# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

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

data_nibpecn4_cmpd1
_database_code_depnum_ccdc_archive 'CCDC 2341512'
loop_
_audit_author_name
_audit_author_address
'Valoise Brenda Nguepmeni Eloundou'
;University of Dschang
Cameroon
;
_audit_update_record             
;
2024-06-20 deposited with the CCDC.	2024-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7.99 H8 N2.99 Ni O, H2 O'
_chemical_formula_sum            'C8 H10 N3 Ni O2'
_chemical_formula_weight         238.90

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.3253(13)
_cell_length_b                   9.2032(18)
_cell_length_c                   10.202(2)
_cell_angle_alpha                64.48(3)
_cell_angle_beta                 74.18(3)
_cell_angle_gamma                78.74(3)
_cell_volume                     513.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6916
_cell_measurement_theta_min      2.264
_cell_measurement_theta_max      25.666

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear light violet'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_F_000             246
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    1.866
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6504
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   multi-scan
_exptl_absorpt_special_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0749 before and 0.0639 after correction.
The Ratio of minimum to maximum transmission is 0.8722.
The λ/2 correction factor is Not present.
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30727
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.264
_diffrn_reflns_theta_max         28.310
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2563
_reflns_number_gt                1845
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0350P)²+0.5151P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2563
_refine_ls_number_parameters     153
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0848
_refine_ls_wR_factor_gt          0.0763
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.500000 0.500000 0.000000 0.01203(13) Uani 1 2 d S . P . .
Ni2 Ni 0.000000 1.000000 0.000000 0.01452(13) Uani 1 2 d S . P . .
N3 N 0.6108(4) 0.5066(3) 0.1760(2) 0.0169(5) Uani 1 1 d . . . . .
O1 O 0.2447(4) 0.3590(3) 0.1527(2) 0.0324(5) Uani 1 1 d D . . . .
N2 N 0.2906(4) 0.7033(3) -0.0098(3) 0.0200(5) Uani 1 1 d . . . . .
C6 C 0.6308(4) 0.6471(4) 0.1802(3) 0.0220(6) Uani 1 1 d . . . . .
H6 H 0.588459 0.745243 0.104333 0.026 Uiso 1 1 calc R U . . .
C3 C 0.6687(4) 0.3700(4) 0.2859(3) 0.0214(6) Uani 1 1 d . . . . .
H3 H 0.654249 0.269351 0.285477 0.026 Uiso 1 1 calc R U . . .
C2 C 0.1783(4) 0.8169(3) -0.0068(3) 0.0191(6) Uani 1 1 d . . . . .
C5 C 0.7731(4) 0.5136(4) 0.4022(3) 0.0246(7) Uani 1 1 d . . . . .
C7 C 0.7103(4) 0.6550(4) 0.2903(3) 0.0258(6) Uani 1 1 d . . . . .
H7 H 0.721755 0.756906 0.289189 0.031 Uiso 1 1 calc R U . . .
C4 C 0.7480(5) 0.3693(4) 0.3991(3) 0.0262(7) Uani 1 1 d . . . . .
H4 H 0.785609 0.269565 0.475206 0.031 Uiso 1 1 calc R U . . .
C8 C 0.8728(4) 0.5162(5) 0.5194(3) 0.0310(7) Uani 1 1 d . . . . .
H8A H 0.812648 0.432636 0.617326 0.037 Uiso 1 1 calc R U . . .
H8B H 0.833687 0.622910 0.525707 0.037 Uiso 1 1 calc R U . . .
C1B C 0.090(3) 0.975(2) 0.1625(18) 0.018(4) Uiso 0.33 1 d . . P A 2
N1B N 0.153(2) 0.9622(13) 0.2666(12) 0.033(2) Uiso 0.33 1 d . . P A 2
O3 O 0.3108(4) 0.0758(3) 0.4408(3) 0.0440(6) Uani 1 1 d DG . . . .
N1A N 0.0636(12) 0.9426(8) 0.3029(8) 0.0132(15) Uiso 0.33 1 d . . P A 1
N1C N 0.2282(13) 0.9854(9) 0.2318(8) 0.0145(17) Uiso 0.33 1 d . . P A 3
C1A C 0.044(2) 0.9626(15) 0.1893(13) 0.017(3) Uiso 0.33 1 d . . P A 1
C1C C 0.1442(18) 0.9905(13) 0.1455(12) 0.010(3) Uiso 0.33 1 d . . P A 3
H1A H 0.196(4) 0.288(3) 0.120(3) 0.015 Uiso 1 1 d D U . . .
H1B H 0.274(4) 0.288(3) 0.253(2) 0.015 Uiso 1 1 d D U . . .
H3A H 0.164(7) 0.054(10) 0.519(6) 0.23(4) Uiso 1 1 d D . . . .
H3B H 0.305(10) 0.022(7) 0.387(6) 0.14(2) Uiso 1 1 d 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 N2 2.051(2) 2_665 ?
Ni1 N2 2.051(2) . ?
Ni1 O1 2.103(2) . ?
Ni1 O1 2.103(2) 2_665 ?
Ni1 N3 2.124(2) 2_665 ?
Ni1 N3 2.125(2) . ?
Ni2 C1B 1.807(16) 2_575 ?
Ni2 C1B 1.807(16) . ?
Ni2 C2 1.852(3) 2_575 ?
Ni2 C2 1.852(3) . ?
Ni2 C1A 1.900(12) 2_575 ?
Ni2 C1A 1.900(12) . ?
Ni2 C1C 1.907(10) . ?
Ni2 C1C 1.907(10) 2_575 ?
N3 C3 1.342(4) . ?
N3 C6 1.344(4) . ?
O1 H1A 0.980(17) . ?
O1 H1B 0.997(17) . ?
N2 C2 1.151(4) . ?
C6 C7 1.383(4) . ?
C6 H6 0.9500 . ?
C3 C4 1.377(4) . ?
C3 H3 0.9500 . ?
C5 C4 1.383(4) . ?
C5 C7 1.386(4) . ?
C5 C8 1.506(4) . ?
C7 H7 0.9500 . ?
C4 H4 0.9500 . ?
C8 C8 1.549(6) 2_766 ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C1B N1B 1.186(19) . ?
O3 H3A 1.037(18) . ?
O3 H3B 0.896(19) . ?
N1A C1A 1.130(14) . ?
N1C C1C 1.127(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ni1 N2 180.0 2_665 . ?
N2 Ni1 O1 91.24(9) 2_665 . ?
N2 Ni1 O1 88.76(9) . . ?
N2 Ni1 O1 88.76(9) 2_665 2_665 ?
N2 Ni1 O1 91.24(9) . 2_665 ?
O1 Ni1 O1 180.0 . 2_665 ?
N2 Ni1 N3 89.70(9) 2_665 2_665 ?
N2 Ni1 N3 90.30(9) . 2_665 ?
O1 Ni1 N3 89.16(9) . 2_665 ?
O1 Ni1 N3 90.84(9) 2_665 2_665 ?
N2 Ni1 N3 90.30(9) 2_665 . ?
N2 Ni1 N3 89.70(9) . . ?
O1 Ni1 N3 90.84(9) . . ?
O1 Ni1 N3 89.16(9) 2_665 . ?
N3 Ni1 N3 180.0 2_665 . ?
C1B Ni2 C1B 180.0 2_575 . ?
C1B Ni2 C2 89.6(5) 2_575 . ?
C1B Ni2 C2 90.4(5) . . ?
C2 Ni2 C2 180.00(18) 2_575 . ?
C2 Ni2 C1A 93.4(4) 2_575 2_575 ?
C2 Ni2 C1A 86.6(4) . 2_575 ?
C2 Ni2 C1A 86.6(4) 2_575 . ?
C2 Ni2 C1A 93.4(4) . . ?
C1A Ni2 C1A 180.0 2_575 . ?
C2 Ni2 C1C 91.9(3) 2_575 . ?
C2 Ni2 C1C 88.1(3) . . ?
C1B Ni2 C1C 10.8(7) 2_575 2_575 ?
C1B Ni2 C1C 169.2(7) . 2_575 ?
C2 Ni2 C1C 88.1(3) 2_575 2_575 ?
C2 Ni2 C1C 91.9(3) . 2_575 ?
C1A Ni2 C1C 20.9(6) 2_575 2_575 ?
C1A Ni2 C1C 159.1(6) . 2_575 ?
C1C Ni2 C1C 180.0(5) . 2_575 ?
C3 N3 C6 117.2(2) . . ?
C3 N3 Ni1 121.16(19) . . ?
C6 N3 Ni1 121.57(18) . . ?
Ni1 O1 H1A 115.1(16) . . ?
Ni1 O1 H1B 116.2(16) . . ?
H1A O1 H1B 105(2) . . ?
C2 N2 Ni1 175.1(2) . . ?
N3 C6 C7 122.8(3) . . ?
N3 C6 H6 118.6 . . ?
C7 C6 H6 118.6 . . ?
N3 C3 C4 122.9(3) . . ?
N3 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
N2 C2 Ni2 179.1(2) . . ?
C4 C5 C7 117.3(3) . . ?
C4 C5 C8 121.1(3) . . ?
C7 C5 C8 121.6(3) . . ?
C6 C7 C5 119.8(3) . . ?
C6 C7 H7 120.1 . . ?
C5 C7 H7 120.1 . . ?
C3 C4 C5 120.0(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C5 C8 C8 110.2(3) . 2_766 ?
C5 C8 H8A 109.6 . . ?
C8 C8 H8A 109.6 2_766 . ?
C5 C8 H8B 109.6 . . ?
C8 C8 H8B 109.6 2_766 . ?
H8A C8 H8B 108.1 . . ?
N1B C1B Ni2 178.1(17) . . ?
H3A O3 H3B 103(3) . . ?
N1A C1A Ni2 177.7(11) . . ?
N1C C1C Ni2 179.6(10) . . ?

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
C3 N3 C6 C7 1.0(4) . . . . ?
Ni1 N3 C6 C7 -177.5(2) . . . . ?
C6 N3 C3 C4 -0.7(4) . . . . ?
Ni1 N3 C3 C4 177.8(2) . . . . ?
N3 C6 C7 C5 0.0(4) . . . . ?
C4 C5 C7 C6 -1.3(4) . . . . ?
C8 C5 C7 C6 176.4(2) . . . . ?
N3 C3 C4 C5 -0.6(4) . . . . ?
C7 C5 C4 C3 1.6(4) . . . . ?
C8 C5 C4 C3 -176.1(3) . . . . ?
C4 C5 C8 C8 77.9(4) . . . 2_766 ?
C7 C5 C8 C8 -99.7(4) . . . 2_766 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C6 H6 N2 0.95 2.63 3.103(4) 111.2 . yes
C3 H3 N2 0.95 2.64 3.102(4) 110.3 2_665 yes
C4 H4 N1B^b 0.95 2.65 3.574(11) 164.1 2_666 yes
C4 H4 N1A^a 0.95 2.55 3.467(8) 163.0 2_666 yes
O1 H1A N1C^c 0.980(17) 2.50(3) 3.192(8) 127(2) 1_545 yes
O1 H1B O3 0.997(17) 2.091(19) 3.041(4) 159(2) . yes
O3 H3A N1B^b 1.037(18) 2.50(3) 3.518(13) 166(6) 2_566 yes
O3 H3A N1A^a 1.037(18) 1.99(3) 2.979(8) 158(6) 2_566 yes
O3 H3B N1B^b 0.896(19) 2.04(3) 2.865(10) 153(6) 1_545 yes
O3 H3B N1A^a 0.896(19) 2.30(4) 3.059(7) 143(5) 1_545 yes
O3 H3B N1C^c 0.896(19) 1.95(3) 2.796(8) 158(6) 1_545 yes

_refine_diff_density_max         0.578
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.094



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: water, ethanol'
####################################################################### 
# 
# 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_cubpecn4_cmpd2
_database_code_depnum_ccdc_archive 'CCDC 2341513'
loop_
_audit_author_name
_audit_author_address
'Valoise Brenda Nguepmeni Eloundou'
;University of Dschang
Cameroon
;
_audit_update_record             
;
2024-06-20 deposited with the CCDC.	2024-07-04 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        'C16 H16 Cu N6 Ni O2, C2 O'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H16 Cu N6 Ni O3'
_chemical_formula_weight         486.62

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.9234(5)
_cell_length_b                   9.5597(8)
_cell_length_c                   10.2625(8)
_cell_angle_alpha                114.847(3)
_cell_angle_beta                 96.831(3)
_cell_angle_gamma                95.811(3)
_cell_volume                     516.16(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9941
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      28.3

_exptl_crystal_description       block
_exptl_crystal_colour            'clear bluish blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_F_000             247
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    1.973
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.900
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0749 before and 0.0639 after correction.
The Ratio of minimum to maximum transmission is 0.8722.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38726
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.223
_diffrn_reflns_theta_max         28.301
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2565
_reflns_number_gt                2092
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Mercury 2022.3.0 (Macrae, 2020)'
_computing_publication_material  'PublCIF(Westrip, 2010)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0345P)²+0.8845P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2565
_refine_ls_number_parameters     177
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0882
_refine_ls_wR_factor_gt          0.0827
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.130
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.500000 0.000000 0.500000 0.01286(12) Uani 1 2 d S . P . .
Ni1 Ni 1.000000 0.500000 0.500000 0.01380(12) Uani 1 2 d S . P . .
N3 N 0.4038(3) 0.1789(2) 0.6707(2) 0.0130(4) Uani 1 1 d . . . . .
O1 O 0.2483(4) 0.0192(3) 0.3588(3) 0.0313(5) Uani 1 1 d D . . . .
N2 N 0.7794(4) 0.1881(3) 0.4743(3) 0.0209(5) Uani 1 1 d . . . . .
C4 C 0.3065(4) 0.4355(3) 0.7812(3) 0.0149(5) Uani 1 1 d . . . . .
C7 C 0.2348(4) 0.4093(3) 0.8938(3) 0.0143(5) Uani 1 1 d . . . . .
C6 C 0.2564(4) 0.2658(3) 0.8940(3) 0.0164(5) Uani 1 1 d . . . . .
H6 H 0.213981 0.244293 0.970972 0.020 Uiso 1 1 calc R U . . .
C5 C 0.3399(4) 0.1545(3) 0.7818(3) 0.0158(5) Uani 1 1 d . . . . .
N1 N 1.2829(5) 0.3281(3) 0.2755(3) 0.0348(6) Uani 1 1 d . . . . .
C3 C 0.3895(4) 0.3189(3) 0.6723(3) 0.0138(5) Uani 1 1 d . . . . .
C1 C 1.1766(5) 0.3960(3) 0.3607(3) 0.0209(5) Uani 1 1 d . . . . .
C2 C 0.8608(4) 0.3071(3) 0.4829(3) 0.0169(5) Uani 1 1 d . . . . .
C8 C 0.1302(4) 0.5275(3) 1.0106(3) 0.0167(5) Uani 1 1 d . . . . .
H8A H 0.156634 0.629396 1.006463 0.020 Uiso 1 1 calc R U . . .
H8B H 0.205851 0.542236 1.107902 0.020 Uiso 1 1 calc R U . . .
C10 C 0.675(3) -0.0367(12) 0.9175(10) 0.078(4) Uani 0.5 1 d . . P . .
C9 C 0.466(2) -0.0921(10) 0.9112(9) 0.060(3) Uani 0.5 1 d . . P A .
O2 O 0.858(2) 0.1018(15) 1.0402(14) 0.056(3) Uani 0.25 1 d . . P A 2
O3 O 0.907(2) 0.0033(10) 0.9581(10) 0.039(3) Uani 0.25 1 d . . P A 1
H4 H 0.306(6) 0.527(4) 0.779(4) 0.027(9) Uiso 1 1 d . . . B -1
H3 H 0.436(5) 0.337(4) 0.594(3) 0.018(8) Uiso 1 1 d . . . C -1
H5 H 0.352(6) 0.053(4) 0.780(3) 0.025(8) Uiso 1 1 d . . . . .
H1A H 0.118(6) 0.067(5) 0.403(5) 0.067(14) Uiso 1 1 d D . . . .
H1B H 0.20(3) 0.02(3) 0.271(11) 0.8(2) Uiso 1 1 d 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 O1 2.030(2) . ?
Cu1 O1 2.030(2) 2_656 ?
Cu1 N3 2.058(2) . ?
Cu1 N3 2.058(2) 2_656 ?
Cu1 N2 2.438(2) . ?
Cu1 N2 2.438(2) 2_656 ?
Ni1 C1 1.870(3) 2_766 ?
Ni1 C1 1.870(3) . ?
Ni1 C2 1.870(3) . ?
Ni1 C2 1.870(3) 2_766 ?
N3 C3 1.343(3) . ?
N3 C5 1.344(3) . ?
O1 H1A 0.993(17) . ?
O1 H1B 0.90(2) . ?
N2 C2 1.153(3) . ?
C4 C7 1.385(3) . ?
C4 C3 1.388(3) . ?
C4 H4 0.88(3) . ?
C7 C6 1.391(4) . ?
C7 C8 1.510(3) . ?
C6 C5 1.384(3) . ?
C6 H6 0.9500 . ?
C5 H5 0.97(3) . ?
N1 C1 1.149(4) . ?
C3 H3 0.95(3) . ?
C8 C8 1.537(5) 2_567 ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C10 C9 1.277(18) . ?
C10 O3 1.356(19) . ?
C10 O2 1.580(19) . ?
C10 C9 2.012(13) 2_657 ?
C9 C9 1.889(17) 2_657 ?
O3 O3 1.33(2) 2_757 ?

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 Cu1 O1 180.0 . 2_656 ?
O1 Cu1 N3 89.83(9) . . ?
O1 Cu1 N3 90.17(9) 2_656 . ?
O1 Cu1 N3 90.17(9) . 2_656 ?
O1 Cu1 N3 89.83(9) 2_656 2_656 ?
N3 Cu1 N3 180.0 . 2_656 ?
O1 Cu1 N2 91.84(9) . . ?
O1 Cu1 N2 88.16(9) 2_656 . ?
N3 Cu1 N2 90.10(8) . . ?
N3 Cu1 N2 89.90(8) 2_656 . ?
O1 Cu1 N2 88.16(9) . 2_656 ?
O1 Cu1 N2 91.84(9) 2_656 2_656 ?
N3 Cu1 N2 89.90(8) . 2_656 ?
N3 Cu1 N2 90.10(8) 2_656 2_656 ?
N2 Cu1 N2 180.00(8) . 2_656 ?
C1 Ni1 C1 180.0 2_766 . ?
C1 Ni1 C2 90.57(11) 2_766 . ?
C1 Ni1 C2 89.43(11) . . ?
C1 Ni1 C2 89.43(11) 2_766 2_766 ?
C1 Ni1 C2 90.57(11) . 2_766 ?
C2 Ni1 C2 180.0 . 2_766 ?
C3 N3 C5 117.7(2) . . ?
C3 N3 Cu1 122.39(16) . . ?
C5 N3 Cu1 119.79(17) . . ?
Cu1 O1 H1A 115(3) . . ?
Cu1 O1 H1B 149(6) . . ?
H1A O1 H1B 95(4) . . ?
C2 N2 Cu1 157.6(2) . . ?
C7 C4 C3 119.8(2) . . ?
C7 C4 H4 121(2) . . ?
C3 C4 H4 119(2) . . ?
C4 C7 C6 117.3(2) . . ?
C4 C7 C8 122.4(2) . . ?
C6 C7 C8 120.2(2) . . ?
C5 C6 C7 119.8(2) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
N3 C5 C6 122.6(2) . . ?
N3 C5 H5 117.1(19) . . ?
C6 C5 H5 120.3(19) . . ?
N3 C3 C4 122.6(2) . . ?
N3 C3 H3 117.9(19) . . ?
C4 C3 H3 119.5(19) . . ?
N1 C1 Ni1 177.9(2) . . ?
N2 C2 Ni1 178.4(2) . . ?
C7 C8 C8 110.6(2) . 2_567 ?
C7 C8 H8A 109.5 . . ?
C8 C8 H8A 109.5 2_567 . ?
C7 C8 H8B 109.5 . . ?
C8 C8 H8B 109.5 2_567 . ?
H8A C8 H8B 108.1 . . ?
C9 C10 O3 160.6(9) . . ?
C9 C10 O2 133.4(9) . . ?
C9 C10 C9 65.7(8) . 2_657 ?
O3 C10 C9 107.8(9) . 2_657 ?
C10 C9 C9 76.2(9) . 2_657 ?
C10 C9 C10 114.3(8) . 2_657 ?
C9 C9 C10 38.0(6) 2_657 2_657 ?
O3 O3 C10 145.3(11) 2_757 . ?

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
C3 C4 C7 C6 1.8(4) . . . . ?
C3 C4 C7 C8 -176.4(2) . . . . ?
C4 C7 C6 C5 -2.0(4) . . . . ?
C8 C7 C6 C5 176.2(2) . . . . ?
C3 N3 C5 C6 1.5(4) . . . . ?
Cu1 N3 C5 C6 -174.9(2) . . . . ?
C7 C6 C5 N3 0.4(4) . . . . ?
C5 N3 C3 C4 -1.7(4) . . . . ?
Cu1 N3 C3 C4 174.50(18) . . . . ?
C7 C4 C3 N3 0.1(4) . . . . ?
C4 C7 C8 C8 107.5(3) . . . 2_567 ?
C6 C7 C8 C8 -70.6(4) . . . 2_567 ?
O3 C10 C9 C9 74(3) . . . 2_657 ?
O2 C10 C9 C9 8.6(13) . . . 2_657 ?
O3 C10 C9 C10 74(3) . . . 2_657 ?
O2 C10 C9 C10 8.6(13) . . . 2_657 ?
C9 C10 C9 C10 0.000(1) 2_657 . . 2_657 ?
C9 C10 O3 O3 2(4) . . . 2_757 ?
C9 C10 O3 O3 70(2) 2_657 . . 2_757 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C5 H5 N2 0.97(3) 2.61(3) 3.160(3) 116(2) 2_656 yes
O1 H1A N2 0.993(17) 2.453(19) 3.436(3) 170(4) 1_455 yes
O1 H1B O3^a 0.90(2) 2.28(2) 3.183(10) 174(1) 2_656 yes

_refine_diff_density_max         0.606
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.094



