# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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_CuDO4N_a_mask
_database_code_depnum_ccdc_archive 'CCDC 2468463'
loop_
_audit_author_name
_audit_author_address
'Nora Veronika May'
;Centre for Structural Sciences, HUN REN Research Centre for Natural Sciences, Hungary
Hungary
;
_audit_update_record             
;
2025-11-20 deposited with the CCDC.	2026-05-11 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif 2025.6-RC17 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;

loop_
_publ_author_phone
'+36-1-3826 523'
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            CuDO4N
_chemical_formula_sum            'C16 H42 Cl4 Cu N8'
_chemical_formula_moiety         'C16 H42 Cl4 Cu N8 [+ solvent]'
_chemical_formula_weight         551.91
_chemical_melting_point          ?
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
_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'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   29.8294(11)
_cell_length_b                   16.6394(7)
_cell_length_c                   6.7840(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3367.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9948
_cell_measurement_theta_min      2.4481
_cell_measurement_theta_max      28.1812
_cell_measurement_wavelength     0.71073
_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_recrystallization_method 'Water, Ethanol'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.118
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.067
_exptl_absorpt_coefficient_mu    0.981
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.8462
_exptl_absorpt_correction_T_max  0.937
_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 0.903
_shelx_estimated_absorpt_T_min   0.893
_shelx_estimated_absorpt_T_max   0.937
_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'
_bruker_diffrn_measurement_temperature_device 'Oxford Cryostream 1000'
_diffrn_radiation_probe          ?
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_source_target            Mo
_diffrn_source_voltage           50
_diffrn_source_current           1.6
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.391
_diffrn_measurement_device       KAPPAdiffractometer
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support ?
_diffrn_measurement_details      
;<Phi   scan: start= 360.0; len= 180.0; end= 540.0 at [Counterclockwise Eulerian 
angles: dx= 60.00 mm theta=   0.000 deg omega= 360.000 deg chi=  54.740 deg] 
measure for 1.0 seconds; frame angle 1.00 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= 360.000 deg chi=  54.740 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Phi   scan: start= 180.0; len= 180.0; end= 360.0 at [Counterclockwise Eulerian 
angles: dx= 60.00 mm theta=   0.000 deg omega= 360.000 deg chi=  54.740 deg] 
measure for 2.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Omega scan: start=   4.3; len= 128.0; end= 132.3 at [Counterclockwise Eulerian 
angles: dx= 60.00 mm theta=   9.197 deg phi= 360.000 deg chi= -44.500 deg] 
measure for 15.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Omega scan: start=   4.3; len= 128.0; end= 132.3 at [Counterclockwise Eulerian 
angles: dx= 60.00 mm theta=   9.197 deg phi= 153.000 deg chi= -44.500 deg] 
measure for 15.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Phi   scan: start=  20.0; len= 184.0; end= 204.0 at [Counterclockwise Eulerian 
angles: dx= 60.00 mm theta=   9.197 deg omega= 353.524 deg chi= -24.000 deg] 
measure for 15.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Omega scan: start=   4.3; len= 128.0; end= 132.3 at [Counterclockwise Eulerian 
angles: dx= 60.00 mm theta=   9.197 deg phi=  51.000 deg chi= -44.500 deg] 
measure for 15.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Omega scan: start=   4.3; len= 128.0; end= 132.3 at [Counterclockwise Eulerian 
angles: dx= 60.00 mm theta=   9.197 deg phi= 102.000 deg chi= -44.500 deg] 
measure for 15.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
;
_diffrn_measurement_bruker_total_exposure_time 11160.0
_diffrn_reflns_number            59943
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_theta_min         2.448
_diffrn_reflns_theta_max         28.285
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_reduction_process narrow-frame
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_bruker_av_norm_I  803.67
_diffrn_reflns_bruker_number_gt  43139
_reflns_number_total             4303
_reflns_number_gt                3615
_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       ?
_computing_cell_refinement       'SAINT V8.42 (Bruker AXS LLC, 2025)'
_computing_data_reduction        'SAINT V8.42 (Bruker AXS LLC, 2025)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019), OLEX2 1.5'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1773)'
_computing_publication_material  ?
_computing_bruker_data_scaling   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_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)+(0.0840P)²+6.4852P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Intrinsic Phasing'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         4303
_refine_ls_number_parameters     343
_refine_ls_number_restraints     431
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.1571
_refine_ls_wR_factor_gt          0.1490
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.183
_refine_diff_density_min         -1.096
_refine_diff_density_rms         0.098
_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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'

_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_
_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
Cu1_1 Cu 0.62908(2) 0.750000 0.37404(6) 0.01746(14) Uani 1 2 d S T P . .
Cl2_1 Cl 0.62843(3) 0.750000 0.72009(12) 0.0233(2) Uani 1 2 d S T P A .
N1_2 N 0.6949(4) 0.7321(5) 0.2927(19) 0.020(4) Uani 0.250(3) 1 d D U P A -1
C2_2 C 0.69875(18) 0.6483(4) 0.2144(11) 0.0265(15) Uani 0.501(5) 1 d D U P A -1
H2A_2 H 0.709664 0.612044 0.319712 0.032 Uiso 0.501(5) 1 calc R U P A -1
H2B_2 H 0.720676 0.647021 0.104862 0.032 Uiso 0.501(5) 1 calc R U P A -1
C3_2 C 0.65360(18) 0.6195(3) 0.1415(8) 0.0296(13) Uani 0.501(5) 1 d D U P A -1
H3A_2 H 0.644747 0.650649 0.023369 0.036 Uiso 0.501(5) 1 calc R U P A -1
H3B_2 H 0.655578 0.562131 0.103803 0.036 Uiso 0.501(5) 1 calc R U P A -1
N4_2 N 0.61910(14) 0.6298(3) 0.2997(8) 0.0231(12) Uani 0.501(5) 1 d D U P A -1
C5_2 C 0.5729(2) 0.6235(3) 0.2176(10) 0.0265(14) Uani 0.501(5) 1 d D U P A -1
H5A_2 H 0.552261 0.603507 0.321000 0.032 Uiso 0.501(5) 1 calc R U P A -1
H5B_2 H 0.572679 0.584337 0.107632 0.032 Uiso 0.501(5) 1 calc R U P A -1
C6_2 C 0.55666(17) 0.7044(3) 0.1439(8) 0.0261(12) Uani 0.501(5) 1 d D U P A -1
H6A_2 H 0.573623 0.719601 0.024158 0.031 Uiso 0.501(5) 1 calc R U P A -1
H6B_2 H 0.524526 0.700744 0.108412 0.031 Uiso 0.501(5) 1 calc R U P A -1
N7_2 N 0.5629(5) 0.7670(5) 0.2991(17) 0.022(4) Uani 0.250(3) 1 d D U P A -1
C8_2 C 0.7261(6) 0.742(3) 0.460(3) 0.013(3) Uani 0.250(3) 1 d D U P A -1
H8A_2 H 0.721676 0.696551 0.552156 0.016 Uiso 0.250(3) 1 calc R U P A -1
H8B_2 H 0.717744 0.791828 0.531897 0.016 Uiso 0.250(3) 1 calc R U P A -1
C9_2 C 0.7753(4) 0.747(5) 0.4092(19) 0.014(3) Uani 0.250(3) 1 d D U P A -1
H9A_2 H 0.783618 0.700872 0.324123 0.017 Uiso 0.250(3) 1 calc R U P A -1
H9B_2 H 0.781366 0.797069 0.335536 0.017 Uiso 0.250(3) 1 calc R U P A -1
N10_2 N 0.8026(5) 0.745(4) 0.593(2) 0.020(4) Uani 0.250(3) 1 d D U P A -1
H10A_2 H 0.797(4) 0.701(7) 0.664(16) 0.030 Uiso 0.250(3) 1 d D U P A -1
H10B_2 H 0.8317(12) 0.754(12) 0.568(9) 0.030 Uiso 0.250(3) 1 d D U P A -1
C11_2 C 0.6245(4) 0.5753(6) 0.4705(16) 0.0223(19) Uani 0.501(5) 1 d D U P A -1
H11A_2 H 0.601422 0.588427 0.570334 0.027 Uiso 0.501(5) 1 calc R U P A -1
H11B_2 H 0.654243 0.584708 0.530938 0.027 Uiso 0.501(5) 1 calc R U P A -1
C12_2 C 0.6204(3) 0.4850(4) 0.4149(13) 0.0305(17) Uani 0.501(5) 1 d D U P A -1
H12A_2 H 0.590810 0.474564 0.353726 0.037 Uiso 0.501(5) 1 calc R U P A -1
H12B_2 H 0.644007 0.470310 0.319021 0.037 Uiso 0.501(5) 1 calc R U P A -1
N13_2 N 0.6253(3) 0.4368(6) 0.5968(15) 0.0344(19) Uani 0.501(5) 1 d D U P A -1
H13A_2 H 0.631241 0.384792 0.564303 0.052 Uiso 0.501(5) 1 calc R U P A -1
H13B_2 H 0.599444 0.439106 0.667684 0.052 Uiso 0.501(5) 1 calc R U P A -1
H13C_2 H 0.648275 0.456752 0.670228 0.052 Uiso 0.501(5) 1 calc R U P A -1
C14_2 C 0.5326(8) 0.754(3) 0.468(4) 0.024(5) Uani 0.250(3) 1 d D U P A -1
H14A_2 H 0.541759 0.789628 0.577647 0.029 Uiso 0.250(3) 1 calc R U P A -1
H14B_2 H 0.535661 0.697747 0.513835 0.029 Uiso 0.250(3) 1 calc R U P A -1
C15_2 C 0.4824(6) 0.7705(18) 0.418(3) 0.026(4) Uani 0.250(3) 1 d D U P A -1
H15A_2 H 0.479683 0.818885 0.333952 0.031 Uiso 0.250(3) 1 calc R U P A -1
H15B_2 H 0.469370 0.724202 0.346126 0.031 Uiso 0.250(3) 1 calc R U P A -1
N16_2 N 0.4586(7) 0.7829(9) 0.608(3) 0.039(4) Uani 0.250(3) 1 d D U P A -1
H16A_2 H 0.469(4) 0.751(8) 0.704(10) 0.059 Uiso 0.250(3) 1 d D U P A -1
H16B_2 H 0.4289(9) 0.782(9) 0.592(10) 0.059 Uiso 0.250(3) 1 d D U P A -1
N1_12 N 0.6946(5) 0.7689(6) 0.2963(18) 0.027(4) Uani 0.250(3) 1 d D U P A -2
C2_12 C 0.70057(18) 0.7069(4) 0.1385(8) 0.0288(13) Uani 0.499(5) 1 d D U P A -2
H2A_12 H 0.732588 0.703640 0.100911 0.035 Uiso 0.499(5) 1 calc R U P A -2
H2B_12 H 0.683175 0.722550 0.020275 0.035 Uiso 0.499(5) 1 calc R U P A -2
C3_12 C 0.6848(2) 0.6258(4) 0.2113(12) 0.0290(16) Uani 0.499(5) 1 d D U P A -2
H3A_12 H 0.684342 0.587125 0.100541 0.035 Uiso 0.499(5) 1 calc R U P A -2
H3B_12 H 0.705751 0.605400 0.312668 0.035 Uiso 0.499(5) 1 calc R U P A -2
N4_12 N 0.63879(14) 0.6330(3) 0.2973(8) 0.0246(12) Uani 0.499(5) 1 d D U P A -2
C5_12 C 0.60394(18) 0.6222(3) 0.1403(7) 0.0275(13) Uani 0.499(5) 1 d D U P A -2
H5A_12 H 0.601942 0.564770 0.103287 0.033 Uiso 0.499(5) 1 calc R U P A -2
H5B_12 H 0.612466 0.653231 0.021530 0.033 Uiso 0.499(5) 1 calc R U P A -2
C6_12 C 0.55887(18) 0.6511(4) 0.2158(10) 0.0271(15) Uani 0.499(5) 1 d D U P A
-2
H6A_12 H 0.536797 0.650592 0.106840 0.033 Uiso 0.499(5) 1 calc R U P A -2
H6B_12 H 0.548018 0.614171 0.319937 0.033 Uiso 0.499(5) 1 calc R U P A -2
N7_12 N 0.5627(5) 0.7340(5) 0.2973(19) 0.021(4) Uani 0.250(3) 1 d D U P A -2
C8_12 C 0.7244(8) 0.765(3) 0.470(3) 0.027(5) Uani 0.250(3) 1 d D U P A -2
H8A_12 H 0.719345 0.713925 0.540735 0.033 Uiso 0.250(3) 1 calc R U P A -2
H8B_12 H 0.716638 0.809630 0.561621 0.033 Uiso 0.250(3) 1 calc R U P A -2
C9_12 C 0.7755(5) 0.7721(14) 0.412(3) 0.035(5) Uani 0.250(3) 1 d D U P A -2
H9A_12 H 0.784667 0.725412 0.330944 0.042 Uiso 0.250(3) 1 calc R U P A -2
H9B_12 H 0.780993 0.821854 0.335992 0.042 Uiso 0.250(3) 1 calc R U P A -2
N10_12 N 0.8009(7) 0.7735(15) 0.601(3) 0.038(6) Uani 0.250(3) 1 d D U P A -2
H10A_12 H 0.8305(10) 0.771(9) 0.579(10) 0.057 Uiso 0.250(3) 1 d D U P A -2
H10B_12 H 0.794(4) 0.816(7) 0.676(14) 0.057 Uiso 0.250(3) 1 d D U P A -2
C11_12 C 0.6342(4) 0.5753(7) 0.4624(18) 0.027(2) Uani 0.499(5) 1 d D U P A -2
H11A_12 H 0.605280 0.585468 0.529796 0.032 Uiso 0.499(5) 1 calc R U P A -2
H11B_12 H 0.658429 0.585568 0.558771 0.032 Uiso 0.499(5) 1 calc R U P A -2
C12_12 C 0.6359(3) 0.4874(5) 0.4018(14) 0.0351(19) Uani 0.499(5) 1 d D U P A -2
H12A_12 H 0.608584 0.473709 0.326245 0.042 Uiso 0.499(5) 1 calc R U P A -2
H12B_12 H 0.662176 0.478418 0.315257 0.042 Uiso 0.499(5) 1 calc R U P A -2
N13_12 N 0.6392(4) 0.4349(7) 0.5755(18) 0.056(3) Uani 0.499(5) 1 d D U P A -2
H13A_12 H 0.639599 0.382629 0.536031 0.084 Uiso 0.499(5) 1 calc R U P A -2
H13B_12 H 0.615173 0.443366 0.655422 0.084 Uiso 0.499(5) 1 calc R U P A -2
H13C_12 H 0.664878 0.446194 0.642430 0.084 Uiso 0.499(5) 1 calc R U P A -2
C14_12 C 0.5336(8) 0.7370(16) 0.474(4) 0.021(4) Uani 0.250(3) 1 d D U P A -2
H14A_12 H 0.542504 0.783824 0.554755 0.025 Uiso 0.250(3) 1 calc R U P A -2
H14B_12 H 0.538894 0.688031 0.552998 0.025 Uiso 0.250(3) 1 calc R U P A -2
C15_12 C 0.4832(6) 0.743(4) 0.428(3) 0.026(5) Uani 0.250(3) 1 d D U P A -2
H15A_12 H 0.476875 0.793677 0.356002 0.031 Uiso 0.250(3) 1 calc R U P A -2
H15B_12 H 0.473663 0.697447 0.345290 0.031 Uiso 0.250(3) 1 calc R U P A -2
N16_12 N 0.4584(6) 0.742(2) 0.618(3) 0.027(5) Uani 0.250(3) 1 d D U P A -2
H16A_12 H 0.4293(14) 0.751(13) 0.604(10) 0.040 Uiso 0.250(3) 1 d D U P A -2
H16B_12 H 0.466(5) 0.699(6) 0.690(13) 0.040 Uiso 0.250(3) 1 d D U P A -2
Cl1_3 Cl 0.76980(5) 0.59026(9) 0.7681(2) 0.0834(4) Uani 1 1 d . . . . .
Cl2_3 Cl 0.35841(4) 0.750000 0.49472(18) 0.0375(3) Uani 1 2 d S T P . .


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
Cu1_1 N4_12 2.036(6) . ?
Cu1_1 N1_12 2.050(16) . ?
Cu1_1 N7_2 2.057(16) . ?
Cu1_1 N1_2 2.062(14) . ?
Cu1_1 N7_12 2.065(16) . ?
Cu1_1 N4_2 2.084(5) . ?
Cu1_1 Cl2_1 2.3476(9) . ?
N1_2 C8_2 1.479(7) . ?
N1_2 C2_2 1.497(7) . ?
C2_2 C3_2 1.512(6) . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2B_2 0.9900 . ?
C3_2 N4_2 1.497(6) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3B_2 0.9900 . ?
N4_2 C11_2 1.481(6) . ?
N4_2 C5_2 1.491(6) . ?
C5_2 C6_2 1.515(6) . ?
C5_2 H5A_2 0.9900 . ?
C5_2 H5B_2 0.9900 . ?
C6_2 N7_2 1.494(8) . ?
C6_2 H6A_2 0.9900 . ?
C6_2 H6B_2 0.9900 . ?
N7_2 C14_2 1.477(8) . ?
C8_2 C9_2 1.51(2) . ?
C8_2 H8A_2 0.9900 . ?
C8_2 H8B_2 0.9900 . ?
C9_2 N10_2 1.489(7) . ?
C9_2 H9A_2 0.9900 . ?
C9_2 H9B_2 0.9900 . ?
N10_2 H10A_2 0.90(2) . ?
N10_2 H10B_2 0.89(2) . ?
C11_2 C12_2 1.553(14) . ?
C11_2 H11A_2 0.9900 . ?
C11_2 H11B_2 0.9900 . ?
C12_2 N13_2 1.480(6) . ?
C12_2 H12A_2 0.9900 . ?
C12_2 H12B_2 0.9900 . ?
N13_2 H13A_2 0.9100 . ?
N13_2 H13B_2 0.9100 . ?
N13_2 H13C_2 0.9100 . ?
C14_2 C15_2 1.56(4) . ?
C14_2 H14A_2 0.9900 . ?
C14_2 H14B_2 0.9900 . ?
C15_2 N16_2 1.484(8) . ?
C15_2 H15A_2 0.9900 . ?
C15_2 H15B_2 0.9900 . ?
N16_2 H16A_2 0.89(2) . ?
N16_2 H16B_2 0.89(2) . ?
N1_12 C8_12 1.479(7) . ?
N1_12 C2_12 1.497(8) . ?
C2_12 C3_12 1.512(6) . ?
C2_12 H2A_12 0.9900 . ?
C2_12 H2B_12 0.9900 . ?
C3_12 N4_12 1.495(6) . ?
C3_12 H3A_12 0.9900 . ?
C3_12 H3B_12 0.9900 . ?
N4_12 C11_12 1.482(6) . ?
N4_12 C5_12 1.499(6) . ?
C5_12 C6_12 1.517(6) . ?
C5_12 H5A_12 0.9900 . ?
C5_12 H5B_12 0.9900 . ?
C6_12 N7_12 1.492(8) . ?
C6_12 H6A_12 0.9900 . ?
C6_12 H6B_12 0.9900 . ?
N7_12 C14_12 1.478(7) . ?
C8_12 C9_12 1.58(3) . ?
C8_12 H8A_12 0.9900 . ?
C8_12 H8B_12 0.9900 . ?
C9_12 N10_12 1.491(8) . ?
C9_12 H9A_12 0.9900 . ?
C9_12 H9B_12 0.9900 . ?
N10_12 H10A_12 0.90(2) . ?
N10_12 H10B_12 0.89(2) . ?
C11_12 C12_12 1.520(16) . ?
C11_12 H11A_12 0.9900 . ?
C11_12 H11B_12 0.9900 . ?
C12_12 N13_12 1.470(7) . ?
C12_12 H12A_12 0.9900 . ?
C12_12 H12B_12 0.9900 . ?
N13_12 H13A_12 0.9100 . ?
N13_12 H13B_12 0.9100 . ?
N13_12 H13C_12 0.9100 . ?
C14_12 C15_12 1.54(4) . ?
C14_12 H14A_12 0.9900 . ?
C14_12 H14B_12 0.9900 . ?
C15_12 N16_12 1.484(7) . ?
C15_12 H15A_12 0.9900 . ?
C15_12 H15B_12 0.9900 . ?
N16_12 H16A_12 0.88(2) . ?
N16_12 H16B_12 0.90(2) . ?

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_12 Cu1_1 N1_12 86.9(3) . . ?
N7_2 Cu1_1 N1_2 150.2(4) . . ?
N4_12 Cu1_1 N7_12 87.1(3) . . ?
N1_12 Cu1_1 N7_12 150.4(5) . . ?
N7_2 Cu1_1 N4_2 86.3(3) . . ?
N1_2 Cu1_1 N4_2 86.1(2) . . ?
N4_12 Cu1_1 Cl2_1 104.88(15) . . ?
N1_12 Cu1_1 Cl2_1 105.4(3) . . ?
N7_2 Cu1_1 Cl2_1 103.8(3) . . ?
N1_2 Cu1_1 Cl2_1 106.0(3) . . ?
N7_12 Cu1_1 Cl2_1 104.1(3) . . ?
N4_2 Cu1_1 Cl2_1 103.94(14) . . ?
C8_2 N1_2 C2_2 109.3(19) . . ?
C8_2 N1_2 Cu1_1 112.1(11) . . ?
C2_2 N1_2 Cu1_1 107.6(6) . . ?
N1_2 C2_2 C3_2 110.1(5) . . ?
N1_2 C2_2 H2A_2 109.6 . . ?
C3_2 C2_2 H2A_2 109.6 . . ?
N1_2 C2_2 H2B_2 109.6 . . ?
C3_2 C2_2 H2B_2 109.6 . . ?
H2A_2 C2_2 H2B_2 108.2 . . ?
N4_2 C3_2 C2_2 110.0(4) . . ?
N4_2 C3_2 H3A_2 109.7 . . ?
C2_2 C3_2 H3A_2 109.7 . . ?
N4_2 C3_2 H3B_2 109.7 . . ?
C2_2 C3_2 H3B_2 109.7 . . ?
H3A_2 C3_2 H3B_2 108.2 . . ?
C11_2 N4_2 C5_2 110.4(6) . . ?
C11_2 N4_2 C3_2 114.6(6) . . ?
C5_2 N4_2 C3_2 111.1(4) . . ?
C11_2 N4_2 Cu1_1 112.5(6) . . ?
C5_2 N4_2 Cu1_1 106.9(3) . . ?
C3_2 N4_2 Cu1_1 100.7(3) . . ?
N4_2 C5_2 C6_2 110.8(4) . . ?
N4_2 C5_2 H5A_2 109.5 . . ?
C6_2 C5_2 H5A_2 109.5 . . ?
N4_2 C5_2 H5B_2 109.5 . . ?
C6_2 C5_2 H5B_2 109.5 . . ?
H5A_2 C5_2 H5B_2 108.1 . . ?
N7_2 C6_2 C5_2 110.3(5) . . ?
N7_2 C6_2 H6A_2 109.6 . . ?
C5_2 C6_2 H6A_2 109.6 . . ?
N7_2 C6_2 H6B_2 109.6 . . ?
C5_2 C6_2 H6B_2 109.6 . . ?
H6A_2 C6_2 H6B_2 108.1 . . ?
C14_2 N7_2 C6_2 112(2) . . ?
C14_2 N7_2 Cu1_1 112.1(14) . . ?
C6_2 N7_2 Cu1_1 101.5(7) . . ?
N1_2 C8_2 C9_2 116.1(15) . . ?
N1_2 C8_2 H8A_2 108.3 . . ?
C9_2 C8_2 H8A_2 108.3 . . ?
N1_2 C8_2 H8B_2 108.3 . . ?
C9_2 C8_2 H8B_2 108.3 . . ?
H8A_2 C8_2 H8B_2 107.4 . . ?
N10_2 C9_2 C8_2 109.7(12) . . ?
N10_2 C9_2 H9A_2 109.7 . . ?
C8_2 C9_2 H9A_2 109.7 . . ?
N10_2 C9_2 H9B_2 109.7 . . ?
C8_2 C9_2 H9B_2 109.7 . . ?
H9A_2 C9_2 H9B_2 108.2 . . ?
C9_2 N10_2 H10A_2 112(4) . . ?
C9_2 N10_2 H10B_2 112(4) . . ?
H10A_2 N10_2 H10B_2 113(5) . . ?
N4_2 C11_2 C12_2 113.2(9) . . ?
N4_2 C11_2 H11A_2 108.9 . . ?
C12_2 C11_2 H11A_2 108.9 . . ?
N4_2 C11_2 H11B_2 108.9 . . ?
C12_2 C11_2 H11B_2 108.9 . . ?
H11A_2 C11_2 H11B_2 107.8 . . ?
N13_2 C12_2 C11_2 108.3(8) . . ?
N13_2 C12_2 H12A_2 110.0 . . ?
C11_2 C12_2 H12A_2 110.0 . . ?
N13_2 C12_2 H12B_2 110.0 . . ?
C11_2 C12_2 H12B_2 110.0 . . ?
H12A_2 C12_2 H12B_2 108.4 . . ?
C12_2 N13_2 H13A_2 109.5 . . ?
C12_2 N13_2 H13B_2 109.5 . . ?
H13A_2 N13_2 H13B_2 109.5 . . ?
C12_2 N13_2 H13C_2 109.5 . . ?
H13A_2 N13_2 H13C_2 109.5 . . ?
H13B_2 N13_2 H13C_2 109.5 . . ?
N7_2 C14_2 C15_2 113(2) . . ?
N7_2 C14_2 H14A_2 108.9 . . ?
C15_2 C14_2 H14A_2 108.9 . . ?
N7_2 C14_2 H14B_2 108.9 . . ?
C15_2 C14_2 H14B_2 108.9 . . ?
H14A_2 C14_2 H14B_2 107.8 . . ?
N16_2 C15_2 C14_2 107.2(19) . . ?
N16_2 C15_2 H15A_2 110.3 . . ?
C14_2 C15_2 H15A_2 110.3 . . ?
N16_2 C15_2 H15B_2 110.3 . . ?
C14_2 C15_2 H15B_2 110.3 . . ?
H15A_2 C15_2 H15B_2 108.5 . . ?
C15_2 N16_2 H16A_2 113(4) . . ?
C15_2 N16_2 H16B_2 112(4) . . ?
H16A_2 N16_2 H16B_2 114(5) . . ?
C8_12 N1_12 C2_12 118.2(16) . . ?
C8_12 N1_12 Cu1_1 111.1(13) . . ?
C2_12 N1_12 Cu1_1 101.0(6) . . ?
N1_12 C2_12 C3_12 110.1(6) . . ?
N1_12 C2_12 H2A_12 109.6 . . ?
C3_12 C2_12 H2A_12 109.6 . . ?
N1_12 C2_12 H2B_12 109.6 . . ?
C3_12 C2_12 H2B_12 109.6 . . ?
H2A_12 C2_12 H2B_12 108.1 . . ?
N4_12 C3_12 C2_12 110.0(4) . . ?
N4_12 C3_12 H3A_12 109.7 . . ?
C2_12 C3_12 H3A_12 109.7 . . ?
N4_12 C3_12 H3B_12 109.7 . . ?
C2_12 C3_12 H3B_12 109.7 . . ?
H3A_12 C3_12 H3B_12 108.2 . . ?
C11_12 N4_12 C3_12 109.2(6) . . ?
C11_12 N4_12 C5_12 113.3(6) . . ?
C3_12 N4_12 C5_12 110.4(5) . . ?
C11_12 N4_12 Cu1_1 114.4(6) . . ?
C3_12 N4_12 Cu1_1 107.9(3) . . ?
C5_12 N4_12 Cu1_1 101.4(3) . . ?
N4_12 C5_12 C6_12 109.7(4) . . ?
N4_12 C5_12 H5A_12 109.7 . . ?
C6_12 C5_12 H5A_12 109.7 . . ?
N4_12 C5_12 H5B_12 109.7 . . ?
C6_12 C5_12 H5B_12 109.7 . . ?
H5A_12 C5_12 H5B_12 108.2 . . ?
N7_12 C6_12 C5_12 110.5(6) . . ?
N7_12 C6_12 H6A_12 109.6 . . ?
C5_12 C6_12 H6A_12 109.6 . . ?
N7_12 C6_12 H6B_12 109.6 . . ?
C5_12 C6_12 H6B_12 109.6 . . ?
H6A_12 C6_12 H6B_12 108.1 . . ?
C14_12 N7_12 C6_12 106.6(13) . . ?
C14_12 N7_12 Cu1_1 110.8(14) . . ?
C6_12 N7_12 Cu1_1 106.6(7) . . ?
N1_12 C8_12 C9_12 112.1(19) . . ?
N1_12 C8_12 H8A_12 109.2 . . ?
C9_12 C8_12 H8A_12 109.2 . . ?
N1_12 C8_12 H8B_12 109.2 . . ?
C9_12 C8_12 H8B_12 109.2 . . ?
H8A_12 C8_12 H8B_12 107.9 . . ?
N10_12 C9_12 C8_12 106.1(17) . . ?
N10_12 C9_12 H9A_12 110.5 . . ?
C8_12 C9_12 H9A_12 110.5 . . ?
N10_12 C9_12 H9B_12 110.5 . . ?
C8_12 C9_12 H9B_12 110.5 . . ?
H9A_12 C9_12 H9B_12 108.7 . . ?
C9_12 N10_12 H10A_12 111(4) . . ?
C9_12 N10_12 H10B_12 112(4) . . ?
H10A_12 N10_12 H10B_12 112(5) . . ?
N4_12 C11_12 C12_12 114.6(10) . . ?
N4_12 C11_12 H11A_12 108.6 . . ?
C12_12 C11_12 H11A_12 108.6 . . ?
N4_12 C11_12 H11B_12 108.6 . . ?
C12_12 C11_12 H11B_12 108.6 . . ?
H11A_12 C11_12 H11B_12 107.6 . . ?
N13_12 C12_12 C11_12 110.9(9) . . ?
N13_12 C12_12 H12A_12 109.5 . . ?
C11_12 C12_12 H12A_12 109.5 . . ?
N13_12 C12_12 H12B_12 109.5 . . ?
C11_12 C12_12 H12B_12 109.5 . . ?
H12A_12 C12_12 H12B_12 108.0 . . ?
C12_12 N13_12 H13A_12 109.5 . . ?
C12_12 N13_12 H13B_12 109.5 . . ?
H13A_12 N13_12 H13B_12 109.5 . . ?
C12_12 N13_12 H13C_12 109.5 . . ?
H13A_12 N13_12 H13C_12 109.5 . . ?
H13B_12 N13_12 H13C_12 109.5 . . ?
N7_12 C14_12 C15_12 115(2) . . ?
N7_12 C14_12 H14A_12 108.6 . . ?
C15_12 C14_12 H14A_12 108.6 . . ?
N7_12 C14_12 H14B_12 108.6 . . ?
C15_12 C14_12 H14B_12 108.6 . . ?
H14A_12 C14_12 H14B_12 107.6 . . ?
N16_12 C15_12 C14_12 108.4(19) . . ?
N16_12 C15_12 H15A_12 110.0 . . ?
C14_12 C15_12 H15A_12 110.0 . . ?
N16_12 C15_12 H15B_12 110.0 . . ?
C14_12 C15_12 H15B_12 110.0 . . ?
H15A_12 C15_12 H15B_12 108.4 . . ?
C15_12 N16_12 H16A_12 113(4) . . ?
C15_12 N16_12 H16B_12 111(4) . . ?
H16A_12 N16_12 H16B_12 116(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8_2 N1_2 C2_2 C3_2 145.9(12) . . . . ?
Cu1_1 N1_2 C2_2 C3_2 23.9(9) . . . . ?
N1_2 C2_2 C3_2 N4_2 -53.0(9) . . . . ?
C2_2 C3_2 N4_2 C11_2 -69.4(8) . . . . ?
C2_2 C3_2 N4_2 C5_2 164.6(5) . . . . ?
C2_2 C3_2 N4_2 Cu1_1 51.6(5) . . . . ?
C11_2 N4_2 C5_2 C6_2 144.5(7) . . . . ?
C3_2 N4_2 C5_2 C6_2 -87.2(6) . . . . ?
Cu1_1 N4_2 C5_2 C6_2 21.8(5) . . . . ?
N4_2 C5_2 C6_2 N7_2 -50.9(9) . . . . ?
C5_2 C6_2 N7_2 C14_2 -68.6(19) . . . . ?
C5_2 C6_2 N7_2 Cu1_1 51.0(7) . . . . ?
C2_2 N1_2 C8_2 C9_2 73(4) . . . . ?
Cu1_1 N1_2 C8_2 C9_2 -168(3) . . . . ?
N1_2 C8_2 C9_2 N10_2 -172(4) . . . . ?
C5_2 N4_2 C11_2 C12_2 64.5(9) . . . . ?
C3_2 N4_2 C11_2 C12_2 -61.8(9) . . . . ?
Cu1_1 N4_2 C11_2 C12_2 -176.1(6) . . . . ?
N4_2 C11_2 C12_2 N13_2 -178.8(7) . . . . ?
C6_2 N7_2 C14_2 C15_2 -70(3) . . . . ?
Cu1_1 N7_2 C14_2 C15_2 177(2) . . . . ?
N7_2 C14_2 C15_2 N16_2 -161(3) . . . . ?
C8_12 N1_12 C2_12 C3_12 70.7(19) . . . . ?
Cu1_1 N1_12 C2_12 C3_12 -50.7(7) . . . . ?
N1_12 C2_12 C3_12 N4_12 50.6(9) . . . . ?
C2_12 C3_12 N4_12 C11_12 -146.7(8) . . . . ?
C2_12 C3_12 N4_12 C5_12 88.1(6) . . . . ?
C2_12 C3_12 N4_12 Cu1_1 -21.8(6) . . . . ?
C11_12 N4_12 C5_12 C6_12 72.1(8) . . . . ?
C3_12 N4_12 C5_12 C6_12 -165.1(5) . . . . ?
Cu1_1 N4_12 C5_12 C6_12 -50.9(5) . . . . ?
N4_12 C5_12 C6_12 N7_12 51.8(9) . . . . ?
C5_12 C6_12 N7_12 C14_12 -141.7(15) . . . . ?
C5_12 C6_12 N7_12 Cu1_1 -23.3(8) . . . . ?
C2_12 N1_12 C8_12 C9_12 59(3) . . . . ?
Cu1_1 N1_12 C8_12 C9_12 175.0(19) . . . . ?
N1_12 C8_12 C9_12 N10_12 176(2) . . . . ?
C3_12 N4_12 C11_12 C12_12 -65.9(9) . . . . ?
C5_12 N4_12 C11_12 C12_12 57.6(9) . . . . ?
Cu1_1 N4_12 C11_12 C12_12 173.1(6) . . . . ?
N4_12 C11_12 C12_12 N13_12 169.9(8) . . . . ?
C6_12 N7_12 C14_12 C15_12 -76(3) . . . . ?
Cu1_1 N7_12 C14_12 C15_12 168(3) . . . . ?
N7_12 C14_12 C15_12 N16_12 178(3) . . . . ?

_smtbx_masks_void_probe_radius   1.0
_smtbx_masks_void_truncation_radius 1.0
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.064 -0.488 432.8 169.1 '16 H2O'
2 0.500 0.436 -0.566 432.8 169.1 '16 H2O'

_smtbx_masks_special_details     ?

