# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_cu_co_mof_1_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2378081'
loop_
_audit_author_name
_audit_author_address
'Ashley Schmidt'
;Bruker
United States of America
;
_audit_update_record             
;
2024-08-16 deposited with the CCDC.	2024-10-04 downloaded from the CCDC.
;
_platon_squeeze_void_probe_radius 1.20
_audit_creation_method           
;FinalCif 2024.1-RC70 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C44 H28 Co1.50 N6 O4'
_chemical_formula_moiety         ?
_chemical_formula_weight         793.12
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'
_vrf_PLAT020_cu_co_mof_1_0m_sq   
;PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.263 Report
RESPONSE: This is a reflection of the poor data quality.
;
_vrf_PLAT213_cu_co_mof_1_0m_sq   
;PROBLEM: Atom N1_1            has ADP max/min Ratio .....        4.5 oblate
RESPONSE: The N1_1 atom is bonded to the very stable metal center of the 
structure but is also part of the highly disordered linker.
;
_vrf_PLAT241_cu_co_mof_1_0m_sq   
;PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       N1_1 Check 
RESPONSE: The N1_1 atom is bonded to the very stable/well defined metal center 
of the structure as well as the highly disordered linker so the ADPs of the 
neighboring atoms are very different that that of the N atom.
;
_vrf_PLAT242_cu_co_mof_1_0m_sq   
;PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Co1 Check 
RESPONSE: The center more rigid part of the moecule, especially the heavy atom, 
is better defined than the linkers which have more freedom to move.
;
_vrf_PLAT934_cu_co_mof_1_0m_sq   
;PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          6 Check 
RESPONSE: A close inspection of the diffraction pattern indicated several 
smaller additional domains that could not be adequately treated and these 
additional domains cause overlap. We did not choose to omit them because the 
omission does not improve the model.
;
_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, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   45.430(2)
_cell_length_b                   16.6225(4)
_cell_length_c                   16.6156(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.481(2)
_cell_angle_gamma                90
_cell_volume                     11676.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    520
_cell_measurement_theta_min      6.8784
_cell_measurement_theta_max      37.3155
_cell_measurement_wavelength     1.54184
_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.451
_exptl_crystal_F_000             1626
_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.827
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_process_details   
;Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for single-crystal
 structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   ?
_exptl_bruker_absorpt_correction_T_ratio 0.6355
_shelx_estimated_absorpt_T_min   0.808
_shelx_estimated_absorpt_T_max   0.914
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_probe          ?
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_target            Cu
_diffrn_source_voltage           50.0
_diffrn_source_current           1.1
_diffrn_detector                 ?
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean 7.391
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'Φ and ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_measurement_details      
;<Omega scan: start= 355.8; len= 118.0; end= 473.8 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  53.829 deg phi=  40.000 deg chi=  65.500 deg] 
		measure for 5.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start= 355.8; len= 118.0; end= 473.8 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  53.829 deg phi= 200.000 deg chi=  65.500 deg] 
		measure for 5.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Phi   scan: start= 268.0; len= 192.0; end= 460.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  53.829 deg omega= 107.852 deg chi= -24.000 deg] 
		measure for 5.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Phi   scan: start= 250.4; len= 267.0; end= 517.4 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta= -24.070 deg omega= 311.792 deg chi=  24.000 deg] 
		measure for 1.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Phi   scan: start= 348.0; len= 184.0; end= 532.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  53.829 deg omega=  11.590 deg chi=  24.000 deg] 
		measure for 5.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start= 355.8; len= 118.0; end= 473.8 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  53.829 deg phi= 280.000 deg chi=  65.500 deg] 
		measure for 5.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start= 355.8; len= 118.0; end= 473.8 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  53.829 deg phi= 240.000 deg chi=  65.500 deg] 
		measure for 5.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start= 358.9; len=  80.5; end= 439.4 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  53.829 deg phi= 324.000 deg chi=  68.500 deg] 
		measure for 5.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start=  90.7; len=  82.5; end= 173.2 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  46.329 deg phi= 360.000 deg chi= -44.500 deg] 
		measure for 4.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start= 355.8; len= 118.0; end= 473.8 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  53.829 deg phi= 160.000 deg chi=  65.500 deg] 
		measure for 5.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start= 305.4; len=  94.0; end= 399.4 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta= -24.070 deg phi= 102.000 deg chi= -65.500 deg] 
		measure for 1.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start= 355.8; len= 118.0; end= 473.8 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  53.829 deg phi= 360.000 deg chi=  65.500 deg] 
		measure for 5.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start= 358.9; len=  80.5; end= 439.4 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  53.829 deg phi= 180.000 deg chi=  68.500 deg] 
		measure for 5.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Phi   scan: start= 260.0; len= 208.0; end= 468.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  53.829 deg omega= 105.699 deg chi= -44.500 deg] 
		measure for 5.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start= 355.8; len= 118.0; end= 473.8 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  53.829 deg phi= 120.000 deg chi=  65.500 deg] 
		measure for 5.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start= 358.9; len=  80.5; end= 439.4 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  53.829 deg phi= 252.000 deg chi=  68.500 deg] 
		measure for 5.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start=  75.7; len=  97.5; end= 173.2 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  38.829 deg phi=  90.000 deg chi= -44.500 deg] 
		measure for 2.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start= 355.8; len= 118.0; end= 473.8 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  53.829 deg phi=  80.000 deg chi=  65.500 deg] 
		measure for 5.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start= 355.8; len= 118.0; end= 473.8 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  53.829 deg phi= 320.000 deg chi=  65.500 deg] 
		measure for 5.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start= 358.9; len=  80.5; end= 439.4 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  53.829 deg phi= 108.000 deg chi=  68.500 deg] 
		measure for 5.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start=  90.7; len=  82.5; end= 173.2 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  46.329 deg phi= 180.000 deg chi= -44.500 deg] 
		measure for 4.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start= 358.9; len=  80.5; end= 439.4 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  53.829 deg phi=  36.000 deg chi=  68.500 deg] 
		measure for 5.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start=  90.7; len=  82.5; end= 173.2 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  46.329 deg phi=  90.000 deg chi= -44.500 deg] 
		measure for 4.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Phi   scan: start= 266.4; len= 259.0; end= 525.4 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta= -24.070 deg omega= 314.007 deg chi=  44.500 deg] 
		measure for 1.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start= 305.4; len=  94.0; end= 399.4 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta= -24.070 deg phi=   0.000 deg chi= -65.500 deg] 
		measure for 1.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Phi   scan: start= 360.0; len= 180.0; end= 540.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  32.500 deg omega=   0.000 deg chi=  54.740 deg] 
		measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=1.54184>
;
_diffrn_measurement_bruker_total_exposure_time 24463.0
_diffrn_reflns_number            135037
_diffrn_reflns_av_unetI/netI     0.1420
_diffrn_reflns_av_R_equivalents  0.2634
_diffrn_reflns_theta_min         2.856
_diffrn_reflns_theta_max         68.22
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_reduction_process narrow-frame
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_bruker_av_norm_I  3699.48
_diffrn_reflns_bruker_number_gt  26059
_reflns_number_total             11049
_reflns_number_gt                5071
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker Instrument Service v8.5.3.2 RC'
_computing_cell_refinement       'APEX5 v2023.9-RC115 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_computing_publication_material  ?
_computing_bruker_data_scaling   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11049
_refine_ls_number_parameters     335
_refine_ls_number_restraints     564
_refine_ls_R_factor_all          0.1869
_refine_ls_R_factor_gt           0.1290
_refine_ls_wR_factor_ref         0.3217
_refine_ls_wR_factor_gt          0.2908
_refine_ls_goodness_of_fit_ref   1.325
_refine_ls_restrained_S_all      1.340
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.003
_refine_diff_density_max         0.937
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
Co Co -2.3653 3.6143 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_geom_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.
;
_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_
_bruker_diffrn_runs_axis
_bruker_diffrn_runs_distance
_bruker_diffrn_runs_theta
_bruker_diffrn_runs_omega
_bruker_diffrn_runs_phi
_bruker_diffrn_runs_chi
_bruker_diffrn_runs_width
_bruker_diffrn_runs_images
_bruker_diffrn_runs_time
_bruker_diffrn_runs_wavelength
_bruker_diffrn_runs_voltage
_bruker_diffrn_runs_current
_bruker_diffrn_runs_temperature
Omega 40.0 53.829 -4.193 40.0 65.5 0.5 236 5.0 1.54184 50.0 1.1
200.14999999999998
Omega 40.0 53.829 -4.193 -160.0 65.5 0.5 236 5.0 1.54184 50.0 1.1
200.14999999999998
Phi 40.0 53.829 107.852 -92.0 -24.0 0.5 384 5.0 1.54184 50.0 1.1
200.14999999999998
Phi 40.0 -24.0695 -48.208 -109.649 24.0 0.5 534 1.0 1.54184 50.0 1.1
200.14999999999998
Phi 40.0 53.829 11.59 -12.0 24.0 0.5 368 5.0 1.54184 50.0 1.1
200.14999999999998
Omega 40.0 53.829 -4.193 -80.0 65.5 0.5 236 5.0 1.54184 50.0 1.1
200.14999999999998
Omega 40.0 53.829 -4.193 -119.99999999999999 65.5 0.5 236 5.0 1.54184 50.0 1.1
200.14999999999998
Omega 40.0 53.829 -1.115 324.0 68.5 0.5 161 5.0 1.54184 50.0 1.1
200.14999999999998
Omega 40.0 46.329 90.731 0.0 -44.5 0.5 165 4.0 1.54184 50.0 1.1
200.14999999999998
Omega 40.0 53.829 -4.193 160.0 65.5 0.5 236 5.0 1.54184 50.0 1.1
200.14999999999998
Omega 40.0 -24.0695 -54.568 102.0 -65.5 0.5 188 1.0 1.54184 50.0 1.1
200.14999999999998
Omega 40.0 53.829 -4.193 0.0 65.5 0.5 236 5.0 1.54184 50.0 1.1
200.14999999999998
Omega 40.0 53.829 -1.115 180.0 68.5 0.5 161 5.0 1.54184 50.0 1.1
200.14999999999998
Phi 40.0 53.829 105.69918315202828 -100.0 -44.5 0.5 416 5.0 1.54184 50.0 1.1
200.14999999999998
Omega 40.0 53.829 -4.193 119.99999999999999 65.5 0.5 236 5.0 1.54184 50.0 1.1
200.14999999999998
Omega 40.0 53.829 -1.115 252.0 68.5 0.5 161 5.0 1.54184 50.0 1.1
200.14999999999998
Omega 40.0 38.829 75.731 90.0 -44.5 0.5 195 2.0 1.54184 50.0 1.1
200.14999999999998
Omega 40.0 53.829 -4.193 80.0 65.5 0.5 236 5.0 1.54184 50.0 1.1
200.14999999999998
Omega 40.0 53.829 -4.193 -40.0 65.5 0.5 236 5.0 1.54184 50.0 1.1
200.14999999999998
Omega 40.0 53.829 -1.115 108.0 68.5 0.5 161 5.0 1.54184 50.0 1.1
200.14999999999998
Omega 40.0 46.329 90.731 180.0 -44.5 0.5 165 4.0 1.54184 50.0 1.1
200.14999999999998
Omega 40.0 53.829 -1.115 36.0 68.5 0.5 161 5.0 1.54184 50.0 1.1
200.14999999999998
Omega 40.0 46.329 90.731 90.0 -44.5 0.5 165 4.0 1.54184 50.0 1.1
200.14999999999998
Phi 40.0 -24.0695 -45.993 -93.649 44.5 0.5 518 1.0 1.54184 50.0 1.1
200.14999999999998
Omega 40.0 -24.0695 -54.568 0.0 -65.5 0.5 188 1.0 1.54184 50.0 1.1
200.14999999999998

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
Co1 Co 0.500000 1.000000 1.000000 0.0788(5) Uani 1 4 d S T P . .
Co2 Co 0.46847(3) 0.500000 0.46850(5) 0.1028(5) Uani 1 2 d S T P . .
O2 O 0.52635(14) 0.58501(19) 0.6120(2) 0.1265(16) Uani 1 1 d . . . . .
O3 O 0.47355(14) 0.58529(19) 0.5587(2) 0.1276(16) Uani 1 1 d . . . . .
N1 N 0.500000 0.8816(2) 1.000000 0.112(2) Uani 1 2 d S T P A .
N2 N 0.50025(17) 1.000000 0.8812(3) 0.112(2) Uani 1 2 d S T P A .
C1 C 0.5002(2) 0.7900(3) 0.7904(3) 0.127(2) Uani 1 1 d . . . . .
C2 C 0.5290(2) 0.7607(3) 0.7896(4) 0.146(2) Uani 1 1 d . . . . .
H2 H 0.548639 0.780329 0.828640 0.175 Uiso 1 1 calc R U . . .
C3 C 0.5274(2) 0.7014(3) 0.7291(4) 0.144(2) Uani 1 1 d . . . . .
H3 H 0.546650 0.680444 0.727230 0.173 Uiso 1 1 calc R U . . .
C4 C 0.4996(2) 0.6723(3) 0.6725(3) 0.125(2) Uani 1 1 d . . . . .
C5 C 0.4720(2) 0.7018(3) 0.6734(4) 0.142(2) Uani 1 1 d . . . . .
H5 H 0.452543 0.681731 0.633380 0.170 Uiso 1 1 calc R U . . .
C6 C 0.4715(2) 0.7609(3) 0.7320(4) 0.148(2) Uani 1 1 d . . . . .
H6 H 0.451997 0.781206 0.732316 0.177 Uiso 1 1 calc R U . . .
C7 C 0.49998(17) 0.8552(2) 0.8553(3) 0.122(2) Uani 1 1 d . . . . .
C8 C 0.49999(16) 0.8311(2) 0.9345(3) 0.126(2) Uani 1 1 d . . . . .
C13 C 0.4999(2) 0.6095(3) 0.6088(4) 0.120(2) Uani 1 1 d . . . . .
C14 C 0.50021(16) 0.9354(2) 0.8317(3) 0.119(2) Uani 1 1 d . . . . .
C15 C 0.49977(18) 0.7480(2) 0.9598(3) 0.142(3) Uani 1 1 d . . . . .
H15 H 0.499378 0.702052 0.925439 0.170 Uiso 1 1 calc R U . . .
C18 C 0.49994(18) 0.9597(2) 0.7478(3) 0.138(3) Uani 1 1 d . . . . .
H18 H 0.499789 0.925345 0.701978 0.166 Uiso 1 1 calc R U . . .
N1_1 N 0.45767(17) 0.9995(4) 0.9574(3) 0.199(2) Uani 1 1 d D U . A -1
C1_1 C 0.4349(4) 1.0493(6) 0.8878(7) 0.191(5) Uani 0.5 1 d D U P A -1
H1_1 H 0.444358 1.087167 0.861728 0.229 Uiso 0.5 1 calc R U P A -1
C2_1 C 0.4048(3) 1.0492(7) 0.8579(7) 0.211(5) Uani 0.5 1 d D U P A -1
H2_1 H 0.393441 1.082812 0.810427 0.253 Uiso 0.5 1 calc R U P A -1
C3_1 C 0.3899(3) 1.0036(14) 0.8919(10) 0.208(5) Uani 0.5 1 d D U P A -1
C4_1 C 0.4041(3) 0.9549(10) 0.9527(11) 0.198(5) Uani 0.5 1 d D U P A -1
H4_1 H 0.392373 0.921537 0.976493 0.238 Uiso 0.5 1 calc R U P A -1
C5_1 C 0.4345(3) 0.9511(8) 0.9818(9) 0.175(4) Uani 0.5 1 d D U P A -1
H5_1 H 0.443559 0.911657 1.025184 0.210 Uiso 0.5 1 calc R U P A -1
C6_1 C 0.3540(3) 0.997(2) 0.8512(14) 0.276(7) Uani 0.5 1 d D U P A -1
H6_1 H 0.344262 1.034171 0.805665 0.331 Uiso 0.5 1 calc R U P A -1
C7_1 C 0.3310(4) 0.9410(16) 0.871(2) 0.369(10) Uani 0.5 1 d D U P A -1
H7_1 H 0.336836 0.897176 0.910659 0.443 Uiso 0.5 1 calc R U P A -1
C8_1 C 0.2970(3) 0.9667(16) 0.8175(14) 0.460(11) Uani 0.5 1 d DG U P A -1
C9_1 C 0.2699(4) 0.9348(15) 0.8256(12) 0.468(13) Uani 0.5 1 d G U P A -1
H9_1 H 0.271669 0.892663 0.865707 0.561 Uiso 0.5 1 calc R U P A -1
C10_1 C 0.2403(3) 0.9646(16) 0.7750(13) 0.466(13) Uani 0.5 1 d DG U P A -1
H10_1 H 0.221839 0.942763 0.780493 0.559 Uiso 0.5 1 calc R U P A -1
C11_1 C 0.2378(3) 1.0262(15) 0.7163(12) 0.461(12) Uani 0.5 1 d DG U P A -1
C12_1 C 0.2649(4) 1.0581(15) 0.7082(12) 0.468(13) Uani 0.5 1 d G U P A -1
H12_1 H 0.263151 1.100227 0.668114 0.561 Uiso 0.5 1 calc R U P A -1
C13_1 C 0.2945(3) 1.0283(16) 0.7588(15) 0.482(13) Uani 0.5 1 d DG U P A -1
H13_1 H 0.312981 1.050128 0.753327 0.579 Uiso 0.5 1 calc R U P A -1
C14_1 C 0.2034(4) 1.0524(17) 0.668(2) 0.411(11) Uani 0.5 1 d D U P A -1
H14_1 H 0.195914 1.097556 0.631288 0.493 Uiso 0.5 1 calc R U P A -1
C15_1 C 0.1837(3) 0.989(2) 0.6934(17) 0.360(10) Uani 0.5 1 d D U P A -1
H15_1 H 0.191546 0.945606 0.732643 0.432 Uiso 0.5 1 calc R U P A -1
C18_1 C 0.1491(4) 1.0094(18) 0.6431(16) 0.286(7) Uani 0.5 1 d D U P A -1
C17_1 C 0.1361(4) 0.9560(14) 0.6711(15) 0.286(8) Uani 0.5 1 d D U P A -1
H17_1 H 0.148607 0.914720 0.707100 0.343 Uiso 0.5 1 calc R U P A -1
C16_1 C 0.1061(5) 0.9560(14) 0.6520(14) 0.292(8) Uani 0.5 1 d D U P A -1
H16_1 H 0.098676 0.922011 0.686463 0.351 Uiso 0.5 1 calc R U P A -1
C20_1 C 0.1027(4) 1.0523(13) 0.5559(14) 0.272(7) Uani 0.5 1 d D U P A -1
H20_1 H 0.092606 1.093030 0.515002 0.327 Uiso 0.5 1 calc R U P A -1
C19_1 C 0.1331(4) 1.0498(14) 0.5788(16) 0.277(8) Uani 0.5 1 d D U P A -1
H19_1 H 0.143229 1.078691 0.546811 0.332 Uiso 0.5 1 calc R U P A -1
N2_1 N 0.0811(2) 1.0022(9) 0.5828(6) 0.272(4) Uani 1 1 d D U . A -1


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
Co1 N1_1 1.790(7) . ?
Co1 N1 1.968(4) . ?
Co1 N1 1.968(4) 5_677 ?
Co1 N2 1.979(4) 5_677 ?
Co1 N2 1.979(4) . ?
Co2 O3 2.014(3) . ?
Co2 O3 2.014(3) 6_565 ?
Co2 O2 2.018(3) 5_666 ?
Co2 O2 2.018(3) 2_656 ?
Co2 Co2 2.666(3) 5_666 ?
O2 C13 1.252(8) . ?
O3 C13 1.248(8) . ?
N1 C8 1.375(4) 2_657 ?
N1 C8 1.375(4) . ?
N2 C14 1.352(4) 6_575 ?
N2 C14 1.352(4) . ?
C1 C6 1.397(10) . ?
C1 C2 1.398(10) . ?
C1 C7 1.531(6) . ?
C2 C3 1.392(7) . ?
C3 C4 1.358(10) . ?
C4 C5 1.356(10) . ?
C4 C13 1.489(7) . ?
C5 C6 1.388(7) . ?
C7 C8 1.374(5) . ?
C7 C14 1.391(5) . ?
C8 C15 1.445(5) . ?
C14 C18 1.447(5) . ?
C15 C15 1.328(8) 2_657 ?
C18 C18 1.341(8) 6_575 ?
N1_1 C1_1 1.488(12) . ?
N1_1 C5_1 1.494(12) . ?
C1_1 C2_1 1.275(12) . ?
C2_1 C3_1 1.278(11) . ?
C3_1 C4_1 1.270(12) . ?
C3_1 C6_1 1.524(11) . ?
C4_1 C5_1 1.287(12) . ?
C6_1 C7_1 1.523(12) . ?
C7_1 C8_1 1.535(12) . ?
C8_1 C9_1 1.3900 . ?
C8_1 C13_1 1.3900 . ?
C9_1 C10_1 1.3900 . ?
C10_1 C11_1 1.3900 . ?
C11_1 C12_1 1.3900 . ?
C11_1 C14_1 1.537(13) . ?
C12_1 C13_1 1.3900 . ?
C14_1 C15_1 1.535(13) . ?
C15_1 C18_1 1.524(12) . ?
C18_1 C19_1 1.245(13) . ?
C18_1 C17_1 1.247(13) . ?
C17_1 C16_1 1.281(13) . ?
C16_1 N2_1 1.499(13) . ?
C20_1 C19_1 1.292(13) . ?
C20_1 N2_1 1.475(13) . ?

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
N1_1 Co1 N1 89.7(2) . . ?
N1_1 Co1 N1 90.3(2) . 5_677 ?
N1 Co1 N1 180.0 . 5_677 ?
N1_1 Co1 N2 89.8(2) . 5_677 ?
N1 Co1 N2 90.000(1) . 5_677 ?
N1 Co1 N2 90.000(1) 5_677 5_677 ?
N1_1 Co1 N2 90.2(2) . . ?
N1 Co1 N2 90.000(1) . . ?
N1 Co1 N2 90.000(1) 5_677 . ?
N2 Co1 N2 180.0 5_677 . ?
O3 Co2 O3 89.49(19) . 6_565 ?
O3 Co2 O2 167.7(2) . 5_666 ?
O3 Co2 O2 89.49(14) 6_565 5_666 ?
O3 Co2 O2 89.49(14) . 2_656 ?
O3 Co2 O2 167.7(2) 6_565 2_656 ?
O2 Co2 O2 88.89(19) 5_666 2_656 ?
O3 Co2 Co2 83.92(17) . 5_666 ?
O3 Co2 Co2 83.92(17) 6_565 5_666 ?
O2 Co2 Co2 83.74(17) 5_666 5_666 ?
O2 Co2 Co2 83.74(17) 2_656 5_666 ?
C13 O2 Co2 122.9(5) . 5_666 ?
C13 O3 Co2 123.0(5) . . ?
C8 N1 C8 104.7(4) 2_657 . ?
C8 N1 Co1 127.6(2) 2_657 . ?
C8 N1 Co1 127.6(2) . . ?
C14 N2 C14 105.2(4) 6_575 . ?
C14 N2 Co1 127.38(19) 6_575 . ?
C14 N2 Co1 127.38(19) . . ?
C6 C1 C2 120.7(5) . . ?
C6 C1 C7 119.3(6) . . ?
C2 C1 C7 120.0(7) . . ?
C3 C2 C1 117.0(7) . . ?
C4 C3 C2 122.7(7) . . ?
C5 C4 C3 119.7(5) . . ?
C5 C4 C13 120.7(7) . . ?
C3 C4 C13 119.6(7) . . ?
C4 C5 C6 121.1(7) . . ?
C5 C6 C1 118.8(7) . . ?
C8 C7 C14 123.4(3) . . ?
C8 C7 C1 118.1(3) . . ?
C14 C7 C1 118.4(3) . . ?
C7 C8 N1 125.4(3) . . ?
C7 C8 C15 124.0(3) . . ?
N1 C8 C15 110.6(3) . . ?
O3 C13 O2 126.5(6) . . ?
O3 C13 C4 116.4(7) . . ?
O2 C13 C4 117.1(7) . . ?
N2 C14 C7 126.1(3) . . ?
N2 C14 C18 111.2(3) . . ?
C7 C14 C18 122.7(3) . . ?
C15 C15 C8 107.1(2) 2_657 . ?
C18 C18 C14 106.2(2) 6_575 . ?
C1_1 N1_1 C5_1 98.8(9) . . ?
C1_1 N1_1 Co1 130.1(7) . . ?
C5_1 N1_1 Co1 131.0(6) . . ?
C2_1 C1_1 N1_1 130.0(10) . . ?
C1_1 C2_1 C3_1 119.8(10) . . ?
C4_1 C3_1 C2_1 122.1(10) . . ?
C4_1 C3_1 C6_1 117.3(15) . . ?
C2_1 C3_1 C6_1 120.0(13) . . ?
C3_1 C4_1 C5_1 119.6(10) . . ?
C4_1 C5_1 N1_1 129.6(10) . . ?
C7_1 C6_1 C3_1 131(2) . . ?
C6_1 C7_1 C8_1 109.0(12) . . ?
C9_1 C8_1 C13_1 120.0 . . ?
C9_1 C8_1 C7_1 125.1(9) . . ?
C13_1 C8_1 C7_1 114.8(9) . . ?
C8_1 C9_1 C10_1 120.0 . . ?
C11_1 C10_1 C9_1 120.0 . . ?
C10_1 C11_1 C12_1 120.0 . . ?
C10_1 C11_1 C14_1 112.4(11) . . ?
C12_1 C11_1 C14_1 127.6(11) . . ?
C13_1 C12_1 C11_1 120.0 . . ?
C12_1 C13_1 C8_1 120.0 . . ?
C15_1 C14_1 C11_1 104.3(13) . . ?
C18_1 C15_1 C14_1 106.5(13) . . ?
C19_1 C18_1 C17_1 119.8(12) . . ?
C19_1 C18_1 C15_1 138.7(16) . . ?
C17_1 C18_1 C15_1 99.9(14) . . ?
C18_1 C17_1 C16_1 120.9(12) . . ?
C17_1 C16_1 N2_1 128.9(11) . . ?
C19_1 C20_1 N2_1 130.6(11) . . ?
C18_1 C19_1 C20_1 119.6(12) . . ?
C20_1 N2_1 C16_1 96.9(11) . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.001 -0.013 -0.004 8639 404
' Either 15 ethanol molecules, 9 DMF molecules or a mixture of both'

####################################################################### 
# 
# 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_mo_zn_tcpp_bpvb_5_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2378084'
loop_
_audit_author_name
_audit_author_address
'Ashley Schmidt'
;Bruker
United States of America
;
_audit_update_record             
;
2024-08-16 deposited with the CCDC.	2024-10-04 downloaded from the CCDC.
;
_platon_squeeze_void_probe_radius 1.20
_audit_creation_method           
;FinalCif 2024.1-RC70 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C34 H20 N3 O4.50 Zn1.50'
_chemical_formula_moiety         'C34 H20 N3 O4.50 Zn1.50 [+ solvent]'
_chemical_formula_weight         640.58
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_vrf_PLAT020_mo_zn_tcpp_bpvb_5_0m_sq 
;PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.183 Report
RESPONSE: This reflects the poor data quality.
;
_vrf_PLAT084_mo_zn_tcpp_bpvb_5_0m_sq 
;PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.45 Report
RESPONSE: This reflects the poor data quality.
;
_vrf_PLAT213_mo_zn_tcpp_bpvb_5_0m_sq 
;PROBLEM: Atom Zn1_1           has ADP max/min Ratio .....        8.3 prolat
RESPONSE: This structure is highly disordered and the data is of poor quality. 
Modelling the disorder is not feasible due to the data quality.
;
_vrf_PLAT215_mo_zn_tcpp_bpvb_5_0m_sq 
;PROBLEM: Disordered N3#       has ADP max/min Ratio .....        7.1 Note  
RESPONSE: This structure is highly disordered and the data is of poor quality. 
Modelling the disorder is not feasible due to the data quality.
;
_vrf_PLAT230_mo_zn_tcpp_bpvb_5_0m_sq 
;PROBLEM: Hirshfeld Test Diff for    O3_1     --C1_1_b   .        8.1 s.u.  
RESPONSE: The overall relatively poor structure quality can be attributed to the
 relatively poor data quality which is seen throughout many crystals in this 
type of material. 
;
_vrf_PLAT910_mo_zn_tcpp_bpvb_5_0m_sq 
;PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note  
RESPONSE: Due to long unit cell, and Mo x-ray source, these reflections are 
behind the beamstop and cannot be harvested.
;
_vrf_PLAT934_mo_zn_tcpp_bpvb_5_0m_sq 
;PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..         13 Check 
RESPONSE: A close inspection of the diffraction pattern indicated several 
smaller additional domains that could not be adequately treated and these 
additional domains cause overlap. We did not choose to omit them because the 
omission does not improve the model.
;
_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, -y, -z'

_cell_length_a                   16.599(5)
_cell_length_b                   16.699(5)
_cell_length_c                   23.014(8)
_cell_angle_alpha                87.875(14)
_cell_angle_beta                 77.058(12)
_cell_angle_gamma                89.941(9)
_cell_volume                     6213(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9725
_cell_measurement_theta_min      2.2844
_cell_measurement_theta_max      23.1873
_cell_measurement_wavelength     0.71073
_exptl_crystal_description       block
_exptl_crystal_colour            'translucent purple'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.341
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.301
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.4918
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
;Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for single-crystal
 structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   ?
_exptl_bruker_absorpt_correction_T_ratio 0.66
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_probe          ?
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'I\mS 3.0'
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_source_current           1.399
_diffrn_detector                 ?
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean 7.391
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'Φ and ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_measurement_details      
;<Phi   scan: start= 360.0; len=   0.5; end= 360.5 at [Counterclockwise Eulerian 
angles: dx= 60.00 mm theta=   5.466 deg omega= 346.063 deg chi= -24.000 deg] 
		measure for 10.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  72.0; end= 396.6 at [Counterclockwise Eulerian 
angles: dx= 60.00 mm theta=   8.199 deg phi= 360.000 deg chi=  68.500 deg] 
		measure for 10.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 356.8; len= 134.5; end= 491.3 at [Counterclockwise Eulerian 
angles: dx= 60.00 mm theta=   5.466 deg phi= 255.000 deg chi= -44.500 deg] 
		measure for 10.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  66.5; end= 391.1 at [Counterclockwise Eulerian 
angles: dx= 60.00 mm theta=   5.466 deg phi= 108.000 deg chi=  68.500 deg] 
		measure for 10.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Phi   scan: start=   0.0; len= 360.0; end= 360.0 at [Counterclockwise Eulerian 
angles: dx= 60.00 mm theta=   5.466 deg omega= 269.801 deg chi=  24.000 deg] 
		measure for 10.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 356.8; len= 134.5; end= 491.3 at [Counterclockwise Eulerian 
angles: dx= 60.00 mm theta=   5.466 deg phi= 204.000 deg chi= -44.500 deg] 
		measure for 10.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  66.5; end= 391.1 at [Counterclockwise Eulerian 
angles: dx= 60.00 mm theta=   5.466 deg phi=  36.000 deg chi=  68.500 deg] 
		measure for 10.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Phi   scan: start= 360.0; len=   0.5; end= 360.5 at [Counterclockwise Eulerian 
angles: dx= 60.00 mm theta=   5.466 deg omega= 355.848 deg chi= -44.500 deg] 
		measure for 10.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Phi   scan: start= 360.0; len= 180.0; end= 540.0 at [Counterclockwise Eulerian 
angles: dx= 60.00 mm theta=   0.000 deg omega=   0.000 deg chi=  54.740 deg] 
		measure for 10.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
;
_diffrn_measurement_bruker_total_exposure_time 32880.0
_diffrn_reflns_number            135308
_diffrn_reflns_av_unetI/netI     0.1550
_diffrn_reflns_av_R_equivalents  0.1834
_diffrn_reflns_theta_min         1.966
_diffrn_reflns_theta_max         25.77
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_reduction_process narrow-frame
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.876
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_bruker_av_norm_I  1313.593
_diffrn_reflns_bruker_number_gt  70106
_reflns_number_total             22801
_reflns_number_gt                9070
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker Instrument Service v8.5.3.2 RC'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_computing_publication_material  ?
_computing_bruker_data_scaling   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         21748
_refine_ls_number_parameters     454
_refine_ls_number_restraints     556
_refine_ls_R_factor_all          0.2126
_refine_ls_R_factor_gt           0.1324
_refine_ls_wR_factor_ref         0.4490
_refine_ls_wR_factor_gt          0.4039
_refine_ls_goodness_of_fit_ref   1.335
_refine_ls_restrained_S_all      1.342
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.757
_refine_diff_density_min         -1.693
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_geom_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.
;
_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_
_bruker_diffrn_runs_axis
_bruker_diffrn_runs_distance
_bruker_diffrn_runs_theta
_bruker_diffrn_runs_omega
_bruker_diffrn_runs_phi
_bruker_diffrn_runs_chi
_bruker_diffrn_runs_width
_bruker_diffrn_runs_images
_bruker_diffrn_runs_time
_bruker_diffrn_runs_wavelength
_bruker_diffrn_runs_voltage
_bruker_diffrn_runs_current
_bruker_diffrn_runs_temperature
Phi 60.00005 5.466 346.063 359.9998 -23.999999999999982 0.5 720 10.0 0.71073
50.0 1.399422 99.99999999999997
Omega 60.00005 8.199 324.5989 359.9998 68.50007 0.5 144 10.0 0.71073 50.0
1.398392 99.99999999999997
Omega 60.00005 5.466 356.848 254.9998 -44.49990000000004 0.5 269 10.0 0.71073
50.0 1.398756 99.99999999999997
Omega 60.00005 5.466 324.5989 107.9998 68.50007 0.5 133 10.0 0.71073 50.0
1.398584 99.99999999999997
Phi 60.00005 5.466 269.8009 0.000214 24.00004 0.5 720 10.0 0.71073 50.0
1.397516 99.99999999999997
Omega 60.00142 5.466 356.848 203.9998 -44.49990000000004 0.5 269 10.0 0.71073
50.0 1.398222 99.99999999999997
Omega 60.00142 5.466 324.5989 35.99976 68.50007 0.5 133 10.0 0.71073 50.0
1.396346 99.99999999999997
Phi 60.00142 5.466 355.8478 359.9998 -44.49990000000004 0.5 720 10.0 0.71073
50.0 1.396784 99.99999999999997
Phi 60.00005 0.0 3.1e-05 360.0 54.73999 1.0 180 10.0 0.71073 50.0 1.397806
99.99999999999997

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_1 Zn 1.000000 0.000000 0.500000 0.2050(13) Uani 1 2 d S . P . .
Zn2_1 Zn 0.48206(4) 0.49709(4) 0.56106(6) 0.1229(6) Uani 1 1 d . U . . .
O1_1 O 0.4001(3) 0.4128(3) 0.5546(4) 0.128(3) Uani 1 1 d . U . . .
O2_1 O 0.5700(3) 0.4145(4) 0.5436(4) 0.128(3) Uani 1 1 d . U . . .
O3_1 O 0.5711(3) 0.5832(3) 0.5407(3) 0.0987(18) Uani 1 1 d . U . . .
O4_1 O 0.3994(3) 0.5835(3) 0.5517(3) 0.1013(18) Uani 1 1 d . U . . .
C1_1 C 0.3905(5) 0.3950(5) 0.5084(6) 0.107(3) Uani 1 1 d . U . . .
C7_1 C 0.8551(4) 0.1459(4) 0.4965(5) 0.155(4) Uani 1 1 d . U . . .
C13_1 C 0.8546(4) -0.1440(4) 0.4968(5) 0.149(4) Uani 1 1 d . U . . .
C14_1 C 0.7910(3) -0.2101(3) 0.4966(3) 0.133(3) Uani 1 1 d G U . . .
C15_1 C 0.7777(3) -0.2339(3) 0.4422(3) 0.172(4) Uani 1 1 d G U . . .
H15_1 H 0.809128 -0.210362 0.405989 0.207 Uiso 1 1 calc R U . . .
C16_1 C 0.7185(3) -0.2922(3) 0.4408(2) 0.147(3) Uani 1 1 d G U . . .
H16_1 H 0.709474 -0.308487 0.403673 0.176 Uiso 1 1 calc R U . . .
C17_1 C 0.6726(3) -0.3267(3) 0.4938(3) 0.116(3) Uani 1 1 d G U . . .
C18_1 C 0.6859(3) -0.3029(3) 0.5482(3) 0.162(4) Uani 1 1 d G U . . .
H18_1 H 0.654464 -0.326438 0.584386 0.194 Uiso 1 1 calc R U . . .
C19_1 C 0.7451(3) -0.2446(3) 0.5496(3) 0.179(4) Uani 1 1 d G U . . .
H19_1 H 0.754118 -0.228314 0.586704 0.215 Uiso 1 1 calc R U . . .
C22_1 C 0.7916(3) 0.2105(3) 0.4979(3) 0.141(3) Uani 1 1 d G U . . .
C23_1 C 0.7757(3) 0.2393(3) 0.4442(3) 0.176(4) Uani 1 1 d G U . . .
H23_1 H 0.805500 0.218945 0.407604 0.211 Uiso 1 1 calc R U . . .
C24_1 C 0.7161(3) 0.2978(3) 0.4439(2) 0.155(3) Uani 1 1 d G U . . .
H24_1 H 0.705237 0.317435 0.407161 0.186 Uiso 1 1 calc R U . . .
C25_1 C 0.6725(3) 0.3276(3) 0.4974(3) 0.125(3) Uani 1 1 d G U . . .
C26_1 C 0.6884(3) 0.2988(3) 0.5511(2) 0.156(3) Uani 1 1 d G U . . .
H26_1 H 0.658537 0.319148 0.587679 0.188 Uiso 1 1 calc R U . . .
C27_1 C 0.7479(3) 0.2403(3) 0.5514(3) 0.183(4) Uani 1 1 d G U . . .
H27_1 H 0.758799 0.220657 0.588124 0.219 Uiso 1 1 calc R U . . .
C29_1 C 0.6075(4) 0.3951(4) 0.4994(6) 0.093(3) Uani 1 1 d . U . . .
N1_2 N 1.0002(3) 0.1220(3) 0.5003(4) 0.139(3) Uani 1 1 d D U . . .
C1_2 C 1.0643(4) 0.1717(3) 0.5032(4) 0.139(3) Uani 1 1 d D U . . .
C2_2 C 1.0418(4) 0.2538(4) 0.5016(4) 0.141(3) Uani 1 1 d D U . . .
H2_2 H 1.076201 0.299286 0.501455 0.169 Uiso 1 1 calc R U . . .
C3_2 C 0.9580(4) 0.2529(4) 0.5005(5) 0.144(3) Uani 1 1 d D U . . .
H3_2 H 0.923678 0.298174 0.499344 0.173 Uiso 1 1 calc R U . . .
C4_2 C 0.9344(3) 0.1718(3) 0.5013(5) 0.146(3) Uani 1 1 d D U . . .
N1_3 N 0.8772(3) -0.0003(3) 0.4984(4) 0.176(4) Uani 1 1 d D U . . .
C1_3 C 0.8291(4) 0.0651(3) 0.5001(5) 0.181(4) Uani 1 1 d D U . . .
C2_3 C 0.7462(4) 0.0427(4) 0.4976(5) 0.197(4) Uani 1 1 d D U . . .
H2_3 H 0.700190 0.077001 0.498818 0.236 Uiso 1 1 calc R U . . .
C3_3 C 0.7482(4) -0.0396(4) 0.4932(6) 0.193(4) Uani 1 1 d D U . . .
H3_3 H 0.703841 -0.073349 0.489255 0.231 Uiso 1 1 calc R U . . .
C4_3 C 0.8302(4) -0.0644(4) 0.4958(5) 0.169(4) Uani 1 1 d D U . . .
N1_4 N 0.4685(4) 0.4996(4) 0.6521(3) 0.106(6) Uani 0.5 1 d D U P A -1
C1_4 C 0.4166(10) 0.5330(8) 0.6942(6) 0.125(5) Uani 0.5 1 d D U P A -1
H1_4 H 0.370598 0.554149 0.680695 0.150 Uiso 0.5 1 calc R U P A -1
C2_4 C 0.4113(11) 0.5448(10) 0.7487(6) 0.149(6) Uani 0.5 1 d D U P A -1
H2_4 H 0.369502 0.576959 0.771585 0.179 Uiso 0.5 1 calc R U P A -1
C3_4 C 0.4672(13) 0.5097(17) 0.7705(7) 0.180(6) Uani 0.5 1 d D U P A -1
C4_4 C 0.5300(11) 0.4907(12) 0.7319(6) 0.135(6) Uani 0.5 1 d D U P A -1
H4_4 H 0.580666 0.484270 0.744180 0.162 Uiso 0.5 1 calc R U P A -1
C5_4 C 0.5301(10) 0.4794(12) 0.6774(6) 0.128(5) Uani 0.5 1 d D U P A -1
H5_4 H 0.577246 0.455114 0.653550 0.154 Uiso 0.5 1 calc R U P A -1
C6_4 C 0.4694(19) 0.5263(19) 0.8389(9) 0.242(8) Uani 0.5 1 d D U P A -1
H6_4 H 0.424615 0.550465 0.865482 0.291 Uiso 0.5 1 calc R U P A -1
C7_4 C 0.535(2) 0.505(2) 0.8548(11) 0.294(9) Uani 0.5 1 d D U P A -1
H7_4 H 0.579656 0.485324 0.825237 0.353 Uiso 0.5 1 calc R U P A -1
C8_4 C 0.5479(17) 0.5088(17) 0.9210(8) 0.332(10) Uani 0.5 1 d DG U P A -1
C9_4 C 0.6219(15) 0.4794(19) 0.9315(9) 0.354(11) Uani 0.5 1 d DG U P A -1
H9_4 H 0.661269 0.456675 0.900136 0.425 Uiso 0.5 1 calc R U P A -1
C10_4 C 0.6383(15) 0.483(2) 0.9880(12) 0.370(11) Uani 0.5 1 d DG U P A -1
H10_4 H 0.688840 0.463225 0.995215 0.444 Uiso 0.5 1 calc R U P A -1
C11_4 C 0.581(2) 0.517(2) 1.0340(8) 0.394(11) Uani 0.5 1 d DG U P A -1
C12_4 C 0.5066(18) 0.5460(17) 1.0235(10) 0.383(12) Uani 0.5 1 d DG U P A -1
H12_4 H 0.467232 0.568773 1.054866 0.459 Uiso 0.5 1 calc R U P A -1
C13_4 C 0.4902(15) 0.5421(17) 0.9670(12) 0.368(11) Uani 0.5 1 d DG U P A -1
H13_4 H 0.439660 0.562224 0.959788 0.442 Uiso 0.5 1 calc R U P A -1
C14_4 C 0.589(3) 0.499(3) 1.1011(11) 0.415(13) Uani 0.5 1 d D U P A -1
H14_4 H 0.628647 0.463305 1.110795 0.497 Uiso 0.5 1 calc R U P A -1
C15_4 C 0.538(3) 0.537(3) 1.1411(11) 0.447(14) Uani 0.5 1 d D U P A -1
H15_4 H 0.497564 0.572265 1.131891 0.536 Uiso 0.5 1 calc R U P A -1
C18_4 C 0.550(3) 0.520(3) 1.2083(12) 0.466(14) Uani 0.5 1 d D U P A -1
C17_4 C 0.627(3) 0.520(3) 1.2041(16) 0.478(15) Uani 0.5 1 d D U P A -1
H17_4 H 0.666250 0.511517 1.167713 0.574 Uiso 0.5 1 calc R U P A -1
C16_4 C 0.648(2) 0.531(4) 1.253(2) 0.487(16) Uani 0.5 1 d D U P A -1
H16_4 H 0.705796 0.532011 1.250915 0.584 Uiso 0.5 1 calc R U P A -1
C20_4 C 0.528(3) 0.559(3) 1.2944(14) 0.492(16) Uani 0.5 1 d D U P A -1
H20_4 H 0.481588 0.560751 1.327465 0.591 Uiso 0.5 1 calc R U P A -1
C19_4 C 0.515(3) 0.573(3) 1.2428(17) 0.486(16) Uani 0.5 1 d D U P A -1
H19_4 H 0.483689 0.616504 1.231756 0.583 Uiso 0.5 1 calc R U P A -1
N2_4 N 0.601(3) 0.542(4) 1.3052(17) 0.494(16) Uani 0.5 1 d D U P A -1
O1_5 O 0.4685(4) 0.4996(4) 0.6521(3) 0.103(6) Uani 0.5 1 d . . P A 2


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_1 N1_2 2.037(4) 2_756 ?
Zn1_1 N1_2 2.037(4) . ?
Zn1_1 N1_3 2.047(4) 2_756 ?
Zn1_1 N1_3 2.047(4) . ?
Zn2_1 O1_1 1.991(5) . ?
Zn2_1 O2_1 1.992(5) . ?
Zn2_1 O3_1 2.029(5) . ?
Zn2_1 O4_1 2.030(5) . ?
Zn2_1 O1_5 2.059(6) . ?
Zn2_1 N1_4 2.059(6) . ?
Zn2_1 Zn2_1 2.737(3) 2_666 ?
O1_1 C1_1 1.159(12) . ?
O2_1 C29_1 1.126(11) . ?
O3_1 C1_1 1.210(12) 2_666 ?
O4_1 C29_1 1.245(10) 2_666 ?
C1_1 C17_1 1.56(4) 2_656 ?
C7_1 C1_3 1.411(9) . ?
C7_1 C4_2 1.416(8) . ?
C7_1 C22_1 1.504(6) . ?
C13_1 C4_3 1.390(9) . ?
C13_1 C1_2 1.423(8) 2_756 ?
C13_1 C14_1 1.529(7) . ?
C14_1 C15_1 1.3900 . ?
C14_1 C19_1 1.3900 . ?
C15_1 C16_1 1.3900 . ?
C16_1 C17_1 1.3900 . ?
C17_1 C18_1 1.3900 . ?
C18_1 C19_1 1.3900 . ?
C22_1 C23_1 1.3900 . ?
C22_1 C27_1 1.3900 . ?
C23_1 C24_1 1.3900 . ?
C24_1 C25_1 1.3900 . ?
C25_1 C26_1 1.3900 . ?
C25_1 C29_1 1.554(8) . ?
C26_1 C27_1 1.3900 . ?
N1_2 C1_2 1.366(7) . ?
N1_2 C4_2 1.369(6) . ?
C1_2 C2_2 1.421(7) . ?
C2_2 C3_2 1.397(8) . ?
C3_2 C4_2 1.408(8) . ?
N1_3 C4_3 1.337(7) . ?
N1_3 C1_3 1.348(7) . ?
C1_3 C2_3 1.441(7) . ?
C2_3 C3_3 1.382(8) . ?
C3_3 C4_3 1.436(7) . ?
N1_4 C1_4 1.287(12) . ?
N1_4 C5_4 1.322(11) . ?
C1_4 C2_4 1.261(13) . ?
C2_4 C3_4 1.283(13) . ?
C3_4 C4_4 1.258(13) . ?
C3_4 C6_4 1.617(18) . ?
C4_4 C5_4 1.275(12) . ?
C6_4 C7_4 1.28(3) . ?
C7_4 C8_4 1.586(17) . ?
C8_4 C9_4 1.3900 . ?
C8_4 C13_4 1.3900 . ?
C9_4 C10_4 1.3900 . ?
C10_4 C11_4 1.3900 . ?
C11_4 C12_4 1.3900 . ?
C11_4 C14_4 1.597(17) . ?
C12_4 C13_4 1.3900 . ?
C14_4 C15_4 1.28(3) . ?
C15_4 C18_4 1.62(2) . ?
C18_4 C19_4 1.262(17) . ?
C18_4 C17_4 1.267(16) . ?
C17_4 C16_4 1.265(16) . ?
C16_4 N2_4 1.304(17) . ?
C20_4 C19_4 1.266(16) . ?
C20_4 N2_4 1.318(17) . ?

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
N1_2 Zn1_1 N1_2 180.0(2) 2_756 . ?
N1_2 Zn1_1 N1_3 90.37(18) 2_756 2_756 ?
N1_2 Zn1_1 N1_3 89.63(18) . 2_756 ?
N1_2 Zn1_1 N1_3 89.63(18) 2_756 . ?
N1_2 Zn1_1 N1_3 90.37(18) . . ?
N1_3 Zn1_1 N1_3 180.0 2_756 . ?
O1_1 Zn2_1 O2_1 88.3(2) . . ?
O1_1 Zn2_1 O3_1 162.9(3) . . ?
O2_1 Zn2_1 O3_1 88.9(2) . . ?
O1_1 Zn2_1 O4_1 90.3(2) . . ?
O2_1 Zn2_1 O4_1 162.7(3) . . ?
O3_1 Zn2_1 O4_1 87.4(2) . . ?
O1_1 Zn2_1 O1_5 101.3(3) . . ?
O2_1 Zn2_1 O1_5 98.8(3) . . ?
O3_1 Zn2_1 O1_5 95.8(2) . . ?
O4_1 Zn2_1 O1_5 98.3(2) . . ?
O1_1 Zn2_1 N1_4 101.3(3) . . ?
O2_1 Zn2_1 N1_4 98.8(3) . . ?
O3_1 Zn2_1 N1_4 95.8(2) . . ?
O4_1 Zn2_1 N1_4 98.3(2) . . ?
O1_1 Zn2_1 Zn2_1 85.3(2) . 2_666 ?
O2_1 Zn2_1 Zn2_1 79.1(2) . 2_666 ?
O3_1 Zn2_1 Zn2_1 77.62(17) . 2_666 ?
O4_1 Zn2_1 Zn2_1 83.65(18) . 2_666 ?
N1_4 Zn2_1 Zn2_1 173.10(17) . 2_666 ?
C1_1 O1_1 Zn2_1 120.7(8) . . ?
C29_1 O2_1 Zn2_1 129.7(7) . . ?
C1_1 O3_1 Zn2_1 127.3(6) 2_666 . ?
C29_1 O4_1 Zn2_1 119.0(5) 2_666 . ?
O1_1 C1_1 O3_1 128.9(9) . 2_666 ?
O1_1 C1_1 C17_1 118.3(19) . 2_656 ?
O3_1 C1_1 C17_1 112.4(19) 2_666 2_656 ?
C1_3 C7_1 C4_2 124.6(6) . . ?
C1_3 C7_1 C22_1 118.7(5) . . ?
C4_2 C7_1 C22_1 115.9(5) . . ?
C4_3 C13_1 C1_2 126.0(6) . 2_756 ?
C4_3 C13_1 C14_1 119.1(5) . . ?
C1_2 C13_1 C14_1 114.8(5) 2_756 . ?
C15_1 C14_1 C19_1 120.0 . . ?
C15_1 C14_1 C13_1 118.9(6) . . ?
C19_1 C14_1 C13_1 121.1(6) . . ?
C14_1 C15_1 C16_1 120.0 . . ?
C15_1 C16_1 C17_1 120.0 . . ?
C18_1 C17_1 C16_1 120.0 . . ?
C18_1 C17_1 C1_1 120.4(6) . 2_656 ?
C16_1 C17_1 C1_1 119.5(6) . 2_656 ?
C17_1 C18_1 C19_1 120.0 . . ?
C18_1 C19_1 C14_1 120.0 . . ?
C23_1 C22_1 C27_1 120.0 . . ?
C23_1 C22_1 C7_1 118.4(6) . . ?
C27_1 C22_1 C7_1 121.5(6) . . ?
C24_1 C23_1 C22_1 120.0 . . ?
C23_1 C24_1 C25_1 120.0 . . ?
C26_1 C25_1 C24_1 120.0 . . ?
C26_1 C25_1 C29_1 118.0(6) . . ?
C24_1 C25_1 C29_1 122.0(6) . . ?
C25_1 C26_1 C27_1 120.0 . . ?
C26_1 C27_1 C22_1 120.0 . . ?
O2_1 C29_1 O4_1 128.4(8) . 2_666 ?
O2_1 C29_1 C25_1 119.9(10) . . ?
O4_1 C29_1 C25_1 111.4(9) 2_666 . ?
C1_2 N1_2 C4_2 104.8(4) . . ?
C1_2 N1_2 Zn1_1 127.8(3) . . ?
C4_2 N1_2 Zn1_1 127.3(4) . . ?
N1_2 C1_2 C2_2 112.0(5) . . ?
N1_2 C1_2 C13_1 123.3(5) . 2_756 ?
C2_2 C1_2 C13_1 124.5(6) . 2_756 ?
C3_2 C2_2 C1_2 104.9(5) . . ?
C2_2 C3_2 C4_2 106.7(5) . . ?
N1_2 C4_2 C3_2 111.4(5) . . ?
N1_2 C4_2 C7_1 124.3(5) . . ?
C3_2 C4_2 C7_1 123.9(5) . . ?
C4_3 N1_3 C1_3 107.8(5) . . ?
C4_3 N1_3 Zn1_1 126.7(4) . . ?
C1_3 N1_3 Zn1_1 125.5(4) . . ?
N1_3 C1_3 C7_1 126.9(5) . . ?
N1_3 C1_3 C2_3 110.5(5) . . ?
C7_1 C1_3 C2_3 122.0(5) . . ?
C3_3 C2_3 C1_3 104.9(5) . . ?
C2_3 C3_3 C4_3 106.9(5) . . ?
N1_3 C4_3 C13_1 126.3(5) . . ?
N1_3 C4_3 C3_3 109.9(5) . . ?
C13_1 C4_3 C3_3 123.8(6) . . ?
C1_4 N1_4 C5_4 103.4(11) . . ?
C1_4 N1_4 Zn2_1 133.9(8) . . ?
C5_4 N1_4 Zn2_1 121.0(8) . . ?
C2_4 C1_4 N1_4 136.3(14) . . ?
C1_4 C2_4 C3_4 114.1(14) . . ?
C4_4 C3_4 C2_4 113.8(14) . . ?
C4_4 C3_4 C6_4 123.3(16) . . ?
C2_4 C3_4 C6_4 117.7(16) . . ?
C3_4 C4_4 C5_4 124.3(14) . . ?
C4_4 C5_4 N1_4 123.9(13) . . ?
C7_4 C6_4 C3_4 115(2) . . ?
C6_4 C7_4 C8_4 124(2) . . ?
C9_4 C8_4 C13_4 120.0 . . ?
C9_4 C8_4 C7_4 116.8(17) . . ?
C13_4 C8_4 C7_4 123.2(17) . . ?
C8_4 C9_4 C10_4 120.0 . . ?
C11_4 C10_4 C9_4 120.0 . . ?
C10_4 C11_4 C12_4 120.0 . . ?
C10_4 C11_4 C14_4 118.7(17) . . ?
C12_4 C11_4 C14_4 119.3(17) . . ?
C11_4 C12_4 C13_4 120.0 . . ?
C12_4 C13_4 C8_4 120.0 . . ?
C15_4 C14_4 C11_4 116(2) . . ?
C14_4 C15_4 C18_4 115(3) . . ?
C19_4 C18_4 C17_4 112(2) . . ?
C19_4 C18_4 C15_4 111(3) . . ?
C17_4 C18_4 C15_4 105(3) . . ?
C16_4 C17_4 C18_4 114(2) . . ?
C17_4 C16_4 N2_4 129(2) . . ?
C19_4 C20_4 N2_4 124(2) . . ?
C18_4 C19_4 C20_4 109(2) . . ?
C16_4 N2_4 C20_4 105(2) . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.013 -0.004 0.001 5003 618
'Either 24 ethanol molecules, 15 DMF molecules or a mixture of both'

####################################################################### 
# 
# 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_cu_zn_mof_1_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2378083'
loop_
_audit_author_name
_audit_author_address
'Ashley Schmidt'
;Bruker
United States of America
;
_audit_update_record             
;
2024-08-16 deposited with the CCDC.	2024-10-04 downloaded from the CCDC.
;
_platon_squeeze_void_probe_radius 1.20
_audit_creation_method           
;FinalCif 2024.1-RC70 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C24 H14 N2 O5 Zn1.50'
_chemical_formula_moiety         'C24 H14 N2 O5 Zn1.50 [+ solvent]'
_chemical_formula_weight         508.43
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_vrf_PLAT020_cu_zn_mof_1_0m_sq   
;PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.219 Report
RESPONSE: This is due to the weakly diffracting/low quality crystal.
;
_vrf_PLAT097_cu_zn_mof_1_0m_sq   
;PROBLEM: Large Reported Max.  (Positive) Residual Density       3.62 eA-3  
RESPONSE: This residual density is located between two Zn atoms where there is 
no support or indication for disorder. There is no chemically reasonable option 
that would bond at this distance and that would coordinate to a Ni. Therefore 
this is an artifact from insufficient data quality.
;
_vrf_PLAT242_cu_zn_mof_1_0m_sq   
;PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Zn2 Check 
RESPONSE: The center more rigid part of the moecule, especially the heavy atom, 
is better defined than the linkers which have more freedom to move.
;
_vrf_PLAT420_cu_zn_mof_1_0m_sq   
;PROBLEM: D-H Bond Without Acceptor  O5       --H5A      .     Please Check 
RESPONSE: The central Zn atom is bonded to a water molecule, however potential 
solvent acceptor atoms were squeezed.
;
_vrf_PLAT934_cu_zn_mof_1_0m_sq   
;PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..         14 Check 
RESPONSE: A close inspection of the diffraction pattern indicated several 
smaller additional domains that could not be adequately treated and these 
additional domains cause overlap. We did not choose to omit them because the 
omission does not improve the model.
;
_vrf_PLAT971_cu_zn_mof_1_0m_sq   
;PROBLEM: Check Calcd Resid. Dens.  1.46Ang From Zn2             3.70 eA-3  
RESPONSE: This residual density is located between two Zn atoms where there is 
no support or indication for disorder. There is no chemically reasonable option 
that would bond at this distance and that would coordinate to a Ni. Therefore 
this is an artifact from insufficient data quality.
;
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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, -y, -z'

_cell_length_a                   16.5257(9)
_cell_length_b                   16.8102(10)
_cell_length_c                   22.3845(18)
_cell_angle_alpha                102.024(5)
_cell_angle_beta                 91.839(5)
_cell_angle_gamma                89.923(4)
_cell_volume                     6078.8(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    353
_cell_measurement_theta_min      4.7121
_cell_measurement_theta_max      37.1796
_cell_measurement_wavelength     1.54184
_exptl_crystal_description       block
_exptl_crystal_colour            'translucent blue'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.278
_exptl_crystal_F_000             514
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.037
_exptl_absorpt_coefficient_mu    0.443
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_process_details   
;Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for single-crystal
 structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   ?
_exptl_bruker_absorpt_correction_T_ratio 0.7132
_shelx_estimated_absorpt_T_min   0.956
_shelx_estimated_absorpt_T_max   0.984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_probe          ?
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_target            Cu
_diffrn_source_voltage           50.0
_diffrn_source_current           1.099
_diffrn_detector                 ?
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean 7.391
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'Φ and ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_measurement_details      
;<Phi   scan: start=   0.0; len= 360.0; end= 360.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  53.829 deg omega=  11.590 deg chi=  24.000 deg] 
		measure for 5.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Phi   scan: start= 360.0; len=   0.5; end= 360.5 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  46.329 deg omega=  90.699 deg chi= -44.500 deg] 
		measure for 4.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start= 355.8; len= 118.0; end= 473.8 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  53.829 deg phi= 160.000 deg chi=  65.500 deg] 
		measure for 5.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start= 355.8; len= 118.0; end= 473.8 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  53.829 deg phi= 360.000 deg chi=  65.500 deg] 
		measure for 5.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start= 236.0; len= 107.5; end= 343.5 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  -9.070 deg phi=   0.000 deg chi=  44.500 deg] 
		measure for 1.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start= 305.4; len=  94.0; end= 399.4 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta= -24.070 deg phi= 153.000 deg chi= -65.500 deg] 
		measure for 1.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start= 227.9; len= 101.0; end= 328.9 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta= -16.569 deg phi= 180.000 deg chi=  44.500 deg] 
		measure for 1.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start= 305.4; len=  94.0; end= 399.4 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta= -24.070 deg phi=   0.000 deg chi= -65.500 deg] 
		measure for 1.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start= 227.9; len= 101.0; end= 328.9 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta= -16.569 deg phi=  90.000 deg chi=  44.500 deg] 
		measure for 1.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Phi   scan: start= 360.0; len=   0.5; end= 360.5 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  53.829 deg omega= 107.852 deg chi= -24.000 deg] 
		measure for 5.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start= 355.8; len= 118.0; end= 473.8 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  53.829 deg phi= 280.000 deg chi=  65.500 deg] 
		measure for 5.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start= 227.9; len= 101.0; end= 328.9 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta= -16.569 deg phi= 270.000 deg chi=  44.500 deg] 
		measure for 1.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start= 355.8; len= 118.0; end= 473.8 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  53.829 deg phi=  80.000 deg chi=  65.500 deg] 
		measure for 5.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start= 355.8; len= 118.0; end= 473.8 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  53.829 deg phi= 200.000 deg chi=  65.500 deg] 
		measure for 5.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start=  75.7; len=  97.5; end= 173.2 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  38.829 deg phi=  90.000 deg chi= -44.500 deg] 
		measure for 3.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Phi   scan: start= 360.0; len=   0.5; end= 360.5 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  38.829 deg omega=  75.699 deg chi= -44.500 deg] 
		measure for 3.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start= 355.8; len= 118.0; end= 473.8 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  53.829 deg phi= 240.000 deg chi=  65.500 deg] 
		measure for 5.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start=  75.7; len=  97.5; end= 173.2 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  38.829 deg phi= 180.000 deg chi= -44.500 deg] 
		measure for 3.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start=  75.7; len=  97.5; end= 173.2 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  38.829 deg phi= 270.000 deg chi= -44.500 deg] 
		measure for 3.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start= 355.8; len= 118.0; end= 473.8 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  53.829 deg phi= 320.000 deg chi=  65.500 deg] 
		measure for 5.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start= 355.8; len= 118.0; end= 473.8 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  53.829 deg phi= 120.000 deg chi=  65.500 deg] 
		measure for 5.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start= 355.8; len= 118.0; end= 473.8 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  53.829 deg phi=  40.000 deg chi=  65.500 deg] 
		measure for 5.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start=  75.7; len=  97.5; end= 173.2 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  38.829 deg phi= 360.000 deg chi= -44.500 deg] 
		measure for 3.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start= 227.9; len= 101.0; end= 328.9 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta= -16.569 deg phi=   0.000 deg chi=  44.500 deg] 
		measure for 1.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start= 236.0; len= 107.5; end= 343.5 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  -9.070 deg phi= 180.000 deg chi=  44.500 deg] 
		measure for 1.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start=  90.7; len=  82.5; end= 173.2 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  46.329 deg phi= 180.000 deg chi= -44.500 deg] 
		measure for 4.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start=  90.7; len=  82.5; end= 173.2 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  46.329 deg phi= 270.000 deg chi= -44.500 deg] 
		measure for 4.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start=  90.7; len=  82.5; end= 173.2 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  46.329 deg phi= 360.000 deg chi= -44.500 deg] 
		measure for 4.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start= 236.0; len= 107.5; end= 343.5 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  -9.070 deg phi=  90.000 deg chi=  44.500 deg] 
		measure for 1.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Phi   scan: start= 360.0; len=   0.5; end= 360.5 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  53.829 deg omega= 105.699 deg chi= -44.500 deg] 
		measure for 5.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Omega scan: start= 305.4; len=  94.0; end= 399.4 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta= -24.070 deg phi=  51.001 deg chi= -65.500 deg] 
		measure for 1.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Phi   scan: start=   0.0; len= 360.0; end= 360.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta= -24.070 deg omega= 314.007 deg chi=  44.500 deg] 
		measure for 1.0 seconds; frame angle 0.50 degrees, wavelength=1.54184>
<Phi   scan: start= 360.0; len= 180.0; end= 540.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  32.500 deg omega=   0.000 deg chi=  54.740 deg] 
		measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=1.54184>
;
_diffrn_measurement_bruker_total_exposure_time 33697.0
_diffrn_reflns_number            180254
_diffrn_reflns_av_unetI/netI     0.1117
_diffrn_reflns_av_R_equivalents  0.2187
_diffrn_reflns_theta_min         2.019
_diffrn_reflns_theta_max         68.247
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_reduction_process narrow-frame
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_bruker_av_norm_I  5494.183
_diffrn_reflns_bruker_number_gt  64614
_reflns_number_total             19395
_reflns_number_gt                11918
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker Instrument Service v8.5.3.2 RC'
_computing_cell_refinement       'APEX5 v2023.9-RC115 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1660)'
_computing_publication_material  ?
_computing_bruker_data_scaling   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         22241
_refine_ls_number_parameters     301
_refine_ls_number_restraints     468
_refine_ls_R_factor_all          0.1762
_refine_ls_R_factor_gt           0.1259
_refine_ls_wR_factor_ref         0.3275
_refine_ls_wR_factor_gt          0.3050
_refine_ls_goodness_of_fit_ref   1.594
_refine_ls_restrained_S_all      1.596
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         3.618
_refine_diff_density_min         -1.127
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
O O 0.0492 0.0322 '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'

_geom_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.
;
_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_
_bruker_diffrn_runs_axis
_bruker_diffrn_runs_distance
_bruker_diffrn_runs_theta
_bruker_diffrn_runs_omega
_bruker_diffrn_runs_phi
_bruker_diffrn_runs_chi
_bruker_diffrn_runs_width
_bruker_diffrn_runs_images
_bruker_diffrn_runs_time
_bruker_diffrn_runs_wavelength
_bruker_diffrn_runs_voltage
_bruker_diffrn_runs_current
_bruker_diffrn_runs_temperature
Phi 40.0 53.829 11.59 0.0 24.0 0.5 720 5.0 1.54184 50.0 1.1 200.14999999999998
Phi 40.0 46.329 90.69908315202828 0.0 -44.5 0.5 720 4.0 1.54184 50.0 1.1
200.14999999999998
Omega 40.0 53.829 -4.193 160.0 65.5 0.5 236 5.0 1.54184 50.0 1.1
200.14999999999998
Omega 40.0 53.829 -4.193 0.0 65.5 0.5 236 5.0 1.54184 50.0 1.1
200.14999999999998
Omega 40.0 -9.0695 -123.993 0.0 44.5 0.5 215 1.0 1.54184 50.0 1.1
200.14999999999998
Omega 40.0 -24.0695 -54.568 153.0 -65.5 0.5 188 1.0 1.54184 50.0 1.1
200.14999999999998
Omega 40.0 -16.5695 -132.088 180.0 44.5 0.5 202 1.0 1.54184 50.0 1.1
200.14999999999998
Omega 40.0 -24.0695 -54.568 0.0 -65.5 0.5 188 1.0 1.54184 50.0 1.1
200.14999999999998
Omega 40.0 -16.5695 -132.088 90.0 44.5 0.5 202 1.0 1.54184 50.0 1.1
200.14999999999998
Phi 40.0 53.829 107.852 0.0 -24.0 0.5 720 5.0 1.54184 50.0 1.1
200.14999999999998
Omega 40.0 53.829 -4.193 -80.0 65.5 0.5 236 5.0 1.54184 50.0 1.1
200.14999999999998
Omega 40.0 -16.5695 -132.088 270.0 44.5 0.5 202 1.0 1.54184 50.0 1.1
200.14999999999998
Omega 40.0 53.829 -4.193 80.0 65.5 0.5 236 5.0 1.54184 50.0 1.1
200.14999999999998
Omega 40.0 53.829 -4.193 -160.0 65.5 0.5 236 5.0 1.54184 50.0 1.1
200.14999999999998
Omega 40.0 38.829 75.731 90.0 -44.5 0.5 195 3.0 1.54184 50.0 1.1
200.14999999999998
Phi 40.0 38.829 75.69908315202828 0.0 -44.5 0.5 720 3.0 1.54184 50.0 1.1
200.14999999999998
Omega 40.0 53.829 -4.193 -119.99999999999999 65.5 0.5 236 5.0 1.54184 50.0 1.1
200.14999999999998
Omega 40.0 38.829 75.731 180.0 -44.5 0.5 195 3.0 1.54184 50.0 1.1
200.14999999999998
Omega 40.0 38.829 75.731 270.0 -44.5 0.5 195 3.0 1.54184 50.0 1.1
200.14999999999998
Omega 40.0 53.829 -4.193 -40.0 65.5 0.5 236 5.0 1.54184 50.0 1.1
200.14999999999998
Omega 40.0 53.829 -4.193 119.99999999999999 65.5 0.5 236 5.0 1.54184 50.0 1.1
200.14999999999998
Omega 40.0 53.829 -4.193 40.0 65.5 0.5 236 5.0 1.54184 50.0 1.1
200.14999999999998
Omega 40.0 38.829 75.731 0.0 -44.5 0.5 195 3.0 1.54184 50.0 1.1
200.14999999999998
Omega 40.0 -16.5695 -132.088 0.0 44.5 0.5 202 1.0 1.54184 50.0 1.1
200.14999999999998
Omega 40.0 -9.0695 -123.993 180.0 44.5 0.5 215 1.0 1.54184 50.0 1.1
200.14999999999998
Omega 40.0 46.329 90.731 180.0 -44.5 0.5 165 4.0 1.54184 50.0 1.1
200.14999999999998
Omega 40.0 46.329 90.731 270.0 -44.5 0.5 165 4.0 1.54184 50.0 1.1
200.14999999999998
Omega 40.0 46.329 90.731 0.0 -44.5 0.5 165 4.0 1.54184 50.0 1.1
200.14999999999998
Omega 40.0 -9.0695 -123.993 90.0 44.5 0.5 215 1.0 1.54184 50.0 1.1
200.14999999999998
Phi 40.0 53.829 105.69918315202828 0.0 -44.5 0.5 720 5.0 1.54184 50.0 1.1
200.14999999999998
Omega 40.0 -24.0695 -54.568 51.0 -65.5 0.5 188 1.0 1.54184 50.0 1.1
200.14999999999998
Phi 40.0 -24.0695 -45.993 0.0 44.5 0.5 720 1.0 1.54184 50.0 1.1
200.14999999999998

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 0.500000 0.500000 1.000000 0.0700(4) Uani 1 2 d S . P . .
Zn2 Zn -0.00618(3) 0.98128(4) 0.93325(4) 0.0516(2) Uani 1 1 d . U . . .
O1 O 0.0866(2) 0.9258(3) 1.0383(3) 0.0919(15) Uani 1 1 d . U . . .
O2 O 0.0783(3) 0.8978(3) 0.9360(3) 0.0975(16) Uani 1 1 d . U . . .
O3 O 0.0791(2) 0.0674(3) 0.9382(2) 0.0720(12) Uani 1 1 d . U . . .
O4 O 0.0876(3) 0.0981(3) 1.0416(2) 0.0776(13) Uani 1 1 d . U . . .
O5 O -0.0470(6) 0.9657(7) 0.8408(5) 0.234(5) Uani 1 1 d D . . . .
H5A H -0.0952(14) 0.9337(18) 0.830(3) 0.352 Uiso 1 1 d D U . . .
H5B H -0.051(4) 1.0077(15) 0.8178(15) 0.352 Uiso 1 1 d D U . . .
N2 N 0.3767(2) 0.4977(2) 0.9902(3) 0.0600(13) Uani 1 1 d . U . . .
C1 C 0.3527(3) 0.6433(3) 0.9890(3) 0.0655(17) Uani 1 1 d . U . . .
C2 C 0.3286(3) 0.5616(3) 0.9856(4) 0.0689(17) Uani 1 1 d . U . . .
C3 C 0.2444(3) 0.5337(4) 0.9758(4) 0.097(3) Uani 1 1 d . U . . .
H3 H 0.198531 0.565692 0.970156 0.116 Uiso 1 1 calc R U . . .
C4 C 0.2448(3) 0.4547(4) 0.9764(5) 0.103(3) Uani 1 1 d . U . . .
H4 H 0.198758 0.419877 0.971975 0.123 Uiso 1 1 calc R U . . .
C5 C 0.3269(3) 0.4316(3) 0.9850(3) 0.0656(17) Uani 1 1 d . U . . .
C6 C 0.3523(3) 0.3534(3) 0.9910(3) 0.0593(15) Uani 1 1 d . U . . .
N1 N 0.4997(2) 0.3789(2) 0.9988(2) 0.0494(11) Uani 1 1 d . U . . .
C7 C 0.4345(3) 0.3289(3) 0.9959(3) 0.0535(14) Uani 1 1 d . U . . .
C8 C 0.4575(3) 0.2473(3) 0.9994(3) 0.0675(17) Uani 1 1 d . U . . .
H8 H 0.422363 0.202169 0.997793 0.081 Uiso 1 1 calc R U . . .
C9 C 0.5400(3) 0.2479(3) 1.0055(3) 0.0709(18) Uani 1 1 d . U . . .
H9 H 0.573970 0.203443 1.009339 0.085 Uiso 1 1 calc R U . . .
C10 C 0.5651(3) 0.3307(3) 1.0050(3) 0.0567(15) Uani 1 1 d . U . . .
C11 C 0.2888(3) 0.2892(3) 0.9895(3) 0.0551(13) Uani 1 1 d . U . . .
C12 C 0.2468(5) 0.2546(5) 0.9362(4) 0.099(2) Uani 1 1 d . U . . .
H12 H 0.255716 0.272640 0.899436 0.119 Uiso 1 1 calc R U . . .
C13 C 0.1900(5) 0.1916(5) 0.9371(4) 0.100(3) Uani 1 1 d . U . . .
H13 H 0.165336 0.163734 0.899707 0.120 Uiso 1 1 calc R U . . .
C14 C 0.1700(3) 0.1700(4) 0.9893(3) 0.0576(13) Uani 1 1 d . U . . .
C15 C 0.2022(5) 0.2131(6) 1.0391(4) 0.113(3) Uani 1 1 d . U . . .
H15 H 0.182570 0.204968 1.076786 0.135 Uiso 1 1 calc R U . . .
C16 C 0.2635(5) 0.2702(6) 1.0414(4) 0.120(3) Uani 1 1 d . U . . .
H16 H 0.287632 0.295945 1.079613 0.144 Uiso 1 1 calc R U . . .
C17 C 0.1047(3) 0.1028(3) 0.9893(3) 0.0532(12) Uani 1 1 d . U . . .
C18 C 0.2892(3) 0.7069(3) 0.9880(4) 0.0698(16) Uani 1 1 d . U . . .
C19 C 0.2682(5) 0.7552(6) 1.0399(5) 0.117(3) Uani 1 1 d . U . . .
H19 H 0.293544 0.748126 1.077096 0.140 Uiso 1 1 calc R U . . .
C20 C 0.2085(5) 0.8178(6) 1.0417(5) 0.115(3) Uani 1 1 d . U . . .
H20 H 0.195718 0.852904 1.079249 0.138 Uiso 1 1 calc R U . . .
C21 C 0.1711(3) 0.8253(4) 0.9887(4) 0.0789(17) Uani 1 1 d . U . . .
C22 C 0.1926(4) 0.7768(5) 0.9340(4) 0.102(2) Uani 1 1 d . U . . .
H22 H 0.167173 0.782281 0.896466 0.123 Uiso 1 1 calc R U . . .
C23 C 0.2546(5) 0.7180(5) 0.9358(5) 0.114(3) Uani 1 1 d . U . . .
H23 H 0.271714 0.685545 0.898446 0.136 Uiso 1 1 calc R U . . .
C24 C 0.1055(3) 0.8879(4) 0.9857(5) 0.0834(17) Uani 1 1 d . U . . .


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 N1 2.031(4) 2_667 ?
Zn1 N1 2.031(4) . ?
Zn1 N2 2.042(4) 2_667 ?
Zn1 N2 2.042(4) . ?
Zn2 O2 1.987(4) . ?
Zn2 O3 2.005(4) 1_565 ?
Zn2 O1 2.060(4) 2_577 ?
Zn2 O4 2.068(4) 2_567 ?
Zn2 O5 2.118(10) . ?
Zn2 Zn2 2.9235(17) 2_577 ?
O1 C24 1.265(10) . ?
O2 C24 1.230(10) . ?
O3 C17 1.238(7) . ?
O4 C17 1.230(7) . ?
N2 C2 1.354(7) . ?
N2 C5 1.367(6) . ?
C1 C2 1.417(7) . ?
C1 C10 1.421(6) 2_667 ?
C1 C18 1.500(7) . ?
C2 C3 1.463(7) . ?
C3 C4 1.331(9) . ?
C4 C5 1.428(7) . ?
C5 C6 1.411(7) . ?
C6 C7 1.426(6) . ?
C6 C11 1.502(7) . ?
N1 C7 1.359(6) . ?
N1 C10 1.369(6) . ?
C7 C8 1.439(7) . ?
C8 C9 1.366(7) . ?
C9 C10 1.456(7) . ?
C11 C16 1.344(10) . ?
C11 C12 1.380(10) . ?
C12 C13 1.420(9) . ?
C13 C14 1.344(10) . ?
C14 C15 1.293(9) . ?
C14 C17 1.564(8) . ?
C15 C16 1.390(9) . ?
C18 C19 1.327(11) . ?
C18 C23 1.331(12) . ?
C19 C20 1.437(9) . ?
C20 C21 1.350(12) . ?
C21 C22 1.379(11) . ?
C21 C24 1.518(9) . ?
C22 C23 1.427(9) . ?

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
N1 Zn1 N1 180.0 2_667 . ?
N1 Zn1 N2 89.94(15) 2_667 2_667 ?
N1 Zn1 N2 90.06(15) . 2_667 ?
N1 Zn1 N2 90.07(15) 2_667 . ?
N1 Zn1 N2 89.94(15) . . ?
N2 Zn1 N2 180.0(2) 2_667 . ?
O2 Zn2 O3 90.7(2) . 1_565 ?
O2 Zn2 O1 160.6(3) . 2_577 ?
O3 Zn2 O1 87.15(19) 1_565 2_577 ?
O2 Zn2 O4 87.4(2) . 2_567 ?
O3 Zn2 O4 161.42(18) 1_565 2_567 ?
O1 Zn2 O4 88.5(2) 2_577 2_567 ?
O2 Zn2 O5 106.7(4) . . ?
O3 Zn2 O5 101.3(3) 1_565 . ?
O1 Zn2 O5 92.6(4) 2_577 . ?
O4 Zn2 O5 96.9(3) 2_567 . ?
O2 Zn2 Zn2 86.8(2) . 2_577 ?
O3 Zn2 Zn2 85.33(13) 1_565 2_577 ?
O1 Zn2 Zn2 73.78(18) 2_577 2_577 ?
O4 Zn2 Zn2 76.11(13) 2_567 2_577 ?
O5 Zn2 Zn2 164.7(3) . 2_577 ?
C24 O1 Zn2 132.2(5) . 2_577 ?
C24 O2 Zn2 119.6(5) . . ?
C17 O3 Zn2 118.2(4) . 1_545 ?
C17 O4 Zn2 127.1(4) . 2_567 ?
C2 N2 C5 106.6(4) . . ?
C2 N2 Zn1 126.2(3) . . ?
C5 N2 Zn1 127.1(3) . . ?
C2 C1 C10 123.2(5) . 2_667 ?
C2 C1 C18 119.3(4) . . ?
C10 C1 C18 117.5(5) 2_667 . ?
N2 C2 C1 127.4(4) . . ?
N2 C2 C3 109.2(5) . . ?
C1 C2 C3 123.4(5) . . ?
C4 C3 C2 106.6(5) . . ?
C3 C4 C5 107.6(5) . . ?
N2 C5 C6 124.9(4) . . ?
N2 C5 C4 110.0(5) . . ?
C6 C5 C4 125.0(5) . . ?
C5 C6 C7 125.2(4) . . ?
C5 C6 C11 118.2(4) . . ?
C7 C6 C11 116.5(4) . . ?
C7 N1 C10 104.7(4) . . ?
C7 N1 Zn1 127.7(3) . . ?
C10 N1 Zn1 127.4(3) . . ?
N1 C7 C6 124.7(4) . . ?
N1 C7 C8 112.1(4) . . ?
C6 C7 C8 123.1(4) . . ?
C9 C8 C7 106.2(4) . . ?
C8 C9 C10 105.7(5) . . ?
N1 C10 C1 125.6(4) . 2_667 ?
N1 C10 C9 111.3(4) . . ?
C1 C10 C9 123.2(5) 2_667 . ?
C16 C11 C12 116.9(5) . . ?
C16 C11 C6 121.1(6) . . ?
C12 C11 C6 121.5(6) . . ?
C11 C12 C13 118.9(7) . . ?
C14 C13 C12 122.1(7) . . ?
C15 C14 C13 116.0(6) . . ?
C15 C14 C17 122.7(6) . . ?
C13 C14 C17 121.0(6) . . ?
C14 C15 C16 124.8(7) . . ?
C11 C16 C15 120.1(7) . . ?
O4 C17 O3 133.1(6) . . ?
O4 C17 C14 111.7(5) . . ?
O3 C17 C14 115.2(5) . . ?
C19 C18 C23 118.6(6) . . ?
C19 C18 C1 119.8(7) . . ?
C23 C18 C1 121.6(7) . . ?
C18 C19 C20 122.3(9) . . ?
C21 C20 C19 118.2(9) . . ?
C20 C21 C22 120.6(7) . . ?
C20 C21 C24 122.5(8) . . ?
C22 C21 C24 116.8(8) . . ?
C21 C22 C23 117.7(8) . . ?
C18 C23 C22 122.4(8) . . ?
O2 C24 O1 127.6(7) . . ?
O2 C24 C21 120.3(8) . . ?
O1 C24 C21 112.0(8) . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.017 0.014 0.370 5292 1294
'Either 49 ethanol molecules, 31 DMF molecules or a mixture of both'

