# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1959087'
loop_
_audit_author_name
_audit_author_address
'Maria Laura Rios Gomez'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2019-10-13 deposited with the CCDC.	2020-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        Zn(Im)1.72(bIm)0.28
_chemical_name_common            ZIF-62
_chemical_melting_point          ?
_chemical_formula_moiety         'C14.21 H12 N8 Zn2, 0.83*(C3 H8 O1)'
_chemical_formula_sum            'C16.69 H18.62 N8 O0.83 Zn2'
_chemical_formula_weight         475.35

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.6052(5)
_cell_length_b                   15.8374(6)
_cell_length_c                   18.1718(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4491.1(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5009
_cell_measurement_theta_min      4.6650
_cell_measurement_theta_max      64.2590

_exptl_crystal_description       Tetrahedral
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_F_000             2151.36
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    2.80102
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.77993
_exptl_absorpt_correction_T_max  1.00000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_radiation_monochromator  mirror
_diffrn_detector                 'CCD plate'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1183
_diffrn_reflns_number            11373
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.4314
_diffrn_reflns_theta_max         64.1310
_diffrn_reflns_theta_full        66.9682
_diffrn_measured_fraction_theta_max 0.9986
_diffrn_measured_fraction_theta_full 0.9335
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_orient_matrix_UB_11      0.0855081000
_diffrn_orient_matrix_UB_12      0.0043028000
_diffrn_orient_matrix_UB_13      0.0421615000
_diffrn_orient_matrix_UB_21      0.0113101000
_diffrn_orient_matrix_UB_22      -0.0959529000
_diffrn_orient_matrix_UB_23      -0.0095265000
_diffrn_orient_matrix_UB_31      0.0479314000
_diffrn_orient_matrix_UB_32      0.0150195000
_diffrn_orient_matrix_UB_33      -0.0730337000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -8.00   28.00   1.0000    1.5750
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -19.0000   90.0000 36

#__ type_ start__ end____ width___ exp.time_
  2 omega  112.00  174.00   1.0000    6.2900
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -21.0000   30.0000 62

#__ type_ start__ end____ width___ exp.time_
  3 omega  141.00  171.00   1.0000    6.2900
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -21.0000  -90.0000 30

#__ type_ start__ end____ width___ exp.time_
  4 omega  112.00  176.00   1.0000    6.2900
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -21.0000  -30.0000 64

#__ type_ start__ end____ width___ exp.time_
  5 omega   59.00   85.00   1.0000    6.2900
omega____ theta____ kappa____ phi______ frames
    -      102.5000 -104.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
  6 omega   43.00   80.00   1.0000    6.2900
omega____ theta____ kappa____ phi______ frames
    -      102.5000 -104.0000  -90.0000 37

#__ type_ start__ end____ width___ exp.time_
  7 omega   58.00   85.00   1.0000    6.2900
omega____ theta____ kappa____ phi______ frames
    -      102.5000 -104.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
  8 omega   43.00   83.00   1.0000    6.2900
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -54.0000   60.0000 40

#__ type_ start__ end____ width___ exp.time_
  9 omega   51.00   77.00   1.0000    6.2900
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -54.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 10 omega   50.00   75.00   1.0000    6.2900
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -43.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
 11 omega   44.00   74.00   1.0000    6.2900
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -43.0000  150.0000 30

#__ type_ start__ end____ width___ exp.time_
 12 omega   38.00   64.00   1.0000    6.2900
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -32.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 13 omega   28.00   89.00   1.0000    6.2900
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -54.0000  -90.0000 61

#__ type_ start__ end____ width___ exp.time_
 14 omega   22.00   69.00   1.0000    6.2900
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -32.0000 -150.0000 47

#__ type_ start__ end____ width___ exp.time_
 15 omega    1.00   74.00   1.0000    6.2900
omega____ theta____ kappa____ phi______ frames
    -       51.2500 -125.0000 -180.0000 73

#__ type_ start__ end____ width___ exp.time_
 16 omega  -79.00  -35.00   1.0000    1.5750
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -19.0000   90.0000 44

#__ type_ start__ end____ width___ exp.time_
 17 omega   92.00  157.00   1.0000    6.2900
omega____ theta____ kappa____ phi______ frames
    -      102.5000  138.0000  -60.0000 65

#__ type_ start__ end____ width___ exp.time_
 18 omega  124.00  150.00   1.0000    6.2900
omega____ theta____ kappa____ phi______ frames
    -      102.5000  138.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 19 omega -100.00  -46.00   1.0000    6.2900
omega____ theta____ kappa____ phi______ frames
    -      -51.2500  125.0000  -60.0000 54

#__ type_ start__ end____ width___ exp.time_
 20 omega -127.00  -10.00   1.0000    6.2900
omega____ theta____ kappa____ phi______ frames
    -      -51.2500  -45.0000  -60.0000 117
;
_symmetry_space_group_name_H-M_alt 'P b c a'
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_cell_setting           orthorhombic
_reflns_odcompleteness_completeness 93.35
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1
_reflns_number_total             3732
_reflns_number_gt                3287
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_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_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_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0804P)²+3.3200P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3732
_refine_ls_number_parameters     251
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.1374
_refine_ls_wR_factor_gt          0.1313
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.505
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.80128(3) 0.13394(3) 0.09929(3) 0.05454(19) Uani 1 1 d . . . . .
Zn2 Zn 0.99608(3) 0.16818(3) -0.18143(3) 0.05371(19) Uani 1 1 d . . . . .
N4 N 0.9401(2) 0.3050(2) 0.22359(17) 0.0606(7) Uani 1 1 d . . . . .
N6 N 0.56102(19) 0.2328(2) 0.14409(17) 0.0603(7) Uani 1 1 d . . . . .
N2 N 0.8374(2) 0.0328(2) 0.15507(18) 0.0608(7) Uani 1 1 d . . . . .
N1 N 0.9201(2) -0.07458(19) 0.19082(16) 0.0587(7) Uani 1 1 d . . . . .
N5 N 0.6776(2) 0.1574(2) 0.11358(18) 0.0590(8) Uani 1 1 d . . . . .
N3 N 0.8658(2) 0.23166(19) 0.14123(16) 0.0589(7) Uani 1 1 d . . . . .
C3 C 0.9020(2) -0.0184(2) 0.1395(2) 0.0632(10) Uani 1 1 d . . . . .
H3 H 0.932473 -0.015015 0.095601 0.076 Uiso 1 1 calc R U . . .
C7 C 0.6467(2) 0.2298(2) 0.1396(2) 0.0576(9) Uani 1 1 d . . . . .
H7 H 0.681627 0.274589 0.153538 0.069 Uiso 1 1 calc R U . . .
C5 C 0.9231(4) 0.3545(3) 0.1657(3) 0.0873(12) Uani 1 1 d . . . . .
H5 H 0.939765 0.410613 0.160762 0.105 Uiso 1 1 calc R U . . .
C1 C 0.8131(4) 0.0066(3) 0.2231(3) 0.0994(18) Uani 1 1 d . . . . .
H1 H 0.768740 0.029659 0.250745 0.119 Uiso 1 1 calc R U . . .
C4 C 0.9051(3) 0.2318(2) 0.2058(2) 0.0622(9) Uani 1 1 d . . . . .
H4 H 0.907945 0.184442 0.236016 0.075 Uiso 1 1 calc R U . . .
C2 C 0.8634(4) -0.0582(3) 0.2443(3) 0.0975(17) Uani 1 1 d . . . . .
H2 H 0.859313 -0.086922 0.288831 0.117 Uiso 1 1 calc R U . . .
C6 C 0.8781(4) 0.3104(3) 0.1158(3) 0.0898(12) Uani 1 1 d . . . . .
H6 H 0.858566 0.331010 0.070916 0.108 Uiso 1 1 calc R U . . .
C14A C 0.9022(2) 0.1454(3) -0.0387(2) 0.0640(10) Uani 1 1 d . . . A 1
H14A H 0.949410 0.163864 -0.011948 0.077 Uiso 1 1 calc R U . A 1
N7A N 0.8295(2) 0.1241(2) -0.00667(17) 0.0663(9) Uani 0.911(5) 1 d . . P A 1
N8A N 0.9037(2) 0.1387(2) -0.11088(17) 0.0637(8) Uani 0.911(5) 1 d . . P A 1
C16A C 0.7759(3) 0.1099(4) -0.0660(3) 0.0942(19) Uani 0.911(5) 1 d . . P A 1
H16A H 0.717870 0.096732 -0.063264 0.113 Uiso 0.911(5) 1 calc R U P A 1
C15A C 0.8217(3) 0.1184(4) -0.1284(3) 0.0904(19) Uani 0.911(5) 1 d . . P A 1
H15A H 0.800575 0.111399 -0.175902 0.108 Uiso 0.911(5) 1 calc R U P A 1
C9A C 0.5346(3) 0.1590(3) 0.1134(3) 0.0810(13) Uani 0.538(7) 1 d . . P B 1
H9A H 0.478112 0.143255 0.104796 0.097 Uiso 0.538(7) 1 calc R U P B 1
C8A C 0.6063(3) 0.1114(3) 0.0973(3) 0.0850(15) Uani 0.538(7) 1 d . . P B 1
H8A H 0.606036 0.056881 0.078358 0.102 Uiso 0.538(7) 1 calc R U P B 1
C14B C 0.872523 0.173795 -0.051114 0.065 Uiso 0.089(5) 1 d D U P A 2
H14B H 0.880502 0.230783 -0.040846 0.078 Uiso 0.089(5) 1 calc R U P A 2
N7B N 0.8295(2) 0.1241(2) -0.00667(17) 0.0663(9) Uani 0.089(5) 1 d D . P A 2
N8B N 0.9037(2) 0.1387(2) -0.11088(17) 0.0637(8) Uani 0.089(5) 1 d D . P A 2
C16B C 0.8343(18) 0.0395(11) -0.0354(15) 0.066(11) Uiso 0.089(5) 1 d DG . P A 2
C17 C 0.7990(17) -0.0383(16) -0.0174(13) 0.069(12) Uiso 0.089(5) 1 d G . P A 2
H17 H 0.769539 -0.044936 0.026756 0.083 Uiso 0.089(5) 1 calc R U P A 2
C18 C 0.808(2) -0.1062(11) -0.0653(17) 0.094 Uiso 0.089(5) 1 d G U P A 2
H18 H 0.783903 -0.158300 -0.053156 0.113 Uiso 0.089(5) 1 calc R U P A 2
C19 C 0.852(2) -0.0963(14) -0.1312(15) 0.096 Uiso 0.089(5) 1 d G U P A 2
H19 H 0.857305 -0.141756 -0.163238 0.115 Uiso 0.089(5) 1 calc R U P A 2
C20 C 0.8869(19) -0.0185(18) -0.1493(13) 0.097 Uiso 0.089(5) 1 d G U P A 2
H20 H 0.916346 -0.011848 -0.193410 0.117 Uiso 0.089(5) 1 calc R U P A 2
C15B C 0.8783(19) 0.0494(11) -0.1014(17) 0.080(14) Uiso 0.089(5) 1 d DG . P A 2
C9B C 0.5346(3) 0.1590(3) 0.1134(3) 0.0810(13) Uani 0.462(7) 1 d . . P B 2
C8B C 0.6063(3) 0.1114(3) 0.0973(3) 0.0850(15) Uani 0.462(7) 1 d . . P B 2
C10 C 0.4499(6) 0.1322(6) 0.0953(5) 0.068(3) Uiso 0.462(7) 1 d . . P B 2
H10 H 0.401920 0.164717 0.106134 0.081 Uiso 0.462(7) 1 calc R U P B 2
C13 C 0.5957(6) 0.0360(6) 0.0530(5) 0.067(2) Uiso 0.462(7) 1 d . . P B 2
H13 H 0.643253 0.008288 0.033756 0.080 Uiso 0.462(7) 1 calc R U P B 2
C12 C 0.5155(6) 0.0064(7) 0.0399(5) 0.077(3) Uiso 0.462(7) 1 d . . P B 2
C11 C 0.4438(7) 0.0550(7) 0.0610(5) 0.081(3) Uiso 0.462(7) 1 d . . P B 2
H11 H 0.389436 0.033796 0.051046 0.097 Uiso 0.462(7) 1 calc R U P B 2
C1S C 0.8589(17) -0.1844(13) -0.0484(12) 0.203 Uiso 0.423(8) 1 d D U P C 3
H1S H 0.881057 -0.233236 -0.021339 0.244 Uiso 0.423(8) 1 calc R U P C 3
O1S O 0.9136(12) -0.0818(11) -0.0574(9) 0.203 Uiso 0.423(8) 1 d D U P C 3
H1S1 H 0.964610 -0.089598 -0.065601 0.305 Uiso 0.423(8) 1 calc R U P C 3
C2S C 0.7791(16) -0.1442(17) -0.0351(14) 0.203 Uiso 0.423(8) 1 d D U P C 3
H2S1 H 0.769457 -0.140377 0.016984 0.305 Uiso 0.423(8) 1 calc R U P C 3
H2S2 H 0.779830 -0.088526 -0.055961 0.305 Uiso 0.423(8) 1 calc R U P C 3
H2S3 H 0.733931 -0.176563 -0.057293 0.305 Uiso 0.423(8) 1 calc R U P C 3
C3S C 0.8488(19) -0.1772(17) -0.1485(10) 0.203 Uiso 0.423(8) 1 d D U P C 3
H3S1 H 0.898395 -0.201893 -0.171252 0.305 Uiso 0.423(8) 1 calc R U P C 3
H3S2 H 0.798422 -0.207079 -0.164093 0.305 Uiso 0.423(8) 1 calc R U P C 3
H3S3 H 0.844320 -0.119043 -0.162761 0.305 Uiso 0.423(8) 1 calc R U P C 3
C2SB C 0.899(2) -0.109(2) -0.1631(18) 0.255 Uiso 0.404(9) 1 d D U P D 4
H2S4 H 0.953866 -0.083165 -0.153420 0.383 Uiso 0.404(9) 1 calc R U P D 4
H2S5 H 0.908326 -0.162004 -0.187943 0.383 Uiso 0.404(9) 1 calc R U P D 4
H2S6 H 0.865533 -0.072674 -0.193478 0.383 Uiso 0.404(9) 1 calc R U P D 4
C1SB C 0.854(2) -0.1246(16) -0.0924(17) 0.255 Uiso 0.404(9) 1 d D U P D 4
H1SB H 0.853966 -0.084292 -0.051494 0.307 Uiso 0.404(9) 1 calc R U P D 4
O1SB O 0.8980(15) -0.2318(15) -0.0856(13) 0.255 Uiso 0.404(9) 1 d D U P D 4
H1S2 H 0.932807 -0.239459 -0.118680 0.383 Uiso 0.404(9) 1 calc R U P D 4
C3SB C 0.7611(17) -0.171(2) -0.128(2) 0.255 Uiso 0.404(9) 1 d D U P D 4
H3S4 H 0.723082 -0.185230 -0.088798 0.383 Uiso 0.404(9) 1 calc R U P D 4
H3S5 H 0.733254 -0.131526 -0.160738 0.383 Uiso 0.404(9) 1 calc R U P D 4
H3S6 H 0.776047 -0.220856 -0.155202 0.383 Uiso 0.404(9) 1 calc R U P D 4
H12 H 0.506450 -0.052608 0.006200 0.10(3) Uiso 0.462(7) 1 d . . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N2 1.977(3) . ?
Zn1 N7B 1.981(3) . ?
Zn1 N7A 1.981(3) . ?
Zn1 N5 1.983(3) . ?
Zn1 N3 1.997(3) . ?
Zn2 N4 1.981(3) 8_565 ?
Zn2 N1 1.984(3) 5_755 ?
Zn2 N8B 1.985(3) . ?
Zn2 N8A 1.985(3) . ?
Zn2 N6 1.986(3) 3 ?
N4 C4 1.321(5) . ?
N4 C5 1.340(5) . ?
N6 C7 1.340(5) . ?
N6 C9B 1.359(5) . ?
N6 C9A 1.359(5) . ?
N2 C3 1.326(5) . ?
N2 C1 1.359(6) . ?
N1 C3 1.319(5) . ?
N1 C2 1.340(5) . ?
N5 C7 1.331(5) . ?
N5 C8B 1.362(6) . ?
N5 C8A 1.362(6) . ?
N3 C4 1.325(5) . ?
N3 C6 1.344(6) . ?
C5 C6 1.342(6) . ?
C1 C2 1.348(7) . ?
C14A N8A 1.317(5) . ?
C14A N7A 1.318(5) . ?
N7A C16A 1.384(6) . ?
N8A C15A 1.357(6) . ?
C16A C15A 1.348(8) . ?
C9A C8A 1.380(7) . ?
C14B N7B 1.312(3) . ?
C14B N8B 1.313(3) . ?
N7B C16B 1.440(15) . ?
N8B C15B 1.478(15) . ?
C16B C17 1.3900 . ?
C16B C15B 1.3900 . ?
C17 C18 1.3900 . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C20 C15B 1.3900 . ?
C9B C8B 1.380(7) . ?
C9B C10 1.427(11) . ?
C8B C13 1.450(10) . ?
C10 C11 1.375(14) . ?
C13 C12 1.358(13) . ?
C12 C11 1.411(14) . ?
C12 C12 1.543(19) 5_655 ?
C1S C2S 1.420(18) . ?
C1S C3S 1.830(16) . ?
C1S O1S 1.842(14) . ?
C2SB C1SB 1.485(19) . ?
C1SB C3SB 1.752(16) . ?
C1SB O1SB 1.835(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Zn1 N7B 111.80(14) . . ?
N2 Zn1 N7A 111.80(14) . . ?
N2 Zn1 N5 111.23(13) . . ?
N7B Zn1 N5 111.02(13) . . ?
N7A Zn1 N5 111.02(13) . . ?
N2 Zn1 N3 106.77(13) . . ?
N7B Zn1 N3 108.63(13) . . ?
N7A Zn1 N3 108.63(13) . . ?
N5 Zn1 N3 107.17(13) . . ?
N4 Zn2 N1 112.11(13) 8_565 5_755 ?
N4 Zn2 N8B 107.02(13) 8_565 . ?
N1 Zn2 N8B 111.02(14) 5_755 . ?
N4 Zn2 N8A 107.02(13) 8_565 . ?
N1 Zn2 N8A 111.02(14) 5_755 . ?
N4 Zn2 N6 110.69(13) 8_565 3 ?
N1 Zn2 N6 106.42(13) 5_755 3 ?
N8A Zn2 N6 109.60(13) . 3 ?
C4 N4 C5 103.9(3) . . ?
C4 N4 Zn2 125.7(3) . 8_566 ?
C5 N4 Zn2 130.3(3) . 8_566 ?
C7 N6 C9B 104.2(3) . . ?
C7 N6 C9A 104.2(3) . . ?
C7 N6 Zn2 123.9(3) . 3_455 ?
C9A N6 Zn2 131.7(3) . 3_455 ?
C3 N2 C1 102.6(3) . . ?
C3 N2 Zn1 127.1(3) . . ?
C1 N2 Zn1 129.5(3) . . ?
C3 N1 C2 104.0(3) . . ?
C3 N1 Zn2 125.7(3) . 5_755 ?
C2 N1 Zn2 130.0(3) . 5_755 ?
C7 N5 C8B 104.0(3) . . ?
C7 N5 C8A 104.0(3) . . ?
C7 N5 Zn1 124.1(3) . . ?
C8B N5 Zn1 131.8(3) . . ?
C8A N5 Zn1 131.8(3) . . ?
C4 N3 C6 103.7(3) . . ?
C4 N3 Zn1 124.9(3) . . ?
C6 N3 Zn1 131.3(3) . . ?
N1 C3 N2 115.1(3) . . ?
N5 C7 N6 114.5(3) . . ?
N4 C5 C6 109.2(4) . . ?
C2 C1 N2 109.3(4) . . ?
N4 C4 N3 114.2(3) . . ?
N1 C2 C1 108.9(4) . . ?
C5 C6 N3 109.0(4) . . ?
N8A C14A N7A 115.8(3) . . ?
C14A N7A C16A 102.6(4) . . ?
C14A N7A Zn1 126.9(3) . . ?
C16A N7A Zn1 129.4(3) . . ?
C14A N8A C15A 103.7(4) . . ?
C14A N8A Zn2 129.6(3) . . ?
C15A N8A Zn2 126.1(3) . . ?
C15A C16A N7A 108.6(4) . . ?
C16A C15A N8A 109.0(4) . . ?
N6 C9A C8A 108.1(4) . . ?
N5 C8A C9A 108.9(4) . . ?
N7B C14B N8B 116.4(2) . . ?
C14B N7B C16B 107.9(12) . . ?
C14B N7B Zn1 131.7(2) . . ?
C16B N7B Zn1 115.9(12) . . ?
C14B N8B C15B 102.1(12) . . ?
C14B N8B Zn2 134.7(2) . . ?
C15B N8B Zn2 119.6(12) . . ?
C17 C16B C15B 120.0 . . ?
C17 C16B N7B 136(2) . . ?
C15B C16B N7B 104(2) . . ?
C18 C17 C16B 120.0 . . ?
C17 C18 C19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C15B C20 C19 120.0 . . ?
C20 C15B C16B 120.0 . . ?
C20 C15B N8B 130(2) . . ?
C16B C15B N8B 110(2) . . ?
N6 C9B C8B 108.1(4) . . ?
N6 C9B C10 129.1(5) . . ?
C8B C9B C10 122.7(5) . . ?
N5 C8B C9B 108.9(4) . . ?
N5 C8B C13 130.9(5) . . ?
C9B C8B C13 118.4(5) . . ?
C11 C10 C9B 115.7(9) . . ?
C12 C13 C8B 119.1(8) . . ?
C13 C12 C11 119.7(10) . . ?
C13 C12 C12 119.9(11) . 5_655 ?
C11 C12 C12 94.5(10) . 5_655 ?
C10 C11 C12 123.6(10) . . ?
C2S C1S C3S 93.8(15) . . ?
C2S C1S O1S 91.5(14) . . ?
C3S C1S O1S 84.1(11) . . ?
C2SB C1SB C3SB 98.1(18) . . ?
C2SB C1SB O1SB 91.9(15) . . ?
C3SB C1SB O1SB 87.0(13) . . ?

_refine_diff_density_max         0.576
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.069



