# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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 1943552'
loop_
_audit_author_name
_audit_author_address
'Maria Laura Rios Gomez'
;University of Cambridge, The Pennsylvania State University
United Kingdom
;
_audit_update_record             
;
2019-07-26 deposited with the CCDC.	2019-12-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ZIF-UC-1a
_chemical_name_common            
'Zinc (imdazolate, benzimidazolate, 5-methyl-benzimidazolate) solid solution'
_chemical_formula_moiety         '(Zn1 C7.12 N4 H5.97)*0.46(C5 N1 O1 H11)'
_chemical_formula_sum            'Zn2 C18.84 H22.06 N8.92 O.92'
_chemical_formula_weight         517.74

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                   15.7365(4)
_cell_length_b                   16.0434(4)
_cell_length_c                   18.6754(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4714.9(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4023
_cell_measurement_theta_min      2.3658
_cell_measurement_theta_max      64.0289

_exptl_crystal_description       equant
_exptl_crystal_colour            transparent
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_F_000             2364.64
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    2.73
_exptl_absorpt_correction_T_min  0.92029
_exptl_absorpt_correction_T_max  1.00000
_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.
;
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.1183
_diffrn_measurement_method       'ω scans'
_diffrn_ambient_temperature      293(2)
_diffrn_reflns_number            10797
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_av_R_equivalents  0.0158
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.3658
_diffrn_reflns_theta_max         64.029
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.9282
_diffrn_orient_matrix_UB_11      -0.0686838000
_diffrn_orient_matrix_UB_12      -0.0286125000
_diffrn_orient_matrix_UB_13      0.0534315000
_diffrn_orient_matrix_UB_21      0.0694431000
_diffrn_orient_matrix_UB_22      -0.0365572000
_diffrn_orient_matrix_UB_23      0.0489227000
_diffrn_orient_matrix_UB_31      0.0070481000
_diffrn_orient_matrix_UB_32      0.0839989000
_diffrn_orient_matrix_UB_33      0.0394940000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   51.00  101.00   1.0000   15.6800
omega____ theta____ kappa____ phi______ frames
    -       51.2500   77.0000  -60.0000 50

#__ type_ start__ end____ width___ exp.time_
  2 omega   74.00  126.00   1.0000   15.6800
omega____ theta____ kappa____ phi______ frames
    -       51.2500  125.0000    0.0000 52

#__ type_ start__ end____ width___ exp.time_
  3 omega   73.00  170.00   1.0000   15.6800
omega____ theta____ kappa____ phi______ frames
    -      102.5000   65.0000   30.0000 97

#__ type_ start__ end____ width___ exp.time_
  4 omega  124.00  167.00   1.0000   15.6800
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -21.0000  -30.0000 43

#__ type_ start__ end____ width___ exp.time_
  5 omega  130.00  178.00   1.0000   15.6800
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -21.0000  -90.0000 48

#__ type_ start__ end____ width___ exp.time_
  6 omega   84.00  110.00   1.0000   15.6800
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -65.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega   62.00   87.00   1.0000   15.6800
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -54.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
  8 omega   33.00   74.00   1.0000   15.6800
omega____ theta____ kappa____ phi______ frames
    -      102.5000 -104.0000  -90.0000 41

#__ type_ start__ end____ width___ exp.time_
  9 omega   27.00   86.00   1.0000   15.6800
omega____ theta____ kappa____ phi______ frames
    -      102.5000 -104.0000 -150.0000 59

#__ type_ start__ end____ width___ exp.time_
 10 omega   25.00   72.00   1.0000   15.6800
omega____ theta____ kappa____ phi______ frames
    -      102.5000 -124.0000  -84.0000 47

#__ type_ start__ end____ width___ exp.time_
 11 omega   21.00   63.00   1.0000   15.6800
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -32.0000  -60.0000 42

#__ type_ start__ end____ width___ exp.time_
 12 omega   21.00   46.00   1.0000   15.6800
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -32.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
 13 omega   48.00   89.00   1.0000   15.6800
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -54.0000   90.0000 41

#__ type_ start__ end____ width___ exp.time_
 14 omega   27.00   63.00   1.0000   15.6800
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -32.0000   90.0000 36

#__ type_ start__ end____ width___ exp.time_
 15 omega  -24.00   26.00   1.0000    3.9200
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000  120.0000 50

#__ type_ start__ end____ width___ exp.time_
 16 omega   55.00   88.00   1.0000    3.9200
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000  -90.0000 33

#__ type_ start__ end____ width___ exp.time_
 17 omega   40.00   65.00   1.0000    3.9200
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 18 omega   78.00  112.00   1.0000   15.6800
omega____ theta____ kappa____ phi______ frames
    -       51.2500  125.0000  120.0000 34

#__ type_ start__ end____ width___ exp.time_
 19 omega   89.00  131.00   1.0000   15.6800
omega____ theta____ kappa____ phi______ frames
    -       51.2500  125.0000  150.0000 42

#__ type_ start__ end____ width___ exp.time_
 20 omega   -2.00   68.00   1.0000   15.6800
omega____ theta____ kappa____ phi______ frames
    -       51.2500 -125.0000 -120.0000 70

;
_reflns_odcompleteness_completeness 92.82
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1
_reflns_number_total             3902
_reflns_number_gt                3145
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000

_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_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1317P)²+5.5560P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3902
_refine_ls_number_parameters     237
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0665
_refine_ls_wR_factor_ref         0.2261
_refine_ls_wR_factor_gt          0.2121
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.503
_refine_ls_shift/su_max          0.000
_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 0.30961(4) 0.13549(5) 0.10622(4) 0.0747(3) Uani 1 1 d . . . . .
Zn2 Zn 0.49777(4) 0.32518(5) 0.32848(4) 0.0724(3) Uani 1 1 d . . . . .
N2 N 0.4395(3) 0.3012(3) 0.2362(2) 0.0776(12) Uani 1 1 d . . . . .
N5 N 0.1850(3) 0.1560(3) 0.1174(3) 0.0736(12) Uani 1 1 d . . . . .
N4 N 0.3450(3) 0.0320(3) 0.1562(3) 0.0822(13) Uani 1 1 d . . . . .
N6 N 0.0668(3) 0.2290(3) 0.1390(3) 0.0740(11) Uani 1 1 d . . . . .
N3 N 0.4217(3) -0.0800(3) 0.1842(3) 0.0782(12) Uani 1 1 d . . . . .
N1 N 0.3690(3) 0.2311(3) 0.1524(3) 0.0740(11) Uani 1 1 d . . . . .
C4 C 0.4050(4) -0.0217(3) 0.1365(3) 0.0790(14) Uani 1 1 d . . . . .
H4 H 0.432955 -0.018300 0.092755 0.095 Uiso 1 1 calc R U . . .
C1 C 0.4099(3) 0.2283(3) 0.2150(3) 0.0755(14) Uani 1 1 d . . . . .
H1 H 0.416832 0.179468 0.241225 0.091 Uiso 1 1 calc R U . . .
C2 C 0.4166(5) 0.3546(4) 0.1834(4) 0.104(2) Uani 1 1 d . . . . .
H2 H 0.428880 0.411237 0.181792 0.125 Uiso 1 1 calc R U . . .
C7 C 0.1518(3) 0.2272(3) 0.1393(3) 0.0727(13) Uani 1 1 d . . . . .
H7 H 0.184750 0.272260 0.153772 0.087 Uiso 1 1 calc R U . . .
C3 C 0.3728(6) 0.3113(4) 0.1335(4) 0.111(3) Uani 1 1 d . . . . .
H3 H 0.348851 0.333954 0.092337 0.133 Uiso 1 1 calc R U . . .
C6 C 0.3721(6) -0.0617(5) 0.2377(4) 0.132(3) Uani 1 1 d . . . . .
H6 H 0.370336 -0.090613 0.280771 0.159 Uiso 1 1 calc R U . . .
C5 C 0.3231(6) 0.0055(6) 0.2218(6) 0.150(4) Uani 1 1 d . . . . .
H5 H 0.281830 0.029043 0.251139 0.180 Uiso 1 1 calc R U . . .
C15A C 0.4072(4) 0.1567(4) -0.0303(4) 0.0772(18) Uani 0.871(8) 1 d . . P A 1
H15A H 0.450963 0.183590 -0.006146 0.093 Uiso 0.871(8) 1 calc R U P A 1
N7A N 0.4099(3) 0.1453(4) -0.0992(3) 0.0860(14) Uani 0.871(8) 1 d . . P A 1
N8A N 0.3405(3) 0.1286(3) 0.0033(3) 0.0898(15) Uani 0.871(8) 1 d . . P A 1
C16A C 0.3321(7) 0.1152(10) -0.1154(5) 0.152(6) Uani 0.871(8) 1 d . . P A 1
C17A C 0.2901(8) 0.1035(11) -0.0534(7) 0.174(7) Uani 0.871(8) 1 d . . P A 1
C8A C 0.0437(5) 0.1534(4) 0.1142(3) 0.0873(11) Uiso 0.604(8) 1 d . . P B 1
H8A H -0.011889 0.135474 0.107167 0.105 Uiso 0.604(8) 1 calc R U P B 1
C9A C 0.1163(4) 0.1067(4) 0.1009(3) 0.0873(11) Uiso 0.604(8) 1 d . . P B 1
H9A H 0.118098 0.052142 0.084096 0.105 Uiso 0.604(8) 1 calc R U P B 1
C15B C 0.3835(14) 0.1780(16) -0.0387(10) 0.078(6) Uiso 0.129(8) 1 d D . P A 2
H15B H 0.394837 0.233135 -0.026560 0.094 Uiso 0.129(8) 1 calc R U P A 2
N8B N 0.3405(3) 0.1286(3) 0.0033(3) 0.0898(15) Uani 0.129(8) 1 d D . P A 2
N7B N 0.4099(3) 0.1453(4) -0.0992(3) 0.0860(14) Uani 0.129(8) 1 d D . P A 2
C9B C 0.1163(4) 0.1067(4) 0.1009(3) 0.0873(11) Uiso 0.396(8) 1 d . . P B 2
C8B C 0.0437(5) 0.1534(4) 0.1142(3) 0.0873(11) Uiso 0.396(8) 1 d . . P B 2
C13 C -0.0351(11) 0.1259(10) 0.0961(9) 0.0873(11) Uiso 0.396(8) 1 d . . P B 2
H13 H -0.083058 0.158227 0.104917 0.105 Uiso 0.396(8) 1 calc R U P B 2
C10 C 0.1120(11) 0.0310(10) 0.0653(9) 0.0873(11) Uiso 0.396(8) 1 d . . P B 2
H10 H 0.160678 0.001029 0.053896 0.105 Uiso 0.396(8) 1 calc R U P B 2
C11 C 0.0318(10) 0.0022(11) 0.0475(9) 0.0873(11) Uiso 0.396(8) 1 d . . P B 2
H11 H 0.026891 -0.048588 0.023846 0.105 Uiso 0.396(8) 1 calc R U P B 2
C12 C -0.0420(11) 0.0466(10) 0.0636(9) 0.0873(11) Uiso 0.396(8) 1 d . . P B 2
C14 C -0.108(2) 0.005(2) 0.052(2) 0.0873(11) Uiso 0.169(14) 1 d . . P B 2
C16B C 0.376(2) 0.0452(14) -0.0919(15) 0.078(6) Uiso 0.129(8) 1 d G . P A 2
C17B C 0.333(2) 0.0387(15) -0.0269(14) 0.078(6) Uiso 0.129(8) 1 d G . P A 2
C18 C 0.2989(19) -0.0372(18) -0.0059(12) 0.078(6) Uiso 0.129(8) 1 d G . P A 2
C19 C 0.3071(19) -0.1067(14) -0.0498(15) 0.078(6) Uiso 0.129(8) 1 d G . P A 2
C20 C 0.350(2) -0.1002(14) -0.1148(14) 0.078(6) Uiso 0.129(8) 1 d G . P A 2
C21 C 0.3842(19) -0.0243(17) -0.1358(12) 0.078(6) Uiso 0.129(8) 1 d G . P A 2
C1S C 0.159(2) 0.1735(19) 0.3277(12) 0.434(11) Uiso 0.912(17) 1 d D . P . .
O1S O 0.0983(16) 0.0991(16) 0.3082(11) 0.434(11) Uiso 0.912(17) 1 d D . P . .
N1S N 0.1418(18) 0.1460(17) 0.4216(12) 0.434(11) Uiso 0.912(17) 1 d D . P . .
C2S C 0.2565(19) 0.145(3) 0.4194(15) 0.434(11) Uiso 0.912(17) 1 d D . P . .
C3S C 0.115(2) 0.250(2) 0.4367(19) 0.434(11) Uiso 0.912(17) 1 d D . P . .
C5S C 0.174(2) 0.2739(17) 0.3802(19) 0.434(11) Uiso 0.912(17) 1 d D . P . .
C4S C 0.266(2) 0.135(3) 0.5017(15) 0.434(11) Uiso 0.912(17) 1 d D . P . .
H16A H 0.284(7) 0.122(6) -0.174(6) 0.15(4) Uiso 0.871(8) 1 d . . P . .
H17A H 0.214(6) 0.103(6) -0.043(5) 0.13(3) Uiso 0.871(8) 1 d . . P . .


_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 N4 1.984(5) . ?
Zn1 N8B 1.985(5) . ?
Zn1 N8A 1.985(5) . ?
Zn1 N1 1.992(4) . ?
Zn1 N5 1.999(4) . ?
Zn2 N6 1.983(4) 6_656 ?
Zn2 N2 1.990(5) . ?
Zn2 N7A 1.991(5) 8_566 ?
Zn2 N3 1.994(5) 4_655 ?
N2 C1 1.320(7) . ?
N2 C2 1.355(8) . ?
N5 C7 1.321(7) . ?
N5 C9B 1.375(8) . ?
N5 C9A 1.375(8) . ?
N4 C4 1.330(7) . ?
N4 C5 1.342(9) . ?
N6 C7 1.338(7) . ?
N6 C8B 1.348(8) . ?
N6 C8A 1.348(8) . ?
N3 C6 1.301(8) . ?
N3 C4 1.318(7) . ?
N1 C1 1.335(7) . ?
N1 C3 1.336(8) . ?
C2 C3 1.351(9) . ?
C6 C5 1.358(11) . ?
C15A N7A 1.299(8) . ?
C15A N8A 1.304(8) . ?
N7A C16A 1.350(11) . ?
N8A C17A 1.383(12) . ?
C16A C17A 1.346(13) . ?
C8A C9A 1.389(9) . ?
C15B N8B 1.31(2) . ?
C15B N7B 1.31(2) . ?
N8B C17B 1.55(2) . ?
N7B C16B 1.70(2) . ?
C9B C10 1.385(17) . ?
C9B C8B 1.389(9) . ?
C8B C13 1.359(19) . ?
C13 C12 1.41(2) . ?
C10 C11 1.39(2) . ?
C11 C12 1.39(2) . ?
C11 C11 2.04(3) 5 ?
C12 C14 1.26(4) . ?
C16B C17B 1.3900 . ?
C16B C21 1.3900 . ?
C17B C18 1.3900 . ?
C18 C19 1.3900 . ?
C18 C4S 1.87(5) 2_554 ?
C19 N1S 1.15(4) 2_554 ?
C19 C2S 1.31(4) 2_554 ?
C19 C20 1.3900 . ?
C19 C4S 1.57(3) 2_554 ?
C20 N1S 1.01(4) 2_554 ?
C20 C21 1.3900 . ?
C20 C1S 1.60(3) 2_554 ?
C20 O1S 1.65(3) 2_554 ?
C20 C2S 1.93(4) 2_554 ?
C21 O1S 1.62(3) 2_554 ?
C1S O1S 1.572(16) . ?
C1S N1S 1.829(14) . ?
C1S C5S 1.90(3) . ?
N1S C3S 1.741(16) . ?
N1S C2S 1.806(16) . ?
C2S C4S 1.554(19) . ?
C3S C5S 1.460(19) . ?

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
N4 Zn1 N8B 109.9(2) . . ?
N4 Zn1 N8A 109.9(2) . . ?
N4 Zn1 N1 108.0(2) . . ?
N8B Zn1 N1 110.3(2) . . ?
N8A Zn1 N1 110.3(2) . . ?
N4 Zn1 N5 111.3(2) . . ?
N8B Zn1 N5 110.5(2) . . ?
N8A Zn1 N5 110.5(2) . . ?
N1 Zn1 N5 106.76(19) . . ?
N6 Zn2 N2 111.5(2) 6_656 . ?
N6 Zn2 N7A 111.0(2) 6_656 8_566 ?
N2 Zn2 N7A 108.3(2) . 8_566 ?
N6 Zn2 N3 106.40(19) 6_656 4_655 ?
N2 Zn2 N3 109.7(2) . 4_655 ?
N7A Zn2 N3 109.9(2) 8_566 4_655 ?
C1 N2 C2 104.3(5) . . ?
C1 N2 Zn2 126.4(4) . . ?
C2 N2 Zn2 129.1(4) . . ?
C7 N5 C9B 104.8(5) . . ?
C7 N5 C9A 104.8(5) . . ?
C7 N5 Zn1 124.3(4) . . ?
C9B N5 Zn1 130.8(4) . . ?
C9A N5 Zn1 130.8(4) . . ?
C4 N4 C5 103.2(5) . . ?
C4 N4 Zn1 127.7(4) . . ?
C5 N4 Zn1 128.5(5) . . ?
C7 N6 C8B 104.6(5) . . ?
C7 N6 C8A 104.6(5) . . ?
C7 N6 Zn2 124.3(4) . 6_556 ?
C8A N6 Zn2 131.1(4) . 6_556 ?
C6 N3 C4 103.8(5) . . ?
C6 N3 Zn2 130.1(5) . 4_645 ?
C4 N3 Zn2 126.0(4) . 4_645 ?
C1 N1 C3 104.0(5) . . ?
C1 N1 Zn1 125.4(4) . . ?
C3 N1 Zn1 130.4(4) . . ?
N3 C4 N4 114.5(5) . . ?
N2 C1 N1 113.8(5) . . ?
C3 C2 N2 108.3(6) . . ?
N5 C7 N6 114.4(5) . . ?
N1 C3 C2 109.6(6) . . ?
N3 C6 C5 110.6(7) . . ?
N4 C5 C6 107.8(7) . . ?
N7A C15A N8A 117.0(6) . . ?
C15A N7A C16A 104.1(6) . . ?
C15A N7A Zn2 131.4(5) . 8_565 ?
C16A N7A Zn2 124.2(5) . 8_565 ?
C15A N8A C17A 101.1(6) . . ?
C15A N8A Zn1 130.1(5) . . ?
C17A N8A Zn1 128.1(5) . . ?
C17A C16A N7A 107.5(8) . . ?
C16A C17A N8A 109.7(8) . . ?
N6 C8A C9A 108.9(6) . . ?
N5 C9A C8A 107.2(6) . . ?
N8B C15B N7B 116(2) . . ?
C15B N8B C17B 112.5(15) . . ?
C15B N8B Zn1 132.5(11) . . ?
C17B N8B Zn1 112.7(11) . . ?
C15B N7B C16B 102.1(15) . . ?
N5 C9B C10 130.5(9) . . ?
N5 C9B C8B 107.2(6) . . ?
C10 C9B C8B 121.2(9) . . ?
N6 C8B C13 128.6(10) . . ?
N6 C8B C9B 108.9(6) . . ?
C13 C8B C9B 122.1(9) . . ?
C8B C13 C12 118.0(15) . . ?
C11 C10 C9B 116.9(14) . . ?
C10 C11 C12 122.4(16) . . ?
C14 C12 C11 112(2) . . ?
C14 C12 C13 128(2) . . ?
C11 C12 C13 119.3(16) . . ?
C17B C16B C21 120.0 . . ?
C17B C16B N7B 107.0(16) . . ?
C21 C16B N7B 133.0(16) . . ?
C18 C17B C16B 120.0 . . ?
C18 C17B N8B 137.7(17) . . ?
C16B C17B N8B 102.3(17) . . ?
C17B C18 C19 120.0 . . ?
C17B C18 C4S 165.0(19) . 2_554 ?
C19 C18 C4S 54.9(15) . 2_554 ?
N1S C19 C2S 94(2) 2_554 2_554 ?
N1S C19 C18 141(2) 2_554 . ?
C2S C19 C18 124(3) 2_554 . ?
N1S C19 C20 46(2) 2_554 . ?
C2S C19 C20 91(2) 2_554 . ?
C18 C19 C20 120.0 . . ?
N1S C19 C4S 130(2) 2_554 2_554 ?
C2S C19 C4S 64.8(16) 2_554 2_554 ?
C18 C19 C4S 78(2) . 2_554 ?
C20 C19 C4S 156(2) . 2_554 ?
N1S C20 C21 141(3) 2_554 . ?
N1S C20 C19 55(2) 2_554 . ?
C21 C20 C19 120.0 . . ?
N1S C20 C1S 85.9(19) 2_554 2_554 ?
N1S C20 O1S 122(3) 2_554 2_554 ?
C1S C20 O1S 57.7(11) 2_554 2_554 ?
N1S C20 C2S 68(2) 2_554 2_554 ?
C1S C20 C2S 82.8(17) 2_554 2_554 ?
O1S C20 C2S 136(2) 2_554 2_554 ?
C20 C21 C16B 120.0 . . ?
O1S C1S C20 63(4) . 2 ?
O1S C1S N1S 87.1(13) . . ?
C20 C1S N1S 33(5) 2 . ?
O1S C1S C5S 147(2) . . ?
C20 C1S C5S 107(4) 2 . ?
N1S C1S C5S 74.3(11) . . ?
C1S O1S C21 108(4) . 2 ?
C1S O1S C20 59(5) . 2 ?
C20 N1S C3S 147(4) 2 . ?
C19 N1S C3S 128(7) 2 . ?
C20 N1S C2S 81(9) 2 . ?
C19 N1S C2S 46(8) 2 . ?
C3S N1S C2S 105(2) . . ?
C20 N1S C1S 61(5) 2 . ?
C19 N1S C1S 118(7) 2 . ?
C3S N1S C1S 87.7(12) . . ?
C2S N1S C1S 80.3(12) . . ?
C19 C2S C4S 66(3) 2 . ?
C19 C2S N1S 40(6) 2 . ?
C4S C2S N1S 94.2(15) . . ?
C4S C2S C20 112(3) . 2 ?
N1S C2S C20 31(5) . 2 ?
C5S C3S N1S 89.0(14) . . ?
C3S C5S C1S 93.8(14) . . ?
C2S C4S C19 50(5) . 2 ?
C2S C4S C18 88(2) . 2 ?

_refine_diff_density_max         0.845
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.086

####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1943553'
loop_
_audit_author_name
_audit_author_address
'Maria Laura Rios Gomez'
;University of Cambridge, The Pennsylvania State University
United Kingdom
;
_audit_update_record             
;
2019-07-26 deposited with the CCDC.	2019-12-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ZIF-UC-1f
_chemical_name_common            
'Zinc (imdazolate, benzimidazolate, 5-methyl-benzimidazolate) solid solution'
_chemical_formula_moiety         '(Zn1 C7.29 N4 H6.85)*0.44(C5 N1 O1 H11)'
_chemical_formula_sum            'Zn2 C18.98 H23.37 N8.88 O.88'
_chemical_formula_weight         520.78

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                   15.9807(11)
_cell_length_b                   18.5721(16)
_cell_length_c                   15.6944(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4658.0(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3537
_cell_measurement_theta_min      2.7650
_cell_measurement_theta_max      63.2460

_exptl_crystal_description       equant
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_F_000             2377.52
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    2.76
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.63649
_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_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1183
_diffrn_reflns_number            10732
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.3789
_diffrn_reflns_theta_max         64.1320
_diffrn_reflns_theta_full        66.9682
_diffrn_measured_fraction_theta_max 0.9903
_diffrn_measured_fraction_theta_full 0.9258
_diffrn_orient_matrix_UB_11      0.0436189000
_diffrn_orient_matrix_UB_12      0.0319775000
_diffrn_orient_matrix_UB_13      0.0790202000
_diffrn_orient_matrix_UB_21      -0.0499776000
_diffrn_orient_matrix_UB_22      0.0702374000
_diffrn_orient_matrix_UB_23      -0.0112726000
_diffrn_orient_matrix_UB_31      -0.0700653000
_diffrn_orient_matrix_UB_32      -0.0302378000
_diffrn_orient_matrix_UB_33      0.0571008000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -6.00   91.00   1.0000   10.7200
omega____ theta____ kappa____ phi______ frames
    -       51.2500  -77.0000    0.0000 97

#__ type_ start__ end____ width___ exp.time_
  2 omega   41.00   79.00   1.0000   10.7200
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -54.0000  -90.0000 38

#__ type_ start__ end____ width___ exp.time_
  3 omega   43.00   88.00   1.0000   10.7200
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -54.0000  -60.0000 45

#__ type_ start__ end____ width___ exp.time_
  4 omega  115.00  141.00   1.0000   10.7200
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -21.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega  112.00  150.00   1.0000   10.7200
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -21.0000   30.0000 38

#__ type_ start__ end____ width___ exp.time_
  6 omega  119.00  174.00   1.0000   10.7200
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -21.0000   90.0000 55

#__ type_ start__ end____ width___ exp.time_
  7 omega  136.00  162.00   1.0000   10.7200
omega____ theta____ kappa____ phi______ frames
    -      102.5000   32.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
  8 omega   97.00  129.00   1.0000   10.7200
omega____ theta____ kappa____ phi______ frames
    -       51.2500  125.0000   60.0000 32

#__ type_ start__ end____ width___ exp.time_
  9 omega   82.00  111.00   1.0000   10.7200
omega____ theta____ kappa____ phi______ frames
    -       51.2500  125.0000   30.0000 29

#__ type_ start__ end____ width___ exp.time_
 10 omega   73.00  131.00   1.0000   10.7200
omega____ theta____ kappa____ phi______ frames
    -       51.2500  125.0000  -30.0000 58

#__ type_ start__ end____ width___ exp.time_
 11 omega   97.00  126.00   1.0000   10.7200
omega____ theta____ kappa____ phi______ frames
    -       51.2500  125.0000 -120.0000 29

#__ type_ start__ end____ width___ exp.time_
 12 omega   44.00   72.00   1.0000    2.6800
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000   30.0000 28

#__ type_ start__ end____ width___ exp.time_
 13 omega   58.00   83.00   1.0000   10.7200
omega____ theta____ kappa____ phi______ frames
    -      102.5000 -104.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 14 omega   43.00   69.00   1.0000   10.7200
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -54.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 15 omega   28.00   64.00   1.0000   10.7200
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -54.0000   90.0000 36

#__ type_ start__ end____ width___ exp.time_
 16 omega   25.00   69.00   1.0000   10.7200
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -32.0000   90.0000 44

#__ type_ start__ end____ width___ exp.time_
 17 omega   56.00   81.00   1.0000   10.7200
omega____ theta____ kappa____ phi______ frames
    -      102.5000   32.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
 18 omega   25.00   65.00   1.0000   10.7200
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -43.0000  150.0000 40

#__ type_ start__ end____ width___ exp.time_
 19 omega   33.00   59.00   1.0000   10.7200
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -32.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 20 omega  131.00  178.00   1.0000   10.7200
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -21.0000 -150.0000 47

#__ type_ start__ end____ width___ exp.time_
 21 omega   45.00   71.00   1.0000    2.6800
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 22 omega   45.00   88.00   1.0000    2.6800
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000 -180.0000 43

#__ type_ start__ end____ width___ exp.time_
 23 omega   22.00   60.00   1.0000   10.7200
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -32.0000 -180.0000 38

;
_reflns_odcompleteness_completeness 92.58
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1
_reflns_number_total             3844
_reflns_number_gt                3025
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000

_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)'
_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)+(0.1253P)²+14.1104P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3844
_refine_ls_number_parameters     267
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0820
_refine_ls_wR_factor_ref         0.2590
_refine_ls_wR_factor_gt          0.2416
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.321
_refine_ls_shift/su_max          0.000
_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 0.13555(7) 0.10485(6) 0.19284(6) 0.0798(4) Uani 1 1 d . . . . .
Zn2 Zn 0.32759(7) 0.17364(6) 0.50316(6) 0.0773(4) Uani 1 1 d . . . . .
N5 N 0.1571(4) 0.1164(4) 0.3174(4) 0.0801(18) Uani 1 1 d . . . . .
N6 N 0.2306(4) 0.1396(4) 0.4346(4) 0.0801(17) Uani 1 1 d . . . . .
N7 N 0.1252(5) 0.0031(4) 0.1637(4) 0.089(3) Uani 0.881(9) 1 d D . P . .
N3 N 0.0328(4) 0.1578(4) 0.1574(4) 0.0861(18) Uani 1 1 d . . . . .
N2 N 0.3026(4) 0.2340(4) 0.0608(4) 0.0816(17) Uani 1 1 d . . . . .
N8 N 0.1421(5) -0.1043(4) 0.0913(5) 0.088(2) Uani 0.881(9) 1 d D . P . .
N1 N 0.2310(4) 0.1500(4) 0.1318(4) 0.0820(17) Uani 1 1 d . . . . .
N4 N -0.0786(4) 0.1863(4) 0.0782(4) 0.0808(17) Uani 1 1 d . . . . .
C4 C -0.0204(5) 0.1371(5) 0.0962(5) 0.083(2) Uani 1 1 d . . . . .
H4 H -0.017079 0.092726 0.068883 0.100 Uiso 1 1 calc R U . . .
C3 C 0.3563(6) 0.1789(6) 0.0812(8) 0.121(4) Uani 1 1 d . . . . .
H3 H 0.413010 0.176676 0.067939 0.145 Uiso 1 1 calc R U . . .
C1 C 0.2300(5) 0.2133(5) 0.0912(5) 0.080(2) Uani 1 1 d . . . . .
H1 H 0.181620 0.240600 0.084982 0.096 Uiso 1 1 calc R U . . .
C7 C 0.2286(5) 0.1387(4) 0.3506(5) 0.078(2) Uani 1 1 d . . . . .
H7 H 0.273895 0.152622 0.317319 0.093 Uiso 1 1 calc R U . . .
C2 C 0.3125(6) 0.1292(6) 0.1235(8) 0.126(4) Uani 1 1 d . . . . .
H2 H 0.334459 0.086379 0.144503 0.151 Uiso 1 1 calc R U . . .
C5 C -0.0590(7) 0.2416(7) 0.1276(9) 0.146(5) Uani 1 1 d . . . . .
H5 H -0.085682 0.286136 0.128024 0.176 Uiso 1 1 calc R U . . .
C6 C 0.0073(8) 0.2221(8) 0.1779(9) 0.154(6) Uani 1 1 d . . . . .
H6 H 0.030687 0.250593 0.220402 0.185 Uiso 1 1 calc R U . . .
C9A C 0.1084(6) 0.1002(6) 0.3863(6) 0.097(3) Uani 0.540(14) 1 d . . P A 1
H9A H 0.054319 0.081793 0.384934 0.117 Uiso 0.540(14) 1 calc R U P A 1
C8A C 0.1539(6) 0.1160(6) 0.4580(5) 0.093(3) Uani 0.540(14) 1 d . . P A 1
H8A H 0.135066 0.111356 0.513739 0.111 Uiso 0.540(14) 1 calc R U P A 1
C15A C 0.1545(5) -0.0309(5) 0.0931(5) 0.078(2) Uani 0.881(9) 1 d D . P B 1
H15A H 0.181001 -0.006369 0.049140 0.094 Uiso 0.881(9) 1 calc R U P B 1
C17A C 0.1145(15) -0.1183(8) 0.1687(10) 0.203(12) Uani 0.881(9) 1 d D . P B 1
H17A H 0.105584 -0.163734 0.191847 0.243 Uiso 0.881(9) 1 calc R U P B 1
C16A C 0.1012(17) -0.0523(9) 0.2101(11) 0.259(17) Uani 0.881(9) 1 d D . P B 1
H16A H 0.077931 -0.048059 0.264202 0.311 Uiso 0.881(9) 1 calc R U P B 1
C9B C 0.1084(6) 0.1002(6) 0.3863(6) 0.097(3) Uani 0.460(14) 1 d . . P A 2
C8B C 0.1539(6) 0.1160(6) 0.4580(5) 0.093(3) Uani 0.460(14) 1 d . . P A 2
C13 C 0.1276(14) 0.0970(12) 0.5400(15) 0.101(4) Uiso 0.460(14) 1 d . . P A 2
H13 H 0.161141 0.104262 0.587578 0.122 Uiso 0.460(14) 1 calc R U P A 2
C10 C 0.0332(13) 0.0620(12) 0.3899(14) 0.101(4) Uiso 0.460(14) 1 d . . P A 2
H10 H 0.003530 0.049377 0.341122 0.122 Uiso 0.460(14) 1 calc R U P A 2
C11 C 0.0054(14) 0.0439(12) 0.4721(14) 0.101(4) Uiso 0.460(14) 1 d . . P A 2
H11 H -0.042685 0.016090 0.477841 0.122 Uiso 0.460(14) 1 calc R U P A 2
C12 C 0.0479(14) 0.0664(12) 0.5462(14) 0.101(4) Uiso 0.460(14) 1 d . . P A 2
C14 C 0.019(4) 0.062(4) 0.625(4) 0.101(4) Uiso 0.15(2) 1 d . . P A 2
C17 C 0.042(3) -0.096(2) 0.120(3) 0.050 Uiso 0 1 d . U P B 4
C16 C 0.032(3) -0.030(3) 0.162(3) 0.050 Uiso 0 1 d . U P B 4
C21 C -0.040(3) -0.008(2) 0.207(3) 0.050 Uiso 0 1 d . U P B 4
C20 C -0.108(3) -0.055(2) 0.198(3) 0.050 Uiso 0 1 d . U P B 4
C19 C -0.096(3) -0.122(2) 0.154(3) 0.050 Uiso 0 1 d . U P B 4
C18 C -0.025(3) -0.144(2) 0.119(3) 0.050 Uiso 0 1 d . U P B 4
C15B C 0.1945(12) -0.0388(10) 0.1195(16) 0.047(6) Uiso 0.119(9) 1 d D . P B 5
H15B H 0.250858 -0.028175 0.111931 0.056 Uiso 0.119(9) 1 calc R U P B 5
C17B C 0.042(3) -0.096(2) 0.120(3) 0.047(6) Uiso 0.119(9) 1 d . . P B 5
C16B C 0.032(3) -0.030(3) 0.162(3) 0.047(6) Uiso 0.119(9) 1 d . . P B 5
C21B C -0.040(3) -0.008(2) 0.207(3) 0.047(6) Uiso 0.119(9) 1 d . . P B 5
C20B C -0.108(3) -0.055(2) 0.198(3) 0.047(6) Uiso 0.119(9) 1 d . . P B 5
C19B C -0.096(3) -0.122(2) 0.154(3) 0.047(6) Uiso 0.119(9) 1 d . . P B 5
C18B C -0.025(3) -0.144(2) 0.119(3) 0.047(6) Uiso 0.119(9) 1 d . . P B 5
C22 C -0.168(3) -0.185(3) 0.160(3) 0.047(6) Uiso 0.119(9) 1 d . . P B 5
N1S N -0.210(3) -0.080(3) 0.134(4) 0.485(17) Uiso 0.88(2) 1 d D . P C 6
C1S C -0.148(5) -0.091(3) 0.191(5) 0.485(17) Uiso 0.88(2) 1 d D . P C 6
C2S C -0.125(4) -0.112(4) 0.115(5) 0.485(17) Uiso 0.88(2) 1 d D . P C 6
C3S C -0.135(4) -0.090(4) 0.317(5) 0.485(17) Uiso 0.88(2) 1 d . . P C 6
C4S C -0.092(4) -0.186(3) 0.094(4) 0.485(17) Uiso 0.88(2) 1 d D . P C 6
O1S O -0.125(3) -0.037(2) 0.235(4) 0.485(17) Uiso 0.88(2) 1 d D . P C 6
C5S C -0.212(4) -0.155(4) 0.194(4) 0.485(17) Uiso 0.88(2) 1 d . . P C 6


_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 N7 1.952(8) . ?
Zn1 N1 1.987(7) . ?
Zn1 N3 1.993(7) . ?
Zn1 N5 1.997(6) . ?
Zn2 N8 1.951(7) 2 ?
Zn2 N2 1.980(6) 8_566 ?
Zn2 N4 1.984(6) 6_656 ?
Zn2 N6 1.990(6) . ?
N5 C7 1.322(10) . ?
N5 C9B 1.366(11) . ?
N5 C9A 1.366(11) . ?
N6 C7 1.319(9) . ?
N6 C8B 1.352(10) . ?
N6 C8A 1.352(10) . ?
N7 C16A 1.317(17) . ?
N7 C15A 1.357(9) . ?
N7 C15B 1.519(16) . ?
N7 C16B 1.61(5) . ?
N7 C16 1.61(5) . ?
N3 C6 1.302(14) . ?
N3 C4 1.340(10) . ?
N2 C1 1.311(10) . ?
N2 C3 1.373(11) . ?
N8 C17A 1.319(15) . ?
N8 C15A 1.377(10) . ?
N8 C15B 1.542(16) . ?
N8 C17B 1.67(5) . ?
N8 C17 1.67(5) . ?
N1 C1 1.338(10) . ?
N1 C2 1.364(11) . ?
N4 C5 1.324(12) . ?
N4 C4 1.334(10) . ?
C3 C2 1.336(13) . ?
C5 C6 1.370(15) . ?
C9A C8A 1.371(12) . ?
C17A C16A 1.40(2) . ?
C9B C8B 1.371(12) . ?
C9B C10 1.40(2) . ?
C8B C13 1.40(2) . ?
C13 C12 1.40(3) . ?
C10 C11 1.41(3) . ?
C11 C12 1.41(3) . ?
C11 C11 1.86(4) 5_556 ?
C12 C14 1.33(7) . ?
C17 C18 1.39(7) . ?
C17 C16 1.40(7) . ?
C16 C21 1.41(7) . ?
C21 C20 1.41(7) . ?
C20 C19 1.44(7) . ?
C19 C18 1.33(7) . ?
C17B C18B 1.39(7) . ?
C17B C16B 1.40(7) . ?
C16B C21B 1.41(7) . ?
C21B C20B 1.41(7) . ?
C20B C19B 1.44(7) . ?
C19B C18B 1.33(7) . ?
C19B C22 1.64(6) . ?
N1S C1S 1.34(2) . ?
N1S C2S 1.51(2) . ?
N1S C5S 1.68(8) . ?
C1S O1S 1.27(2) . ?
C1S C2S 1.31(9) . ?
C1S C5S 1.57(9) . ?
C1S C3S 1.99(8) . ?
C2S C4S 1.52(2) . ?
C2S C5S 2.03(9) . ?
C3S O1S 1.62(7) . ?

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
N7 Zn1 N1 111.1(3) . . ?
N7 Zn1 N3 110.1(3) . . ?
N1 Zn1 N3 106.9(3) . . ?
N7 Zn1 N5 110.4(3) . . ?
N1 Zn1 N5 107.1(3) . . ?
N3 Zn1 N5 111.2(3) . . ?
N8 Zn2 N2 107.3(3) 2 8_566 ?
N8 Zn2 N4 110.3(3) 2 6_656 ?
N2 Zn2 N4 110.1(3) 8_566 6_656 ?
N8 Zn2 N6 111.5(3) 2 . ?
N2 Zn2 N6 111.4(3) 8_566 . ?
N4 Zn2 N6 106.2(3) 6_656 . ?
C7 N5 C9B 104.4(7) . . ?
C7 N5 C9A 104.4(7) . . ?
C7 N5 Zn1 124.6(5) . . ?
C9B N5 Zn1 130.8(6) . . ?
C9A N5 Zn1 130.8(6) . . ?
C7 N6 C8B 104.2(7) . . ?
C7 N6 C8A 104.2(7) . . ?
C7 N6 Zn2 124.3(6) . . ?
C8B N6 Zn2 131.5(5) . . ?
C8A N6 Zn2 131.5(5) . . ?
C16A N7 C15A 100.9(9) . . ?
C15B N7 C16B 118(2) . . ?
C16A N7 Zn1 130.6(7) . . ?
C15A N7 Zn1 127.8(6) . . ?
C15B N7 Zn1 122.7(8) . . ?
C16B N7 Zn1 116.9(18) . . ?
C16 N7 Zn1 116.9(18) . . ?
C6 N3 C4 104.0(8) . . ?
C6 N3 Zn1 129.9(7) . . ?
C4 N3 Zn1 125.5(6) . . ?
C1 N2 C3 104.5(7) . . ?
C1 N2 Zn2 126.8(6) . 8_565 ?
C3 N2 Zn2 128.7(6) . 8_565 ?
C17A N8 C15A 102.9(8) . . ?
C15B N8 C17B 111.9(18) . . ?
C17A N8 Zn2 127.3(8) . 2_554 ?
C15A N8 Zn2 129.2(6) . 2_554 ?
C1 N1 C2 102.4(7) . . ?
C1 N1 Zn1 126.3(6) . . ?
C2 N1 Zn1 131.3(6) . . ?
C5 N4 C4 104.1(7) . . ?
C5 N4 Zn2 130.3(7) . 6_556 ?
C4 N4 Zn2 125.5(6) . 6_556 ?
N4 C4 N3 113.4(8) . . ?
C2 C3 N2 107.6(8) . . ?
N2 C1 N1 114.9(7) . . ?
N6 C7 N5 114.8(7) . . ?
C3 C2 N1 110.7(9) . . ?
N4 C5 C6 108.3(10) . . ?
N3 C6 C5 110.1(10) . . ?
N5 C9A C8A 107.5(7) . . ?
N6 C8A C9A 109.2(7) . . ?
N7 C15A N8 115.3(7) . . ?
N8 C17A C16A 107.8(12) . . ?
N7 C16A C17A 112.4(12) . . ?
N5 C9B C8B 107.5(7) . . ?
N5 C9B C10 129.3(12) . . ?
C8B C9B C10 122.2(12) . . ?
N6 C8B C9B 109.2(7) . . ?
N6 C8B C13 127.2(12) . . ?
C9B C8B C13 122.7(12) . . ?
C12 C13 C8B 116(2) . . ?
C9B C10 C11 115.5(19) . . ?
C10 C11 C12 122(2) . . ?
C10 C11 C11 132(2) . 5_556 ?
C12 C11 C11 85.2(18) . 5_556 ?
C14 C12 C13 114(4) . . ?
C14 C12 C11 126(4) . . ?
C13 C12 C11 120(2) . . ?
C18 C17 C16 119(4) . . ?
C18 C17 N8 132(4) . . ?
C16 C17 N8 108(3) . . ?
C17 C16 C21 126(4) . . ?
C17 C16 N7 104(3) . . ?
C21 C16 N7 129(4) . . ?
C20 C21 C16 114(4) . . ?
C21 C20 C19 119(4) . . ?
C18 C19 C20 126(4) . . ?
C19 C18 C17 117(4) . . ?
N7 C15B N8 98.0(11) . . ?
C18B C17B C16B 119(4) . . ?
C18B C17B N8 132(4) . . ?
C16B C17B N8 108(3) . . ?
C17B C16B C21B 126(4) . . ?
C17B C16B N7 104(3) . . ?
C21B C16B N7 129(4) . . ?
C20B C21B C16B 114(4) . . ?
C21B C20B C19B 119(4) . . ?
C18B C19B C20B 126(4) . . ?
C18B C19B C22 114(4) . . ?
C20B C19B C22 120(4) . . ?
C19B C18B C17B 117(4) . . ?
C1S N1S C2S 54(4) . . ?
C1S N1S C5S 62(4) . . ?
C2S N1S C5S 79(4) . . ?
O1S C1S C2S 130(10) . . ?
O1S C1S N1S 117(6) . . ?
C2S C1S N1S 69(3) . . ?
O1S C1S C5S 140(10) . . ?
C2S C1S C5S 89(5) . . ?
N1S C1S C5S 70(4) . . ?
O1S C1S C3S 54(4) . . ?
C2S C1S C3S 152(7) . . ?
N1S C1S C3S 137(8) . . ?
C5S C1S C3S 93(6) . . ?
C1S C2S N1S 56.2(19) . . ?
C1S C2S C4S 124(8) . . ?
N1S C2S C4S 135(7) . . ?
C1S C2S C5S 51(4) . . ?
N1S C2S C5S 54(3) . . ?
C4S C2S C5S 90(5) . . ?
O1S C3S C1S 39.6(19) . . ?
C1S O1S C3S 86(5) . . ?
C1S C5S N1S 48(2) . . ?
C1S C5S C2S 40(3) . . ?
N1S C5S C2S 47(2) . . ?

_refine_diff_density_max         0.970
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.095

####################################################################### 
# 
# 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_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1943554'
loop_
_audit_author_name
_audit_author_address
'Maria Laura Rios Gomez'
;University of Cambridge, The Pennsylvania State University
United Kingdom
;
_audit_update_record             
;
2019-07-26 deposited with the CCDC.	2019-12-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT410_shelx               
;
PROBLEM: Short Intra H...H Contact  H15A     ..H15B     .       1.21 Ang.
RESPONSE: The two Hydrogen belong to two different ligands that substitute each other, therefore these two Hydrogen atoms never coexist.
;
# Added during the CSD deposition process: Friday 26 July 2019 04:39 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ZIF-UC-1g
_chemical_name_common            
'Zinc (imdazolate, benzimidazolate, 5-methyl-benzimidazolate) solid solution'
_chemical_melting_point          ?
_chemical_formula_moiety         '(Zn1 C7.77 N4 H7.17)*0.325(C5 N1 O1 H11)'
_chemical_formula_sum            'Zn2 C18.78 H21.46 N8.65 O.65'
_chemical_formula_weight         509.55

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, 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'

_cell_length_a                   15.6574(5)
_cell_length_b                   15.9532(5)
_cell_length_c                   18.5634(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4636.9(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3869
_cell_measurement_theta_min      2.7540
_cell_measurement_theta_max      63.8120

_exptl_crystal_description       equant
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_F_000             2319.76
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    2.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.95068
_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.
;
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.1183
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            10112
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_av_R_equivalents  0.0180
_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       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.3801
_diffrn_reflns_theta_max         63.9444
_diffrn_reflns_theta_full        66.9682
_diffrn_measured_fraction_theta_max 0.9979
_diffrn_measured_fraction_theta_full 0.9295
_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_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

;
_reflns_odcompleteness_completeness 92.95
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1
_reflns_number_total             3836
_reflns_number_gt                3390
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000

_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)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1023P)²+14.2924P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     mixed
_atom_sites_solution_secondary   mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3836
_refine_ls_number_parameters     250
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0785
_refine_ls_wR_factor_ref         0.2349
_refine_ls_wR_factor_gt          0.2299
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_restrained_S_all      1.298
_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 0.80588(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 . .


_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 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) . ?

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
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) . . ?

_refine_diff_density_max         0.961
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.109

