U
C32 C 0.858(3) 0.7660(12) 0.6373(13) 0.082(7) Uani 1 1 d . U
C33 C 0.748(3) 0.7040(16) 0.7041(19) 0.157(14) Uiso 1 1 d . .
H33A H 0.7175 0.6664 0.6799 0.188 Uiso 1 1 calc R U
H33B H 0.6893 0.7163 0.7355 0.188 Uiso 1 1 calc R U
H33C H 0.8392 0.6995 0.7356 0.188 Uiso 1 1 calc R U
C34 C 0.9468(16) 0.8835(7) 0.3792(11) 0.046(5) Uani 1 1 d . U
H34A H 0.9702 0.9135 0.4186 0.055 Uiso 1 1 calc R U
H34B H 0.8818 0.8997 0.3357 0.055 Uiso 1 1 calc R U
H34C H 1.0270 0.8714 0.3640 0.055 Uiso 1 1 calc R U
C35 C 1.0077(19) 0.5163(8) 0.0447(11) 0.046(4) Uani 1 1 d . U
C36 C 1.1185(17) 0.4804(8) 0.0885(10) 0.042(4) Uani 1 1 d . U
H36 H 1.1425 0.4801 0.1419 0.051 Uiso 1 1 calc R U
C37 C 1.1843(17) 0.4477(7) 0.0472(10) 0.038(4) Uani 1 1 d . U
H37 H 1.2594 0.4259 0.0740 0.045 Uiso 1 1 calc R U
C38 C 1.1514(16) 0.4433(7) -0.0305(10) 0.035(4) Uani 1 1 d . U
C39 C 1.0482(15) 0.4783(8) -0.0689(9) 0.034(4) Uani 1 1 d . U
H39 H 1.0249 0.4780 -0.1222 0.041 Uiso 1 1 calc R U
C40 C 0.9764(18) 0.5145(7) -0.0302(10) 0.043(4) Uani 1 1 d . U
H40 H 0.9049 0.5378 -0.0580 0.052 Uiso 1 1 calc R U
C41 C 1.2227(17) 0.4046(8) -0.0680(10) 0.039(4) Uani 1 1 d . U
C42 C 1.2572(17) 0.3465(8) -0.0420(10) 0.041(4) Uani 1 1 d . U
H42 H 1.2418 0.3328 0.0040 0.050 Uiso 1 1 calc R U
C43 C 1.3160(17) 0.3091(7) -0.0878(11) 0.042(4) Uani 1 1 d . U
H43 H 1.3344 0.2697 -0.0711 0.050 Uiso 1 1 calc R U
C44 C 1.3192(17) 0.3799(7) -0.1766(10) 0.039(4) Uani 1 1 d . U
H44 H 1.3392 0.3931 -0.2216 0.046 Uiso 1 1 calc R U
C45 C 1.2577(17) 0.4188(7) -0.1334(10) 0.040(4) Uani 1 1 d . U
H45 H 1.2394 0.4578 -0.1517 0.048 Uiso 1 1 calc R U
C46 C 0.6096(17) 0.5210(8) 0.2219(10) 0.041(4) Uani 1 1 d . U
C47 C 0.5126(17) 0.5638(7) 0.2438(11) 0.041(4) Uani 1 1 d . U
C48 C 0.5845(18) 0.5949(7) 0.3042(10) 0.041(4) Uani 1 1 d . U
C49 C 0.7232(18) 0.5730(8) 0.3220(13) 0.056(5) Uani 1 1 d . U
C50 C 0.8293(18) 0.5947(10) 0.3780(13) 0.060(5) Uani 1 1 d . U
H50 H 0.8096 0.6267 0.4068 0.072 Uiso 1 1 calc R U
C51 C 0.957(2) 0.5756(9) 0.3960(14) 0.069(6) Uani 1 1 d . U
C52 C 1.068(2) 0.6004(10) 0.4555(15) 0.083(7) Uani 1 1 d . U
C53 C 1.184(2) 0.5686(12) 0.4506(17) 0.097(8) Uani 1 1 d . U
C54 C 1.141(2) 0.5259(10) 0.3933(14) 0.067(5) Uani 1 1 d . U
C55 C 1.228(2) 0.4823(12) 0.3646(16) 0.077(6) Uani 1 1 d . U
H55 H 1.3181 0.4802 0.3927 0.093 Uiso 1 1 calc R U
C56 C 1.195(2) 0.4466(11) 0.3051(14) 0.069(5) Uani 1 1 d . U
C57 C 1.280(2) 0.4083(11) 0.2830(14) 0.070(5) Uani 1 1 d . U
C58 C 1.195(2) 0.3736(10) 0.2232(12) 0.059(4) Uani 1 1 d . U
C59 C 1.065(2) 0.3964(8) 0.2183(14) 0.055(4) Uani 1 1 d . U
C60 C 0.964(2) 0.3719(9) 0.1619(12) 0.054(4) Uani 1 1 d . U
C61 C 0.836(2) 0.3880(8) 0.1352(13) 0.057(4) Uani 1 1 d . U
C62 C 0.724(2) 0.3594(9) 0.0767(16) 0.083(6) Uani 1 1 d . U
H62 H 0.7474 0.3473 0.0292 0.099 Uiso 1 1 calc R U
C63 C 0.619(2) 0.4094(9) 0.0680(14) 0.072(5) Uani 1 1 d . U
H63 H 0.5281 0.3922 0.0634 0.086 Uiso 1 1 calc R U
C64 C 0.6591(17) 0.4433(7) 0.1364(12) 0.049(4) Uani 1 1 d . U
C65 C 0.5769(18) 0.4832(8) 0.1616(10) 0.041(4) Uani 1 1 d . U
H65 H 0.4867 0.4844 0.1333 0.050 Uiso 1 1 calc R U
C66 C 0.3668(16) 0.5683(9) 0.2075(13) 0.068(6) Uani 1 1 d . U
H66A H 0.3462 0.6082 0.1873 0.081 Uiso 1 1 calc R U
H66B H 0.3162 0.5603 0.2449 0.081 Uiso 1 1 calc R U
H66C H 0.3426 0.5396 0.1666 0.081 Uiso 1 1 calc R U
C67 C 0.533(2) 0.6370(9) 0.3458(13) 0.061(6) Uani 1 1 d . U
C68 C 0.4875(19) 0.6705(8) 0.3851(13) 0.058(5) Uani 1 1 d . U
C69 C 1.047(2) 0.6544(9) 0.5074(14) 0.084(7) Uani 1 1 d . U
H69A H 1.0877 0.6900 0.4925 0.101 Uiso 1 1 calc R U
H69B H 1.0899 0.6453 0.5601 0.101 Uiso 1 1 calc R U
H69C H 0.9520 0.6609 0.5016 0.101 Uiso 1 1 calc R U
C70 C 1.322(2) 0.5724(12) 0.5029(16) 0.102(9) Uani 1 1 d . U
H70A H 1.3885 0.5563 0.4776 0.122 Uiso 1 1 calc R U
H70B H 1.3451 0.6141 0.5159 0.122 Uiso 1 1 calc R U
C71 C 1.326(2) 0.5387(11) 0.5712(16) 0.110(10) Uani 1 1 d . U
H71A H 1.2908 0.4990 0.5576 0.132 Uiso 1 1 calc R U
H71B H 1.2710 0.5586 0.6002 0.132 Uiso 1 1 calc R U
H71C H 1.4178 0.5360 0.6015 0.132 Uiso 1 1 calc R U
C72 C 1.4263(19) 0.4020(9) 0.3144(12) 0.068(6) Uani 1 1 d . U
H72A H 1.4724 0.4105 0.2751 0.082 Uiso 1 1 calc R U
H72B H 1.4466 0.3616 0.3326 0.082 Uiso 1 1 calc R U
H72C H 1.4562 0.4297 0.3561 0.082 Uiso 1 1 calc R U
C73 C 0.668(3) 0.3034(9) 0.1244(14) 0.087(7) Uani 1 1 d . U
H73A H 0.7428 0.2783 0.1511 0.105 Uiso 1 1 calc R U
H73B H 0.6230 0.3198 0.1617 0.105 Uiso 1 1 calc R U
C74 C 0.576(3) 0.2700(11) 0.0692(15) 0.115(10) Uani 1 1 d . U
H74A H 0.6266 0.2499 0.0371 0.138 Uiso 1 1 calc R U
H74B H 0.5136 0.2977 0.0367 0.138 Uiso 1 1 calc R U
C75 C 0.493(4) 0.2222(11) 0.100(2) 0.105(8) Uani 1 1 d . U
C76 C 0.318(3) 0.1638(12) 0.0799(17) 0.111(10) Uani 1 1 d . U
H76A H 0.2786 0.1827 0.1174 0.133 Uiso 1 1 calc R U
H76B H 0.3695 0.1293 0.1023 0.133 Uiso 1 1 calc R U
H76C H 0.2462 0.1513 0.0369 0.133 Uiso 1 1 calc R U
C77 C 0.622(2) 0.4441(10) -0.0046(13) 0.084(7) Uani 1 1 d . U
H77A H 0.7129 0.4582 -0.0010 0.101 Uiso 1 1 calc R U
H77B H 0.5614 0.4778 -0.0103 0.101 Uiso 1 1 calc R U
H77C H 0.5944 0.4181 -0.0483 0.101 Uiso 1 1 calc R U
C78 C 0.4387(18) 0.7076(8) 0.4329(13) 0.051(4) Uani 1 1 d . U
C79 C 0.3277(18) 0.7441(8) 0.3977(13) 0.057(5) Uani 1 1 d . U
H79 H 0.2899 0.7407 0.3451 0.069 Uiso 1 1 calc R U
C80 C 0.2717(19) 0.7867(9) 0.4418(12) 0.055(5) Uani 1 1 d . U
H80 H 0.2046 0.8139 0.4183 0.066 Uiso 1 1 calc R U
C81 C 0.3199(18) 0.7854(8) 0.5174(13) 0.048(4) Uani 1 1 d . U
C82 C 0.4254(17) 0.7470(7) 0.5512(11) 0.049(4) Uani 1 1 d . U
H82 H 0.4595 0.7473 0.6042 0.059 Uiso 1 1 calc R U
C83 C 0.4790(18) 0.7092(8) 0.5085(13) 0.053(5) Uani 1 1 d . U
H83 H 0.5475 0.6831 0.5332 0.064 Uiso 1 1 calc R U
C84 C 0.2662(16) 0.8308(8) 0.5652(12) 0.042(4) Uani 1 1 d . U
C85 C 0.2287(17) 0.8885(8) 0.5418(12) 0.048(4) Uani 1 1 d . U
H85 H 0.2363 0.9008 0.4936 0.058 Uiso 1 1 calc R U
C86 C 0.1824(17) 0.9269(9) 0.5844(12) 0.050(5) Uani 1 1 d . U
H86 H 0.1612 0.9659 0.5666 0.059 Uiso 1 1 calc R U
C87 C 0.1925(15) 0.8538(9) 0.6730(11) 0.044(4) Uani 1 1 d . U
H87 H 0.1735 0.8423 0.7189 0.053 Uiso 1 1 calc R U
C88 C 0.2422(15) 0.8125(9) 0.6362(11) 0.042(4) Uani 1 1 d . U
H88 H 0.2608 0.7737 0.6553 0.051 Uiso 1 1 calc R U
C89 C 1.187(2) 0.3277(11) 0.1653(16) 0.080(6) Uani 1 1 d . U
C90 C 1.037(2) 0.3248(9) 0.1237(15) 0.075(6) Uani 1 1 d . U
H90A H 1.0015 0.2849 0.1282 0.090 Uiso 1 1 calc R U
H90B H 1.0251 0.3340 0.0697 0.090 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
N1 Zn1 N3 165.0(7) . .
N1 Zn1 N2 91.3(6) . .
N3 Zn1 N2 86.7(6) . .
N1 Zn1 N5 94.5(6) . 2_755
N3 Zn1 N5 100.4(6) . 2_755
N2 Zn1 N5 103.6(6) . 2_755
N1 Zn1 N4 88.6(6) . .
N3 Zn1 N4 89.3(6) . .
N2 Zn1 N4 164.0(6) . .
N5 Zn1 N4 92.3(6) 2_755 .
N8 Zn2 N6 163.0(6) . .
N8 Zn2 N7 87.6(7) . .
N6 Zn2 N7 90.5(6) . .
N8 Zn2 N10 100.6(6) . 2_646
N6 Zn2 N10 96.3(6) . 2_646
N7 Zn2 N10 100.2(7) . 2_646
N8 Zn2 N9 88.3(7) . .
N6 Zn2 N9 89.5(6) . .
N7 Zn2 N9 165.9(6) . .
N10 Zn2 N9 93.9(6) 2_646 .
C32 O3 C33 117(2) . .
C75 O6 C76 122(3) . .
C4 N1 C1 106.7(14) . .
C4 N1 Zn1 125.8(12) . .
C1 N1 Zn1 126.7(11) . .
C6 N2 C9 104.1(14) . .
C6 N2 Zn1 125.8(12) . .
C9 N2 Zn1 130.1(12) . .
C14 N3 C11 110.8(15) . .
C14 N3 Zn1 121.8(12) . .
C11 N3 Zn1 127.0(12) . .
C19 N4 C16 111.5(14) . .
C19 N4 Zn1 122.4(11) . .
C16 N4 Zn1 125.0(11) . .
C43 N5 C44 116.8(14) . .
C43 N5 Zn1 119.1(11) . 2_745
C44 N5 Zn1 123.7(13) . 2_745
C46 N6 C49 110.4(15) . .
C46 N6 Zn2 124.5(12) . .
C49 N6 Zn2 124.0(13) . .
C54 N7 C51 108.5(19) . .
C54 N7 Zn2 127.1(15) . .
C51 N7 Zn2 123.7(13) . .
C59 N8 C56 103.8(18) . .
C59 N8 Zn2 123.0(14) . .
C56 N8 Zn2 132.5(16) . .
C64 N9 C61 106.1(17) . .
C64 N9 Zn2 125.5(12) . .
C61 N9 Zn2 128.4(13) . .
C86 N10 C87 117.1(18) . .
C86 N10 Zn2 120.2(14) . 2_656
C87 N10 Zn2 122.6(14) . 2_656
C20 C1 N1 123.9(16) . .
C20 C1 C2 127.5(17) . .
N1 C1 C2 108.1(16) . .
C3 C2 C1 106.8(15) . .
C3 C2 C21 129.5(17) . .
C1 C2 C21 123.0(18) . .
C2 C3 C22 121.9(17) . .
C2 C3 C4 109.2(16) . .
C22 C3 C4 128.9(18) . .
C5 C4 N1 122.6(16) . .
C5 C4 C3 128.6(17) . .
N1 C4 C3 108.8(16) . .
C6 C5 C4 132.3(19) . .
C6 C5 H5 113.8 . .
C4 C5 H5 113.8 . .
C5 C6 N2 120.8(17) . .
C5 C6 C7 128.6(18) . .
N2 C6 C7 110.3(15) . .
C8 C7 C24 128.7(19) . .
C8 C7 C6 108.6(18) . .
C24 C7 C6 122.6(18) . .
C7 C8 C9 106.4(17) . .
C7 C8 C25 130(2) . .
C9 C8 C25 122.7(18) . .
C10 C9 N2 123.6(18) . .
C10 C9 C8 126.0(17) . .
N2 C9 C8 110.3(16) . .
C9 C10 C11 126.8(16) . .
C9 C10 H10 116.6 . .
C11 C10 H10 116.6 . .
N3 C11 C10 123.4(16) . .
N3 C11 C12 105.6(16) . .
C10 C11 C12 129.1(16) . .
C13 C12 C11 107.2(16) . .
C13 C12 C27 127.7(18) . .
C11 C12 C27 125.1(17) . .
C28 C13 C12 147.4(18) . .
C28 C13 C14 105.9(17) . .
C12 C13 C14 106.7(18) . .
N3 C14 C15 138.7(18) . .
N3 C14 C13 109.7(18) . .
C15 C14 C13 111.6(19) . .
C14 C15 C16 117.3(19) . .
C14 C15 C29 107.9(16) . .
C16 C15 C29 134.7(19) . .
N4 C16 C15 127.2(18) . .
N4 C16 C17 109.5(14) . .
C15 C16 C17 123.3(18) . .
C18 C17 C30 116.1(15) . .
C18 C17 C16 98.7(14) . .
C30 C17 C16 108.4(14) . .
C18 C17 H17 111.0 . .
C30 C17 H17 111.0 . .
C16 C17 H17 111.0 . .
C34 C18 C17 114.3(14) . .
C34 C18 C19 111.6(15) . .
C17 C18 C19 102.6(13) . .
C34 C18 H18 109.4 . .
C17 C18 H18 109.4 . .
C19 C18 H18 109.4 . .
N4 C19 C20 126.7(16) . .
N4 C19 C18 109.4(14) . .
C20 C19 C18 123.9(15) . .
C1 C20 C19 127.8(17) . .
C1 C20 H20 116.1 . .
C19 C20 H20 116.1 . .
C2 C21 H21A 109.5 . .
C2 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C2 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C23 C22 C3 174(2) . .
C22 C23 C35 173(2) . .
C7 C24 H24A 109.5 . .
C7 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C7 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C26 C25 C8 114(2) . .
C26 C25 H25A 108.8 . .
C8 C25 H25A 108.8 . .
C26 C25 H25B 108.8 . .
C8 C25 H25B 108.8 . .
H25A C25 H25B 107.7 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C12 C27 H27A 109.5 . .
C12 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C12 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
O1 C28 C13 130.4(18) . .
O1 C28 C29 119.3(17) . .
C13 C28 C29 110.3(16) . .
C15 C29 C28 104.0(16) . .
C15 C29 H29A 111.0 . .
C28 C29 H29A 111.0 . .
C15 C29 H29B 111.0 . .
C28 C29 H29B 111.0 . .
H29A C29 H29B 109.0 . .
C31 C30 C17 110.3(15) . .
C31 C30 H30A 109.6 . .
C17 C30 H30A 109.6 . .
C31 C30 H30B 109.6 . .
C17 C30 H30B 109.6 . .
H30A C30 H30B 108.1 . .
C30 C31 C32 112.9(16) . .
C30 C31 H31A 109.0 . .
C32 C31 H31A 109.0 . .
C30 C31 H31B 109.0 . .
C32 C31 H31B 109.0 . .
H31A C31 H31B 107.8 . .
O3 C32 O2 119(2) . .
O3 C32 C31 116(2) . .
O2 C32 C31 125(2) . .
O3 C33 H33A 109.5 . .
O3 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
O3 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C18 C34 H34A 109.5 . .
C18 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C18 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C40 C35 C36 120.1(16) . .
C40 C35 C23 124.1(18) . .
C36 C35 C23 115.6(17) . .
C37 C36 C35 115.4(16) . .
C37 C36 H36 122.3 . .
C35 C36 H36 122.3 . .
C36 C37 C38 125.8(16) . .
C36 C37 H37 117.1 . .
C38 C37 H37 117.1 . .
C39 C38 C37 116.5(15) . .
C39 C38 C41 122.4(16) . .
C37 C38 C41 121.1(16) . .
C38 C39 C40 121.1(15) . .
C38 C39 H39 119.4 . .
C40 C39 H39 119.4 . .
C35 C40 C39 120.9(16) . .
C35 C40 H40 119.6 . .
C39 C40 H40 119.6 . .
C45 C41 C42 114.3(16) . .
C45 C41 C38 124.0(17) . .
C42 C41 C38 121.7(18) . .
C41 C42 C43 117.4(18) . .
C41 C42 H42 121.3 . .
C43 C42 H42 121.3 . .
N5 C43 C42 126.7(16) . .
N5 C43 H43 116.7 . .
C42 C43 H43 116.7 . .
N5 C44 C45 118.7(17) . .
N5 C44 H44 120.7 . .
C45 C44 H44 120.7 . .
C41 C45 C44 126.1(16) . .
C41 C45 H45 117.0 . .
C44 C45 H45 117.0 . .
N6 C46 C65 128.1(15) . .
N6 C46 C47 107.5(16) . .
C65 C46 C47 124.3(16) . .
C48 C47 C66 127.7(16) . .
C48 C47 C46 106.3(15) . .
C66 C47 C46 125.9(17) . .
C47 C48 C67 126.0(17) . .
C47 C48 C49 108.1(16) . .
C67 C48 C49 125.7(19) . .
N6 C49 C50 125.9(17) . .
N6 C49 C48 107.8(17) . .
C50 C49 C48 126.2(18) . .
C51 C50 C49 128(2) . .
C51 C50 H50 116.2 . .
C49 C50 H50 116.2 . .
C50 C51 N7 126(2) . .
C50 C51 C52 126(2) . .
N7 C51 C52 107.7(19) . .
C53 C52 C51 106(2) . .
C53 C52 C69 132(2) . .
C51 C52 C69 122(2) . .
C54 C53 C52 106(2) . .
C54 C53 C70 125(3) . .
C52 C53 C70 128(3) . .
N7 C54 C53 111(2) . .
N7 C54 C55 122(2) . .
C53 C54 C55 127(2) . .
C56 C55 C54 129(2) . .
C56 C55 H55 115.7 . .
C54 C55 H55 115.7 . .
C55 C56 C57 125(2) . .
C55 C56 N8 121(2) . .
C57 C56 N8 114(2) . .
C56 C57 C58 104.7(19) . .
C56 C57 C72 128(2) . .
C58 C57 C72 127(2) . .
C59 C58 C57 104(2) . .
C59 C58 C89 109(2) . .
C57 C58 C89 147(2) . .
N8 C59 C60 130.3(19) . .
N8 C59 C58 114(2) . .
C60 C59 C58 115(2) . .
C61 C60 C59 131(2) . .
C61 C60 C90 124(2) . .
C59 C60 C90 103.9(18) . .
C60 C61 N9 116(2) . .
C60 C61 C62 131(2) . .
N9 C61 C62 111.8(17) . .
C61 C62 C63 98.9(17) . .
C61 C62 C73 104(2) . .
C63 C62 C73 105.7(18) . .
C61 C62 H62 115.3 . .
C63 C62 H62 115.3 . .
C73 C62 H62 115.3 . .
C64 C63 C62 104.8(19) . .
C64 C63 C77 114.4(17) . .
C62 C63 C77 106.8(19) . .
C64 C63 H63 110.2 . .
C62 C63 H63 110.2 . .
C77 C63 H63 110.2 . .
N9 C64 C65 122.5(18) . .
N9 C64 C63 113.2(16) . .
C65 C64 C63 124.3(18) . .
C46 C65 C64 128.4(17) . .
C46 C65 H65 115.8 . .
C64 C65 H65 115.8 . .
C47 C66 H66A 109.5 . .
C47 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C47 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C68 C67 C48 176(2) . .
C67 C68 C78 177(3) . .
C52 C69 H69A 109.5 . .
C52 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C52 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C71 C70 C53 109(2) . .
C71 C70 H70A 109.8 . .
C53 C70 H70A 109.8 . .
C71 C70 H70B 109.8 . .
C53 C70 H70B 109.8 . .
H70A C70 H70B 108.3 . .
C70 C71 H71A 109.5 . .
C70 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C70 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
C57 C72 H72A 109.5 . .
C57 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C57 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C74 C73 C62 106(2) . .
C74 C73 H73A 110.5 . .
C62 C73 H73A 110.5 . .
C74 C73 H73B 110.5 . .
C62 C73 H73B 110.5 . .
H73A C73 H73B 108.7 . .
C73 C74 C75 116(2) . .
C73 C74 H74A 108.2 . .
C75 C74 H74A 108.2 . .
C73 C74 H74B 108.2 . .
C75 C74 H74B 108.2 . .
H74A C74 H74B 107.4 . .
O6 C75 O5 126(3) . .
O6 C75 C74 118(3) . .
O5 C75 C74 116(3) . .
O6 C76 H76A 109.5 . .
O6 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
O6 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
C63 C77 H77A 109.5 . .
C63 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
C63 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
C83 C78 C68 127(2) . .
C83 C78 C79 117.2(18) . .
C68 C78 C79 116(2) . .
C78 C79 C80 121(2) . .
C78 C79 H79 119.6 . .
C80 C79 H79 119.6 . .
C81 C80 C79 117.1(19) . .
C81 C80 H80 121.4 . .
C79 C80 H80 121.4 . .
C80 C81 C82 120.6(19) . .
C80 C81 C84 118.4(18) . .
C82 C81 C84 120.7(19) . .
C83 C82 C81 120.9(19) . .
C83 C82 H82 119.5 . .
C81 C82 H82 119.5 . .
C78 C83 C82 122.8(19) . .
C78 C83 H83 118.6 . .
C82 C83 H83 118.6 . .
C85 C84 C88 116.6(19) . .
C85 C84 C81 124.1(19) . .
C88 C84 C81 119.2(17) . .
C86 C85 C84 123(2) . .
C86 C85 H85 118.6 . .
C84 C85 H85 118.6 . .
N10 C86 C85 121(2) . .
N10 C86 H86 119.4 . .
C85 C86 H86 119.4 . .
C88 C87 N10 127(2) . .
C88 C87 H87 116.7 . .
N10 C87 H87 116.7 . .
C87 C88 C84 115.5(18) . .
C87 C88 H88 122.3 . .
C84 C88 H88 122.3 . .
O4 C89 C58 127(3) . .
O4 C89 C90 128(3) . .
C58 C89 C90 104.9(18) . .
C89 C90 C60 107(2) . .
C89 C90 H90A 110.4 . .
C60 C90 H90A 110.4 . .
C89 C90 H90B 110.4 . .
C60 C90 H90B 110.4 . .
H90A C90 H90B 108.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 1.997(14) .
Zn1 N3 2.023(14) .
Zn1 N2 2.049(14) .
Zn1 N5 2.146(13) 2_755
Zn1 N4 2.187(13) .
Zn2 N8 2.016(15) .
Zn2 N6 2.037(14) .
Zn2 N7 2.095(18) .
Zn2 N10 2.136(17) 2_646
Zn2 N9 2.164(17) .
O1 C28 1.29(2) .
O2 C32 1.27(3) .
O3 C32 1.26(3) .
O3 C33 1.49(3) .
O4 C89 1.22(2) .
O5 C75 1.50(4) .
O6 C75 1.20(3) .
O6 C76 1.33(3) .
N1 C4 1.38(2) .
N1 C1 1.42(2) .
N2 C6 1.40(2) .
N2 C9 1.41(2) .
N3 C14 1.35(2) .
N3 C11 1.42(2) .
N4 C19 1.31(2) .
N4 C16 1.39(2) .
N5 C43 1.35(2) .
N5 C44 1.35(2) .
N5 Zn1 2.146(13) 2_745
N6 C46 1.36(2) .
N6 C49 1.38(2) .
N7 C54 1.37(2) .
N7 C51 1.38(3) .
N8 C59 1.32(3) .
N8 C56 1.40(3) .
N9 C64 1.37(2) .
N9 C61 1.41(2) .
N10 C86 1.32(2) .
N10 C87 1.38(2) .
N10 Zn2 2.136(17) 2_656
C1 C20 1.37(2) .
C1 C2 1.47(2) .
C2 C3 1.34(2) .
C2 C21 1.51(2) .
C3 C22 1.42(2) .
C3 C4 1.46(2) .
C4 C5 1.38(2) .
C5 C6 1.36(2) .
C5 H5 0.9500 .
C6 C7 1.49(3) .
C7 C8 1.31(3) .
C7 C24 1.47(2) .
C8 C9 1.51(3) .
C8 C25 1.54(3) .
C9 C10 1.30(3) .
C10 C11 1.43(3) .
C10 H10 0.9500 .
C11 C12 1.49(3) .
C12 C13 1.42(3) .
C12 C27 1.58(2) .
C13 C28 1.38(3) .
C13 C14 1.46(2) .
C14 C15 1.41(3) .
C15 C16 1.42(2) .
C15 C29 1.46(3) .
C16 C17 1.59(3) .
C17 C18 1.52(2) .
C17 C30 1.55(2) .
C17 H17 1.0000 .
C18 C34 1.50(2) .
C18 C19 1.59(2) .
C18 H18 1.0000 .
C19 C20 1.39(2) .
C20 H20 0.9500 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.20(2) .
C23 C35 1.48(2) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.50(3) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C29 1.54(2) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.49(3) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.60(3) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C40 1.33(2) .
C35 C36 1.47(3) .
C36 C37 1.36(2) .
C36 H36 0.9500 .
C37 C38 1.39(2) .
C37 H37 0.9500 .
C38 C39 1.38(2) .
C38 C41 1.43(2) .
C39 C40 1.41(2) .
C39 H39 0.9500 .
C40 H40 0.9500 .
C41 C45 1.38(2) .
C41 C42 1.42(2) .
C42 C43 1.43(2) .
C42 H42 0.9500 .
C43 H43 0.9500 .
C44 C45 1.44(2) .
C44 H44 0.9500 .
C45 H45 0.9500 .
C46 C65 1.38(2) .
C46 C47 1.52(2) .
C47 C48 1.37(2) .
C47 C66 1.50(2) .
C48 C67 1.41(2) .
C48 C49 1.48(2) .
C49 C50 1.39(3) .
C50 C51 1.35(3) .
C50 H50 0.9500 .
C51 C52 1.49(3) .
C52 C53 1.42(3) .
C52 C69 1.60(3) .
C53 C54 1.42(3) .
C53 C70 1.52(3) .
C54 C55 1.52(3) .
C55 C56 1.33(3) .
C55 H55 0.9500 .
C56 C57 1.37(3) .
C57 C58 1.46(3) .
C57 C72 1.49(3) .
C58 C59 1.43(3) .
C58 C89 1.48(3) .
C59 C60 1.40(3) .
C60 C61 1.34(3) .
C60 C90 1.58(3) .
C61 C62 1.52(3) .
C62 C63 1.56(3) .
C62 C73 1.73(3) .
C62 H62 1.0000 .
C63 C64 1.44(3) .
C63 C77 1.56(3) .
C63 H63 1.0000 .
C64 C65 1.40(2) .
C65 H65 0.9500 .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C67 C68 1.22(3) .
C68 C78 1.40(3) .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 C71 1.46(3) .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 C74 1.42(3) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C74 C75 1.58(3) .
C74 H74A 0.9900 .
C74 H74B 0.9900 .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
C78 C83 1.35(3) .
C78 C79 1.43(3) .
C79 C80 1.47(3) .
C79 H79 0.9500 .
C80 C81 1.36(3) .
C80 H80 0.9500 .
C81 C82 1.42(2) .
C81 C84 1.54(3) .
C82 C83 1.37(2) .
C82 H82 0.9500 .
C83 H83 0.9500 .
C84 C85 1.40(2) .
C84 C88 1.45(3) .
C85 C86 1.34(3) .
C85 H85 0.9500 .
C86 H86 0.9500 .
C87 C88 1.33(2) .
C87 H87 0.9500 .
C88 H88 0.9500 .
C89 C90 1.55(3) .
C90 H90A 0.9900 .
C90 H90B 0.9900 .
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
C4 N1 C1 C20 179.2(18) .
Zn1 N1 C1 C20 9(3) .
C4 N1 C1 C2 6(2) .
Zn1 N1 C1 C2 -164.4(13) .
C20 C1 C2 C3 -179(2) .
N1 C1 C2 C3 -6(2) .
C20 C1 C2 C21 10(3) .
N1 C1 C2 C21 -177.2(18) .
C1 C2 C3 C22 -176.1(17) .
C21 C2 C3 C22 -5(3) .
C1 C2 C3 C4 3(2) .
C21 C2 C3 C4 174(2) .
C1 N1 C4 C5 176.6(16) .
Zn1 N1 C4 C5 -13(2) .
C1 N1 C4 C3 -3.9(19) .
Zn1 N1 C4 C3 166.6(11) .
C2 C3 C4 C5 179.8(18) .
C22 C3 C4 C5 -1(3) .
C2 C3 C4 N1 0(2) .
C22 C3 C4 N1 179.7(17) .
N1 C4 C5 C6 9(3) .
C3 C4 C5 C6 -170(2) .
C4 C5 C6 N2 -6(3) .
C4 C5 C6 C7 -179.9(19) .
C9 N2 C6 C5 -173.0(17) .
Zn1 N2 C6 C5 8(2) .
C9 N2 C6 C7 2(2) .
Zn1 N2 C6 C7 -177.7(12) .
C5 C6 C7 C8 176(2) .
N2 C6 C7 C8 2(2) .
C5 C6 C7 C24 0(3) .
N2 C6 C7 C24 -173.7(16) .
C24 C7 C8 C9 170.9(19) .
C6 C7 C8 C9 -4(2) .
C24 C7 C8 C25 2(4) .
C6 C7 C8 C25 -173(2) .
C6 N2 C9 C10 179.1(19) .
Zn1 N2 C9 C10 -2(3) .
C6 N2 C9 C8 -4(2) .
Zn1 N2 C9 C8 174.9(13) .
C7 C8 C9 C10 -178(2) .
C25 C8 C9 C10 -8(3) .
C7 C8 C9 N2 6(2) .
C25 C8 C9 N2 175.3(19) .
N2 C9 C10 C11 2(3) .
C8 C9 C10 C11 -174.5(18) .
C14 N3 C11 C10 -167.6(17) .
Zn1 N3 C11 C10 20(2) .
C14 N3 C11 C12 -2(2) .
Zn1 N3 C11 C12 -174.3(13) .
C9 C10 C11 N3 -11(3) .
C9 C10 C11 C12 -173(2) .
N3 C11 C12 C13 2(2) .
C10 C11 C12 C13 166.3(19) .
N3 C11 C12 C27 -177.3(18) .
C10 C11 C12 C27 -13(3) .
C11 C12 C13 C28 177(3) .
C27 C12 C13 C28 -4(5) .
C11 C12 C13 C14 -1(2) .
C27 C12 C13 C14 178(2) .
C11 N3 C14 C15 180(2) .
Zn1 N3 C14 C15 -7(4) .
C11 N3 C14 C13 1(2) .
Zn1 N3 C14 C13 174.2(13) .
C28 C13 C14 N3 -178.8(17) .
C12 C13 C14 N3 0(3) .
C28 C13 C14 C15 2(3) .
C12 C13 C14 C15 -179.2(19) .
N3 C14 C15 C16 -1(4) .
C13 C14 C15 C16 177.4(18) .
N3 C14 C15 C29 -178(3) .
C13 C14 C15 C29 1(3) .
C19 N4 C16 C15 169.7(19) .
Zn1 N4 C16 C15 1(3) .
C19 N4 C16 C17 -12(2) .
Zn1 N4 C16 C17 179.4(10) .
C14 C15 C16 N4 4(3) .
C29 C15 C16 N4 180(2) .
C14 C15 C16 C17 -173.5(17) .
C29 C15 C16 C17 2(3) .
N4 C16 C17 C18 25.5(18) .
C15 C16 C17 C18 -156.4(18) .
N4 C16 C17 C30 -95.8(17) .
C15 C16 C17 C30 82(2) .
C30 C17 C18 C34 -150.1(16) .
C16 C17 C18 C34 94.5(17) .
C30 C17 C18 C19 88.8(17) .
C16 C17 C18 C19 -26.6(16) .
C16 N4 C19 C20 172.1(18) .
Zn1 N4 C19 C20 -19(3) .
C16 N4 C19 C18 -7(2) .
Zn1 N4 C19 C18 162.1(11) .
C34 C18 C19 N4 -99.7(17) .
C17 C18 C19 N4 23.1(19) .
C34 C18 C19 C20 81(2) .
C17 C18 C19 C20 -155.7(17) .
N1 C1 C20 C19 2(3) .
C2 C1 C20 C19 173.6(18) .
N4 C19 C20 C1 5(3) .
C18 C19 C20 C1 -176.4(18) .
C7 C8 C25 C26 -60(4) .
C9 C8 C25 C26 133(2) .
C12 C13 C28 O1 0(5) .
C14 C13 C28 O1 177.1(19) .
C12 C13 C28 C29 178(3) .
C14 C13 C28 C29 -4(2) .
C14 C15 C29 C28 -3(2) .
C16 C15 C29 C28 -179(2) .
O1 C28 C29 C15 -176.3(17) .
C13 C28 C29 C15 5(2) .
C18 C17 C30 C31 69(2) .
C16 C17 C30 C31 179.1(15) .
C17 C30 C31 C32 -168.4(17) .
C33 O3 C32 O2 -7(4) .
C33 O3 C32 C31 180(2) .
C30 C31 C32 O3 -41(3) .
C30 C31 C32 O2 147(2) .
C40 C35 C36 C37 1(2) .
C23 C35 C36 C37 -175.0(15) .
C35 C36 C37 C38 -3(2) .
C36 C37 C38 C39 4(3) .
C36 C37 C38 C41 -176.1(17) .
C37 C38 C39 C40 -3(3) .
C41 C38 C39 C40 177.7(17) .
C36 C35 C40 C39 0(3) .
C23 C35 C40 C39 175.9(17) .
C38 C39 C40 C35 1(3) .
C39 C38 C41 C45 40(3) .
C37 C38 C41 C45 -139.9(18) .
C39 C38 C41 C42 -137.0(18) .
C37 C38 C41 C42 43(3) .
C45 C41 C42 C43 -3(2) .
C38 C41 C42 C43 173.6(15) .
C44 N5 C43 C42 -2(3) .
Zn1 N5 C43 C42 -174.9(13) 2_745
C41 C42 C43 N5 3(3) .
C43 N5 C44 C45 0(2) .
Zn1 N5 C44 C45 173.2(11) 2_745
C42 C41 C45 C44 2(3) .
C38 C41 C45 C44 -174.5(15) .
N5 C44 C45 C41 -1(3) .
C49 N6 C46 C65 178.2(18) .
Zn2 N6 C46 C65 -14(3) .
C49 N6 C46 C47 1.2(19) .
Zn2 N6 C46 C47 169.5(11) .
N6 C46 C47 C48 -0.3(19) .
C65 C46 C47 C48 -177.4(17) .
N6 C46 C47 C66 -178.1(17) .
C65 C46 C47 C66 5(3) .
C66 C47 C48 C67 2(3) .
C46 C47 C48 C67 -175.9(17) .
C66 C47 C48 C49 177.1(18) .
C46 C47 C48 C49 -0.7(19) .
C46 N6 C49 C50 -177.6(19) .
Zn2 N6 C49 C50 14(3) .
C46 N6 C49 C48 -2(2) .
Zn2 N6 C49 C48 -170.0(10) .
C47 C48 C49 N6 1(2) .
C67 C48 C49 N6 176.7(17) .
C47 C48 C49 C50 177.4(19) .
C67 C48 C49 C50 -7(3) .
N6 C49 C50 C51 -5(4) .
C48 C49 C50 C51 180(2) .
C49 C50 C51 N7 3(4) .
C49 C50 C51 C52 179(2) .
C54 N7 C51 C50 179(2) .
Zn2 N7 C51 C50 -10(3) .
C54 N7 C51 C52 2(2) .
Zn2 N7 C51 C52 173.5(14) .
C50 C51 C52 C53 -177(3) .
N7 C51 C52 C53 0(3) .
C50 C51 C52 C69 1(4) .
N7 C51 C52 C69 178(2) .
C51 C52 C53 C54 -2(3) .
C69 C52 C53 C54 -179(2) .
C51 C52 C53 C70 -174(3) .
C69 C52 C53 C70 9(5) .
C51 N7 C54 C53 -4(3) .
Zn2 N7 C54 C53 -174.6(17) .
C51 N7 C54 C55 -178(2) .
Zn2 N7 C54 C55 11(3) .
C52 C53 C54 N7 4(3) .
C70 C53 C54 N7 176(2) .
C52 C53 C54 C55 178(2) .
C70 C53 C54 C55 -10(4) .
N7 C54 C55 C56 2(4) .
C53 C54 C55 C56 -171(3) .
C54 C55 C56 C57 -180(2) .
C54 C55 C56 N8 -8(4) .
C59 N8 C56 C55 -171(2) .
Zn2 N8 C56 C55 -1(3) .
C59 N8 C56 C57 2(2) .
Zn2 N8 C56 C57 172.0(14) .
C55 C56 C57 C58 172(2) .
N8 C56 C57 C58 0(2) .
C55 C56 C57 C72 -6(4) .
N8 C56 C57 C72 -178.7(19) .
C56 C57 C58 C59 -1(2) .
C72 C57 C58 C59 177.5(19) .
C56 C57 C58 C89 176(3) .
C72 C57 C58 C89 -6(5) .
C56 N8 C59 C60 -177(2) .
Zn2 N8 C59 C60 12(3) .
C56 N8 C59 C58 -2(2) .
Zn2 N8 C59 C58 -173.7(12) .
C57 C58 C59 N8 2(2) .
C89 C58 C59 N8 -176.2(17) .
C57 C58 C59 C60 177.4(16) .
C89 C58 C59 C60 -1(2) .
N8 C59 C60 C61 5(4) .
C58 C59 C60 C61 -170(2) .
N8 C59 C60 C90 175(2) .
C58 C59 C60 C90 1(2) .
C59 C60 C61 N9 -9(3) .
C90 C60 C61 N9 -177.7(16) .
C59 C60 C61 C62 -176(2) .
C90 C60 C61 C62 15(3) .
C64 N9 C61 C60 177.3(17) .
Zn2 N9 C61 C60 -3(3) .
C64 N9 C61 C62 -13(2) .
Zn2 N9 C61 C62 166.8(14) .
C60 C61 C62 C63 -171(2) .
N9 C61 C62 C63 21(2) .
C60 C61 C62 C73 81(3) .
N9 C61 C62 C73 -87.6(19) .
C61 C62 C63 C64 -21(2) .
C73 C62 C63 C64 87(2) .
C61 C62 C63 C77 100(2) .
C73 C62 C63 C77 -151.8(17) .
C61 N9 C64 C65 176.8(17) .
Zn2 N9 C64 C65 -3(3) .
C61 N9 C64 C63 -3(2) .
Zn2 N9 C64 C63 177.5(14) .
C62 C63 C64 N9 17(2) .
C77 C63 C64 N9 -100(2) .
C62 C63 C64 C65 -163.3(18) .
C77 C63 C64 C65 80(3) .
N6 C46 C65 C64 2(3) .
C47 C46 C65 C64 178.8(17) .
N9 C64 C65 C46 6(3) .
C63 C64 C65 C46 -174(2) .
C54 C53 C70 C71 -92(3) .
C52 C53 C70 C71 78(4) .
C61 C62 C73 C74 -172(2) .
C63 C62 C73 C74 85(3) .
C62 C73 C74 C75 -170(2) .
C76 O6 C75 O5 6(4) .
C76 O6 C75 C74 -176(2) .
C73 C74 C75 O6 165(3) .
C73 C74 C75 O5 -17(4) .
C83 C78 C79 C80 7(3) .
C68 C78 C79 C80 -177.4(16) .
C78 C79 C80 C81 -7(3) .
C79 C80 C81 C82 4(3) .
C79 C80 C81 C84 178.2(15) .
C80 C81 C82 C83 -2(3) .
C84 C81 C82 C83 -175.8(16) .
C68 C78 C83 C82 -179.8(17) .
C79 C78 C83 C82 -5(3) .
C81 C82 C83 C78 2(3) .
C80 C81 C84 C85 -34(3) .
C82 C81 C84 C85 140.4(19) .
C80 C81 C84 C88 140.9(18) .
C82 C81 C84 C88 -45(2) .
C88 C84 C85 C86 5(3) .
C81 C84 C85 C86 180.0(16) .
C87 N10 C86 C85 -3(3) .
Zn2 N10 C86 C85 174.4(13) 2_656
C84 C85 C86 N10 -2(3) .
C86 N10 C87 C88 5(3) .
Zn2 N10 C87 C88 -172.2(13) 2_656
N10 C87 C88 C84 -2(3) .
C85 C84 C88 C87 -3(2) .
C81 C84 C88 C87 -178.2(15) .
C59 C58 C89 O4 174(2) .
C57 C58 C89 O4 -2(5) .
C59 C58 C89 C90 0(2) .
C57 C58 C89 C90 -176(3) .
O4 C89 C90 C60 -174(2) .
C58 C89 C90 C60 0(2) .
C61 C60 C90 C89 170.9(19) .
C59 C60 C90 C89 -1(2) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.049 0.056 0.299 319 55 ' '
2 -0.015 0.556 0.701 318 55 ' '
