#------------------------------------------------------------------------------
#$Date: 2019-11-25 21:17:01 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241837 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/16/4131664.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_4131664
loop_
_publ_author_name
'Liang, Cong-Cong'
'Shi, Zhao-Lin'
'He, Chun-Ting'
'Tan, Jing'
'Zhou, Hu-Die'
'Zhou, Hao-Long'
'Lee, Yongjin'
'Zhang, Yue-Biao'
_publ_section_title
;
 Engineering of Pore Geometry for Ultrahigh Capacity Methane Storage in
 Mesoporous Metal-Organic Frameworks.
;
_journal_issue                   38
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13300
_journal_page_last               13303
_journal_paper_doi               10.1021/jacs.7b08347
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C40 H24 N8 O13 Zn4'
_chemical_formula_sum            'C40 H24 N8 O13 Zn4'
_chemical_formula_weight         1086.15
_chemical_melting_point          ?
_chemical_name_common            ST-1
_chemical_name_systematic        ST-1
_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   'rigid body and difmap'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   44.055(6)
_cell_length_b                   44.055(6)
_cell_length_c                   18.729(4)
_cell_measurement_reflns_used    59773
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.1
_cell_measurement_theta_min      1.7
_cell_volume                     31480(9)
_computing_cell_refinement       HKL3000
_computing_data_collection       'local program'
_computing_data_reduction        HKL3000
_computing_molecular_graphics
;
Bruker SHELXTL Bruker-AXS, Madison WI
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
and local programs
;
_computing_publication_material  'Bruker SHELXTL Bruker-AXS, Madison WI'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/4 Bruker-AXS, Madison WI'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean '8192 x 8192 pixels'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'marXperts MX300 CCD Detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82653
_diffrn_reflns_av_R_equivalents  0.0156
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29414
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        22.061
_diffrn_reflns_theta_max         22.061
_diffrn_reflns_theta_min         1.660
_diffrn_source                   'SSRF BL-17B'
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.344
_exptl_crystal_description       block
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   0.976
_exptl_transmission_factor_min   0.971
_refine_diff_density_max         0.133
_refine_diff_density_min         -0.124
_refine_diff_density_rms         0.019
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_coef       0.0035(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014)'
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         16304
_refine_ls_number_restraints     415
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0462
_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)+(0.1144P)²+0.3120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1468
_refine_ls_wR_factor_ref         0.1552
_reflns_Friedel_coverage         0.918
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                14904
_reflns_number_total             16304
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b08347_si_002.cif
_cod_data_source_block           ST-1_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'none' was changed to '?'
-- the value is undefined or not given.

data item '_exptl_absorpt_correction_type' value 'multi scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        31480(11)
_cod_database_code               4131664
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.873
_shelx_estimated_absorpt_t_max   0.933
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, 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 0.52095(3) 0.57975(3) 0.78829(7) 0.2583(5) Uani 1 1 d . .
Zn2 Zn 0.59719(2) 0.61357(2) 0.86632(5) 0.2286(4) Uani 1 1 d . .
Zn3 Zn 0.59220(2) 0.62357(2) 0.69649(5) 0.2284(4) Uani 1 1 d . .
Zn4 Zn 0.56831(3) 0.66419(3) 0.80607(6) 0.2440(5) Uani 1 1 d . .
O1 O 0.56985(11) 0.62089(10) 0.7897(2) 0.2149(13) Uani 1 1 d . .
O2 O 0.5904(2) 0.68806(16) 0.8987(3) 0.263(2) Uani 1 1 d . U
O3 O 0.61129(17) 0.65235(18) 0.9370(3) 0.266(2) Uani 1 1 d . U
O4 O 0.6000(2) 0.66595(17) 1.6445(3) 0.278(2) Uani 1 1 d . U
O5 O 0.5886(2) 0.69886(16) 1.7259(4) 0.277(2) Uani 1 1 d . U
O6 O 0.6185(2) 0.97711(17) 1.3270(4) 0.308(3) Uani 1 1 d . U
O7 O 0.62290(18) 0.98710(15) 1.2035(4) 0.276(2) Uani 1 1 d . U
O8 O 0.51718(18) 0.65388(19) 0.8122(4) 0.276(2) Uani 1 1 d . U
O9 O 0.48579(19) 0.5928(2) 0.7972(6) 0.324(3) Uani 1 1 d . U
O10 O 0.5120(2) 0.5485(2) 0.8689(5) 0.331(4) Uani 1 1 d . U
O11 O 0.5658(3) 0.5714(2) 0.9233(5) 0.338(4) Uani 1 1 d . U
O12 O 0.4896(2) 0.4438(2) 1.1944(5) 0.314(3) Uani 1 1 d . U
O13 O 0.4385(2) 0.41608(17) 1.1305(3) 0.270(2) Uani 1 1 d . U
N1 N 0.6233(4) 0.7340(3) 1.2327(4) 0.364(6) Uani 1 1 d . U
H1 H 0.6234 0.7195 1.2633 0.437 Uiso 1 1 calc R U
N2 N 0.6216(4) 0.7930(2) 1.4374(4) 0.353(6) Uani 1 1 d . U
H2 H 0.6229 0.8119 1.4532 0.424 Uiso 1 1 calc R U
N3 N 0.6261(4) 0.8419(3) 1.2098(5) 0.364(6) Uani 1 1 d . U
H3 H 0.6278 0.8390 1.1649 0.437 Uiso 1 1 calc R U
N7 N 0.3558(2) 0.6189(2) 0.8299(10) 0.399(8) Uani 1 1 d . U
H7 H 0.3419 0.6015 0.8036 0.479 Uiso 1 1 d R U
N8 N 0.36879(19) 0.6791(3) 0.8204(9) 0.369(8) Uani 1 1 d . U
C1 C 0.6038(3) 0.6773(3) 0.9461(5) 0.259(3) Uani 1 1 d D U
C2 C 0.6114(2) 0.69464(19) 1.0213(3) 0.286(4) Uani 1 1 d DG U
C3 C 0.6218(3) 0.68111(19) 1.0770(4) 0.331(6) Uani 1 1 d G U
H3A H 0.6258 0.6626 1.0687 0.397 Uiso 1 1 calc R U
C4 C 0.6264(3) 0.6953(2) 1.1451(3) 0.364(8) Uani 1 1 d G U
H4 H 0.6334 0.6863 1.1824 0.437 Uiso 1 1 calc R U
C5 C 0.6205(3) 0.7230(2) 1.1575(3) 0.333(6) Uani 1 1 d G U
C6 C 0.6100(3) 0.7366(2) 1.1018(4) 0.358(8) Uani 1 1 d G U
H6 H 0.6061 0.7551 1.1101 0.429 Uiso 1 1 calc R U
C7 C 0.6054(3) 0.7224(2) 1.0337(3) 0.313(5) Uani 1 1 d G U
H7A H 0.5984 0.7314 0.9965 0.375 Uiso 1 1 calc R U
C8 C 0.5982(3) 0.6938(3) 1.6631(6) 0.270(3) Uani 1 1 d D U
C9 C 0.6062(3) 0.72118(18) 1.6030(3) 0.284(4) Uani 1 1 d DG U
C10 C 0.6039(3) 0.7510(2) 1.6164(3) 0.324(6) Uani 1 1 d G U
H10 H 0.5991 0.7555 1.6623 0.389 Uiso 1 1 calc R U
C11 C 0.6088(3) 0.77408(17) 1.5612(4) 0.317(6) Uani 1 1 d G U
H11 H 0.6072 0.7940 1.5701 0.381 Uiso 1 1 calc R U
C12 C 0.6160(3) 0.76736(18) 1.4926(3) 0.317(6) Uani 1 1 d G U
C13 C 0.6183(3) 0.7375(2) 1.4792(3) 0.351(8) Uani 1 1 d G U
H13 H 0.6231 0.7330 1.4333 0.421 Uiso 1 1 calc R U
C14 C 0.6134(3) 0.71446(18) 1.5345(4) 0.336(7) Uani 1 1 d G U
H14 H 0.6150 0.6945 1.5255 0.404 Uiso 1 1 calc R U
C15 C 0.6214(3) 0.9683(2) 1.2614(7) 0.274(4) Uani 1 1 d D U
C16 C 0.6245(2) 0.93614(15) 1.2483(4) 0.293(4) Uani 1 1 d DG U
C17 C 0.6250(3) 0.9244(2) 1.1797(3) 0.382(9) Uani 1 1 d G U
H17 H 0.6258 0.9376 1.1404 0.458 Uiso 1 1 calc R U
C18 C 0.6244(3) 0.8928(2) 1.1698(3) 0.370(8) Uani 1 1 d G U
H18 H 0.6247 0.8849 1.1239 0.444 Uiso 1 1 calc R U
C19 C 0.6232(3) 0.87295(17) 1.2286(4) 0.318(6) Uani 1 1 d G U
C20 C 0.6227(3) 0.88472(19) 1.2972(3) 0.337(6) Uani 1 1 d G U
H20 H 0.6220 0.8715 1.3365 0.404 Uiso 1 1 calc R U
C21 C 0.6234(2) 0.91631(19) 1.3071(3) 0.305(5) Uani 1 1 d G U
H21 H 0.6231 0.9242 1.3530 0.366 Uiso 1 1 calc R U
C22 C 0.6265(3) 0.81753(18) 1.2522(3) 0.378(9) Uani 1 1 d G U
N4 N 0.6264(3) 0.7893(2) 1.2189(2) 0.344(6) Uani 1 1 d G U
C23 C 0.6257(3) 0.76258(17) 1.2596(3) 0.339(7) Uani 1 1 d G U
N5 N 0.6251(3) 0.76409(17) 1.3337(3) 0.342(6) Uani 1 1 d G U
C24 C 0.6251(3) 0.7923(2) 1.3670(2) 0.341(7) Uani 1 1 d G U
N6 N 0.6258(3) 0.81904(17) 1.3263(3) 0.344(5) Uani 1 1 d G U
C25 C 0.4898(3) 0.6246(4) 0.8058(7) 0.276(4) Uani 1 1 d D U
C26 C 0.45258(19) 0.6220(3) 0.8172(7) 0.334(6) Uani 1 1 d DG U
C27 C 0.45232(18) 0.65339(19) 0.8221(6) 0.330(6) Uani 1 1 d G U
H27 H 0.4733 0.6746 0.8231 0.397 Uiso 1 1 calc R U
C28 C 0.4206(2) 0.65308(18) 0.8255(7) 0.403(11) Uani 1 1 d G U
H28 H 0.4205 0.6741 0.8288 0.483 Uiso 1 1 calc R U
C29 C 0.38923(18) 0.6214(2) 0.8240(8) 0.361(9) Uani 1 1 d G U
C30 C 0.38948(19) 0.59006(18) 0.8191(8) 0.383(10) Uani 1 1 d G U
H30 H 0.3685 0.5689 0.8181 0.460 Uiso 1 1 calc R U
C31 C 0.4212(3) 0.5904(2) 0.8157(7) 0.381(9) Uani 1 1 d G U
H31 H 0.4213 0.5694 0.8123 0.457 Uiso 1 1 calc R U
C32 C 0.3463(3) 0.6451(3) 0.8205(10) 0.331(7) Uani 1 1 d . U
C33 C 0.5330(4) 0.5502(3) 0.9197(7) 0.286(4) Uani 1 1 d D U
C34 C 0.5161(3) 0.52058(19) 0.9757(4) 0.295(4) Uani 1 1 d DG U
C35 C 0.4808(2) 0.4954(2) 0.9720(4) 0.317(5) Uani 1 1 d G U
H35 H 0.4670 0.4960 0.9351 0.381 Uiso 1 1 calc R U
C36 C 0.46606(18) 0.4692(2) 1.0235(5) 0.303(4) Uani 1 1 d G U
H36 H 0.4424 0.4524 1.0211 0.364 Uiso 1 1 calc R U
C37 C 0.4867(2) 0.4683(2) 1.0787(4) 0.293(4) Uani 1 1 d DG U
C38 C 0.5220(2) 0.4935(3) 1.0823(5) 0.371(8) Uani 1 1 d G U
H38 H 0.5358 0.4928 1.1192 0.445 Uiso 1 1 calc R U
C39 C 0.53673(19) 0.5196(2) 1.0308(5) 0.322(5) Uani 1 1 d G U
H39 H 0.5604 0.5365 1.0332 0.386 Uiso 1 1 calc R U
C40 C 0.4704(4) 0.4397(3) 1.1394(7) 0.288(4) Uani 1 1 d D U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0050 0.0020 '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 0.0090 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0160 0.0090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.1740 1.9090 '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
O9 Zn1 O10 103.7(4) . .
O9 Zn1 O12 102.8(4) . 4_664
O10 Zn1 O12 114.1(4) . 4_664
O9 Zn1 O1 113.1(3) . .
O10 Zn1 O1 112.1(3) . .
O12 Zn1 O1 110.5(3) 4_664 .
O11 Zn2 O6 119.2(4) . 6_654
O11 Zn2 O3 102.5(4) . .
O6 Zn2 O3 106.4(3) 6_654 .
O11 Zn2 O1 110.1(3) . .
O6 Zn2 O1 110.6(3) 6_654 .
O3 Zn2 O1 107.0(2) . .
O7 Zn3 O4 110.0(3) 6_654 1_554
O7 Zn3 O1 114.0(3) 6_654 .
O4 Zn3 O1 109.7(2) 1_554 .
O7 Zn3 O13 105.6(3) 6_654 4_664
O4 Zn3 O13 104.0(3) 1_554 4_664
O1 Zn3 O13 113.1(3) . 4_664
O1 Zn4 O5 113.8(2) . 1_554
O1 Zn4 O2 113.5(2) . .
O5 Zn4 O2 109.4(3) 1_554 .
O1 Zn4 O8 111.0(2) . .
O5 Zn4 O8 103.3(3) 1_554 .
O2 Zn4 O8 104.9(3) . .
Zn4 O1 Zn3 109.7(2) . .
Zn4 O1 Zn2 111.1(2) . .
Zn3 O1 Zn2 108.70(19) . .
Zn4 O1 Zn1 109.66(19) . .
Zn3 O1 Zn1 108.7(2) . .
Zn2 O1 Zn1 109.0(2) . .
C1 O2 Zn4 126.7(6) . .
C1 O3 Zn2 134.7(6) . .
C8 O4 Zn3 133.4(6) . 1_556
C8 O5 Zn4 127.0(6) . 1_556
C15 O6 Zn2 132.2(7) . 5_565
C15 O7 Zn3 130.1(7) . 5_565
C25 O8 Zn4 127.1(7) . .
C25 O9 Zn1 128.9(7) . .
C33 O10 Zn1 129.6(8) . .
C33 O11 Zn2 131.6(8) . .
C40 O12 Zn1 132.2(7) . 4_665
C40 O13 Zn3 128.1(7) . 4_665
C23 N1 C5 129.4(8) . .
C23 N1 H1 115.3 . .
C5 N1 H1 115.3 . .
C24 N2 C12 131.6(7) . .
C24 N2 H2 114.2 . .
C12 N2 H2 114.2 . .
C22 N3 C19 129.9(7) . .
C22 N3 H3 115.0 . .
C19 N3 H3 115.0 . .
C32 N7 C29 130.0(10) . .
C32 N7 H7 106.7 . .
C29 N7 H7 105.5 . .
C32 N8 C32 116.9(10) . 2_665
O2 C1 O3 125.3(9) . .
O2 C1 C2 118.1(9) . .
O3 C1 C2 116.6(9) . .
C3 C2 C7 120.0 . .
C3 C2 C1 120.3(7) . .
C7 C2 C1 119.6(7) . .
C2 C3 C4 120.0 . .
C2 C3 H3A 120.0 . .
C4 C3 H3A 120.0 . .
C5 C4 C3 120.0 . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C6 C5 C4 120.0 . .
C6 C5 N1 124.7(6) . .
C4 C5 N1 115.1(6) . .
C5 C6 C7 120.0 . .
C5 C6 H6 120.0 . .
C7 C6 H6 120.0 . .
C6 C7 C2 120.0 . .
C6 C7 H7A 120.0 . .
C2 C7 H7A 120.0 . .
O5 C8 O4 125.0(9) . .
O5 C8 C9 119.0(9) . .
O4 C8 C9 115.9(9) . .
C10 C9 C14 120.0 . .
C10 C9 C8 120.5(7) . .
C14 C9 C8 119.3(7) . .
C11 C10 C9 120.0 . .
C11 C10 H10 120.0 . .
C9 C10 H10 120.0 . .
C10 C11 C12 120.0 . .
C10 C11 H11 120.0 . .
C12 C11 H11 120.0 . .
C11 C12 C13 120.0 . .
C11 C12 N2 117.3(6) . .
C13 C12 N2 122.7(6) . .
C14 C13 C12 120.0 . .
C14 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C13 C14 C9 120.0 . .
C13 C14 H14 120.0 . .
C9 C14 H14 120.0 . .
O6 C15 O7 123.6(9) . .
O6 C15 C16 119.8(9) . .
O7 C15 C16 116.5(10) . .
C17 C16 C21 120.0 . .
C17 C16 C15 121.7(7) . .
C21 C16 C15 117.9(7) . .
C18 C17 C16 120.0 . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
C17 C18 C19 120.0 . .
C17 C18 H18 120.0 . .
C19 C18 H18 120.0 . .
C20 C19 C18 120.0 . .
C20 C19 N3 126.1(6) . .
C18 C19 N3 113.6(6) . .
C19 C20 C21 120.0 . .
C19 C20 H20 120.0 . .
C21 C20 H20 120.0 . .
C20 C21 C16 120.0 . .
C20 C21 H21 120.0 . .
C16 C21 H21 120.0 . .
N3 C22 N4 117.1(6) . .
N3 C22 N6 122.9(6) . .
N4 C22 N6 120.0 . .
C23 N4 C22 120.0 . .
N1 C23 N4 124.0(6) . .
N1 C23 N5 115.8(6) . .
N4 C23 N5 120.0 . .
C24 N5 C23 120.0 . .
N2 C24 N6 118.7(5) . .
N2 C24 N5 121.1(5) . .
N6 C24 N5 120.0 . .
C24 N6 C22 120.0 . .
O8 C25 O9 130.0(10) . .
O8 C25 C26 119.1(10) . .
O9 C25 C26 110.5(9) . .
C27 C26 C31 120.0 . .
C27 C26 C25 117.1(8) . .
C31 C26 C25 122.7(8) . .
C26 C27 C28 120.0 . .
C26 C27 H27 120.0 . .
C28 C27 H27 120.0 . .
C29 C28 C27 120.0 . .
C29 C28 H28 120.0 . .
C27 C28 H28 120.0 . .
C30 C29 C28 120.0 . .
C30 C29 N7 116.8(7) . .
C28 C29 N7 123.2(7) . .
C29 C30 C31 120.0 . .
C29 C30 H30 120.0 . .
C31 C30 H30 120.0 . .
C30 C31 C26 120.0 . .
C30 C31 H31 120.0 . .
C26 C31 H31 120.0 . .
N8 C32 N8 123.1(10) . 3_565
N8 C32 N7 124.1(12) . .
N8 C32 N7 112.3(11) 3_565 .
O11 C33 O10 126.6(10) . .
O11 C33 C34 118.4(12) . .
O10 C33 C34 114.6(12) . .
C35 C34 C39 120.0 . .
C35 C34 C33 121.1(9) . .
C39 C34 C33 118.9(9) . .
C34 C35 C36 120.0 . .
C34 C35 H35 120.0 . .
C36 C35 H35 120.0 . .
C37 C36 C35 120.0 . .
C37 C36 H36 120.0 . .
C35 C36 H36 120.0 . .
C36 C37 C38 120.0 . .
C36 C37 C40 121.1(9) . .
C38 C37 C40 118.9(8) . .
C39 C38 C37 120.0 . .
C39 C38 H38 120.0 . .
C37 C38 H38 120.0 . .
C38 C39 C34 120.0 . .
C38 C39 H39 120.0 . .
C34 C39 H39 120.0 . .
O13 C40 O12 126.8(11) . .
O13 C40 C37 115.7(11) . .
O12 C40 C37 117.3(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O9 1.910(7) .
Zn1 O10 1.947(8) .
Zn1 O12 1.975(8) 4_664
Zn1 O1 2.006(4) .
Zn2 O11 1.982(7) .
Zn2 O6 1.991(7) 6_654
Zn2 O3 1.999(6) .
Zn2 O1 2.001(4) .
Zn3 O7 1.940(6) 6_654
Zn3 O4 1.977(6) 1_554
Zn3 O1 1.978(5) .
Zn3 O13 2.011(6) 4_664
Zn4 O1 1.966(4) .
Zn4 O5 2.005(6) 1_554
Zn4 O2 2.010(7) .
Zn4 O8 2.066(6) .
O2 C1 1.280(11) .
O3 C1 1.308(10) .
O4 C8 1.314(11) .
O4 Zn3 1.977(6) 1_556
O5 C8 1.308(11) .
O5 Zn4 2.005(6) 1_556
O6 C15 1.312(12) .
O6 Zn2 1.991(7) 5_565
O7 C15 1.347(12) .
O7 Zn3 1.940(6) 5_565
O8 C25 1.256(11) .
O9 C25 1.333(12) .
O10 C33 1.303(14) .
O11 C33 1.271(14) .
O12 C40 1.288(14) .
O12 Zn1 1.975(8) 4_665
O13 C40 1.273(13) .
O13 Zn3 2.012(6) 4_665
N1 C23 1.313(9) .
N1 C5 1.472(9) .
N1 H1 0.8600 .
N2 C24 1.330(9) .
N2 C12 1.456(9) .
N2 H2 0.8600 .
N3 C22 1.342(9) .
N3 C19 1.478(9) .
N3 H3 0.8600 .
N7 C32 1.420(12) .
N7 C29 1.425(10) .
N7 H7 0.8601 .
N8 C32 1.323(11) .
N8 C32 1.381(11) 2_665
C1 C2 1.558(10) .
C2 C3 1.3900 .
C2 C7 1.3900 .
C3 C4 1.3900 .
C3 H3A 0.9300 .
C4 C5 1.3900 .
C4 H4 0.9300 .
C5 C6 1.3900 .
C6 C7 1.3900 .
C6 H6 0.9300 .
C7 H7A 0.9300 .
C8 C9 1.556(11) .
C9 C10 1.3900 .
C9 C14 1.3900 .
C10 C11 1.3900 .
C10 H10 0.9300 .
C11 C12 1.3900 .
C11 H11 0.9300 .
C12 C13 1.3900 .
C13 C14 1.3900 .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C16 1.510(11) .
C16 C17 1.3900 .
C16 C21 1.3900 .
C17 C18 1.3900 .
C17 H17 0.9300 .
C18 C19 1.3900 .
C18 H18 0.9300 .
C19 C20 1.3900 .
C20 C21 1.3900 .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 N4 1.3900 .
C22 N6 1.3900 .
N4 C23 1.3900 .
C23 N5 1.3900 .
N5 C24 1.3900 .
C24 N6 1.3900 .
C25 C26 1.598(12) .
C26 C27 1.3900 .
C26 C31 1.3900 .
C27 C28 1.3900 .
C27 H27 0.9300 .
C28 C29 1.3900 .
C28 H28 0.9300 .
C29 C30 1.3900 .
C30 C31 1.3900 .
C30 H30 0.9300 .
C31 H31 0.9300 .
C32 N8 1.381(11) 3_565
C33 C34 1.545(12) .
C34 C35 1.3900 .
C34 C39 1.3900 .
C35 C36 1.3900 .
C35 H35 0.9300 .
C36 C37 1.3900 .
C36 H36 0.9300 .
C37 C38 1.3900 .
C37 C40 1.578(12) .
C38 C39 1.3900 .
C38 H38 0.9300 .
C39 H39 0.9300 .
