# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_t
_database_code_depnum_ccdc_archive 'CCDC 2451775'
loop_
_audit_author_name
_audit_author_address
'Lin Junqi'
;Huanggang Normal University
China
;
_audit_update_record             
;
2025-05-16 deposited with the CCDC.	2025-12-09 downloaded from the CCDC.
;
_audit_creation_date             2024-12-18
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_formula_moiety         'C24 H30 N6 Ni, 2(Cl O4), C2 H3 N'
_chemical_formula_sum            'C26 H33 Cl2 N7 Ni O8'
_chemical_formula_weight         701.193
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cl 0.14908 0.15974 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Ni 0.34081 1.11732 12.83760 7.29200 4.44380 2.38000 3.87850 0.25650 12.17630
66.34210 1.03410 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   16.7337(6)
_cell_length_b                   14.1267(4)
_cell_length_c                   13.8407(5)
_cell_angle_alpha                90
_cell_angle_beta                 112.985(1)
_cell_angle_gamma                90
_cell_volume                     3012.07(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.23
_cell_measurement_theta_min      3.01
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6386
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1339 before and 0.0827 after correction.
The Ratio of minimum to maximum transmission is 0.8564.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_description       platy
_exptl_crystal_F_000             1459.622
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_diffrn_reflns_av_R_equivalents  0.1052
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_Laue_measured_fraction_full 0.9837
_diffrn_reflns_Laue_measured_fraction_max 0.9872
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            61263
_diffrn_reflns_point_group_measured_fraction_full 0.9837
_diffrn_reflns_point_group_measured_fraction_max 0.9872
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.96
_diffrn_ambient_temperature      298.00
_diffrn_measured_fraction_theta_full 0.9837
_diffrn_measured_fraction_theta_max 0.9872
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              20
_reflns_limit_h_min              -22
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                5426
_reflns_number_total             7399
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-beta (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5-beta (Bourhis et al., 2015)'
_refine_diff_density_max         0.8482
_refine_diff_density_min         -0.5307
_refine_diff_density_rms         0.0869
_refine_ls_d_res_high            0.7493
_refine_ls_d_res_low             10.4118
_refine_ls_goodness_of_fit_ref   1.0206
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    55
_refine_ls_number_parameters     398
_refine_ls_number_reflns         7399
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0522
_refine_ls_restrained_S_all      1.0206
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0690P)²+2.6393P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1519
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5a,H5b), C6(H6a,H6b), C7(H7a,H7b), C13(H13a,H13b), C14(H14a,H14b),
 C15(H15a,H15b), C21(H21a,H21b), C22(H22a,H22b), C23(H23a,H23b)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C17(H17), C18(H18), C19(H19), C20(H20),
 C25(H25), C26(H26), C27(H27), C28(H28)
2.c Idealised Me refined as rotating group:
 C30(H30a,H30b,H30c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Ni1 Ni 0.28662(2) 0.51822(2) 0.64316(3) 0.03293(12) Uani 1.000000 .
Cl1 Cl 0.46121(5) 0.22712(6) 0.98822(6) 0.0520(2) Uani 1.000000 .
Cl2 Cl -0.00248(6) 0.71506(6) 0.19321(8) 0.0631(2) Uani 1.000000 .
N1 N 0.15997(15) 0.56485(18) 0.55184(19) 0.0419(5) Uani 1.000000 .
N2 N 0.31131(15) 0.66221(16) 0.67875(19) 0.0386(5) Uani 1.000000 .
N3 N 0.24261(16) 0.52004(17) 0.76632(19) 0.0396(5) Uani 1.000000 .
N4 N 0.25984(16) 0.37583(17) 0.64633(19) 0.0412(5) Uani 1.000000 .
N5 N 0.29322(16) 0.52106(17) 0.49572(19) 0.0403(5) Uani 1.000000 .
N6 N 0.1767(3) 0.9586(3) 0.5143(3) 0.0903(12) Uani 1.000000 .
O2 O 0.5378(3) 0.2771(4) 1.0117(3) 0.141(2) Uani 1.000000 .
O3 O 0.3883(3) 0.2852(3) 0.9610(3) 0.1299(17) Uani 1.000000 .
O1 O 0.4676(2) 0.1771(2) 1.0799(3) 0.0917(10) Uani 1.000000 .
O4 O 0.4503(3) 0.1643(3) 0.9044(3) 0.1109(13) Uani 1.000000 .
C5 C 0.1592(2) 0.6702(2) 0.5506(3) 0.0512(8) Uani 1.000000 .
H5a H 0.1238(2) 0.6919(2) 0.4804(3) 0.0615(9) Uiso 1.000000 R
H5b H 0.1328(2) 0.6929(2) 0.5975(3) 0.0615(9) Uiso 1.000000 R
C6 C 0.2504(2) 0.7123(2) 0.5843(3) 0.0489(7) Uani 1.000000 .
H6a H 0.2489(2) 0.7791(2) 0.5999(3) 0.0587(9) Uiso 1.000000 R
H6b H 0.2703(2) 0.7063(2) 0.5275(3) 0.0587(9) Uiso 1.000000 R
C7 C 0.40281(19) 0.6785(2) 0.6952(3) 0.0442(7) Uani 1.000000 .
H7a H 0.40717(19) 0.6873(2) 0.6279(3) 0.0530(8) Uiso 1.000000 R
H7b H 0.42369(19) 0.7356(2) 0.7363(3) 0.0530(8) Uiso 1.000000 R
N7 N 0.41845(15) 0.51040(16) 0.73416(18) 0.0361(5) Uani 1.000000 .
C8 C 0.45852(17) 0.59524(19) 0.7518(2) 0.0362(6) Uani 1.000000 .
C9 C 0.4653(2) 0.4341(2) 0.7822(2) 0.0435(6) Uani 1.000000 .
H9 H 0.4383(2) 0.3752(2) 0.7708(2) 0.0522(8) Uiso 1.000000 R
C10 C 0.5516(2) 0.4402(2) 0.8477(3) 0.0504(7) Uani 1.000000 .
H10 H 0.5820(2) 0.3864(2) 0.8807(3) 0.0605(9) Uiso 1.000000 R
C11 C 0.5925(2) 0.5265(2) 0.8640(3) 0.0502(7) Uani 1.000000 .
H11 H 0.6510(2) 0.5319(2) 0.9072(3) 0.0602(9) Uiso 1.000000 R
C12 C 0.54495(19) 0.6052(2) 0.8147(2) 0.0449(7) Uani 1.000000 .
H12 H 0.57125(19) 0.6643(2) 0.8241(2) 0.0539(8) Uiso 1.000000 R
C13 C 0.2940(2) 0.6840(2) 0.7743(2) 0.0465(7) Uani 1.000000 .
H13a H 0.3378(2) 0.7276(2) 0.8183(2) 0.0558(8) Uiso 1.000000 R
H13b H 0.2380(2) 0.7148(2) 0.7534(2) 0.0558(8) Uiso 1.000000 R
C14 C 0.2945(2) 0.5961(2) 0.8371(2) 0.0452(7) Uani 1.000000 .
H14a H 0.2702(2) 0.6109(2) 0.8886(2) 0.0542(8) Uiso 1.000000 R
H14b H 0.3537(2) 0.5746(2) 0.8742(2) 0.0542(8) Uiso 1.000000 R
C15 C 0.2609(2) 0.4249(2) 0.8138(2) 0.0485(7) Uani 1.000000 .
H15a H 0.3208(2) 0.4217(2) 0.8633(2) 0.0582(9) Uiso 1.000000 R
H15b H 0.2240(2) 0.4131(2) 0.8519(2) 0.0582(9) Uiso 1.000000 R
C16 C 0.24484(19) 0.3502(2) 0.7305(2) 0.0436(6) Uani 1.000000 .
C17 C 0.2521(2) 0.3111(2) 0.5719(3) 0.0501(7) Uani 1.000000 .
H17 H 0.2636(2) 0.3289(2) 0.5140(3) 0.0601(9) Uiso 1.000000 R
C18 C 0.2274(3) 0.2195(2) 0.5793(3) 0.0641(10) Uani 1.000000 .
H18 H 0.2222(3) 0.1758(2) 0.5269(3) 0.0769(12) Uiso 1.000000 R
C19 C 0.2108(3) 0.1934(2) 0.6649(3) 0.0678(11) Uani 1.000000 .
H19 H 0.1933(3) 0.1319(2) 0.6708(3) 0.0814(13) Uiso 1.000000 R
C20 C 0.2201(2) 0.2586(2) 0.7420(3) 0.0563(8) Uani 1.000000 .
H20 H 0.2100(2) 0.2416(2) 0.8012(3) 0.0675(10) Uiso 1.000000 R
C21 C 0.1482(2) 0.5422(2) 0.7232(3) 0.0483(7) Uani 1.000000 .
H21a H 0.1198(2) 0.5030(2) 0.7579(3) 0.0580(9) Uiso 1.000000 R
H21b H 0.1402(2) 0.6079(2) 0.7379(3) 0.0580(9) Uiso 1.000000 R
C22 C 0.10553(19) 0.5254(2) 0.6049(3) 0.0484(7) Uani 1.000000 .
H22a H 0.04880(19) 0.5551(2) 0.5770(3) 0.0580(9) Uiso 1.000000 R
H22b H 0.09764(19) 0.4580(2) 0.5911(3) 0.0580(9) Uiso 1.000000 R
C23 C 0.1377(2) 0.5244(2) 0.4461(2) 0.0484(7) Uani 1.000000 .
H23a H 0.1208(2) 0.4587(2) 0.4455(2) 0.0581(9) Uiso 1.000000 R
H23b H 0.0891(2) 0.5587(2) 0.3955(2) 0.0581(9) Uiso 1.000000 R
C24 C 0.21522(19) 0.5313(2) 0.4161(2) 0.0422(6) Uani 1.000000 .
C25 C 0.2073(2) 0.5446(2) 0.3141(3) 0.0525(8) Uani 1.000000 .
H25 H 0.1529(2) 0.5527(2) 0.2605(3) 0.0630(9) Uiso 1.000000 R
C26 C 0.2808(3) 0.5455(3) 0.2927(3) 0.0571(8) Uani 1.000000 .
H26 H 0.2765(3) 0.5533(3) 0.2241(3) 0.0685(10) Uiso 1.000000 R
C27 C 0.3603(3) 0.5350(3) 0.3728(3) 0.0560(8) Uani 1.000000 .
H27 H 0.4107(3) 0.5359(3) 0.3596(3) 0.0672(10) Uiso 1.000000 R
C28 C 0.3645(2) 0.5229(2) 0.4738(3) 0.0462(7) Uani 1.000000 .
H28 H 0.4185(2) 0.5157(2) 0.5283(3) 0.0554(8) Uiso 1.000000 R
C29 C 0.1067(3) 0.9408(3) 0.4667(3) 0.0653(10) Uani 1.000000 .
C30 C 0.0170(3) 0.9174(4) 0.4049(4) 0.0841(13) Uani 1.000000 .
H30a H 0.0017(8) 0.8606(15) 0.4318(19) 0.126(2) Uiso 1.000000 GR
H30b H -0.0196(3) 0.9684(12) 0.409(2) 0.126(2) Uiso 1.000000 GR
H30c H 0.0094(6) 0.908(3) 0.3331(7) 0.126(2) Uiso 1.000000 GR
O6 O 0.0790(3) 0.7386(3) 0.2707(4) 0.1296(16) Uani 1.000000 .
O7 O -0.0422(4) 0.6540(4) 0.2290(8) 0.251(5) Uani 1.000000 .
O5 O -0.0495(3) 0.7986(3) 0.1568(3) 0.1226(15) Uani 1.000000 .
O8 O 0.0239(6) 0.6727(5) 0.1207(5) 0.218(3) Uani 1.000000 .


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 N1 2.105(2) . ?
Ni1 N2 2.096(2) . ?
Ni1 N3 2.105(2) . ?
Ni1 N4 2.065(2) . ?
Ni1 N5 2.087(2) . ?
Ni1 N7 2.072(2) . ?
Cl1 O2 1.386(4) . ?
Cl1 O3 1.395(3) . ?
Cl1 O1 1.420(3) . ?
Cl1 O4 1.415(3) . ?
Cl2 O6 1.406(4) . ?
Cl2 O7 1.300(5) . ?
Cl2 O5 1.398(4) . ?
Cl2 O8 1.381(5) . ?
N1 C5 1.488(4) . ?
N1 C22 1.484(4) . ?
N1 C23 1.477(4) . ?
N2 C6 1.486(4) . ?
N2 C7 1.476(4) . ?
N2 C13 1.492(4) . ?
N3 C14 1.484(4) . ?
N3 C15 1.475(4) . ?
N3 C21 1.489(4) . ?
N4 C16 1.334(4) . ?
N4 C17 1.345(4) . ?
N5 C24 1.348(4) . ?
N5 C28 1.340(4) . ?
N6 C29 1.125(6) . ?
C5 H5a 0.9700 . ?
C5 H5b 0.9700 . ?
C5 C6 1.532(5) . ?
C6 H6a 0.9700 . ?
C6 H6b 0.9700 . ?
C7 H7a 0.9700 . ?
C7 H7b 0.9700 . ?
C7 C8 1.515(4) . ?
N7 C8 1.348(3) . ?
N7 C9 1.346(4) . ?
C8 C12 1.373(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.376(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.373(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.381(4) . ?
C12 H12 0.9300 . ?
C13 H13a 0.9700 . ?
C13 H13b 0.9700 . ?
C13 C14 1.513(4) . ?
C14 H14a 0.9700 . ?
C14 H14b 0.9700 . ?
C15 H15a 0.9700 . ?
C15 H15b 0.9700 . ?
C15 C16 1.507(4) . ?
C16 C20 1.386(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.374(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.370(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.372(5) . ?
C20 H20 0.9300 . ?
C21 H21a 0.9700 . ?
C21 H21b 0.9700 . ?
C21 C22 1.527(4) . ?
C22 H22a 0.9700 . ?
C22 H22b 0.9700 . ?
C23 H23a 0.9700 . ?
C23 H23b 0.9700 . ?
C23 C24 1.511(4) . ?
C24 C25 1.378(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.373(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.367(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.382(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.446(6) . ?
C30 H30a 0.9600 . ?
C30 H30b 0.9600 . ?
C30 H30c 0.9600 . ?

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 N1 84.10(9) . . ?
N3 Ni1 N1 83.91(10) . . ?
N3 Ni1 N2 84.09(9) . . ?
N4 Ni1 N1 98.14(10) . . ?
N4 Ni1 N2 164.79(10) . . ?
N4 Ni1 N3 81.21(10) . . ?
N5 Ni1 N1 80.34(10) . . ?
N5 Ni1 N2 97.49(9) . . ?
N5 Ni1 N3 163.90(10) . . ?
N5 Ni1 N4 97.72(10) . . ?
N7 Ni1 N1 164.74(9) . . ?
N7 Ni1 N2 81.00(9) . . ?
N7 Ni1 N3 97.73(9) . . ?
N7 Ni1 N4 97.09(9) . . ?
N7 Ni1 N5 98.35(10) . . ?
O3 Cl1 O2 113.3(4) . . ?
O1 Cl1 O2 107.7(2) . . ?
O1 Cl1 O3 106.7(2) . . ?
O4 Cl1 O2 108.8(3) . . ?
O4 Cl1 O3 109.2(3) . . ?
O4 Cl1 O1 111.2(2) . . ?
O7 Cl2 O6 110.8(5) . . ?
O5 Cl2 O6 108.5(2) . . ?
O5 Cl2 O7 113.5(3) . . ?
O8 Cl2 O6 99.6(4) . . ?
O8 Cl2 O7 110.3(5) . . ?
O8 Cl2 O5 113.4(4) . . ?
C5 N1 Ni1 108.80(18) . . ?
C22 N1 Ni1 104.70(18) . . ?
C22 N1 C5 112.1(3) . . ?
C23 N1 Ni1 106.21(18) . . ?
C23 N1 C5 112.2(3) . . ?
C23 N1 C22 112.3(2) . . ?
C6 N2 Ni1 104.53(18) . . ?
C7 N2 Ni1 106.55(17) . . ?
C7 N2 C6 112.1(2) . . ?
C13 N2 Ni1 108.64(17) . . ?
C13 N2 C6 112.2(2) . . ?
C13 N2 C7 112.3(2) . . ?
C14 N3 Ni1 104.12(17) . . ?
C15 N3 Ni1 105.82(18) . . ?
C15 N3 C14 113.6(2) . . ?
C21 N3 Ni1 109.27(18) . . ?
C21 N3 C14 111.6(2) . . ?
C21 N3 C15 111.9(2) . . ?
C16 N4 Ni1 113.5(2) . . ?
C17 N4 Ni1 127.1(2) . . ?
C17 N4 C16 119.3(3) . . ?
C24 N5 Ni1 113.4(2) . . ?
C28 N5 Ni1 127.8(2) . . ?
C28 N5 C24 118.4(3) . . ?
H5a C5 N1 109.12(16) . . ?
H5b C5 N1 109.12(18) . . ?
H5b C5 H5a 107.9 . . ?
C6 C5 N1 112.4(2) . . ?
C6 C5 H5a 109.12(17) . . ?
C6 C5 H5b 109.12(19) . . ?
C5 C6 N2 110.0(3) . . ?
H6a C6 N2 109.65(15) . . ?
H6a C6 C5 109.65(16) . . ?
H6b C6 N2 109.65(17) . . ?
H6b C6 C5 109.65(19) . . ?
H6b C6 H6a 108.2 . . ?
H7a C7 N2 109.54(16) . . ?
H7b C7 N2 109.54(15) . . ?
H7b C7 H7a 108.1 . . ?
C8 C7 N2 110.5(2) . . ?
C8 C7 H7a 109.54(16) . . ?
C8 C7 H7b 109.54(16) . . ?
C8 N7 Ni1 113.50(18) . . ?
C9 N7 Ni1 128.2(2) . . ?
C9 N7 C8 118.0(2) . . ?
N7 C8 C7 115.7(2) . . ?
C12 C8 C7 122.1(3) . . ?
C12 C8 N7 122.1(3) . . ?
H9 C9 N7 118.86(17) . . ?
C10 C9 N7 122.3(3) . . ?
C10 C9 H9 118.86(19) . . ?
H10 C10 C9 120.27(19) . . ?
C11 C10 C9 119.5(3) . . ?
C11 C10 H10 120.27(18) . . ?
H11 C11 C10 120.69(18) . . ?
C12 C11 C10 118.6(3) . . ?
C12 C11 H11 120.69(18) . . ?
C11 C12 C8 119.5(3) . . ?
H12 C12 C8 120.27(17) . . ?
H12 C12 C11 120.27(18) . . ?
H13a C13 N2 109.12(15) . . ?
H13b C13 N2 109.12(15) . . ?
H13b C13 H13a 107.9 . . ?
C14 C13 N2 112.4(2) . . ?
C14 C13 H13a 109.12(16) . . ?
C14 C13 H13b 109.12(17) . . ?
C13 C14 N3 110.1(2) . . ?
H14a C14 N3 109.63(15) . . ?
H14a C14 C13 109.63(16) . . ?
H14b C14 N3 109.63(16) . . ?
H14b C14 C13 109.63(17) . . ?
H14b C14 H14a 108.1 . . ?
H15a C15 N3 109.51(16) . . ?
H15b C15 N3 109.51(16) . . ?
H15b C15 H15a 108.1 . . ?
C16 C15 N3 110.7(2) . . ?
C16 C15 H15a 109.51(17) . . ?
C16 C15 H15b 109.51(17) . . ?
C15 C16 N4 116.1(3) . . ?
C20 C16 N4 121.3(3) . . ?
C20 C16 C15 122.5(3) . . ?
H17 C17 N4 119.14(18) . . ?
C18 C17 N4 121.7(3) . . ?
C18 C17 H17 119.1(2) . . ?
H18 C18 C17 120.5(2) . . ?
C19 C18 C17 119.1(3) . . ?
C19 C18 H18 120.5(2) . . ?
H19 C19 C18 120.2(2) . . ?
C20 C19 C18 119.5(3) . . ?
C20 C19 H19 120.2(2) . . ?
C19 C20 C16 119.1(3) . . ?
H20 C20 C16 120.5(2) . . ?
H20 C20 C19 120.5(2) . . ?
H21a C21 N3 109.20(16) . . ?
H21b C21 N3 109.20(16) . . ?
H21b C21 H21a 107.9 . . ?
C22 C21 N3 112.1(2) . . ?
C22 C21 H21a 109.20(18) . . ?
C22 C21 H21b 109.20(18) . . ?
C21 C22 N1 110.6(2) . . ?
H22a C22 N1 109.53(16) . . ?
H22a C22 C21 109.53(17) . . ?
H22b C22 N1 109.53(16) . . ?
H22b C22 C21 109.53(19) . . ?
H22b C22 H22a 108.1 . . ?
H23a C23 N1 109.74(17) . . ?
H23b C23 N1 109.74(16) . . ?
H23b C23 H23a 108.2 . . ?
C24 C23 N1 109.6(2) . . ?
C24 C23 H23a 109.74(17) . . ?
C24 C23 H23b 109.74(17) . . ?
C23 C24 N5 115.4(3) . . ?
C25 C24 N5 121.9(3) . . ?
C25 C24 C23 122.7(3) . . ?
H25 C25 C24 120.5(2) . . ?
C26 C25 C24 119.1(3) . . ?
C26 C25 H25 120.5(2) . . ?
H26 C26 C25 120.2(2) . . ?
C27 C26 C25 119.6(3) . . ?
C27 C26 H26 120.2(2) . . ?
H27 C27 C26 120.6(2) . . ?
C28 C27 C26 118.9(3) . . ?
C28 C27 H27 120.6(2) . . ?
C27 C28 N5 122.2(3) . . ?
H28 C28 N5 118.90(17) . . ?
H28 C28 C27 118.9(2) . . ?
C30 C29 N6 179.5(5) . . ?
H30a C30 C29 109.5 . . ?
H30b C30 C29 109.5 . . ?
H30b C30 H30a 109.5 . . ?
H30c C30 C29 109.5 . . ?
H30c C30 H30a 109.5 . . ?
H30c C30 H30b 109.5 . . ?

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
Ni1 N1 C5 C6 17.6(2) . . . . ?
Ni1 N1 C22 C21 46.48(19) . . . . ?
Ni1 N1 C23 C24 -41.29(19) . . . . ?
Ni1 N2 C6 C5 47.36(19) . . . . ?
Ni1 N2 C7 C8 -38.06(18) . . . . ?
Ni1 N2 C13 C14 19.39(19) . . . . ?
Ni1 N3 C14 C13 47.56(18) . . . . ?
Ni1 N3 C15 C16 -37.91(18) . . . . ?
Ni1 N3 C21 C22 18.6(2) . . . . ?
Ni1 N4 C16 C15 -7.4(2) . . . . ?
Ni1 N4 C16 C20 175.6(2) . . . . ?
Ni1 N4 C17 C18 -174.9(3) . . . . ?
Ni1 N5 C24 C23 -8.5(2) . . . . ?
Ni1 N5 C24 C25 173.1(2) . . . . ?
Ni1 N5 C28 C27 -172.8(3) . . . . ?
Ni1 N7 C8 C7 -5.1(2) . . . . ?
Ni1 N7 C8 C12 176.7(2) . . . . ?
Ni1 N7 C9 C10 -174.5(3) . . . . ?
N1 C5 C6 N2 -44.7(3) . . . . ?
N1 C22 C21 N3 -44.8(3) . . . . ?
N1 C23 C24 N5 34.3(3) . . . . ?
N1 C23 C24 C25 -147.3(3) . . . . ?
N2 C7 C8 N7 29.9(3) . . . . ?
N2 C7 C8 C12 -151.9(2) . . . . ?
N2 C13 C14 N3 -46.3(3) . . . . ?
N3 C15 C16 N4 31.7(3) . . . . ?
N3 C15 C16 C20 -151.4(3) . . . . ?
N4 C16 C20 C19 -0.2(4) . . . . ?
N4 C17 C18 C19 -0.3(4) . . . . ?
N5 C24 C25 C26 1.3(4) . . . . ?
N5 C28 C27 C26 0.0(4) . . . . ?
C7 C8 N7 C9 179.7(3) . . . . ?
C7 C8 C12 C11 -179.7(3) . . . . ?
N7 C8 C12 C11 -1.6(3) . . . . ?
N7 C9 C10 C11 -1.0(4) . . . . ?
C8 C12 C11 C10 0.4(3) . . . . ?
C9 C10 C11 C12 0.8(4) . . . . ?
C15 C16 C20 C19 -176.9(3) . . . . ?
C16 C20 C19 C18 1.1(4) . . . . ?
C17 C18 C19 C20 -0.9(4) . . . . ?
C23 C24 C25 C26 -176.9(3) . . . . ?
C24 C25 C26 C27 -1.1(4) . . . . ?
C25 C26 C27 C28 0.4(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_T
_database_code_depnum_ccdc_archive 'CCDC 2483757'
loop_
_audit_author_name
_audit_author_address
'Lin Junqi'
;Huanggang Normal University
China
;
_audit_update_record             
;
2025-08-29 deposited with the CCDC.	2025-12-09 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         'C19 H29 N5 Ni O, 2(Cl O4), H2 O'
_chemical_formula_sum            'C19 H31 Cl2 N5 Ni O10'
_chemical_formula_weight         619.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.933(3)
_cell_length_b                   8.9773(17)
_cell_length_c                   17.496(4)
_cell_angle_alpha                90
_cell_angle_beta                 112.996(6)
_cell_angle_gamma                90
_cell_volume                     2592.8(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9367
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      25.59

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_F_000             1288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    1.016
_shelx_estimated_absorpt_T_min   0.757
_shelx_estimated_absorpt_T_max   0.800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6219
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'bruker apexII CCD detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54306
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_av_R_equivalents  0.1065
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.081
_diffrn_reflns_theta_max         26.442
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             5279
_reflns_number_gt                4139
_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_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0738P)²+1.9463P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5279
_refine_ls_number_parameters     339
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1407
_refine_ls_wR_factor_gt          0.1272
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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 0.76472(2) 0.56304(4) 0.54223(2) 0.03356(14) Uani 1 1 d . . . . .
Cl2 Cl 0.53330(5) 0.87982(11) 0.66025(5) 0.0554(2) Uani 1 1 d . . . . .
Cl1 Cl 0.89718(7) 0.39332(12) 0.84537(6) 0.0621(3) Uani 1 1 d . . . . .
O1 O 0.85553(15) 0.4075(3) 0.61035(15) 0.0534(6) Uani 1 1 d . . . . .
H1A H 0.854057 0.328859 0.580366 0.080 Uiso 1 1 d R U . . .
H1B H 0.845258 0.371151 0.651446 0.080 Uiso 1 1 d R U . . .
N1 N 0.69826(15) 0.4799(3) 0.60873(15) 0.0397(6) Uani 1 1 d . . . . .
N2 N 0.68683(15) 0.4229(3) 0.45348(15) 0.0400(6) Uani 1 1 d . . . . .
N5 N 0.81932(16) 0.7356(3) 0.62172(17) 0.0434(6) Uani 1 1 d . . . . .
N4 N 0.68388(16) 0.7309(3) 0.48105(17) 0.0458(6) Uani 1 1 d . . . . .
N3 N 0.81378(16) 0.6009(3) 0.45156(17) 0.0472(7) Uani 1 1 d . . . . .
C1 C 0.65868(18) 0.3545(4) 0.57497(19) 0.0413(7) Uani 1 1 d . . . . .
C7 C 0.7320(2) 0.3725(5) 0.4029(2) 0.0549(9) Uani 1 1 d . . . . .
H7A H 0.695186 0.323292 0.353086 0.066 Uiso 1 1 calc R U . . .
H7B H 0.773303 0.301327 0.434365 0.066 Uiso 1 1 calc R U . . .
C6 C 0.6707(2) 0.2979(4) 0.4993(2) 0.0466(7) Uani 1 1 d . . . . .
H6A H 0.715857 0.228792 0.516180 0.056 Uiso 1 1 calc R U . . .
H6B H 0.622534 0.245067 0.463402 0.056 Uiso 1 1 calc R U . . .
O7 O 0.6133(2) 0.9345(5) 0.6970(2) 0.1058(14) Uani 1 1 d . . . . .
C2 C 0.6122(2) 0.2774(4) 0.6091(2) 0.0533(9) Uani 1 1 d . . . . .
H2 H 0.585631 0.190247 0.584398 0.064 Uiso 1 1 calc R U . . .
O8 O 0.5261(2) 0.7842(5) 0.5925(2) 0.1093(14) Uani 1 1 d . . . . .
C14 C 0.6867(2) 0.8387(4) 0.5455(2) 0.0544(9) Uani 1 1 d . . . . .
H14A H 0.649942 0.806836 0.570872 0.065 Uiso 1 1 calc R U . . .
H14B H 0.668605 0.935225 0.520108 0.065 Uiso 1 1 calc R U . . .
C15 C 0.7706(2) 0.8532(4) 0.6115(2) 0.0477(8) Uani 1 1 d . . . . .
C8 C 0.7708(2) 0.5020(5) 0.3795(2) 0.0609(10) Uani 1 1 d . . . . .
H8A H 0.809066 0.465826 0.357017 0.073 Uiso 1 1 calc R U . . .
H8B H 0.729591 0.559069 0.336391 0.073 Uiso 1 1 calc R U . . .
C19 C 0.8940(2) 0.7398(4) 0.6817(2) 0.0538(9) Uani 1 1 d . . . . .
H19 H 0.927741 0.657775 0.688842 0.065 Uiso 1 1 calc R U . . .
C5 C 0.6905(2) 0.5318(4) 0.6774(2) 0.0513(8) Uani 1 1 d . . . . .
H5 H 0.717376 0.619106 0.701384 0.062 Uiso 1 1 calc R U . . .
C12 C 0.6120(2) 0.5084(4) 0.4044(2) 0.0524(8) Uani 1 1 d . . . . .
H12A H 0.565106 0.446976 0.396574 0.063 Uiso 1 1 calc R U . . .
H12B H 0.611876 0.529613 0.349929 0.063 Uiso 1 1 calc R U . . .
O10 O 0.9198(4) 0.1738(6) 0.5626(2) 0.140(2) Uani 1 1 d G . . . .
H10C H 0.969482 0.148677 0.582809 0.210 Uiso 1 1 d G U . . .
H10D H 0.904297 0.186439 0.510474 0.210 Uiso 1 1 d G U . . .
C3 C 0.6061(2) 0.3311(5) 0.6795(2) 0.0602(10) Uani 1 1 d . . . . .
H3 H 0.576043 0.280017 0.704011 0.072 Uiso 1 1 calc R U . . .
O5 O 0.8567(4) 0.3253(5) 0.7662(2) 0.1375(19) Uani 1 1 d . . . . .
C16 C 0.7964(3) 0.9780(4) 0.6622(3) 0.0634(10) Uani 1 1 d . . . . .
H16 H 0.762135 1.059270 0.654822 0.076 Uiso 1 1 calc R U . . .
C9 C 0.9025(2) 0.5787(5) 0.4806(3) 0.0685(12) Uani 1 1 d . . . . .
H9A H 0.929522 0.637290 0.529601 0.103 Uiso 1 1 calc R U . . .
H9B H 0.920245 0.609238 0.437880 0.103 Uiso 1 1 calc R U . . .
H9C H 0.915072 0.475378 0.493143 0.103 Uiso 1 1 calc R U . . .
C11 C 0.7091(3) 0.7962(5) 0.4171(2) 0.0633(10) Uani 1 1 d . . . . .
H11A H 0.702947 0.903567 0.417049 0.076 Uiso 1 1 calc R U . . .
H11B H 0.673641 0.759476 0.362961 0.076 Uiso 1 1 calc R U . . .
C4 C 0.6447(2) 0.4614(5) 0.7134(2) 0.0619(10) Uani 1 1 d . . . . .
H4 H 0.639904 0.501520 0.760278 0.074 Uiso 1 1 calc R U . . .
C10 C 0.7946(3) 0.7603(5) 0.4309(3) 0.0658(11) Uani 1 1 d . . . . .
H10A H 0.803708 0.784329 0.381193 0.079 Uiso 1 1 calc R U . . .
H10B H 0.830817 0.821251 0.475864 0.079 Uiso 1 1 calc R U . . .
O6 O 0.5186(4) 0.7883(6) 0.7175(3) 0.143(2) Uani 1 1 d . . . . .
O3 O 0.8400(3) 0.4139(5) 0.8808(3) 0.1212(15) Uani 1 1 d . . . . .
C13 C 0.6045(2) 0.6529(4) 0.4447(2) 0.0566(9) Uani 1 1 d . . . . .
H13A H 0.565455 0.716686 0.403659 0.068 Uiso 1 1 calc R U . . .
H13B H 0.584843 0.632880 0.488011 0.068 Uiso 1 1 calc R U . . .
C17 C 0.8728(3) 0.9797(5) 0.7232(3) 0.0711(12) Uani 1 1 d . . . . .
H17 H 0.890864 1.062046 0.757834 0.085 Uiso 1 1 calc R U . . .
C18 C 0.9223(3) 0.8597(5) 0.7328(3) 0.0691(11) Uani 1 1 d . . . . .
H18 H 0.974543 0.859624 0.773547 0.083 Uiso 1 1 calc R U . . .
O2 O 0.9213(4) 0.5326(7) 0.8317(4) 0.171(3) Uani 1 1 d . . . . .
O4 O 0.9522(4) 0.2968(9) 0.8947(4) 0.213(4) Uani 1 1 d . . . . .
O9 O 0.4808(4) 0.9919(6) 0.6344(6) 0.201(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 N5 2.056(3) . ?
Ni1 N2 2.062(3) . ?
Ni1 N4 2.075(3) . ?
Ni1 N1 2.101(3) . ?
Ni1 N3 2.120(3) . ?
Ni1 O1 2.123(2) . ?
Cl2 O9 1.331(5) . ?
Cl2 O6 1.398(4) . ?
Cl2 O7 1.412(3) . ?
Cl2 O8 1.428(4) . ?
Cl1 O4 1.343(5) . ?
Cl1 O2 1.374(5) . ?
Cl1 O3 1.402(4) . ?
Cl1 O5 1.425(4) . ?
O1 H1A 0.8737 . ?
O1 H1B 0.8723 . ?
N1 C1 1.339(4) . ?
N1 C5 1.345(4) . ?
N2 C6 1.471(4) . ?
N2 C7 1.485(4) . ?
N2 C12 1.492(4) . ?
N5 C15 1.337(4) . ?
N5 C19 1.341(4) . ?
N4 C14 1.472(5) . ?
N4 C11 1.482(5) . ?
N4 C13 1.488(4) . ?
N3 C9 1.482(5) . ?
N3 C10 1.483(5) . ?
N3 C8 1.487(5) . ?
C1 C2 1.385(4) . ?
C1 C6 1.511(5) . ?
C7 C8 1.492(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C2 C3 1.368(5) . ?
C2 H2 0.9300 . ?
C14 C15 1.503(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.391(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C19 C18 1.364(5) . ?
C19 H19 0.9300 . ?
C5 C4 1.369(5) . ?
C5 H5 0.9300 . ?
C12 C13 1.508(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
O10 H10C 0.8502 . ?
O10 H10D 0.8504 . ?
C3 C4 1.371(6) . ?
C3 H3 0.9300 . ?
C16 C17 1.369(6) . ?
C16 H16 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C11 C10 1.491(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C4 H4 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C17 C18 1.363(7) . ?
C17 H17 0.9300 . ?
C18 H18 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
N5 Ni1 N2 166.56(11) . . ?
N5 Ni1 N4 81.60(11) . . ?
N2 Ni1 N4 85.62(11) . . ?
N5 Ni1 N1 96.68(10) . . ?
N2 Ni1 N1 80.57(10) . . ?
N4 Ni1 N1 96.35(11) . . ?
N5 Ni1 N3 99.11(11) . . ?
N2 Ni1 N3 83.76(11) . . ?
N4 Ni1 N3 84.74(11) . . ?
N1 Ni1 N3 164.16(11) . . ?
N5 Ni1 O1 93.31(10) . . ?
N2 Ni1 O1 99.59(11) . . ?
N4 Ni1 O1 174.55(11) . . ?
N1 Ni1 O1 86.11(10) . . ?
N3 Ni1 O1 94.23(11) . . ?
O9 Cl2 O6 112.4(5) . . ?
O9 Cl2 O7 110.5(3) . . ?
O6 Cl2 O7 108.7(3) . . ?
O9 Cl2 O8 110.5(4) . . ?
O6 Cl2 O8 105.1(3) . . ?
O7 Cl2 O8 109.4(2) . . ?
O4 Cl1 O2 119.8(5) . . ?
O4 Cl1 O3 106.4(4) . . ?
O2 Cl1 O3 106.9(4) . . ?
O4 Cl1 O5 108.4(4) . . ?
O2 Cl1 O5 107.2(3) . . ?
O3 Cl1 O5 107.6(3) . . ?
Ni1 O1 H1A 111.0 . . ?
Ni1 O1 H1B 110.2 . . ?
H1A O1 H1B 103.1 . . ?
C1 N1 C5 117.6(3) . . ?
C1 N1 Ni1 111.8(2) . . ?
C5 N1 Ni1 130.6(2) . . ?
C6 N2 C7 111.2(3) . . ?
C6 N2 C12 112.5(3) . . ?
C7 N2 C12 113.0(3) . . ?
C6 N2 Ni1 105.96(18) . . ?
C7 N2 Ni1 105.5(2) . . ?
C12 N2 Ni1 108.2(2) . . ?
C15 N5 C19 118.8(3) . . ?
C15 N5 Ni1 113.0(2) . . ?
C19 N5 Ni1 128.1(2) . . ?
C14 N4 C11 112.9(3) . . ?
C14 N4 C13 112.2(3) . . ?
C11 N4 C13 112.8(3) . . ?
C14 N4 Ni1 105.9(2) . . ?
C11 N4 Ni1 108.6(2) . . ?
C13 N4 Ni1 103.7(2) . . ?
C9 N3 C10 109.2(3) . . ?
C9 N3 C8 110.0(3) . . ?
C10 N3 C8 112.0(3) . . ?
C9 N3 Ni1 115.2(2) . . ?
C10 N3 Ni1 102.3(2) . . ?
C8 N3 Ni1 108.1(2) . . ?
N1 C1 C2 122.3(3) . . ?
N1 C1 C6 115.9(3) . . ?
C2 C1 C6 121.7(3) . . ?
N2 C7 C8 110.4(3) . . ?
N2 C7 H7A 109.6 . . ?
C8 C7 H7A 109.6 . . ?
N2 C7 H7B 109.6 . . ?
C8 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
N2 C6 C1 110.3(3) . . ?
N2 C6 H6A 109.6 . . ?
C1 C6 H6A 109.6 . . ?
N2 C6 H6B 109.6 . . ?
C1 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C3 C2 C1 119.1(4) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
N4 C14 C15 111.7(3) . . ?
N4 C14 H14A 109.3 . . ?
C15 C14 H14A 109.3 . . ?
N4 C14 H14B 109.3 . . ?
C15 C14 H14B 109.3 . . ?
H14A C14 H14B 107.9 . . ?
N5 C15 C16 120.9(4) . . ?
N5 C15 C14 116.1(3) . . ?
C16 C15 C14 122.9(3) . . ?
N3 C8 C7 112.0(3) . . ?
N3 C8 H8A 109.2 . . ?
C7 C8 H8A 109.2 . . ?
N3 C8 H8B 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
N5 C19 C18 122.5(4) . . ?
N5 C19 H19 118.8 . . ?
C18 C19 H19 118.8 . . ?
N1 C5 C4 122.8(4) . . ?
N1 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
N2 C12 C13 113.4(3) . . ?
N2 C12 H12A 108.9 . . ?
C13 C12 H12A 108.9 . . ?
N2 C12 H12B 108.9 . . ?
C13 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
H10C O10 H10D 109.4 . . ?
C2 C3 C4 119.1(3) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C17 C16 C15 119.2(4) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C11 C10 113.0(3) . . ?
N4 C11 H11A 109.0 . . ?
C10 C11 H11A 109.0 . . ?
N4 C11 H11B 109.0 . . ?
C10 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C5 C4 C3 119.2(4) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N3 C10 C11 112.0(3) . . ?
N3 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
N3 C10 H10B 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
N4 C13 C12 111.1(3) . . ?
N4 C13 H13A 109.4 . . ?
C12 C13 H13A 109.4 . . ?
N4 C13 H13B 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C18 C17 C16 119.5(4) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C19 119.1(4) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?

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
C5 N1 C1 C2 -1.2(5) . . . . ?
Ni1 N1 C1 C2 178.5(3) . . . . ?
C5 N1 C1 C6 -178.5(3) . . . . ?
Ni1 N1 C1 C6 1.2(3) . . . . ?
C6 N2 C7 C8 -161.7(3) . . . . ?
C12 N2 C7 C8 70.8(4) . . . . ?
Ni1 N2 C7 C8 -47.2(3) . . . . ?
C7 N2 C6 C1 155.8(3) . . . . ?
C12 N2 C6 C1 -76.4(3) . . . . ?
Ni1 N2 C6 C1 41.6(3) . . . . ?
N1 C1 C6 N2 -29.3(4) . . . . ?
C2 C1 C6 N2 153.3(3) . . . . ?
N1 C1 C2 C3 0.3(5) . . . . ?
C6 C1 C2 C3 177.5(3) . . . . ?
C11 N4 C14 C15 -82.7(4) . . . . ?
C13 N4 C14 C15 148.5(3) . . . . ?
Ni1 N4 C14 C15 36.0(3) . . . . ?
C19 N5 C15 C16 -0.2(5) . . . . ?
Ni1 N5 C15 C16 177.4(3) . . . . ?
C19 N5 C15 C14 -177.6(3) . . . . ?
Ni1 N5 C15 C14 0.1(4) . . . . ?
N4 C14 C15 N5 -25.3(4) . . . . ?
N4 C14 C15 C16 157.5(3) . . . . ?
C9 N3 C8 C7 105.1(4) . . . . ?
C10 N3 C8 C7 -133.3(3) . . . . ?
Ni1 N3 C8 C7 -21.5(4) . . . . ?
N2 C7 C8 N3 46.8(4) . . . . ?
C15 N5 C19 C18 -0.1(5) . . . . ?
Ni1 N5 C19 C18 -177.4(3) . . . . ?
C1 N1 C5 C4 0.4(5) . . . . ?
Ni1 N1 C5 C4 -179.2(3) . . . . ?
C6 N2 C12 C13 102.1(3) . . . . ?
C7 N2 C12 C13 -131.1(3) . . . . ?
Ni1 N2 C12 C13 -14.6(3) . . . . ?
C1 C2 C3 C4 1.3(5) . . . . ?
N5 C15 C16 C17 0.1(6) . . . . ?
C14 C15 C16 C17 177.3(4) . . . . ?
C14 N4 C11 C10 99.6(4) . . . . ?
C13 N4 C11 C10 -131.9(4) . . . . ?
Ni1 N4 C11 C10 -17.6(4) . . . . ?
N1 C5 C4 C3 1.2(6) . . . . ?
C2 C3 C4 C5 -2.0(6) . . . . ?
C9 N3 C10 C11 -168.9(3) . . . . ?
C8 N3 C10 C11 69.0(4) . . . . ?
Ni1 N3 C10 C11 -46.4(4) . . . . ?
N4 C11 C10 N3 45.2(5) . . . . ?
C14 N4 C13 C12 -158.8(3) . . . . ?
C11 N4 C13 C12 72.3(4) . . . . ?
Ni1 N4 C13 C12 -45.0(3) . . . . ?
N2 C12 C13 N4 41.4(4) . . . . ?
C15 C16 C17 C18 0.3(7) . . . . ?
C16 C17 C18 C19 -0.7(7) . . . . ?
N5 C19 C18 C17 0.6(6) . . . . ?

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
O1 H1A O10 0.87 1.93 2.680(4) 143.5 . yes
O1 H1B O5 0.87 1.98 2.817(5) 160.4 . yes
C7 H7B O3 0.97 2.63 3.331(6) 129.3 4_565 yes
C6 H6B O8 0.97 2.47 3.340(5) 149.2 3_666 yes
C14 H14A O8 0.97 2.40 3.325(5) 158.7 . yes
C8 H8B O7 0.97 2.51 3.383(5) 149.0 4_575 yes
C9 H9A O4 0.96 2.47 3.308(6) 145.5 2_756 yes

_refine_diff_density_max         0.780
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.066

