# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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_transNi
_database_code_depnum_ccdc_archive 'CCDC 2435384'
loop_
_audit_author_name
_audit_author_address
'Takayuki Ishida'
;The University of ElectroCommunications
Japan
;
_audit_update_record             
;
2025-03-31 deposited with the CCDC.	2026-05-19 downloaded from the CCDC.
;
_audit_creation_date             2025-03-14
_audit_creation_method           
;
Olex2 1.5-ac5-018
(compiled 2021.09.08 svn.r13c46975 for Rigaku Oxford Diffraction, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H14 N4 Ni O8'
_chemical_formula_sum            'C8 H14 N4 Ni O8'
_chemical_formula_weight         352.94
_chemical_melting_point          ?
_chemical_oxdiff_formula         C6H7O4Cu1
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   6.7762(3)
_cell_length_b                   13.2851(6)
_cell_length_c                   14.2804(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1285.56(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4333
_cell_measurement_temperature    299.15(10)
_cell_measurement_theta_max      31.1530
_cell_measurement_theta_min      2.8480
_shelx_estimated_absorpt_T_max   0.835
_shelx_estimated_absorpt_T_min   0.736
_exptl_absorpt_coefficient_mu    1.559
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.35a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ' pale green'
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             728
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 -5 -12 0.0536
0 19 0 0.0710
-7 6 12 0.0590
0 -19 0 0.0869
-5 -14 -7 0.0842
0 3 20 0.0832
-2 -1 20 0.0784
5 14 7 0.1109
6 14 -5 0.0960
1 -2 -20 0.0582
6 13 -8 0.0915
9 -5 -4 0.0625
-8 2 -10 0.0189
2 -14 13 0.1025
6 -6 14 0.1017
9 5 5 0.1052
-1 12 16 0.0855
9 -8 -2 0.0600
-4 6 17 0.0640
-3 17 -4 0.0634

_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.117
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
7.1482 -4.7613 -12.3393 0.4674 -0.6822 0.5623
0.1916 18.7299 -0.1990 -0.4221 0.6066 0.6737
-6.9323 6.4796 11.9796 -0.4962 0.7233 -0.4803
-0.0177 -18.7347 -0.1004 0.4309 -0.6195 -0.6561
-5.2271 -14.2844 -6.9645 0.7557 -0.0155 -0.6547
-0.2795 2.7512 19.9072 -0.9191 0.0207 -0.3936
-1.5618 -0.5110 19.8518 -0.8109 0.0172 -0.5850
5.1414 14.2961 7.2161 -0.7648 0.0217 0.6439
5.8675 14.0001 -5.0821 -0.2425 0.0104 0.9701
0.5737 -2.0176 -19.9796 0.8983 -0.0200 0.4390
5.6989 13.0713 -7.9653 -0.0922 0.0068 0.9957
9.0315 -4.5105 -4.4183 0.0718 -0.8643 0.4978
-8.1826 2.0190 -10.1548 0.5960 0.7809 -0.1871
1.8201 -13.6121 13.2743 -0.3109 -0.6619 -0.6821
6.3162 -6.2558 13.5169 -0.5995 -0.7852 -0.1553
8.8799 4.9130 5.2140 -0.5566 -0.5846 0.5903
-1.4508 11.5592 15.5581 -0.9020 0.4286 -0.0526
8.5254 -8.1793 -2.2909 0.0754 -0.9548 0.2876
-4.1300 6.3890 16.8111 -0.7727 0.4694 -0.4273
-2.8508 17.4812 -4.0237 -0.1529 0.8308 0.5351

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.825
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7833
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.825
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.877
_diffrn_reflns_theta_min         2.853
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.15(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.825
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00 -10.00   0.50    0.32    --   -6.97 -83.00 125.00   50
  2  ω    -71.00   7.00   0.50    0.32    --   -6.97 -74.00   8.00  156
  3  ω      2.00  36.00   0.50    0.32    --    6.34 -99.00-120.00   68
  4  ω     -3.00  38.00   0.50    0.32    --    6.34 -99.00-150.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0246279000
_diffrn_orient_matrix_UB_12      -0.0227466000
_diffrn_orient_matrix_UB_13      -0.0433700000
_diffrn_orient_matrix_UB_21      -0.0814294000
_diffrn_orient_matrix_UB_22      0.0331682000
_diffrn_orient_matrix_UB_23      -0.0046870000
_diffrn_orient_matrix_UB_31      0.0610173000
_diffrn_orient_matrix_UB_32      0.0350928000
_diffrn_orient_matrix_UB_33      -0.0237624000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1389
_reflns_number_total             1819
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.35a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.42.35a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.35a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-ac5-018 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-018 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1819
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0289
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0413P)²+0.4093P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0828
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O3(H3A,H3B), O4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ni1 Ni 0.5000 0.5000 0.5000 0.01799(11) Uani 1 2 d S . P . .
O1 O 0.35102(19) 0.79165(9) 0.81924(9) 0.0307(3) Uani 1 1 d . . . . .
O2 O 0.48688(16) 0.69442(10) 0.92834(9) 0.0274(3) Uani 1 1 d . . . . .
O3 O 0.67479(18) 0.62345(9) 0.46488(9) 0.0282(3) Uani 1 1 d . . . . .
H3A H 0.6040 0.6764 0.4644 0.042 Uiso 1 1 d R U . . .
H3B H 0.7588 0.6338 0.5081 0.042 Uiso 1 1 d R U . . .
O4 O 0.24864(17) 0.58347(9) 0.46668(8) 0.0265(3) Uani 1 1 d . . . . .
H4A H 0.2068 0.6137 0.5154 0.040 Uiso 1 1 d R U . . .
H4B H 0.2796 0.6307 0.4291 0.040 Uiso 1 1 d R U . . .
N1 N 0.48238(19) 0.54650(11) 0.63854(10) 0.0230(3) Uani 1 1 d . . . . .
N2 N 0.5103(2) 0.48304(12) 0.71188(12) 0.0256(3) Uani 1 1 d . . . . .
H2 H 0.535(3) 0.4204(18) 0.7026(16) 0.026(5) Uiso 1 1 d . . . . .
C1 C 0.4982(2) 0.53026(14) 0.79345(13) 0.0246(3) Uani 1 1 d . . . . .
H1 H 0.5146 0.5014 0.8523 0.030 Uiso 1 1 calc R U . . .
C2 C 0.4568(2) 0.63017(12) 0.77520(11) 0.0209(3) Uani 1 1 d . . . . .
C3 C 0.4484(2) 0.63587(12) 0.67726(11) 0.0227(3) Uani 1 1 d . . . . .
H3 H 0.4224 0.6944 0.6438 0.027 Uiso 1 1 calc R U . . .
C4 C 0.4294(2) 0.71078(12) 0.84459(11) 0.0221(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O3 2.0842(12) 5_666 ?
Ni1 O3 2.0842(12) . ?
Ni1 O4 2.0874(11) . ?
Ni1 O4 2.0874(11) 5_666 ?
Ni1 N1 2.0761(15) 5_666 ?
Ni1 N1 2.0760(15) . ?
O1 C4 1.252(2) . ?
O2 C4 1.276(2) . ?
N1 N2 1.358(2) . ?
N1 C3 1.330(2) . ?
N2 C1 1.326(3) . ?
C1 C2 1.382(3) . ?
C2 C3 1.402(2) . ?
C2 C4 1.471(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
O3 Ni1 O3 180.0 . 5_666 ?
O3 Ni1 O4 90.52(4) . 5_666 ?
O3 Ni1 O4 89.48(4) 5_666 5_666 ?
O3 Ni1 O4 89.48(4) . . ?
O3 Ni1 O4 90.52(4) 5_666 . ?
O4 Ni1 O4 180.0 . 5_666 ?
N1 Ni1 O3 91.60(5) . . ?
N1 Ni1 O3 91.59(5) 5_666 5_666 ?
N1 Ni1 O3 88.40(5) 5_666 . ?
N1 Ni1 O3 88.41(5) . 5_666 ?
N1 Ni1 O4 89.30(5) 5_666 . ?
N1 Ni1 O4 89.30(5) . 5_666 ?
N1 Ni1 O4 90.70(5) . . ?
N1 Ni1 O4 90.70(5) 5_666 5_666 ?
N1 Ni1 N1 180.0 . 5_666 ?
N2 N1 Ni1 122.84(12) . . ?
C3 N1 Ni1 132.21(12) . . ?
C3 N1 N2 104.94(14) . . ?
C1 N2 N1 112.05(15) . . ?
N2 C1 C2 107.54(17) . . ?
C1 C2 C3 104.38(15) . . ?
C1 C2 C4 126.73(15) . . ?
C3 C2 C4 128.89(15) . . ?
N1 C3 C2 111.07(15) . . ?
O1 C4 O2 123.13(14) . . ?
O1 C4 C2 118.92(14) . . ?
O2 C4 C2 117.95(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.327
_oxdiff_exptl_absorpt_empirical_full_min 0.789
####################################################################### 
# 
# 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_sheetNi_run36
_database_code_depnum_ccdc_archive 'CCDC 2435386'
loop_
_audit_author_name
_audit_author_address
'Takayuki Ishida'
;The University of ElectroCommunications
Japan
;
_audit_update_record             
;
2025-03-31 deposited with the CCDC.	2026-05-19 downloaded from the CCDC.
;
_audit_creation_date             2025-03-14
_audit_creation_method           
;
Olex2 1.5-ac5-018
(compiled 2021.09.08 svn.r13c46975 for Rigaku Oxford Diffraction, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            'compound 3'
_chemical_name_systematic        '[Ni(4-Hpzca-N)2(4-Hpzca-O?)2(Hpz)2]n'
_chemical_formula_moiety         'C14 H14 N8 Ni O4'
_chemical_formula_sum            'C14 H14 N8 Ni O4'
_chemical_formula_weight         417.04
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     \
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.1167(4)
_cell_length_b                   8.6703(4)
_cell_length_c                   12.4564(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.009(4)
_cell_angle_gamma                90
_cell_volume                     863.27(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6801
_cell_measurement_temperature    295.2(3)
_cell_measurement_theta_max      31.2460
_cell_measurement_theta_min      2.5390
_shelx_estimated_absorpt_T_max   0.918
_shelx_estimated_absorpt_T_min   0.840
_exptl_absorpt_coefficient_mu    1.165
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.105a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'pale green'
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    ?
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             428
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
10 0 5 0.0328
4 11 -2 0.0996
-10 2 -5 0.0350
-3 6 -14 0.0598
8 -6 6 0.0491
7 8 6 0.0729
-9 2 -8 0.0350
9 0 8 0.0342
-5 11 2 0.0787
7 -8 6 0.0519
5 2 14 0.0464
1 9 12 0.0766
7 -7 -10 0.0776
3 -4 15 0.0487
-4 3 17 0.0520
-7 7 11 0.0566
-9 3 12 0.0424
-7 -6 12 0.0531
-5 -10 -3 0.0469
1 -11 -8 0.0622
11 -4 0 0.0432
10 5 -9 0.0707

_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.075
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
10.2749 0.2662 4.8652 0.1552 0.6671 0.7286
4.1210 11.3866 -2.0896 0.2126 0.8833 -0.4179
-9.9286 1.9524 -5.4928 -0.1205 -0.5240 -0.8431
-3.4374 5.5901 -13.5547 0.4914 -0.1128 -0.8636
8.2545 -6.0593 6.1559 0.0411 0.1935 0.9802
6.5658 8.2480 6.2872 -0.0802 0.9898 0.1181
-8.8988 1.7550 -8.2094 0.0473 -0.5357 -0.8431
8.9782 0.0728 8.3270 -0.0565 0.6553 0.7533
-4.8527 11.0591 1.9278 -0.3134 0.4616 -0.8299
6.8064 -8.2141 5.8063 0.0109 -0.0246 0.9996
5.2577 1.6272 13.7823 -0.4598 0.6614 0.5926
0.5848 8.8864 11.6849 -0.5624 0.8165 -0.1302
7.2166 -7.4376 -10.2479 0.7825 -0.2785 0.5569
2.5002 -3.7266 15.3606 -0.6187 0.2140 0.7559
-3.6609 3.0693 16.7714 -0.9415 0.3313 0.0620
-7.1120 7.2953 10.6657 -0.7978 0.2837 -0.5320
-9.2274 3.0395 11.7379 -0.9127 -0.0714 -0.4024
-7.4505 -6.3192 11.6064 -0.8059 -0.5571 0.2005
-5.3991 -10.3138 -3.0086 -0.0235 -0.9886 0.1490
0.8678 -11.0179 -7.6047 0.4318 -0.7878 0.4391
10.6433 -3.8485 0.4260 0.3938 0.3430 0.8528
9.5788 5.0417 -8.7870 0.7572 0.6494 0.0697

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.879
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12836
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.258
_diffrn_reflns_theta_min         2.548
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.2(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -90.00 -50.00   0.50    2.00    --  -12.39-178.00  60.00   80
  2  ω    -84.00 -43.00   0.50    2.00    --  -12.39-178.00 -60.00   82
  3  ω    -89.00 -63.00   0.50    2.00    --  -12.39-178.00 -90.00   52
  4  ω    -43.00  41.00   0.50    2.00    --  -12.39  86.00  36.00  168
  5  ω    -84.00  11.00   0.50    2.00    --  -12.39 -38.00 -90.00  190
  6  ω    -36.00  20.00   0.50    2.00    --  -12.39 -86.00 -82.00  112
  7  ω    -37.00  30.00   0.50    2.00    --   11.53 -86.00 -82.00  134
  8  ω     64.00  91.00   0.50    2.00    --   11.53-178.00 -90.00   54
  9  ω     53.00  79.00   0.50    2.00    --   11.53-178.00  30.00   52
 10  ω     -4.00  50.00   0.50    2.00    --   11.53 -99.00-180.00  108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0375842000
_diffrn_orient_matrix_UB_12      -0.0036048000
_diffrn_orient_matrix_UB_13      -0.0472734000
_diffrn_orient_matrix_UB_21      0.0537711000
_diffrn_orient_matrix_UB_22      0.0618147000
_diffrn_orient_matrix_UB_23      0.0201772000
_diffrn_orient_matrix_UB_31      0.0597394000
_diffrn_orient_matrix_UB_32      -0.0534513000
_diffrn_orient_matrix_UB_33      0.0265174000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1990
_reflns_number_total             2471
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 42.72a 64-bit (release 07-10-2022))'
_computing_data_reduction        'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac5-018 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-018 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2471
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0335
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0424P)²+0.4943P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0870
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4), C1(H1), C3(H3), C5(H5), C6(H6), C7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ni1 Ni 0.5000 0.5000 0.5000 0.01808(10) Uani 1 2 d S . P . .
O1 O 0.38812(16) 0.91007(16) 0.12255(10) 0.0290(3) Uani 1 1 d . . . . .
O2 O 0.11142(17) 0.94213(18) 0.09939(12) 0.0336(3) Uani 1 1 d . . . . .
N1 N 0.33703(19) 0.61508(19) 0.37677(12) 0.0250(3) Uani 1 1 d . . . . .
N2 N 0.1692(2) 0.6023(2) 0.34843(13) 0.0312(4) Uani 1 1 d . . . . .
H2 H 0.1084 0.5436 0.3812 0.037 Uiso 1 1 calc R U . . .
N3 N 0.34756(19) 0.30174(18) 0.47972(12) 0.0249(3) Uani 1 1 d . . . . .
N4 N 0.2166(2) 0.2842(2) 0.53157(15) 0.0319(4) Uani 1 1 d . . . . .
H4 H 0.1740 0.3570 0.5648 0.038 Uiso 1 1 calc R U . . .
C1 C 0.1088(2) 0.6921(2) 0.26316(15) 0.0308(4) Uani 1 1 d . . . . .
H1 H -0.0028 0.7019 0.2307 0.037 Uiso 1 1 calc R U . . .
C2 C 0.2426(2) 0.7672(2) 0.23257(14) 0.0224(3) Uani 1 1 d . . . . .
C3 C 0.3813(2) 0.7142(2) 0.30569(14) 0.0254(4) Uani 1 1 d . . . . .
H3 H 0.4909 0.7445 0.3047 0.030 Uiso 1 1 calc R U . . .
C4 C 0.2461(2) 0.8815(2) 0.14437(13) 0.0222(3) Uani 1 1 d . . . . .
C5 C 0.1613(3) 0.1386(3) 0.5246(2) 0.0480(6) Uani 1 1 d . . . . .
H5 H 0.0723 0.1000 0.5544 0.058 Uiso 1 1 calc R U . . .
C6 C 0.2589(3) 0.0567(3) 0.4660(2) 0.0497(6) Uani 1 1 d . . . . .
H6 H 0.2508 -0.0475 0.4480 0.060 Uiso 1 1 calc R U . . .
C7 C 0.3730(3) 0.1633(2) 0.43944(18) 0.0363(5) Uani 1 1 d . . . . .
H7 H 0.4560 0.1410 0.3989 0.044 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 2.0603(12) 4_576 ?
Ni1 O1 2.0603(12) 2_645 ?
Ni1 N1 2.0966(15) . ?
Ni1 N1 2.0966(15) 3_666 ?
Ni1 N3 2.1074(15) 3_666 ?
Ni1 N3 2.1074(15) . ?
O1 Ni1 2.0603(12) 2_655 ?
O1 C4 1.254(2) . ?
O2 C4 1.254(2) . ?
N1 N2 1.351(2) . ?
N1 C3 1.327(2) . ?
N2 H2 0.8600 . ?
N2 C1 1.339(2) . ?
N3 N4 1.345(2) . ?
N3 C7 1.331(3) . ?
N4 H4 0.8600 . ?
N4 C5 1.337(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.376(3) . ?
C2 C3 1.397(2) . ?
C2 C4 1.483(2) . ?
C3 H3 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.366(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.389(3) . ?
C7 H7 0.9300 . ?

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
O1 Ni1 O1 180.0 4_576 2_645 ?
O1 Ni1 N1 86.61(6) 2_645 . ?
O1 Ni1 N1 93.39(6) 2_645 3_666 ?
O1 Ni1 N1 93.39(6) 4_576 . ?
O1 Ni1 N1 86.61(6) 4_576 3_666 ?
O1 Ni1 N3 85.85(6) 4_576 3_666 ?
O1 Ni1 N3 85.85(6) 2_645 . ?
O1 Ni1 N3 94.15(6) 2_645 3_666 ?
O1 Ni1 N3 94.15(6) 4_576 . ?
N1 Ni1 N1 180.00(8) . 3_666 ?
N1 Ni1 N3 88.98(6) 3_666 . ?
N1 Ni1 N3 91.02(6) 3_666 3_666 ?
N1 Ni1 N3 88.98(6) . 3_666 ?
N1 Ni1 N3 91.02(6) . . ?
N3 Ni1 N3 180.0 3_666 . ?
C4 O1 Ni1 140.84(12) . 2_655 ?
N2 N1 Ni1 129.16(12) . . ?
C3 N1 Ni1 125.94(12) . . ?
C3 N1 N2 104.84(14) . . ?
N1 N2 H2 124.0 . . ?
C1 N2 N1 111.90(15) . . ?
C1 N2 H2 124.0 . . ?
N4 N3 Ni1 122.10(12) . . ?
C7 N3 Ni1 130.89(14) . . ?
C7 N3 N4 105.44(16) . . ?
N3 N4 H4 124.4 . . ?
C5 N4 N3 111.10(18) . . ?
C5 N4 H4 124.4 . . ?
N2 C1 H1 126.4 . . ?
N2 C1 C2 107.28(16) . . ?
C2 C1 H1 126.4 . . ?
C1 C2 C3 104.41(15) . . ?
C1 C2 C4 129.71(16) . . ?
C3 C2 C4 125.87(16) . . ?
N1 C3 C2 111.55(16) . . ?
N1 C3 H3 124.2 . . ?
C2 C3 H3 124.2 . . ?
O1 C4 C2 115.40(15) . . ?
O2 C4 O1 125.68(17) . . ?
O2 C4 C2 118.92(16) . . ?
N4 C5 H5 126.1 . . ?
N4 C5 C6 107.8(2) . . ?
C6 C5 H5 126.1 . . ?
C5 C6 H6 127.7 . . ?
C5 C6 C7 104.7(2) . . ?
C7 C6 H6 127.7 . . ?
N3 C7 C6 110.93(19) . . ?
N3 C7 H7 124.5 . . ?
C6 C7 H7 124.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.188
_oxdiff_exptl_absorpt_empirical_full_min 0.849
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol'
####################################################################### 
# 
# 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_sheetCu_run32
_database_code_depnum_ccdc_archive 'CCDC 2435387'
loop_
_audit_author_name
_audit_author_address
'Takayuki Ishida'
;The University of ElectroCommunications
Japan
;
_audit_update_record             
;
2025-10-29 deposited with the CCDC.	2026-05-19 downloaded from the CCDC.
;
_audit_creation_date             2025-10-28
_audit_creation_method           
;
Olex2 1.5-ac5-018
(compiled 2021.09.08 svn.r13c46975 for Rigaku Oxford Diffraction, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        '[Cu(pzca)2(Hpz)2]n'
_chemical_formula_moiety         'C14 H14 Cu N8 O4'
_chemical_formula_sum            'C14 H14 Cu N8 O4'
_chemical_formula_weight         421.87
_chemical_melting_point          ?
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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   13.9954(6)
_cell_length_b                   10.9431(4)
_cell_length_c                   15.1529(7)
_cell_angle_alpha                90
_cell_angle_beta                 110.706(5)
_cell_angle_gamma                90
_cell_volume                     2170.81(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5686
_cell_measurement_temperature    298.80(14)
_cell_measurement_theta_max      31.8630
_cell_measurement_theta_min      2.3690
_shelx_estimated_absorpt_T_max   0.904
_shelx_estimated_absorpt_T_min   0.825
_exptl_absorpt_coefficient_mu    1.039
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark blue'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             860
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-20 1 5 0.0551
-6 -1 21 0.0881
19 -2 -3 0.0415
-7 -14 2 0.0369
19 -4 -12 0.0491
5 15 -1 0.0582
-6 -5 -16 0.0781
19 1 -2 0.0366
-4 5 -17 0.0816
-15 9 -2 0.0473
-12 12 -1 0.0386
16 8 -1 0.0459

_exptl_crystal_size_max          0.193
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.099
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-19.5395 1.4569 5.4418 0.0802 0.3178 -0.9448
-5.7534 -1.0153 21.2677 -0.1989 -0.8445 -0.4972
19.1368 -1.6038 -2.9215 -0.1058 -0.4261 0.8985
-7.2915 -14.3335 2.3235 0.9306 -0.2204 -0.2924
18.5533 -3.7610 -11.8415 0.1739 -0.0461 0.9837
4.6207 14.9744 -0.6042 -0.9619 0.2285 0.1502
-5.8759 -4.5822 -15.8770 0.6060 0.7930 -0.0621
18.8452 1.4683 -1.6079 -0.3096 -0.4114 0.8572
-4.1538 4.8717 -16.8984 0.0244 0.9996 -0.0136
-14.5043 8.5054 -2.3431 -0.2915 0.6925 -0.6599
-11.8292 11.6061 -0.9500 -0.5370 0.6226 -0.5691
15.9435 8.2564 -1.1829 -0.6916 -0.2028 0.6933

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.803
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8290
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.803
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.639
_diffrn_reflns_theta_min         2.351
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.80(14)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.803
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      3.00  56.00   0.50    1.80    --    6.18  57.00  90.00  106
  2  ω     -2.00  43.00   0.50    1.80    --    6.18  38.00 -30.00   90
  3  ω     -1.00  67.00   0.50    1.80    --    6.18  57.00-150.00  136
  4  ω    -10.00  36.00   0.50    1.80    --    6.18 -99.00-180.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0130353000
_diffrn_orient_matrix_UB_12      -0.0608498000
_diffrn_orient_matrix_UB_13      -0.0157839000
_diffrn_orient_matrix_UB_21      -0.0274688000
_diffrn_orient_matrix_UB_22      0.0218760000
_diffrn_orient_matrix_UB_23      -0.0460951000
_diffrn_orient_matrix_UB_31      0.0448444000
_diffrn_orient_matrix_UB_32      -0.0042698000
_diffrn_orient_matrix_UB_33      -0.0114522000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2409
_reflns_number_total             2950
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-ac5-018 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-018 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.968
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2950
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0408
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0900P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1319
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4), C1(H1), C3(H3), C5(H5), C6(H6), C7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cu Cu 0.7500 0.7500 0.7500 0.02340(14) Uani 1 2 d S . P . .
O2 O 0.36144(11) 0.56472(14) 0.73978(14) 0.0406(4) Uani 1 1 d . . . . .
O1 O 0.37144(10) 0.37041(12) 0.69867(10) 0.0298(3) Uani 1 1 d . . . . .
N1 N 0.65499(12) 0.60715(14) 0.73865(11) 0.0252(3) Uani 1 1 d . . . . .
N2 N 0.67368(11) 0.48749(15) 0.73371(13) 0.0308(4) Uani 1 1 d . . . . .
H2 H 0.7314 0.4578 0.7361 0.037 Uiso 1 1 calc R U . . .
N3 N 0.67303(12) 0.78644(17) 0.61339(11) 0.0270(3) Uani 1 1 d . . . . .
N4 N 0.6345(2) 0.8930(2) 0.56884(16) 0.0605(6) Uani 1 1 d . . . . .
H4 H 0.6330 0.9611 0.5966 0.073 Uiso 1 1 calc R U . . .
C1 C 0.59037(15) 0.42025(18) 0.72459(16) 0.0317(4) Uani 1 1 d . . . . .
H1 H 0.5853 0.3356 0.7197 0.038 Uiso 1 1 calc R U . . .
C2 C 0.51353(12) 0.50029(16) 0.72385(13) 0.0229(4) Uani 1 1 d . . . . .
C3 C 0.55817(13) 0.61511(18) 0.73267(13) 0.0262(4) Uani 1 1 d . . . . .
H3 H 0.5247 0.6880 0.7342 0.031 Uiso 1 1 calc R U . . .
C4 C 0.40752(13) 0.47580(17) 0.72008(13) 0.0240(4) Uani 1 1 d . . . . .
C5 C 0.5987(2) 0.8757(3) 0.47426(17) 0.0539(7) Uani 1 1 d . . . . .
H5 H 0.5693 0.9341 0.4280 0.065 Uiso 1 1 calc R U . . .
C6 C 0.61458(18) 0.75568(18) 0.46044(15) 0.0317(5) Uani 1 1 d . . . . .
H6 H 0.5974 0.7160 0.4026 0.038 Uiso 1 1 calc R U . . .
C7 C 0.65914(17) 0.7058(2) 0.54504(15) 0.0351(4) Uani 1 1 d . . . . .
H7 H 0.6782 0.6241 0.5550 0.042 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu O1 2.4829(13) 4_556 ?
Cu O1 2.4829(13) 6_665 ?
Cu N1 2.0198(15) . ?
Cu N1 2.0198(15) 7_666 ?
Cu N3 2.0069(16) . ?
Cu N3 2.0069(16) 7_666 ?
O2 C4 1.260(2) . ?
O1 Cu 2.4829(13) 4_546 ?
O1 C4 1.255(2) . ?
N1 N2 1.343(2) . ?
N1 C3 1.329(2) . ?
N2 C1 1.344(3) . ?
N3 N4 1.360(3) . ?
N3 C7 1.322(3) . ?
N4 C5 1.354(3) . ?
C1 C2 1.384(3) . ?
C2 C3 1.388(2) . ?
C2 C4 1.489(2) . ?
C5 C6 1.361(3) . ?
C6 C7 1.329(3) . ?

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
O1 Cu O1 180.0 6_665 4_556 ?
N1 Cu O1 86.24(6) . 4_556 ?
N1 Cu O1 93.76(6) . 6_665 ?
N1 Cu O1 93.76(6) 7_666 4_556 ?
N1 Cu O1 86.24(6) 7_666 6_665 ?
N1 Cu N1 180.0 7_666 . ?
N3 Cu O1 87.68(6) . 6_665 ?
N3 Cu O1 92.32(6) 7_666 6_665 ?
N3 Cu O1 92.32(6) . 4_556 ?
N3 Cu O1 87.68(6) 7_666 4_556 ?
N3 Cu N1 91.79(7) 7_666 . ?
N3 Cu N1 91.79(7) . 7_666 ?
N3 Cu N1 88.21(7) . . ?
N3 Cu N1 88.21(7) 7_666 7_666 ?
N3 Cu N3 180.0 . 7_666 ?
C4 O1 Cu 131.62(11) . 4_546 ?
N2 N1 Cu 128.62(11) . . ?
C3 N1 Cu 125.45(13) . . ?
C3 N1 N2 105.91(15) . . ?
N1 N2 C1 111.15(15) . . ?
N4 N3 Cu 131.04(15) . . ?
C7 N3 Cu 123.51(16) . . ?
C7 N3 N4 105.13(19) . . ?
C5 N4 N3 109.8(2) . . ?
N2 C1 C2 107.32(17) . . ?
C1 C2 C3 104.49(16) . . ?
C1 C2 C4 130.34(17) . . ?
C3 C2 C4 125.10(16) . . ?
N1 C3 C2 111.14(17) . . ?
O2 C4 C2 116.01(16) . . ?
O1 C4 O2 125.31(16) . . ?
O1 C4 C2 118.68(16) . . ?
N4 C5 C6 106.2(2) . . ?
C7 C6 C5 107.1(2) . . ?
N3 C7 C6 111.7(2) . . ?

_smtbx_masks_special_details     ?
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 -0.956 -0.218 -0.429 721.9 159.1 '4 C3H8O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.375
_oxdiff_exptl_absorpt_empirical_full_min 0.675
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: 2-propanol'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_cisNi
_database_code_depnum_ccdc_archive 'CCDC 2435385'
loop_
_audit_author_name
_audit_author_address
'Takayuki Ishida'
;The University of ElectroCommunications
Japan
;
_audit_update_record             
;
2025-03-31 deposited with the CCDC.	2026-05-19 downloaded from the CCDC.
;
_audit_creation_date             2025-03-14
_audit_creation_method           
;
Olex2 1.5-ac5-018
(compiled 2021.09.08 svn.r13c46975 for Rigaku Oxford Diffraction, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            'compound 2'
_chemical_name_systematic        cis-[Ni(4-Hpzca-N)2(H2O)4]
_chemical_formula_moiety         'C8 H14 N4 Ni O8'
_chemical_formula_sum            'C8 H14 N4 Ni O8'
_chemical_formula_weight         352.94
_chemical_melting_point          ?
_chemical_oxdiff_formula         C8H18N4O6Ni
_chemical_oxdiff_usercomment     '4-PZCA-34 cis'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   12.6240(6)
_cell_length_b                   7.3667(3)
_cell_length_c                   13.8231(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.215(4)
_cell_angle_gamma                90
_cell_volume                     1251.47(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3762
_cell_measurement_temperature    299.8(3)
_cell_measurement_theta_max      31.5950
_cell_measurement_theta_min      3.0010
_shelx_estimated_absorpt_T_max   0.900
_shelx_estimated_absorpt_T_min   0.854
_exptl_absorpt_coefficient_mu    1.601
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             728
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
8 -6 -15 0.0489
16 4 -2 0.0171
-11 5 15 0.0473
4 8 11 0.0265
-16 -5 1 0.0489
5 3 -19 0.0509
-10 -8 9 0.0501
10 9 -4 0.0252
-7 2 -15 0.0490
-13 7 -1 0.0334
14 -5 3 0.0302
1 -6 16 0.0279

_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.067
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
7.5971 -6.2641 -14.6855 0.7798 -0.1830 -0.5987
16.0776 4.2731 -1.7752 0.6255 -0.1527 0.7652
-10.6268 5.1883 14.5678 -0.8818 0.2081 0.4232
4.4275 7.7764 10.5435 -0.2136 0.0463 0.9758
-15.6665 -4.6411 0.9321 -0.5816 0.1424 -0.8009
4.6095 2.8493 -18.7322 0.7473 0.6415 -0.1731
-9.8239 -7.9993 8.5159 -0.5877 -0.4998 -0.6363
10.0929 8.5258 -3.7379 0.4434 0.3751 0.8141
-7.1382 2.3474 -15.0615 0.2007 0.8517 -0.4841
-13.0253 6.6386 -1.2145 -0.4786 0.8780 0.0092
14.3030 -5.1516 2.6528 0.4719 -0.8640 0.1753
1.0035 -5.6242 15.6709 -0.4281 -0.9006 0.0757

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.838
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6025
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.838
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.210
_diffrn_reflns_theta_min         3.027
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.8(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.838
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -78.00   6.00   0.50    9.89    --   -6.81 -58.00-155.00  168
  2  ω    -14.00  65.00   0.50    9.89    --   -6.81  58.00 -15.00  158
  3  ω    -17.00  35.00   0.50    9.89    --    6.18 -99.00 -60.00  104
  4  ω     -4.00  21.00   0.50    9.89    --    6.18 -99.00-180.00   50
  5  ω      1.00  33.00   0.50    9.89    --    6.18 -99.00  90.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0368767000
_diffrn_orient_matrix_UB_12      -0.0055289000
_diffrn_orient_matrix_UB_13      -0.0316621000
_diffrn_orient_matrix_UB_21      -0.0306308000
_diffrn_orient_matrix_UB_22      0.0663589000
_diffrn_orient_matrix_UB_23      -0.0316902000
_diffrn_orient_matrix_UB_31      0.0321653000
_diffrn_orient_matrix_UB_32      0.0695672000
_diffrn_orient_matrix_UB_33      0.0277365000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1548
_reflns_number_total             1706
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-ac5-018 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-018 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1706
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0332
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0658P)²+0.2329P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0944
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O3(H3A,H3B), O4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C1(H1), C3(H3)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ni1 Ni 0.5000 0.60233(3) 0.2500 0.01574(12) Uani 1 2 d S T P . .
O1 O 0.60723(12) 0.87429(19) 0.67043(10) 0.0288(3) Uani 1 1 d . . . . .
O2 O 0.72209(11) 1.08875(16) 0.64583(10) 0.0248(3) Uani 1 1 d . . . . .
O3 O 0.36004(11) 0.58940(16) 0.30210(10) 0.0234(3) Uani 1 1 d . . . . .
H3A H 0.3109 0.5354 0.2595 0.035 Uiso 1 1 d R U . . .
H3B H 0.3353 0.6959 0.3055 0.035 Uiso 1 1 d R U . . .
O4 O 0.44576(12) 0.39950(16) 0.14509(11) 0.0271(3) Uani 1 1 d . . . . .
H4A H 0.3845 0.3577 0.1520 0.041 Uiso 1 1 d R U . . .
H4B H 0.4887 0.3079 0.1569 0.041 Uiso 1 1 d R U . . .
N1 N 0.56390(12) 0.78680(19) 0.35979(10) 0.0203(3) Uani 1 1 d . . . . .
N2 N 0.62628(13) 0.9310(2) 0.34904(11) 0.0237(3) Uani 1 1 d . . . . .
H2 H 0.6368 0.9679 0.2930 0.028 Uiso 1 1 calc R U . . .
C1 C 0.66940(14) 1.0090(2) 0.43607(12) 0.0232(3) Uani 1 1 d . . . . .
H1 H 0.7152 1.1095 0.4461 0.028 Uiso 1 1 calc R U . . .
C2 C 0.63400(14) 0.9140(2) 0.50856(12) 0.0191(3) Uani 1 1 d . . . . .
C3 C 0.56825(14) 0.7750(2) 0.45687(11) 0.0216(3) Uani 1 1 d . . . . .
H3 H 0.5328 0.6874 0.4862 0.026 Uiso 1 1 calc R U . . .
C4 C 0.65535(13) 0.9598(2) 0.61514(11) 0.0198(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O3 2.0569(13) . ?
Ni1 O3 2.0570(13) 2_655 ?
Ni1 O4 2.0858(13) 2_655 ?
Ni1 O4 2.0858(13) . ?
Ni1 N1 2.0593(13) 2_655 ?
Ni1 N1 2.0593(13) . ?
O1 C4 1.250(2) . ?
O2 C4 1.276(2) . ?
O3 H3A 0.8501 . ?
O3 H3B 0.8500 . ?
O4 H4A 0.8572 . ?
O4 H4B 0.8574 . ?
N1 N2 1.3508(19) . ?
N1 C3 1.3332(19) . ?
N2 H2 0.8600 . ?
N2 C1 1.332(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.378(2) . ?
C2 C3 1.406(2) . ?
C2 C4 1.475(2) . ?
C3 H3 0.9300 . ?

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
O3 Ni1 O3 174.69(6) . 2_655 ?
O3 Ni1 O4 83.98(5) . 2_655 ?
O3 Ni1 O4 92.21(5) 2_655 2_655 ?
O3 Ni1 O4 92.21(5) . . ?
O3 Ni1 O4 83.98(5) 2_655 . ?
O3 Ni1 N1 93.75(5) . 2_655 ?
O3 Ni1 N1 89.75(5) . . ?
O3 Ni1 N1 93.75(5) 2_655 . ?
O3 Ni1 N1 89.75(5) 2_655 2_655 ?
O4 Ni1 O4 88.49(8) . 2_655 ?
N1 Ni1 O4 87.10(6) . 2_655 ?
N1 Ni1 O4 87.10(6) 2_655 . ?
N1 Ni1 O4 174.95(5) 2_655 2_655 ?
N1 Ni1 O4 174.96(5) . . ?
N1 Ni1 N1 97.42(8) 2_655 . ?
Ni1 O3 H3A 109.2 . . ?
Ni1 O3 H3B 109.4 . . ?
H3A O3 H3B 104.5 . . ?
Ni1 O4 H4A 109.9 . . ?
Ni1 O4 H4B 109.8 . . ?
H4A O4 H4B 104.1 . . ?
N2 N1 Ni1 125.31(10) . . ?
C3 N1 Ni1 128.17(12) . . ?
C3 N1 N2 105.72(13) . . ?
N1 N2 H2 124.2 . . ?
C1 N2 N1 111.60(13) . . ?
C1 N2 H2 124.2 . . ?
N2 C1 H1 126.1 . . ?
N2 C1 C2 107.71(15) . . ?
C2 C1 H1 126.1 . . ?
C1 C2 C3 104.61(14) . . ?
C1 C2 C4 126.50(15) . . ?
C3 C2 C4 128.75(15) . . ?
N1 C3 C2 110.36(14) . . ?
N1 C3 H3 124.8 . . ?
C2 C3 H3 124.8 . . ?
O1 C4 O2 123.23(15) . . ?
O1 C4 C2 119.50(15) . . ?
O2 C4 C2 117.26(15) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.968
_oxdiff_exptl_absorpt_empirical_full_min 0.571
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: water'
####################################################################### 
# 
# 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_threeD_cupzca2_run63
_database_code_depnum_ccdc_archive 'CCDC 2515271'
loop_
_audit_author_name
_audit_author_address
'Takayuki Ishida'
;The University of ElectroCommunications
Japan
;
_audit_update_record             
;
2025-12-11 deposited with the CCDC.	2026-05-19 downloaded from the CCDC.
;
_audit_creation_date             2025-10-28
_audit_creation_method           
;
Olex2 1.5-ac5-018
(compiled 2021.09.08 svn.r13c46975 for Rigaku Oxford Diffraction, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            'Cupper(II) 1H-pyrazole-4-carboxylate'
_chemical_name_systematic        3D-[Cu(pzca)2]n
_chemical_formula_moiety         'C8 H6 Cu N4 O4'
_chemical_formula_sum            'C8 H6 Cu N4 O4'
_chemical_formula_weight         285.71
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C10 N2 O6 Cu'
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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   13.3874(6)
_cell_length_b                   5.1261(2)
_cell_length_c                   16.4555(7)
_cell_angle_alpha                90
_cell_angle_beta                 113.109(5)
_cell_angle_gamma                90
_cell_volume                     1038.65(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7606
_cell_measurement_temperature    300.0(5)
_cell_measurement_theta_max      31.4130
_cell_measurement_theta_min      2.4930
_shelx_estimated_absorpt_T_max   0.820
_shelx_estimated_absorpt_T_min   0.780
_exptl_absorpt_coefficient_mu    2.112
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.105a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             572
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-17 1 17 0.0371
17 -1 -17 0.0716
-1 7 0 0.0481
0 -7 0 0.0971
-7 0 23 0.0399
6 0 -23 0.0592
-19 0 8 0.0424
19 -1 -9 0.0789
12 6 -1 0.0456
-12 -6 1 0.0663
-8 7 0 0.0375
8 -7 -2 0.0922
2 0 -22 0.0553
-3 0 22 0.0387
-14 0 -8 0.0622
14 0 8 0.0706
8 4 12 0.0448
-7 -4 -13 0.0771
-13 5 3 0.0332
12 -6 -4 0.0844
12 3 -20 0.0649
-12 -3 20 0.0557

_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.098
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-16.8877 0.9702 17.2276 0.8052 -0.0169 0.5928
16.8989 -0.9330 -17.2401 -0.8082 0.0170 -0.5886
-0.5510 7.2254 0.3580 -0.4544 0.0154 0.8907
0.2627 -7.2278 -0.0633 0.4694 -0.0158 -0.8829
-6.6744 0.2108 23.1714 0.6389 0.6782 0.3630
6.4918 -0.0149 -23.1698 -0.6460 -0.6855 -0.3358
-18.8471 -0.2332 8.3560 0.7803 -0.4787 0.4024
18.8131 -0.5505 -8.8734 -0.7371 0.4528 -0.5016
11.6056 5.5252 -1.4876 -0.7681 0.4663 0.4389
-11.6056 -5.5252 1.4876 0.7681 -0.4663 -0.4389
-7.6438 6.5040 0.2125 -0.1809 -0.3047 0.9351
7.9132 -6.5401 -2.2027 0.1370 0.2331 -0.9628
2.2951 0.1740 -22.2828 -0.5066 -0.8321 -0.2258
-2.7212 0.1847 22.4230 0.4992 0.8204 0.2787
-13.5280 -0.0660 -8.3468 0.2822 -0.9442 0.1699
13.8637 -0.3119 7.7566 -0.2792 0.9329 -0.2275
7.6312 3.7207 12.4473 -0.2571 0.8694 0.4220
-7.0144 -3.9671 -12.5907 0.2508 -0.8491 -0.4649
-13.0071 5.1067 2.8366 0.1340 -0.4352 0.8903
11.9873 -5.5643 -4.4169 -0.1007 0.3226 -0.9412
11.9919 3.0247 -19.6308 -0.9577 -0.2853 -0.0378
-12.0292 -2.9940 19.6656 0.9575 0.2852 0.0426

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.863
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11915
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.191
_diffrn_reflns_theta_min         2.509
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300.0(5)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  -2.00   0.50    2.00    --  -12.39  57.00  60.00   66
  2  ω     36.00  61.00   0.50    2.00    --  -12.39  57.00  60.00   50
  3  ω     15.00  47.00   0.50    2.00    --  -12.39  57.00 -30.00   64
  4  ω    -14.00  12.00   0.50    2.00    --  -12.39  57.00 -30.00   52
  5  ω    -56.00 -29.00   0.50    2.00    --  -12.39 112.00 -67.00   54
  6  ω     -3.00  85.00   0.50    2.00    --   11.53  57.00-120.00  176
  7  ω     12.00  40.00   0.50    2.00    --   11.53-112.00-161.00   56
  8  ω    -37.00  16.00   0.50    2.00    --  -12.39 -77.00 -90.00  106
  9  ω    -62.00  41.00   0.50    2.00    --   11.53 -77.00 120.00  206
 10  ω    -86.00 -60.00   0.50    2.00    --  -12.39 -77.00 -90.00   52
 11  ω    -82.00 -56.00   0.50    2.00    --  -12.39-178.00 -90.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0322030000
_diffrn_orient_matrix_UB_12      -0.0662776000
_diffrn_orient_matrix_UB_13      0.0189017000
_diffrn_orient_matrix_UB_21      0.0439294000
_diffrn_orient_matrix_UB_22      0.0034088000
_diffrn_orient_matrix_UB_23      0.0418921000
_diffrn_orient_matrix_UB_31      -0.0187984000
_diffrn_orient_matrix_UB_32      0.1213831000
_diffrn_orient_matrix_UB_33      0.0091474000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2429
_reflns_number_total             2916
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 42.72a 64-bit (release 07-10-2022))'
_computing_data_reduction        'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac5-018 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-018 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2916
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0315
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0407P)²+1.0252P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0901
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4), C1(H1), C3(H3), C5(H5), C7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 Cu 0.0000 0.0000 0.5000 0.02122(10) Uani 1 2 d S . P . .
Cu2 Cu 0.0000 0.0000 1.0000 0.02184(10) Uani 1 2 d S . P . .
O1 O 0.01944(12) 0.1555(3) 0.90001(9) 0.0279(3) Uani 1 1 d . . . . .
O2 O -0.06670(15) -0.2020(4) 0.82979(11) 0.0429(4) Uani 1 1 d . . . . .
O3 O 0.12443(12) 0.2146(3) 0.50514(10) 0.0270(3) Uani 1 1 d . . . . .
O4 O 0.12250(13) 0.6090(3) 0.56347(10) 0.0294(3) Uani 1 1 d . . . . .
N1 N 0.01268(14) 0.0906(3) 0.62162(11) 0.0247(3) Uani 1 1 d . . . . .
N2 N 0.05971(16) 0.3079(3) 0.66631(11) 0.0311(4) Uani 1 1 d . . . . .
H2 H 0.0881 0.4281 0.6458 0.037 Uiso 1 1 calc R U . . .
N3 N 0.37392(14) 0.7677(3) 0.47737(11) 0.0256(3) Uani 1 1 d . . . . .
N4 N 0.35587(15) 0.5508(4) 0.42655(12) 0.0267(4) Uani 1 1 d . . . . .
H4 H 0.3914 0.5112 0.3946 0.032 Uiso 1 1 calc R U . . .
C1 C 0.0567(2) 0.3135(4) 0.74647(14) 0.0338(5) Uani 1 1 d . . . . .
H1 H 0.0844 0.4444 0.7885 0.041 Uiso 1 1 calc R U . . .
C2 C 0.00492(16) 0.0891(5) 0.75542(12) 0.0258(4) Uani 1 1 d . . . . .
C3 C -0.02128(18) -0.0431(4) 0.67571(14) 0.0266(4) Uani 1 1 d . . . . .
H3 H -0.0574 -0.2023 0.6621 0.032 Uiso 1 1 calc R U . . .
C4 C -0.01762(18) 0.0036(4) 0.83245(14) 0.0271(4) Uani 1 1 d . . . . .
C5 C 0.30161(17) 0.7585(4) 0.51469(13) 0.0262(4) Uani 1 1 d . . . . .
H5 H 0.2947 0.8845 0.5528 0.031 Uiso 1 1 calc R U . . .
C6 C 0.23815(15) 0.5352(4) 0.48880(13) 0.0222(4) Uani 1 1 d . . . . .
C7 C 0.27588(17) 0.4062(4) 0.43236(14) 0.0270(4) Uani 1 1 d . . . . .
H7 H 0.2503 0.2484 0.4039 0.032 Uiso 1 1 calc R U . . .
C8 C 0.15448(16) 0.4495(4) 0.52135(13) 0.0213(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O3 1.9700(13) 3_556 ?
Cu1 O3 1.9700(13) . ?
Cu1 N1 1.9957(15) . ?
Cu1 N1 1.9957(15) 3_556 ?
Cu2 O1 1.9357(13) 3_557 ?
Cu2 O1 1.9357(13) . ?
Cu2 O2 2.7841(18) 3_557 ?
Cu2 O2 2.7841(18) . ?
Cu2 N3 1.9781(16) 2_546 ?
Cu2 N3 1.9781(16) 4_566 ?
O1 C4 1.287(3) . ?
O2 C4 1.234(3) . ?
O3 C8 1.264(2) . ?
O4 C8 1.251(2) . ?
N1 N2 1.347(2) . ?
N1 C3 1.337(2) . ?
N2 C1 1.336(2) . ?
N3 Cu2 1.9781(16) 2_566 ?
N3 N4 1.355(2) . ?
N3 C5 1.335(2) . ?
N4 C7 1.336(3) . ?
C1 C2 1.381(3) . ?
C2 C3 1.393(3) . ?
C2 C4 1.480(2) . ?
C5 C6 1.389(3) . ?
C6 C7 1.387(3) . ?
C6 C8 1.485(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
O3 Cu1 O3 180.0 3_556 . ?
O3 Cu1 N1 84.88(6) 3_556 . ?
O3 Cu1 N1 95.12(6) . . ?
O3 Cu1 N1 95.12(6) 3_556 3_556 ?
O3 Cu1 N1 84.88(6) . 3_556 ?
N1 Cu1 N1 180.0 3_556 . ?
O1 Cu2 O1 180.0 . 3_557 ?
O1 Cu2 O2 52.78(6) 3_557 3_557 ?
O1 Cu2 O2 127.22(6) . 3_557 ?
O1 Cu2 O2 127.22(6) 3_557 . ?
O1 Cu2 O2 52.78(6) . . ?
O1 Cu2 N3 91.06(6) 3_557 4_566 ?
O1 Cu2 N3 88.94(6) . 4_566 ?
O1 Cu2 N3 88.94(6) 3_557 2_546 ?
O1 Cu2 N3 91.06(6) . 2_546 ?
O2 Cu2 O2 180.0 . 3_557 ?
N3 Cu2 O2 83.02(7) 2_546 . ?
N3 Cu2 O2 96.98(7) 2_546 3_557 ?
N3 Cu2 O2 96.98(7) 4_566 . ?
N3 Cu2 O2 83.02(7) 4_566 3_557 ?
N3 Cu2 N3 180.00(11) 4_566 2_546 ?
C4 O1 Cu2 110.50(13) . . ?
C4 O2 Cu2 71.97(13) . . ?
C8 O3 Cu1 137.26(13) . . ?
N2 N1 Cu1 125.27(12) . . ?
C3 N1 Cu1 129.13(15) . . ?
C3 N1 N2 105.59(16) . . ?
C1 N2 N1 111.60(17) . . ?
N4 N3 Cu2 122.86(12) . 2_566 ?
C5 N3 Cu2 130.81(14) . 2_566 ?
C5 N3 N4 105.62(16) . . ?
C7 N4 N3 111.40(16) . . ?
N2 C1 C2 107.37(18) . . ?
C1 C2 C3 104.85(16) . . ?
C1 C2 C4 128.16(19) . . ?
C3 C2 C4 127.0(2) . . ?
N1 C3 C2 110.59(19) . . ?
O1 C4 C2 114.94(19) . . ?
O2 C4 O1 124.55(18) . . ?
O2 C4 C2 120.5(2) . . ?
N3 C5 C6 110.75(17) . . ?
C5 C6 C8 126.18(17) . . ?
C7 C6 C5 105.01(16) . . ?
C7 C6 C8 128.66(18) . . ?
N4 C7 C6 107.21(17) . . ?
O3 C8 C6 115.37(17) . . ?
O4 C8 O3 126.13(17) . . ?
O4 C8 C6 118.47(17) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.195
_oxdiff_exptl_absorpt_empirical_full_min 0.840
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: water'
_exptl_crystal_preparation       'Magnetic properties'
