#------------------------------------------------------------------------------
#$Date: 2020-02-04 22:41:46 +0200 (Tue, 04 Feb 2020) $
#$Revision: 247748 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/29/7702946.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_7702946
loop_
_publ_author_name
'Ríos Gómez, María Laura'
'Lampronti, Giulio Isacco'
'Yang, Yongjian'
'Mauro, John C.'
'Bennett, Thomas Douglas'
_publ_section_title
;
 Relating structural disorder and melting in complex mixed ligand zeolitic
 imidazolate framework glasses.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              850
_journal_page_last               857
_journal_paper_doi               10.1039/c9dt03559a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         '(Zn1 C7.77 N4 H7.17)*0.325(C5 N1 O1 H11)'
_chemical_formula_sum            'C18.78 H21.46 N8.65 O0.65 Zn2'
_chemical_formula_weight         509.55
_chemical_name_common
'Zinc (imdazolate, benzimidazolate, 5-methyl-benzimidazolate) solid solution'
_chemical_name_systematic        ZIF-UC-1g
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_primary     mixed
_atom_sites_solution_secondary   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-07-26 deposited with the CCDC.	2019-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.6574(5)
_cell_length_b                   15.9532(5)
_cell_length_c                   18.5634(7)
_cell_measurement_reflns_used    3869
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      63.8120
_cell_measurement_theta_min      2.7540
_cell_volume                     4636.9(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1183
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9295
_diffrn_measured_fraction_theta_max 0.9979
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   37.00   77.00   1.0000    5.8800
omega____ theta____ kappa____ phi______ frames
    -       51.2500  -45.0000  -90.0000 40

#__ type_ start__ end____ width___ exp.time_
  2 omega   47.00   87.00   1.0000    5.8800
omega____ theta____ kappa____ phi______ frames
    -      102.5000 -104.0000    0.0000 40

#__ type_ start__ end____ width___ exp.time_
  3 omega   27.00   69.00   1.0000    5.8800
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -32.0000   90.0000 42

#__ type_ start__ end____ width___ exp.time_
  4 omega   24.00   55.00   1.0000    5.8800
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -43.0000  150.0000 31

#__ type_ start__ end____ width___ exp.time_
  5 omega  114.00  169.00   1.0000    5.8800
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -21.0000   60.0000 55

#__ type_ start__ end____ width___ exp.time_
  6 omega  116.00  177.00   1.0000    5.8800
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -21.0000   90.0000 61

#__ type_ start__ end____ width___ exp.time_
  7 omega  120.00  172.00   1.0000    5.8800
omega____ theta____ kappa____ phi______ frames
    -      102.5000   77.0000  120.0000 52

#__ type_ start__ end____ width___ exp.time_
  8 omega  127.00  160.00   1.0000    5.8800
omega____ theta____ kappa____ phi______ frames
    -      102.5000  100.0000  144.7145 33

#__ type_ start__ end____ width___ exp.time_
  9 omega  123.00  149.00   1.0000    5.8800
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -21.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 10 omega  114.00  165.00   1.0000    5.8800
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -21.0000 -150.0000 51

#__ type_ start__ end____ width___ exp.time_
 11 omega   75.00  100.00   1.0000    5.8800
omega____ theta____ kappa____ phi______ frames
    -       51.2500  125.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
 12 omega   27.00   60.00   1.0000    5.8800
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -32.0000 -120.0000 33

#__ type_ start__ end____ width___ exp.time_
 13 omega   49.00   74.00   1.0000    5.8800
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -43.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
 14 omega   60.00   85.00   1.0000    5.8800
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -54.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
 15 omega   31.00   56.00   1.0000    5.8800
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -43.0000    0.0000 25

#__ type_ start__ end____ width___ exp.time_
 16 omega  -19.00   45.00   1.0000    5.8800
omega____ theta____ kappa____ phi______ frames
    -       51.2500  -30.0000  120.0000 64

#__ type_ start__ end____ width___ exp.time_
 17 omega  -28.00   64.00   1.0000    5.8800
omega____ theta____ kappa____ phi______ frames
    -       51.2500  -30.0000    0.0000 92

#__ type_ start__ end____ width___ exp.time_
 18 omega  -26.00   47.00   1.0000    1.4700
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -180.0000 73

#__ type_ start__ end____ width___ exp.time_
 19 omega  -24.00    1.00   1.0000    5.8800
omega____ theta____ kappa____ phi______ frames
    -       51.2500  -45.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
 20 omega   36.00   82.00   1.0000    1.4700
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000  150.0000 46

;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0768071000
_diffrn_orient_matrix_UB_12      0.0234181000
_diffrn_orient_matrix_UB_13      0.0479295000
_diffrn_orient_matrix_UB_21      -0.0206160000
_diffrn_orient_matrix_UB_22      -0.0936778000
_diffrn_orient_matrix_UB_23      0.0103585000
_diffrn_orient_matrix_UB_31      0.0580554000
_diffrn_orient_matrix_UB_32      -0.0020883000
_diffrn_orient_matrix_UB_33      0.0668634000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10112
_diffrn_reflns_theta_full        66.9682
_diffrn_reflns_theta_max         63.9444
_diffrn_reflns_theta_min         2.3801
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.75
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_description       equant
_exptl_crystal_F_000             2319.76
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.961
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3836
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.298
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0785
_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)+(0.1023P)²+14.2924P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2299
_refine_ls_wR_factor_ref         0.2349
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3390
_reflns_number_total             3836
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt03559a2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7702944--7702946.cif.'
_cod_original_formula_sum        'Zn2 C18.78 H21.46 N8.65 O.65'
_cod_database_code               7702946
_shelx_shelxl_version_number     2018/3
_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.
;
_reflns_odcompleteness_completeness 92.95
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, 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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.80588(6) 0.36655(6) 0.10512(6) 0.0655(4) Uani 1 1 d . . . . .
Zn2 Zn 1.00484(6) 0.67341(6) 0.17342(5) 0.0637(4) Uani 1 1 d . . . . .
N2 N 0.9367(4) 0.1994(4) 0.2334(3) 0.0674(15) Uani 1 1 d . . . . .
N5 N 0.6812(4) 0.3450(4) 0.1162(3) 0.0636(14) Uani 1 1 d . . . . .
N6 N 0.5631(3) 0.2702(4) 0.1390(3) 0.0638(14) Uani 1 1 d . . . . .
N3 N 0.8421(4) 0.4691(4) 0.1575(4) 0.0710(16) Uani 1 1 d . . . . .
N4 N 0.9226(4) 0.5792(4) 0.1861(3) 0.0680(15) Uani 1 1 d . . . . .
N1 N 0.8666(4) 0.2707(4) 0.1505(3) 0.0666(15) Uani 1 1 d . . . . .
C4 C 0.9029(5) 0.5226(5) 0.1369(4) 0.0695(19) Uani 1 1 d . . . . .
H4 H 0.929070 0.520176 0.091934 0.083 Uiso 1 1 calc R U . . .
C1 C 0.9072(5) 0.2723(5) 0.2131(4) 0.0689(19) Uani 1 1 d . . . . .
H1 H 0.914035 0.320881 0.240172 0.083 Uiso 1 1 calc R U . . .
C7 C 0.6487(4) 0.2737(4) 0.1392(4) 0.0632(17) Uani 1 1 d . . . . .
H7 H 0.682513 0.229168 0.154396 0.076 Uiso 1 1 calc R U . . .
C2 C 0.9175(7) 0.1460(6) 0.1801(5) 0.094(3) Uani 1 1 d . . . . .
H2 H 0.931942 0.089517 0.177797 0.113 Uiso 1 1 calc R U . . .
C3 C 0.8727(7) 0.1902(6) 0.1299(5) 0.100(3) Uani 1 1 d . . . . .
H3 H 0.849766 0.168042 0.087835 0.121 Uiso 1 1 calc R U . . .
C5 C 0.8737(8) 0.5597(7) 0.2424(6) 0.121(4) Uani 1 1 d . . . . .
H5 H 0.873674 0.586940 0.286627 0.145 Uiso 1 1 calc R U . . .
C6 C 0.8241(8) 0.4932(7) 0.2242(7) 0.128(5) Uani 1 1 d . . . . .
H6 H 0.783637 0.468318 0.254032 0.154 Uiso 1 1 calc R U . . .
C9A C 0.6117(5) 0.3937(5) 0.0993(5) 0.077(2) Uani 0.524(13) 1 d . . P A 1
H9A H 0.613170 0.448045 0.081155 0.092 Uiso 0.524(13) 1 calc R U P A 1
C8A C 0.5386(5) 0.3471(5) 0.1144(5) 0.077(2) Uani 0.524(13) 1 d . . P A 1
H8A H 0.482572 0.365369 0.108736 0.093 Uiso 0.524(13) 1 calc R U P A 1
C9B C 0.6117(5) 0.3937(5) 0.0993(5) 0.077(2) Uani 0.476(13) 1 d . . P A 2
C8B C 0.5386(5) 0.3471(5) 0.1144(5) 0.077(2) Uani 0.476(13) 1 d . . P A 2
C13 C 0.4585(13) 0.3737(11) 0.0954(10) 0.081(3) Uiso 0.476(13) 1 d . . P A 2
H13 H 0.410457 0.341023 0.104212 0.097 Uiso 0.476(13) 1 calc R U P A 2
C10 C 0.6054(12) 0.4677(11) 0.0633(9) 0.081(3) Uiso 0.476(13) 1 d . . P A 2
H10 H 0.654163 0.497834 0.051047 0.097 Uiso 0.476(13) 1 calc R U P A 2
C11 C 0.5276(11) 0.4966(12) 0.0458(9) 0.081(3) Uiso 0.476(13) 1 d . . P A 2
H11 H 0.522584 0.547720 0.022146 0.097 Uiso 0.476(13) 1 calc R U P A 2
C12 C 0.4525(12) 0.4503(11) 0.0628(9) 0.081(3) Uiso 0.476(13) 1 d . . P A 2
C14 C 0.372(8) 0.476(8) 0.050(5) 0.081(3) Uiso 0.066(18) 1 d . . P A 2
C15B C 0.8828(15) 0.3280(17) -0.0395(10) 0.097(4) Uiso 0.315(10) 1 d D . P B 3
H15B H 0.897604 0.273984 -0.025346 0.117 Uiso 0.315(10) 1 calc R U P B 3
N7B N 0.8375(4) 0.3764(5) 0.0029(4) 0.089(2) Uani 0.315(10) 1 d D . P B 3
N8B N 0.9072(4) 0.3576(5) -0.1028(4) 0.083(2) Uani 0.315(10) 1 d D . P B 3
C16B C 0.8295(8) 0.4651(10) -0.0306(9) 0.097(4) Uiso 0.315(10) 1 d G . P B 3
C17B C 0.8730(9) 0.4580(10) -0.0956(11) 0.097(4) Uiso 0.315(10) 1 d G . P B 3
C18 C 0.8799(11) 0.5270(13) -0.1410(8) 0.097(4) Uiso 0.315(10) 1 d G . P B 3
C19 C 0.8432(12) 0.6030(11) -0.1215(10) 0.097(4) Uiso 0.315(10) 1 d G . P B 3
C20 C 0.7997(12) 0.6101(10) -0.0565(11) 0.097(4) Uiso 0.315(10) 1 d G . P B 3
C21 C 0.7928(10) 0.5412(13) -0.0111(8) 0.097(4) Uiso 0.315(10) 1 d G . P B 3
C22 C 0.8463(19) 0.671(2) -0.1793(17) 0.097(4) Uiso 0.315(10) 1 d . . P B 3
C15A C 0.9055(6) 0.3493(6) -0.0325(6) 0.092(3) Uani 1 1 d . . . B 4
H15A H 0.951078 0.325011 -0.008141 0.111 Uiso 1 1 calc R U . B 4
N7A N 0.8375(4) 0.3764(5) 0.0029(4) 0.089(2) Uani 0.685(10) 1 d . . P B 4
N8A N 0.9072(4) 0.3576(5) -0.1028(4) 0.083(2) Uani 0.685(10) 1 d . . P B 4
C16A C 0.7797(9) 0.3871(13) -0.0564(8) 0.178(8) Uani 1 1 d . . . B 4
H16A H 0.721794 0.399265 -0.052906 0.214 Uiso 1 1 calc R U . B 4
C17A C 0.8251(8) 0.3763(11) -0.1199(7) 0.147(6) Uani 1 1 d . . . B 4
H17A H 0.803039 0.380984 -0.166209 0.177 Uiso 1 1 calc R U . B 4
N1S N 0.8500(18) 0.656(2) -0.0923(17) 0.244 Uiso 0.647(12) 1 d D U P . .
O1S O 0.9091(15) 0.5846(15) -0.1973(12) 0.244 Uiso 0.647(12) 1 d D U P . .
C2S C 0.736(2) 0.650(3) -0.0986(16) 0.244 Uiso 0.647(12) 1 d D U P B .
C5S C 0.817(2) 0.747(2) -0.1208(19) 0.244 Uiso 0.647(12) 1 d D U P B .
C3S C 0.885(2) 0.738(2) -0.066(2) 0.244 Uiso 0.647(12) 1 d D U P B .
C4S C 0.717(2) 0.637(2) -0.0186(17) 0.244 Uiso 0.647(12) 1 d D U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
N7A Zn1 N3 109.5(3) . .
N7B Zn1 N3 109.5(3) . .
N7A Zn1 N1 110.5(3) . .
N7B Zn1 N1 110.5(3) . .
N3 Zn1 N1 106.9(3) . .
N7A Zn1 N5 111.1(3) . .
N7B Zn1 N5 111.1(3) . .
N3 Zn1 N5 111.8(3) . .
N1 Zn1 N5 107.0(2) . .
N8B Zn2 N4 110.0(3) 5_765 .
N6 Zn2 N4 106.2(2) 8_765 .
N6 Zn2 N2 111.3(2) 8_765 3_755
N4 Zn2 N2 110.5(3) . 3_755
C1 N2 C2 105.8(6) . .
C1 N2 Zn2 126.6(5) . 3_745
C2 N2 Zn2 127.5(5) . 3_745
C7 N5 C9B 104.9(6) . .
C7 N5 C9A 104.9(6) . .
C7 N5 Zn1 124.1(5) . .
C9B N5 Zn1 130.9(5) . .
C9A N5 Zn1 130.9(5) . .
C7 N6 C8B 104.2(6) . .
C7 N6 C8A 104.2(6) . .
C7 N6 Zn2 124.6(5) . 8_755
C8A N6 Zn2 131.1(5) . 8_755
C6 N3 C4 103.5(7) . .
C6 N3 Zn1 129.4(6) . .
C4 N3 Zn1 126.2(5) . .
C4 N4 C5 104.4(7) . .
C4 N4 Zn2 125.8(5) . .
C5 N4 Zn2 129.9(6) . .
C1 N1 C3 103.6(7) . .
C1 N1 Zn1 125.9(5) . .
C3 N1 Zn1 130.4(6) . .
N4 C4 N3 113.9(7) . .
N2 C1 N1 113.9(7) . .
N5 C7 N6 114.9(6) . .
N2 C2 C3 106.9(8) . .
N1 C3 C2 109.7(8) . .
N4 C5 C6 108.5(9) . .
N3 C6 C5 109.6(9) . .
N5 C9A C8A 107.6(7) . .
N6 C8A C9A 108.4(7) . .
C10 C9B N5 131.4(10) . .
C10 C9B C8B 120.2(11) . .
N5 C9B C8B 107.6(7) . .
N6 C8B C13 128.5(11) . .
N6 C8B C9B 108.4(7) . .
C13 C8B C9B 122.4(10) . .
C12 C13 C8B 117.0(17) . .
C11 C10 C9B 118.8(17) . .
C10 C11 C12 121.2(18) . .
C14 C12 C13 115(6) . .
C14 C12 C11 125(6) . .
C13 C12 C11 120.3(18) . .
N7B C15B N8B 119(2) . .
C15B N7B C16B 109.9(14) . .
C15B N7B Zn1 131.9(11) . .
C16B N7B Zn1 116.0(9) . .
C15B N8B C17B 100.2(14) . .
C17B C16B C21 120.0 . .
C17B C16B N7B 103.5(13) . .
C21 C16B N7B 136.5(13) . .
C16B C17B C18 120.0 . .
C16B C17B N8B 107.5(13) . .
C18 C17B N8B 132.5(13) . .
C17B C18 C19 120.0 . .
C17B C18 O1S 162.4(14) . .
C19 C18 O1S 76.5(14) . .
N1S C19 C20 61.2(19) . .
N1S C19 C18 146(2) . .
C20 C19 C18 120.0 . .
N1S C19 C22 77(2) . .
C20 C19 C22 124.4(18) . .
C18 C19 C22 115.2(18) . .
N1S C19 O1S 120(2) . .
C20 C19 O1S 171.7(12) . .
C18 C19 O1S 53.6(12) . .
C22 C19 O1S 62.8(15) . .
N1S C19 C2S 69(2) . .
C20 C19 C2S 48.4(12) . .
C18 C19 C2S 140.4(15) . .
C22 C19 C2S 84.6(18) . .
O1S C19 C2S 139.8(15) . .
N1S C20 C19 44.4(17) . .
N1S C20 C21 145.6(18) . .
C19 C20 C21 120.0 . .
N1S C20 C2S 83.9(18) . .
C19 C20 C2S 84.5(18) . .
C21 C20 C2S 129.1(19) . .
N1S C20 C4S 127(2) . .
C19 C20 C4S 146.6(18) . .
C21 C20 C4S 83.0(18) . .
C2S C20 C4S 62.2(13) . .
C20 C21 C16B 120.0 . .
C20 C21 C4S 51.7(12) . .
C16B C21 C4S 157.1(14) . .
C19 C22 N1S 37.0(15) . .
C19 C22 C5S 93(2) . .
N1S C22 C5S 59(2) . .
C19 C22 O1S 65.4(17) . .
N1S C22 O1S 93(2) . .
C5S C22 O1S 148(2) . .
N8A C15A N7A 118.5(9) . .
C15A N7A C16A 99.5(9) . .
C15A N7A Zn1 131.0(7) . .
C16A N7A Zn1 126.2(7) . .
C15A N8A C17A 103.6(8) . .
C17A C16A N7A 108.3(11) . .
N8A C17A C16A 108.3(11) . .
C19 N1S C20 74(2) . .
C19 N1S C3S 161(3) . .
C20 N1S C3S 124(3) . .
C19 N1S C22 66(2) . .
C20 N1S C22 126(3) . .
C3S N1S C22 101(3) . .
C19 N1S C5S 123(3) . .
C20 N1S C5S 119(3) . .
C3S N1S C5S 55.6(13) . .
C22 N1S C5S 62(2) . .
C19 N1S C2S 79(3) . .
C20 N1S C2S 51.7(16) . .
C3S N1S C2S 115(3) . .
C22 N1S C2S 85(2) . .
C5S N1S C2S 74(2) . .
C18 O1S C22 100.8(17) . .
C18 O1S C19 49.8(8) . .
C22 O1S C19 51.8(13) . .
C20 C2S C4S 62.7(16) . .
C20 C2S N1S 44.5(14) . .
C4S C2S N1S 97.8(16) . .
C20 C2S C19 47.2(12) . .
C4S C2S C19 110(2) . .
N1S C2S C19 31.7(13) . .
C3S C5S N1S 57.7(14) . .
C3S C5S C22 100(2) . .
N1S C5S C22 58.8(16) . .
C5S C3S N1S 67(2) . .
C2S C4S C20 55.1(15) . .
C2S C4S C21 93(2) . .
C20 C4S C21 45.3(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N7A 1.968(7) .
Zn1 N7B 1.968(7) .
Zn1 N3 1.986(6) .
Zn1 N1 1.989(6) .
Zn1 N5 1.993(6) .
Zn2 N8B 1.966(7) 5_765
Zn2 N6 1.982(6) 8_765
Zn2 N4 1.993(6) .
Zn2 N2 2.000(6) 3_755
N2 C1 1.306(9) .
N2 C2 1.341(10) .
N5 C7 1.316(9) .
N5 C9B 1.374(10) .
N5 C9A 1.374(10) .
N6 C7 1.341(9) .
N6 C8B 1.364(10) .
N6 C8A 1.364(10) .
N3 C6 1.328(12) .
N3 C4 1.334(9) .
N4 C4 1.322(9) .
N4 C5 1.331(11) .
N1 C1 1.324(9) .
N1 C3 1.343(10) .
C2 C3 1.363(12) .
C5 C6 1.357(14) .
C9A C8A 1.393(11) .
C9B C10 1.360(19) .
C9B C8B 1.393(11) .
C8B C13 1.37(2) .
C13 C12 1.37(2) .
C10 C11 1.34(2) .
C11 C12 1.42(2) .
C11 C11 1.91(3) 5_665
C12 C14 1.35(13) .
C15B N7B 1.311(19) .
C15B N8B 1.322(19) .
N7B C16B 1.552(17) .
N8B C17B 1.694(16) .
C16B C17B 1.3900 .
C16B C21 1.3900 .
C17B C18 1.3900 .
C18 C19 1.3900 .
C18 O1S 1.47(3) .
C19 N1S 1.01(4) .
C19 C20 1.3900 .
C19 C22 1.53(4) .
C19 O1S 1.77(3) .
C19 C2S 1.89(4) .
C20 N1S 1.26(3) .
C20 C21 1.3900 .
C20 C2S 1.42(4) .
C20 C4S 1.53(3) .
C21 C4S 1.94(4) .
C22 N1S 1.63(4) .
C22 C5S 1.69(4) .
C22 O1S 1.73(4) .
C15A N8A 1.311(12) .
C15A N7A 1.323(12) .
N7A C16A 1.436(15) .
N8A C17A 1.357(14) .
C16A C17A 1.386(18) .
N1S C3S 1.503(19) .
N1S C5S 1.63(4) .
N1S C2S 1.796(16) .
C2S C4S 1.527(19) .
C5S C3S 1.468(19) .
