# Supplementary Information (SI) for Dalton Transactions.
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2542431'
loop_
_audit_author_name
_audit_author_address
'Meixin Zhao'
;East China University of Science and Technology
China
;
_audit_update_record             
;
2026-03-31 deposited with the CCDC.	2026-05-19 downloaded from the CCDC.
;
_audit_creation_date             2026-01-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H25 Cl2 N5 Ni O'
_chemical_formula_sum            'C23 H25 Cl2 N5 Ni O'
_chemical_formula_weight         517.09
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4692(2)
_cell_length_b                   11.8245(2)
_cell_length_c                   13.6613(2)
_cell_angle_alpha                65.2764(9)
_cell_angle_beta                 82.8550(9)
_cell_angle_gamma                65.3355(9)
_cell_volume                     1393.43(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    290.0
_cell_measurement_theta_max      74.46
_cell_measurement_theta_min      4.50
_shelx_estimated_absorpt_T_max   0.757
_shelx_estimated_absorpt_T_min   0.757
_exptl_absorpt_coefficient_mu    2.941
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0971 before and 0.0457 after correction.
The Ratio of minimum to maximum transmission is 0.8449.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19502
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.698
_diffrn_reflns_theta_min         3.568
_diffrn_ambient_temperature      290.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5108
_reflns_number_total             5581
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         5581
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0419
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0576P)²+0.6748P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1228
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1A(0.097) H1B(0.097) H1C(0.097) H4(0.06) H5(0.063) H10(0.068)
 H11(0.066) H12(0.069) H13(0.067) H16(0.092) H17(0.101) H18(0.095) H20A(0.115)
 H20B(0.115) H20C(0.115) H21A(0.122) H21B(0.122) H21C(0.122) H22A(0.161)
 H22B(0.161) H22C(0.161) H23A(0.188) H23B(0.188) H23C(0.188) H24(0.058)
 H24A(0.057)
 Fixed X: H1A(0.293988) H1B(0.444609) H1C(0.335199) H4(0.416684) H5(0.42879)
 H10(0.253721) H11(0.363671) H12(0.098207) H13(0.03003) H16(-0.004995)
 H17(0.153132) H18(0.359827) H20A(-0.082131) H20B(-0.049157) H20C(0.037192)
 H21A(0.511117) H21B(0.438686) H21C(0.50943) H22A(-0.127016) H22B(-0.115517)
 H22C(-0.056101) H23A(0.189908) H23B(0.222499) H23C(0.093779) H24(0.222397)
 H24A(-0.04267)
 Fixed Y: H1A(0.481401) H1B(0.37414) H1C(0.44751) H4(0.303561) H5(0.175002)
 H10(-0.148573) H11(-0.006715) H12(-0.24556) H13(-0.196622) H16(0.567536)
 H17(0.46096) H18(0.276964) H20A(0.595576) H20B(0.455983) H20C(0.541736)
 H21A(0.181039) H21B(0.079087) H21C(0.115254) H22A(0.173366) H22B(0.269124)
 H22C(0.27446) H23A(0.090667) H23B(-0.042488) H23C(0.01052) H24(0.006726)
 H24A(0.222015)
 Fixed Z: H1A(0.500845) H1B(0.553039) H1C(0.619426) H4(0.418441) H5(0.325449)
 H10(0.383675) H11(0.313123) H12(0.55824) H13(0.718075) H16(0.837614)
 H17(0.980858) H18(0.991169) H20A(0.671393) H20B(0.666579) H20C(0.600406)
 H21A(0.800202) H21B(0.855481) H21C(0.926343) H22A(1.079772) H22B(0.961003)
 H22C(1.058078) H23A(1.13631) H23B(1.1206) H23C(1.185498) H24(0.965809)
 H24A(0.872677)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.16484(4) 0.11069(4) 0.72597(3) 0.04354(12) Uani 1 1 d . . . . .
Cl2 Cl -0.06435(6) 0.25297(7) 0.64460(6) 0.06112(17) Uani 1 1 d . . . . .
Cl1 Cl 0.37153(7) -0.08431(6) 0.81316(5) 0.06230(17) Uani 1 1 d . . . . .
O1 O 0.0679(5) 0.1234(5) 0.8626(4) 0.0495(11) Uani 0.610(10) 1 d . . P A 1
O1A O 0.1255(8) 0.0705(7) 0.8845(6) 0.0543(18) Uani 0.390(10) 1 d . . P A 2
N2 N 0.25009(17) 0.13313(17) 0.58143(12) 0.0392(3) Uani 1 1 d . . . . .
N3 N 0.1247(2) -0.0624(2) 0.66221(14) 0.0498(4) Uani 1 1 d . . . . .
N1 N 0.23632(18) 0.26444(17) 0.69716(13) 0.0405(4) Uani 1 1 d . . . . .
N5 N 0.0609(3) 0.1163(3) 1.02817(17) 0.0691(6) Uani 1 1 d . . . . .
N4 N 0.1904(2) -0.1087(2) 0.51650(15) 0.0492(4) Uani 1 1 d . . . . .
C1 C 0.3467(3) 0.4107(3) 0.5666(2) 0.0647(7) Uani 1 1 d . . . . .
H1A H 0.293988 0.481401 0.500845 0.097 Uiso 1 1 calc R U . . .
H1B H 0.444609 0.374140 0.553039 0.097 Uiso 1 1 calc R U . . .
H1C H 0.335199 0.447510 0.619426 0.097 Uiso 1 1 calc R U . . .
C2 C 0.2943(2) 0.2999(2) 0.60816(16) 0.0432(4) Uani 1 1 d . . . . .
C3 C 0.3079(2) 0.2234(2) 0.54128(15) 0.0419(4) Uani 1 1 d . . . . .
C4 C 0.3760(2) 0.2408(2) 0.44507(17) 0.0503(5) Uani 1 1 d . . . . .
H4 H 0.416684 0.303561 0.418441 0.060 Uiso 1 1 calc R U . . .
C5 C 0.3828(2) 0.1643(3) 0.38939(17) 0.0521(5) Uani 1 1 d . . . . .
H5 H 0.428790 0.175002 0.325449 0.063 Uiso 1 1 calc R U . . .
C6 C 0.3210(2) 0.0720(2) 0.42887(16) 0.0463(5) Uani 1 1 d . . . . .
C12 C 0.2551(2) 0.0590(2) 0.52748(15) 0.0405(4) Uani 1 1 d . . . . .
C11 C 0.1913(2) -0.0353(2) 0.57275(16) 0.0432(4) Uani 1 1 d . . . . .
C8 C 0.2552(3) -0.0970(3) 0.41918(19) 0.0570(6) Uani 1 1 d . . . . .
H10 H 0.253721 -0.148573 0.383675 0.068 Uiso 1 1 calc R U . . .
C7 C 0.3191(2) -0.0122(3) 0.37722(18) 0.0554(6) Uani 1 1 d . . . . .
H11 H 0.363671 -0.006715 0.313123 0.066 Uiso 1 1 calc R U . . .
C9 C 0.1177(3) -0.1858(3) 0.5753(2) 0.0577(6) Uani 1 1 d . . . . .
H12 H 0.098207 -0.245560 0.558240 0.069 Uiso 1 1 calc R U . . .
C10 C 0.0800(3) -0.1571(3) 0.6634(2) 0.0555(5) Uani 1 1 d . . . . .
H13 H 0.030030 -0.196622 0.718075 0.067 Uiso 1 1 calc R U . . .
C13 C 0.2179(2) 0.3288(2) 0.77041(17) 0.0455(5) Uani 1 1 d . . . . .
C18 C 0.0958(3) 0.4440(2) 0.7603(2) 0.0563(6) Uani 1 1 d . . . . .
C17 C 0.0758(3) 0.4912(3) 0.8418(3) 0.0763(9) Uani 1 1 d . . . . .
H16 H -0.004995 0.567536 0.837614 0.092 Uiso 1 1 calc R U . . .
C16 C 0.1709(4) 0.4288(4) 0.9268(3) 0.0842(10) Uani 1 1 d . . . . .
H17 H 0.153132 0.460960 0.980858 0.101 Uiso 1 1 calc R U . . .
C15 C 0.2942(4) 0.3177(4) 0.9336(2) 0.0795(9) Uani 1 1 d . . . . .
H18 H 0.359827 0.276964 0.991169 0.095 Uiso 1 1 calc R U . . .
C14 C 0.3206(3) 0.2663(3) 0.8547(2) 0.0579(6) Uani 1 1 d . . . . .
C20 C -0.0089(3) 0.5157(3) 0.6663(3) 0.0767(8) Uani 1 1 d . . . . .
H20A H -0.082131 0.595576 0.671393 0.115 Uiso 1 1 calc R U . . .
H20B H -0.049157 0.455983 0.666579 0.115 Uiso 1 1 calc R U . . .
H20C H 0.037192 0.541736 0.600406 0.115 Uiso 1 1 calc R U . . .
C19 C 0.4572(3) 0.1500(3) 0.8596(3) 0.0814(9) Uani 1 1 d . . . . .
H21A H 0.511117 0.181039 0.800202 0.122 Uiso 1 1 calc R U . . .
H21B H 0.438686 0.079087 0.855481 0.122 Uiso 1 1 calc R U . . .
H21C H 0.509430 0.115254 0.926343 0.122 Uiso 1 1 calc R U . . .
C21 C -0.0696(4) 0.2161(4) 1.0321(3) 0.1075(13) Uani 1 1 d D . . . .
H22A H -0.127016 0.173366 1.079772 0.161 Uiso 1 1 calc R U . . .
H22B H -0.115517 0.269124 0.961003 0.161 Uiso 1 1 calc R U . . .
H22C H -0.056101 0.274460 1.058078 0.161 Uiso 1 1 calc R U . . .
C22 C 0.1490(4) 0.0373(5) 1.1256(4) 0.1251(17) Uani 1 1 d . . . . .
H23A H 0.189908 0.090667 1.136310 0.188 Uiso 1 1 calc R U . . .
H23B H 0.222499 -0.042488 1.120600 0.188 Uiso 1 1 calc R U . . .
H23C H 0.093779 0.010520 1.185498 0.188 Uiso 1 1 calc R U . . .
C23A C 0.1305(4) 0.0727(5) 0.9517(4) 0.0487(13) Uani 0.610(10) 1 d . . P A 1
H24 H 0.222397 0.006726 0.965809 0.058 Uiso 0.610(10) 1 calc R U P A 1
C23 C 0.0352(7) 0.1487(7) 0.9157(5) 0.048(2) Uani 0.390(10) 1 d D . P A 2
H24A H -0.042670 0.222015 0.872677 0.057 Uiso 0.390(10) 1 calc R U P A 2


_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 Cl2 2.3566(7) . ?
Ni1 Cl1 2.3659(7) . ?
Ni1 O1 2.043(4) . ?
Ni1 O1A 2.041(7) . ?
Ni1 N2 2.0216(16) . ?
Ni1 N1 2.1175(17) . ?
O1 C23A 1.237(8) . ?
O1A C23 1.195(12) . ?
N2 C3 1.332(3) . ?
N2 C12 1.344(2) . ?
N3 C11 1.315(3) . ?
N3 C10 1.376(3) . ?
N1 C2 1.275(3) . ?
N1 C13 1.444(2) . ?
N5 C21 1.397(4) . ?
N5 C22 1.429(5) . ?
N5 C23A 1.354(5) . ?
N5 C23 1.451(7) . ?
N4 C11 1.382(3) . ?
N4 C8 1.396(3) . ?
N4 C9 1.367(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.497(3) . ?
C2 C3 1.491(3) . ?
C3 C4 1.393(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.383(3) . ?
C6 C12 1.414(3) . ?
C6 C7 1.447(3) . ?
C12 C11 1.420(3) . ?
C8 H10 0.9300 . ?
C8 C7 1.329(4) . ?
C7 H11 0.9300 . ?
C9 H12 0.9300 . ?
C9 C10 1.353(3) . ?
C10 H13 0.9300 . ?
C13 C18 1.393(3) . ?
C13 C14 1.400(3) . ?
C18 C17 1.401(4) . ?
C18 C20 1.495(4) . ?
C17 H16 0.9300 . ?
C17 C16 1.357(5) . ?
C16 H17 0.9300 . ?
C16 C15 1.383(5) . ?
C15 H18 0.9300 . ?
C15 C14 1.393(4) . ?
C14 C19 1.499(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C19 H21A 0.9600 . ?
C19 H21B 0.9600 . ?
C19 H21C 0.9600 . ?
C21 H22A 0.9600 . ?
C21 H22B 0.9600 . ?
C21 H22C 0.9600 . ?
C22 H23A 0.9600 . ?
C22 H23B 0.9600 . ?
C22 H23C 0.9600 . ?
C23A H24 0.9300 . ?
C23 H24A 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
Cl2 Ni1 Cl1 162.32(3) . . ?
O1 Ni1 Cl2 83.13(14) . . ?
O1 Ni1 Cl1 96.89(14) . . ?
O1 Ni1 N1 94.31(13) . . ?
O1A Ni1 Cl2 100.5(2) . . ?
O1A Ni1 Cl1 78.7(2) . . ?
O1A Ni1 N1 97.2(2) . . ?
N2 Ni1 Cl2 92.24(5) . . ?
N2 Ni1 Cl1 90.17(5) . . ?
N2 Ni1 O1 170.12(14) . . ?
N2 Ni1 O1A 166.9(2) . . ?
N2 Ni1 N1 77.66(6) . . ?
N1 Ni1 Cl2 98.09(5) . . ?
N1 Ni1 Cl1 99.53(5) . . ?
C23A O1 Ni1 124.2(4) . . ?
C23 O1A Ni1 124.4(6) . . ?
C3 N2 Ni1 116.93(13) . . ?
C3 N2 C12 119.60(17) . . ?
C12 N2 Ni1 123.42(14) . . ?
C11 N3 C10 104.26(18) . . ?
C2 N1 Ni1 115.20(13) . . ?
C2 N1 C13 121.55(18) . . ?
C13 N1 Ni1 123.23(13) . . ?
C21 N5 C22 116.4(3) . . ?
C21 N5 C23 92.9(4) . . ?
C22 N5 C23 150.6(4) . . ?
C23A N5 C21 135.6(3) . . ?
C23A N5 C22 108.0(3) . . ?
C11 N4 C8 122.0(2) . . ?
C9 N4 C11 106.41(19) . . ?
C9 N4 C8 131.6(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 125.5(2) . . ?
N1 C2 C3 115.68(18) . . ?
C3 C2 C1 118.82(19) . . ?
N2 C3 C2 114.43(17) . . ?
N2 C3 C4 121.15(19) . . ?
C4 C3 C2 124.4(2) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.7(2) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.89(19) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C12 117.11(19) . . ?
C5 C6 C7 125.1(2) . . ?
C12 C6 C7 117.8(2) . . ?
N2 C12 C6 122.5(2) . . ?
N2 C12 C11 117.76(17) . . ?
C6 C12 C11 119.74(18) . . ?
N3 C11 N4 111.8(2) . . ?
N3 C11 C12 129.39(18) . . ?
N4 C11 C12 118.71(18) . . ?
N4 C8 H10 120.0 . . ?
C7 C8 N4 120.0(2) . . ?
C7 C8 H10 120.0 . . ?
C6 C7 H11 119.2 . . ?
C8 C7 C6 121.6(2) . . ?
C8 C7 H11 119.2 . . ?
N4 C9 H12 127.1 . . ?
C10 C9 N4 105.7(2) . . ?
C10 C9 H12 127.1 . . ?
N3 C10 H13 124.1 . . ?
C9 C10 N3 111.7(2) . . ?
C9 C10 H13 124.1 . . ?
C18 C13 N1 119.8(2) . . ?
C18 C13 C14 122.1(2) . . ?
C14 C13 N1 117.9(2) . . ?
C13 C18 C17 117.0(3) . . ?
C13 C18 C20 121.9(2) . . ?
C17 C18 C20 121.1(3) . . ?
C18 C17 H16 119.0 . . ?
C16 C17 C18 121.9(3) . . ?
C16 C17 H16 119.0 . . ?
C17 C16 H17 119.8 . . ?
C17 C16 C15 120.4(3) . . ?
C15 C16 H17 119.8 . . ?
C16 C15 H18 119.8 . . ?
C16 C15 C14 120.4(3) . . ?
C14 C15 H18 119.8 . . ?
C13 C14 C19 121.8(2) . . ?
C15 C14 C13 118.0(3) . . ?
C15 C14 C19 120.2(3) . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C14 C19 H21A 109.5 . . ?
C14 C19 H21B 109.5 . . ?
C14 C19 H21C 109.5 . . ?
H21A C19 H21B 109.5 . . ?
H21A C19 H21C 109.5 . . ?
H21B C19 H21C 109.5 . . ?
N5 C21 H22A 109.5 . . ?
N5 C21 H22B 109.5 . . ?
N5 C21 H22C 109.5 . . ?
H22A C21 H22B 109.5 . . ?
H22A C21 H22C 109.5 . . ?
H22B C21 H22C 109.5 . . ?
N5 C22 H23A 109.5 . . ?
N5 C22 H23B 109.5 . . ?
N5 C22 H23C 109.5 . . ?
H23A C22 H23B 109.5 . . ?
H23A C22 H23C 109.5 . . ?
H23B C22 H23C 109.5 . . ?
O1 C23A N5 117.9(5) . . ?
O1 C23A H24 121.1 . . ?
N5 C23A H24 121.1 . . ?
O1A C23 N5 112.4(7) . . ?
O1A C23 H24A 123.8 . . ?
N5 C23 H24A 123.8 . . ?

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 O1 C23A N5 163.8(3) . . . . ?
Ni1 O1A C23 N5 -159.4(4) . . . . ?
Ni1 N2 C3 C2 -2.8(2) . . . . ?
Ni1 N2 C3 C4 176.50(16) . . . . ?
Ni1 N2 C12 C6 -177.02(15) . . . . ?
Ni1 N2 C12 C11 3.0(3) . . . . ?
Ni1 N1 C2 C1 176.76(19) . . . . ?
Ni1 N1 C2 C3 -2.5(2) . . . . ?
Ni1 N1 C13 C18 -88.6(2) . . . . ?
Ni1 N1 C13 C14 87.0(2) . . . . ?
N2 C3 C4 C5 0.6(3) . . . . ?
N2 C12 C11 N3 0.4(3) . . . . ?
N2 C12 C11 N4 177.49(18) . . . . ?
N1 C2 C3 N2 3.6(3) . . . . ?
N1 C2 C3 C4 -175.7(2) . . . . ?
N1 C13 C18 C17 172.0(2) . . . . ?
N1 C13 C18 C20 -8.8(4) . . . . ?
N1 C13 C14 C15 -171.6(2) . . . . ?
N1 C13 C14 C19 10.0(4) . . . . ?
N4 C8 C7 C6 -1.4(4) . . . . ?
N4 C9 C10 N3 0.8(3) . . . . ?
C1 C2 C3 N2 -175.8(2) . . . . ?
C1 C2 C3 C4 4.9(3) . . . . ?
C2 N1 C13 C18 89.5(3) . . . . ?
C2 N1 C13 C14 -95.0(3) . . . . ?
C2 C3 C4 C5 179.9(2) . . . . ?
C3 N2 C12 C6 0.5(3) . . . . ?
C3 N2 C12 C11 -179.54(18) . . . . ?
C3 C4 C5 C6 0.6(3) . . . . ?
C4 C5 C6 C12 -1.2(3) . . . . ?
C4 C5 C6 C7 179.0(2) . . . . ?
C5 C6 C12 N2 0.7(3) . . . . ?
C5 C6 C12 C11 -179.29(19) . . . . ?
C5 C6 C7 C8 -178.7(2) . . . . ?
C6 C12 C11 N3 -179.6(2) . . . . ?
C6 C12 C11 N4 -2.5(3) . . . . ?
C12 N2 C3 C2 179.51(17) . . . . ?
C12 N2 C3 C4 -1.2(3) . . . . ?
C12 C6 C7 C8 1.4(3) . . . . ?
C11 N3 C10 C9 -0.7(3) . . . . ?
C11 N4 C8 C7 -0.7(3) . . . . ?
C11 N4 C9 C10 -0.6(3) . . . . ?
C8 N4 C11 N3 -179.7(2) . . . . ?
C8 N4 C11 C12 2.7(3) . . . . ?
C8 N4 C9 C10 179.3(2) . . . . ?
C7 C6 C12 N2 -179.47(19) . . . . ?
C7 C6 C12 C11 0.6(3) . . . . ?
C9 N4 C11 N3 0.3(3) . . . . ?
C9 N4 C11 C12 -177.31(19) . . . . ?
C9 N4 C8 C7 179.3(2) . . . . ?
C10 N3 C11 N4 0.2(2) . . . . ?
C10 N3 C11 C12 177.5(2) . . . . ?
C13 N1 C2 C1 -1.4(3) . . . . ?
C13 N1 C2 C3 179.26(18) . . . . ?
C13 C18 C17 C16 0.4(4) . . . . ?
C18 C13 C14 C15 3.8(4) . . . . ?
C18 C13 C14 C19 -174.6(3) . . . . ?
C18 C17 C16 C15 2.0(5) . . . . ?
C17 C16 C15 C14 -1.6(5) . . . . ?
C16 C15 C14 C13 -1.2(4) . . . . ?
C16 C15 C14 C19 177.2(3) . . . . ?
C14 C13 C18 C17 -3.3(4) . . . . ?
C14 C13 C18 C20 175.9(2) . . . . ?
C20 C18 C17 C16 -178.8(3) . . . . ?
C21 N5 C23A O1 -4.8(7) . . . . ?
C21 N5 C23 O1A -173.5(6) . . . . ?
C22 N5 C23A O1 175.8(4) . . . . ?
C22 N5 C23 O1A 6.2(11) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 82 electrons were 
found in a volume of 312Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2 [C3H7NO] per Asymmetric Unit 
which account for 80 electrons 
per unit cell.
;
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 0.500 0.500 0.000 312.4 81.5 '2 DMF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2542434'
loop_
_audit_author_name
_audit_author_address
'Meixin Zhao'
;East China University of Science and Technology
China
;
_audit_update_record             
;
2026-03-31 deposited with the CCDC.	2026-05-19 downloaded from the CCDC.
;
_audit_creation_date             2026-01-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H37 Cl2 N5 Ni O, 0.4[H2O]'
_chemical_formula_sum            'C33 H37 Cl2 N5 Ni O'
_chemical_formula_weight         649.28
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.9309(2)
_cell_length_b                   13.2937(2)
_cell_length_c                   19.3267(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.2736(9)
_cell_angle_gamma                90
_cell_volume                     3268.99(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    46531
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      74.456
_cell_measurement_theta_min      2.326
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.619
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1053 before and 0.0530 after correction.
The Ratio of minimum to maximum transmission is 0.8730.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41821
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.703
_diffrn_reflns_theta_min         3.474
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6081
_reflns_number_total             6654
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         6654
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0420
_refine_ls_restrained_S_all      1.082
_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)+(0.0588P)²+2.6461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1233
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H5(0.045) H11(0.045) H4(0.044) H10(0.048) H18(0.055) H1A(0.077)
 H1B(0.077) H1C(0.077) H9(0.046) H21(0.076) H22(0.082) H14(0.06) H23(0.075)
 H25(0.065) H17(0.068) H28(0.065) H30A(0.113) H30B(0.113) H30C(0.113)
 H16(0.076) H15(0.077) H26A(0.116) H26B(0.116) H26C(0.116) H29A(0.125)
 H29B(0.125) H29C(0.125) H27A(0.118) H27B(0.118) H27C(0.118) H31(0.048)
 H32A(0.142) H32B(0.142) H32C(0.142) H33A(0.167) H33B(0.167) H33C(0.167)
 Fixed X: H5(0.677638) H11(0.555644) H4(0.762918) H10(0.554581) H18(0.670854)
 H1A(0.799972) H1B(0.903292) H1C(0.901658) H9(0.599109) H21(1.122848)
 H22(1.037446) H14(0.567779) H23(0.861476) H25(0.690799) H17(0.645929)
 H28(0.99558) H30A(1.086165) H30B(1.159987) H30C(1.179326) H16(0.579613)
 H15(0.542548) H26A(0.680899) H26B(0.586341) H26C(0.683969) H29A(1.164282)
 H29B(1.141499) H29C(1.059964) H27A(0.726909) H27B(0.6189) H27C(0.724362)
 H31(0.851855) H32A(0.927349) H32B(1.052786) H32C(0.992365) H33A(1.053576)
 H33B(1.072808) H33C(1.132851)
 Fixed Y: H5(0.155737) H11(-0.189327) H4(0.296582) H10(-0.143411)
 H18(0.039038) H1A(0.454001) H1B(0.390674) H1C(0.46209) H9(-0.024039)
 H21(0.450282) H22(0.595035) H14(-0.240919) H23(0.617156) H25(0.443377)
 H17(0.00335) H28(0.238119) H30A(0.329447) H30B(0.240439) H30C(0.353302) H16(-
 0.151673) H15(-0.273869) H26A(0.446261) H26B(0.507511) H26C(0.566575)
 H29A(0.281203) H29B(0.173324) H29C(0.220825) H27A(0.655953) H27B(0.606842)
 H27C(0.590125) H31(-0.001938) H32A(-0.150427) H32B(-0.141788) H32C(-0.196557)
 H33A(0.049318) H33B(-0.066614) H33C(-0.016435)
 Fixed Z: H5(-0.202875) H11(0.030394) H4(-0.147693) H10(-0.113925)
 H18(0.208244) H1A(-0.069735) H1B(-0.075641) H1C(-0.009185) H9(-0.187803)
 H21(0.192503) H22(0.217237) H14(0.147618) H23(0.176366) H25(0.068942)
 H17(0.322554) H28(0.094067) H30A(0.020426) H30B(0.056553) H30C(0.084701)
 H16(0.349155) H15(0.262182) H26A(0.191075) H26B(0.14506) H26C(0.189498)
 H29A(0.206908) H29B(0.170643) H29C(0.214837) H27A(0.079759) H27B(0.041195)
 H27C(0.010148) H31(0.154583) H32A(0.184665) H32B(0.198338) H32C(0.129039)
 H33A(0.068698) H33B(0.052626) H33C(0.123844)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.75772(3) 0.19286(3) 0.09717(2) 0.02767(11) Uani 1 1 d . . . . .
Cl1 Cl 0.80026(5) 0.20987(4) 0.21637(3) 0.04084(15) Uani 1 1 d . . . . .
Cl2 Cl 0.59026(5) 0.26843(4) 0.08350(3) 0.04447(15) Uani 1 1 d . . . . .
N4 N 0.60815(14) -0.06727(14) -0.02261(9) 0.0329(4) Uani 1 1 d . . . . .
N2 N 0.73279(13) 0.17507(13) -0.00790(9) 0.0281(3) Uani 1 1 d . . . . .
N1 N 0.83257(14) 0.32176(13) 0.06200(9) 0.0319(4) Uani 1 1 d . . . . .
C12 C 0.68458(15) 0.09396(15) -0.03899(10) 0.0282(4) Uani 1 1 d . . . . .
N3 N 0.66689(13) 0.02026(13) 0.07560(9) 0.0298(4) Uani 1 1 d . . . . .
C11 C 0.65521(15) 0.01891(16) 0.00627(10) 0.0290(4) Uani 1 1 d . . . . .
C6 C 0.66258(16) 0.08058(17) -0.11240(11) 0.0326(4) Uani 1 1 d . . . . .
C3 C 0.76265(17) 0.24839(16) -0.04691(11) 0.0311(4) Uani 1 1 d . . . . .
C2 C 0.81980(18) 0.33119(16) -0.00490(11) 0.0339(4) Uani 1 1 d . . . . .
C10 C 0.62516(16) -0.07020(17) 0.09274(11) 0.0334(4) Uani 1 1 d . . . . .
C5 C 0.69219(18) 0.15974(19) -0.15300(11) 0.0378(5) Uani 1 1 d . . . . .
H5 H 0.677638 0.155737 -0.202875 0.045 Uiso 1 1 calc R U . . .
C9 C 0.58818(18) -0.12503(18) 0.03291(12) 0.0374(5) Uani 1 1 d . . . . .
H11 H 0.555644 -0.189327 0.030394 0.045 Uiso 1 1 calc R U . . .
C25 C 0.61946(17) -0.09587(18) 0.16603(12) 0.0376(5) Uani 1 1 d . . . . .
C4 C 0.74233(18) 0.24314(18) -0.12047(11) 0.0365(5) Uani 1 1 d . . . . .
H4 H 0.762918 0.296582 -0.147693 0.044 Uiso 1 1 calc R U . . .
C8 C 0.58728(18) -0.08286(19) -0.09525(12) 0.0396(5) Uani 1 1 d . . . . .
H10 H 0.554581 -0.143411 -0.113925 0.048 Uiso 1 1 calc R U . . .
C13 C 0.8893(2) 0.39808(17) 0.10631(12) 0.0401(5) Uani 1 1 d . . . . .
C30 C 0.6439(2) -0.0246(2) 0.21863(13) 0.0459(6) Uani 1 1 d . . . . .
H18 H 0.670854 0.039038 0.208244 0.055 Uiso 1 1 calc R U . . .
C1 C 0.8596(2) 0.4169(2) -0.04318(13) 0.0514(7) Uani 1 1 d . . . . .
H1A H 0.799972 0.454001 -0.069735 0.077 Uiso 1 1 calc R U . . .
H1B H 0.903292 0.390674 -0.075641 0.077 Uiso 1 1 calc R U . . .
H1C H 0.901658 0.462090 -0.009185 0.077 Uiso 1 1 calc R U . . .
C7 C 0.61341(18) -0.01238(19) -0.13852(12) 0.0386(5) Uani 1 1 d . . . . .
H9 H 0.599109 -0.024039 -0.187803 0.046 Uiso 1 1 calc R U . . .
C15 C 1.0500(3) 0.4581(3) 0.17435(15) 0.0631(8) Uani 1 1 d . . . . .
H21 H 1.122848 0.450282 0.192503 0.076 Uiso 1 1 calc R U . . .
C16 C 0.9991(3) 0.5440(2) 0.18926(16) 0.0680(9) Uani 1 1 d . . . . .
H22 H 1.037446 0.595035 0.217237 0.082 Uiso 1 1 calc R U . . .
C26 C 0.5827(2) -0.1904(2) 0.18278(15) 0.0503(6) Uani 1 1 d . . . . .
H14 H 0.567779 -0.240919 0.147618 0.060 Uiso 1 1 calc R U . . .
C17 C 0.8947(3) 0.5573(2) 0.16467(16) 0.0624(8) Uani 1 1 d . . . . .
H23 H 0.861476 0.617156 0.176366 0.075 Uiso 1 1 calc R U . . .
C14 C 0.9952(2) 0.3813(2) 0.13221(13) 0.0482(6) Uani 1 1 d . . . . .
C22 C 0.7191(3) 0.5023(2) 0.09855(16) 0.0539(7) Uani 1 1 d . . . . .
H25 H 0.690799 0.443377 0.068942 0.065 Uiso 1 1 calc R U . . .
C29 C 0.6292(2) -0.0460(3) 0.28678(14) 0.0569(7) Uani 1 1 d . . . . .
H17 H 0.645929 0.003350 0.322554 0.068 Uiso 1 1 calc R U . . .
C19 C 1.0507(2) 0.2863(2) 0.11678(16) 0.0539(7) Uani 1 1 d . . . . .
H28 H 0.995580 0.238119 0.094067 0.065 Uiso 1 1 calc R U . . .
C18 C 0.8352(2) 0.48525(19) 0.12270(13) 0.0496(6) Uani 1 1 d . . . . .
C21 C 1.1258(3) 0.3040(3) 0.0649(2) 0.0752(10) Uani 1 1 d . . . . .
H30A H 1.086165 0.329447 0.020426 0.113 Uiso 1 1 calc R U . . .
H30B H 1.159987 0.240439 0.056553 0.113 Uiso 1 1 calc R U . . .
H30C H 1.179326 0.353302 0.084701 0.113 Uiso 1 1 calc R U . . .
C28 C 0.5907(2) -0.1380(3) 0.30278(15) 0.0629(8) Uani 1 1 d . . . . .
H16 H 0.579613 -0.151673 0.349155 0.076 Uiso 1 1 calc R U . . .
C27 C 0.5682(3) -0.2100(3) 0.25106(17) 0.0643(9) Uani 1 1 d . . . . .
H15 H 0.542548 -0.273869 0.262182 0.077 Uiso 1 1 calc R U . . .
C23 C 0.6625(3) 0.5060(3) 0.1617(2) 0.0777(11) Uani 1 1 d . . . . .
H26A H 0.680899 0.446261 0.191075 0.116 Uiso 1 1 calc R U . . .
H26B H 0.586341 0.507511 0.145060 0.116 Uiso 1 1 calc R U . . .
H26C H 0.683969 0.566575 0.189498 0.116 Uiso 1 1 calc R U . . .
C20 C 1.1094(3) 0.2359(3) 0.1832(2) 0.0831(11) Uani 1 1 d . . . . .
H29A H 1.164282 0.281203 0.206908 0.125 Uiso 1 1 calc R U . . .
H29B H 1.141499 0.173324 0.170643 0.125 Uiso 1 1 calc R U . . .
H29C H 1.059964 0.220825 0.214837 0.125 Uiso 1 1 calc R U . . .
C24 C 0.6952(3) 0.5974(3) 0.0533(2) 0.0784(10) Uani 1 1 d . . . . .
H27A H 0.726909 0.655953 0.079759 0.118 Uiso 1 1 calc R U . . .
H27B H 0.618900 0.606842 0.041195 0.118 Uiso 1 1 calc R U . . .
H27C H 0.724362 0.590125 0.010148 0.118 Uiso 1 1 calc R U . . .
O1 O 0.88940(12) 0.09727(12) 0.09492(8) 0.0366(3) Uani 1 1 d . . . . .
C31 C 0.90230(19) 0.01660(19) 0.12669(12) 0.0401(5) Uani 1 1 d . . . . .
H31 H 0.851855 -0.001938 0.154583 0.048 Uiso 1 1 calc R U . . .
N5 N 0.9810(2) -0.04591(19) 0.12483(12) 0.0573(6) Uani 1 1 d . . . . .
C32 C 0.9890(4) -0.1415(3) 0.1623(2) 0.0946(14) Uani 1 1 d . . . . .
H32A H 0.927349 -0.150427 0.184665 0.142 Uiso 1 1 calc R U . . .
H32B H 1.052786 -0.141788 0.198338 0.142 Uiso 1 1 calc R U . . .
H32C H 0.992365 -0.196557 0.129039 0.142 Uiso 1 1 calc R U . . .
C33 C 1.0671(4) -0.0176(4) 0.0896(3) 0.1112(18) Uani 1 1 d . . . . .
H33A H 1.053576 0.049318 0.068698 0.167 Uiso 1 1 calc R U . . .
H33B H 1.072808 -0.066614 0.052626 0.167 Uiso 1 1 calc R U . . .
H33C H 1.132851 -0.016435 0.123844 0.167 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 Cl1 2.2824(6) . ?
Ni1 Cl2 2.3588(7) . ?
Ni1 N2 2.0124(17) . ?
Ni1 N1 2.1377(17) . ?
Ni1 O1 2.1313(15) . ?
N4 C11 1.369(3) . ?
N4 C9 1.381(3) . ?
N4 C8 1.397(3) . ?
N2 C12 1.334(3) . ?
N2 C3 1.331(3) . ?
N1 C2 1.280(3) . ?
N1 C13 1.441(3) . ?
C12 C11 1.422(3) . ?
C12 C6 1.408(3) . ?
N3 C11 1.322(3) . ?
N3 C10 1.382(3) . ?
C6 C5 1.406(3) . ?
C6 C7 1.439(3) . ?
C3 C2 1.484(3) . ?
C3 C4 1.401(3) . ?
C2 C1 1.499(3) . ?
C10 C9 1.378(3) . ?
C10 C25 1.471(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.378(3) . ?
C9 H11 0.9500 . ?
C25 C30 1.384(4) . ?
C25 C26 1.402(3) . ?
C4 H4 0.9500 . ?
C8 H10 0.9500 . ?
C8 C7 1.339(3) . ?
C13 C14 1.389(4) . ?
C13 C18 1.418(4) . ?
C30 H18 0.9500 . ?
C30 C29 1.393(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C7 H9 0.9500 . ?
C15 H21 0.9500 . ?
C15 C16 1.374(5) . ?
C15 C14 1.416(4) . ?
C16 H22 0.9500 . ?
C16 C17 1.360(5) . ?
C26 H14 0.9500 . ?
C26 C27 1.390(4) . ?
C17 H23 0.9500 . ?
C17 C18 1.394(4) . ?
C14 C19 1.508(4) . ?
C22 H25 1.0000 . ?
C22 C18 1.508(4) . ?
C22 C23 1.533(4) . ?
C22 C24 1.537(4) . ?
C29 H17 0.9500 . ?
C29 C28 1.376(5) . ?
C19 H28 1.0000 . ?
C19 C21 1.533(4) . ?
C19 C20 1.525(4) . ?
C21 H30A 0.9800 . ?
C21 H30B 0.9800 . ?
C21 H30C 0.9800 . ?
C28 H16 0.9500 . ?
C28 C27 1.377(5) . ?
C27 H15 0.9500 . ?
C23 H26A 0.9800 . ?
C23 H26B 0.9800 . ?
C23 H26C 0.9800 . ?
C20 H29A 0.9800 . ?
C20 H29B 0.9800 . ?
C20 H29C 0.9800 . ?
C24 H27A 0.9800 . ?
C24 H27B 0.9800 . ?
C24 H27C 0.9800 . ?
O1 C31 1.232(3) . ?
C31 H31 0.9500 . ?
C31 N5 1.319(3) . ?
N5 C32 1.457(4) . ?
N5 C33 1.454(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?

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
Cl1 Ni1 Cl2 97.01(2) . . ?
N2 Ni1 Cl1 175.25(5) . . ?
N2 Ni1 Cl2 87.62(5) . . ?
N2 Ni1 N1 76.91(7) . . ?
N2 Ni1 O1 83.92(6) . . ?
N1 Ni1 Cl1 101.55(5) . . ?
N1 Ni1 Cl2 94.69(5) . . ?
O1 Ni1 Cl1 91.72(5) . . ?
O1 Ni1 Cl2 166.52(5) . . ?
O1 Ni1 N1 93.60(7) . . ?
C11 N4 C9 106.25(17) . . ?
C11 N4 C8 121.74(19) . . ?
C9 N4 C8 132.0(2) . . ?
C12 N2 Ni1 121.84(13) . . ?
C3 N2 Ni1 118.36(14) . . ?
C3 N2 C12 119.76(17) . . ?
C2 N1 Ni1 114.55(15) . . ?
C2 N1 C13 119.44(18) . . ?
C13 N1 Ni1 125.93(13) . . ?
N2 C12 C11 116.40(17) . . ?
N2 C12 C6 123.40(19) . . ?
C6 C12 C11 120.20(19) . . ?
C11 N3 C10 104.62(17) . . ?
N4 C11 C12 118.98(18) . . ?
N3 C11 N4 112.76(18) . . ?
N3 C11 C12 128.26(19) . . ?
C12 C6 C7 117.3(2) . . ?
C5 C6 C12 116.2(2) . . ?
C5 C6 C7 126.44(19) . . ?
N2 C3 C2 113.56(17) . . ?
N2 C3 C4 121.2(2) . . ?
C4 C3 C2 125.26(19) . . ?
N1 C2 C3 116.23(18) . . ?
N1 C2 C1 125.4(2) . . ?
C3 C2 C1 118.37(19) . . ?
N3 C10 C25 121.4(2) . . ?
C9 C10 N3 110.54(19) . . ?
C9 C10 C25 128.0(2) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.01(19) . . ?
C4 C5 H5 120.0 . . ?
N4 C9 H11 127.1 . . ?
C10 C9 N4 105.83(19) . . ?
C10 C9 H11 127.1 . . ?
C30 C25 C10 120.3(2) . . ?
C30 C25 C26 119.1(2) . . ?
C26 C25 C10 120.5(2) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(2) . . ?
C5 C4 H4 120.3 . . ?
N4 C8 H10 120.0 . . ?
C7 C8 N4 119.9(2) . . ?
C7 C8 H10 120.0 . . ?
C14 C13 N1 117.7(2) . . ?
C14 C13 C18 123.0(2) . . ?
C18 C13 N1 119.2(2) . . ?
C25 C30 H18 119.9 . . ?
C25 C30 C29 120.2(3) . . ?
C29 C30 H18 119.9 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C6 C7 H9 119.1 . . ?
C8 C7 C6 121.8(2) . . ?
C8 C7 H9 119.1 . . ?
C16 C15 H21 119.6 . . ?
C16 C15 C14 120.7(3) . . ?
C14 C15 H21 119.6 . . ?
C15 C16 H22 119.4 . . ?
C17 C16 C15 121.2(3) . . ?
C17 C16 H22 119.4 . . ?
C25 C26 H14 120.1 . . ?
C27 C26 C25 119.7(3) . . ?
C27 C26 H14 120.1 . . ?
C16 C17 H23 119.2 . . ?
C16 C17 C18 121.6(3) . . ?
C18 C17 H23 119.2 . . ?
C13 C14 C15 116.8(3) . . ?
C13 C14 C19 122.4(2) . . ?
C15 C14 C19 120.7(3) . . ?
C18 C22 H25 107.6 . . ?
C18 C22 C23 110.4(3) . . ?
C18 C22 C24 112.9(3) . . ?
C23 C22 H25 107.6 . . ?
C23 C22 C24 110.5(3) . . ?
C24 C22 H25 107.6 . . ?
C30 C29 H17 119.7 . . ?
C28 C29 C30 120.7(3) . . ?
C28 C29 H17 119.7 . . ?
C14 C19 H28 107.2 . . ?
C14 C19 C21 112.4(2) . . ?
C14 C19 C20 112.6(3) . . ?
C21 C19 H28 107.2 . . ?
C20 C19 H28 107.2 . . ?
C20 C19 C21 109.9(3) . . ?
C13 C18 C22 123.9(2) . . ?
C17 C18 C13 116.7(3) . . ?
C17 C18 C22 119.5(3) . . ?
C19 C21 H30A 109.5 . . ?
C19 C21 H30B 109.5 . . ?
C19 C21 H30C 109.5 . . ?
H30A C21 H30B 109.5 . . ?
H30A C21 H30C 109.5 . . ?
H30B C21 H30C 109.5 . . ?
C29 C28 H16 120.3 . . ?
C29 C28 C27 119.5(3) . . ?
C27 C28 H16 120.3 . . ?
C26 C27 H15 119.6 . . ?
C28 C27 C26 120.8(3) . . ?
C28 C27 H15 119.6 . . ?
C22 C23 H26A 109.5 . . ?
C22 C23 H26B 109.5 . . ?
C22 C23 H26C 109.5 . . ?
H26A C23 H26B 109.5 . . ?
H26A C23 H26C 109.5 . . ?
H26B C23 H26C 109.5 . . ?
C19 C20 H29A 109.5 . . ?
C19 C20 H29B 109.5 . . ?
C19 C20 H29C 109.5 . . ?
H29A C20 H29B 109.5 . . ?
H29A C20 H29C 109.5 . . ?
H29B C20 H29C 109.5 . . ?
C22 C24 H27A 109.5 . . ?
C22 C24 H27B 109.5 . . ?
C22 C24 H27C 109.5 . . ?
H27A C24 H27B 109.5 . . ?
H27A C24 H27C 109.5 . . ?
H27B C24 H27C 109.5 . . ?
C31 O1 Ni1 123.13(15) . . ?
O1 C31 H31 117.6 . . ?
O1 C31 N5 124.8(2) . . ?
N5 C31 H31 117.6 . . ?
C31 N5 C32 121.5(3) . . ?
C31 N5 C33 120.5(3) . . ?
C33 N5 C32 117.7(3) . . ?
N5 C32 H32A 109.5 . . ?
N5 C32 H32B 109.5 . . ?
N5 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N5 C33 H33A 109.5 . . ?
N5 C33 H33B 109.5 . . ?
N5 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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 N2 C12 C11 -2.3(2) . . . . ?
Ni1 N2 C12 C6 177.73(15) . . . . ?
Ni1 N2 C3 C2 5.0(2) . . . . ?
Ni1 N2 C3 C4 -176.43(16) . . . . ?
Ni1 N1 C2 C3 -4.3(3) . . . . ?
Ni1 N1 C2 C1 177.1(2) . . . . ?
Ni1 N1 C13 C14 86.5(2) . . . . ?
Ni1 N1 C13 C18 -92.3(2) . . . . ?
Ni1 O1 C31 N5 177.8(2) . . . . ?
N4 C8 C7 C6 -0.3(4) . . . . ?
N2 C12 C11 N4 -178.17(17) . . . . ?
N2 C12 C11 N3 2.1(3) . . . . ?
N2 C12 C6 C5 -1.5(3) . . . . ?
N2 C12 C6 C7 177.86(19) . . . . ?
N2 C3 C2 N1 -0.1(3) . . . . ?
N2 C3 C2 C1 178.5(2) . . . . ?
N2 C3 C4 C5 -1.2(3) . . . . ?
N1 C13 C14 C15 178.6(2) . . . . ?
N1 C13 C14 C19 -1.3(3) . . . . ?
N1 C13 C18 C17 -178.8(2) . . . . ?
N1 C13 C18 C22 2.3(3) . . . . ?
C12 N2 C3 C2 -177.16(18) . . . . ?
C12 N2 C3 C4 1.4(3) . . . . ?
C12 C6 C5 C4 1.7(3) . . . . ?
C12 C6 C7 C8 1.4(3) . . . . ?
N3 C10 C9 N4 0.4(2) . . . . ?
N3 C10 C25 C30 8.0(3) . . . . ?
N3 C10 C25 C26 -176.1(2) . . . . ?
C11 N4 C9 C10 -0.3(2) . . . . ?
C11 N4 C8 C7 -0.1(3) . . . . ?
C11 C12 C6 C5 178.51(19) . . . . ?
C11 C12 C6 C7 -2.1(3) . . . . ?
C11 N3 C10 C9 -0.3(2) . . . . ?
C11 N3 C10 C25 -177.49(19) . . . . ?
C6 C12 C11 N4 1.8(3) . . . . ?
C6 C12 C11 N3 -177.9(2) . . . . ?
C6 C5 C4 C3 -0.4(3) . . . . ?
C3 N2 C12 C11 179.95(18) . . . . ?
C3 N2 C12 C6 0.0(3) . . . . ?
C2 N1 C13 C14 -96.9(3) . . . . ?
C2 N1 C13 C18 84.4(3) . . . . ?
C2 C3 C4 C5 177.2(2) . . . . ?
C10 N3 C11 N4 0.1(2) . . . . ?
C10 N3 C11 C12 179.8(2) . . . . ?
C10 C25 C30 C29 174.0(2) . . . . ?
C10 C25 C26 C27 -173.8(2) . . . . ?
C5 C6 C7 C8 -179.3(2) . . . . ?
C9 N4 C11 C12 -179.61(18) . . . . ?
C9 N4 C11 N3 0.2(2) . . . . ?
C9 N4 C8 C7 178.5(2) . . . . ?
C9 C10 C25 C30 -168.7(2) . . . . ?
C9 C10 C25 C26 7.2(4) . . . . ?
C25 C10 C9 N4 177.4(2) . . . . ?
C25 C30 C29 C28 0.2(4) . . . . ?
C25 C26 C27 C28 -0.7(5) . . . . ?
C4 C3 C2 N1 -178.6(2) . . . . ?
C4 C3 C2 C1 0.0(3) . . . . ?
C8 N4 C11 C12 -0.7(3) . . . . ?
C8 N4 C11 N3 179.07(19) . . . . ?
C8 N4 C9 C10 -179.1(2) . . . . ?
C13 N1 C2 C3 178.7(2) . . . . ?
C13 N1 C2 C1 0.1(4) . . . . ?
C13 C14 C19 C21 107.5(3) . . . . ?
C13 C14 C19 C20 -127.9(3) . . . . ?
C30 C25 C26 C27 2.1(4) . . . . ?
C30 C29 C28 C27 1.1(5) . . . . ?
C7 C6 C5 C4 -177.6(2) . . . . ?
C15 C16 C17 C18 -0.8(5) . . . . ?
C15 C14 C19 C21 -72.4(3) . . . . ?
C15 C14 C19 C20 52.2(3) . . . . ?
C16 C15 C14 C13 1.0(4) . . . . ?
C16 C15 C14 C19 -179.0(3) . . . . ?
C16 C17 C18 C13 -0.7(4) . . . . ?
C16 C17 C18 C22 178.2(3) . . . . ?
C26 C25 C30 C29 -1.8(4) . . . . ?
C14 C13 C18 C17 2.5(4) . . . . ?
C14 C13 C18 C22 -176.4(2) . . . . ?
C14 C15 C16 C17 0.6(5) . . . . ?
C29 C28 C27 C26 -0.9(5) . . . . ?
C18 C13 C14 C15 -2.7(3) . . . . ?
C18 C13 C14 C19 177.4(2) . . . . ?
C23 C22 C18 C13 115.5(3) . . . . ?
C23 C22 C18 C17 -63.4(3) . . . . ?
C24 C22 C18 C13 -120.3(3) . . . . ?
C24 C22 C18 C17 60.8(3) . . . . ?
O1 C31 N5 C32 -178.1(3) . . . . ?
O1 C31 N5 C33 6.8(5) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 16 electrons were 
found in a volume of 110Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.4[H2O] per Asymmetric Unit 
which account for 16 electrons 
per unit cell.
;
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 0.500 0.500 0.000 54.9 8.3 '0.8 H2O'
2 0.500 0.000 0.500 54.9 8.3 '0.8 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2542441'
loop_
_audit_author_name
_audit_author_address
'Meixin Zhao'
;East China University of Science and Technology
China
;
_audit_update_record             
;
2026-03-31 deposited with the CCDC.	2026-05-19 downloaded from the CCDC.
;
_audit_creation_date             2026-01-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H43 Cl2 N5 Ni O'
_chemical_formula_sum            'C40 H43 Cl2 N5 Ni O'
_chemical_formula_weight         739.40
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8014(2)
_cell_length_b                   15.5910(3)
_cell_length_c                   16.5325(3)
_cell_angle_alpha                116.0100(10)
_cell_angle_beta                 92.7180(10)
_cell_angle_gamma                105.9430(10)
_cell_volume                     2141.58(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      74.806
_cell_measurement_theta_min      3.032
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.904
_exptl_absorpt_coefficient_mu    2.058
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44850
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.883
_diffrn_reflns_theta_min         3.340
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7284
_reflns_number_total             8765
_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       'SAINT V8.41 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.41 (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         8765
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0335
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0480P)²+0.3177P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.0951
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H2(0.058) H3(0.073) H4(0.075) H5(0.08) H6(0.064) H7A(0.045)
 H7B(0.045) H13(0.061) H1(0.078) H11(0.072) H10(0.059) H9(0.061) H9A(0.063)
 H13A(0.053) H12A(0.074) H11A(0.078) H10A(0.084) H15(0.044) H19(0.043)
 H20(0.051) H21A(0.096) H21B(0.096) H21C(0.096) H22A(0.098) H22B(0.098)
 H22C(0.098) H23(0.063) H24A(0.124) H24B(0.124) H24C(0.124) H25A(0.1) H25B(0.1)
 H25C(0.1) H27A(0.073) H27B(0.073) H27C(0.073) H29(0.042) H30(0.042) H33(0.043)
 H34(0.044) H36(0.047) H37(0.045) H38(0.043) H39A(0.098) H39C(0.098)
 H39B(0.098) H39E(0.098) H39D(0.098) H39F(0.098) H40A(0.086) H40B(0.086)
 H12(0.086) H38A(0.047) H40D(0.059) H40E(0.059) H40F(0.059)
 Fixed X: H2(0.406953) H3(0.279064) H4(0.317749) H5(0.484815) H6(0.612697)
 H7A(0.702204) H7B(0.703194) H13(0.318847) H1(0.193563) H11(0.313141)
 H10(0.558003) H9(0.68329) H9A(0.731036) H13A(0.334469) H12A(0.237235)
 H11A(0.3869) H10A(0.633801) H15(0.756001) H19(0.46992) H20(0.802765)
 H21A(0.958582) H21B(1.012332) H21C(0.998902) H22A(0.634968) H22B(0.791082)
 H22C(0.737554) H23(0.458954) H24A(0.261343) H24B(0.22228) H24C(0.257546)
 H25A(0.583879) H25B(0.423522) H25C(0.459845) H27A(0.40168) H27B(0.408168)
 H27C(0.317537) H29(0.360289) H30(0.403568) H33(0.587393) H34(0.804902)
 H36(1.057261) H37(1.124508) H38(0.820193) H39A(1.18915) H39C(1.209216)
 H39B(1.174139) H39E(1.260358) H39D(1.109481) H39F(1.115098) H40A(0.949429)
 H40B(0.993779) H12(0.838981) H38A(1.030009) H40D(1.303174) H40E(1.153798)
 H40F(1.204383)
 Fixed Y: H2(0.691464) H3(0.60779) H4(0.684132) H5(0.845362) H6(0.930269)
 H7A(0.920153) H7B(0.916265) H13(0.885046) H1(0.987755) H11(1.125306)
 H10(1.160149) H9(1.057441) H9A(1.051737) H13A(0.886199) H12A(1.003678)
 H11A(1.145188) H10A(1.169219) H15(0.756671) H19(0.847919) H20(0.587877)
 H21A(0.714981) H21B(0.634502) H21C(0.731356) H22A(0.502339) H22B(0.492924)
 H22C(0.570522) H23(0.701972) H24A(0.75257) H24B(0.705945) H24C(0.639526)
 H25A(0.878679) H25B(0.852015) H25C(0.898883) H27A(0.423776) H27B(0.531464)
 H27C(0.48897) H29(0.375064) H30(0.316046) H33(0.337317) H34(0.427835)
 H36(0.602482) H37(0.723968) H38(0.84293) H39A(0.912573) H39C(1.018637)
 H39B(0.917937) H39E(0.972294) H39D(0.991753) H39F(0.878909) H40A(0.988243)
 H40B(1.06649) H12(0.979773) H38A(0.831707) H40D(1.013144) H40E(0.997847)
 H40F(1.079498)
 Fixed Z: H2(0.022667) H3(-0.127752) H4(-0.221357) H5(-0.163955) H6(-0.013664)
 H7A(0.122982) H7B(0.120673) H13(0.084871) H1(0.175784) H11(0.318871)
 H10(0.371046) H9(0.280134) H9A(0.268786) H13A(0.105784) H12A(0.206678)
 H11A(0.338626) H10A(0.369682) H15(0.093592) H19(0.248224) H20(0.177678)
 H21A(0.107554) H21B(0.12348) H21C(0.209403) H22A(0.036824) H22B(0.020768)
 H22C(-0.000293) H23(0.36447) H24A(0.273953) H24B(0.342315) H24C(0.24519)
 H25A(0.447455) H25B(0.467337) H25C(0.398904) H27A(0.147157) H27B(0.156434)
 H27C(0.216717) H29(0.274467) H30(0.37763) H33(0.513925) H34(0.612866)
 H36(0.668649) H37(0.607161) H38(0.387025) H39A(0.416016) H39C(0.417417)
 H39B(0.321668) H39E(0.387352) H39D(0.37911) H39F(0.330937) H40A(0.303816)
 H40B(0.411104) H12(0.37035) H38A(0.514286) H40D(0.580337) H40E(0.615984)
 H40F(0.580122)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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 0.82162(3) 0.66294(2) 0.39350(2) 0.02977(8) Uani 1 1 d . . . . .
Cl2 Cl 0.72163(4) 0.76926(3) 0.50863(3) 0.03725(10) Uani 1 1 d . . . . .
Cl1 Cl 0.93384(4) 0.55274(3) 0.29228(2) 0.03473(9) Uani 1 1 d . . . . .
O1 O 0.96423(12) 0.78548(8) 0.39404(8) 0.0378(2) Uani 1 1 d . . . . .
N1 N 0.63810(13) 0.62412(9) 0.28323(9) 0.0305(3) Uani 1 1 d . . . . .
N2 N 0.67270(13) 0.54091(9) 0.38451(8) 0.0282(3) Uani 1 1 d . . . . .
N3 N 0.93151(13) 0.64354(9) 0.51303(9) 0.0321(3) Uani 1 1 d . . . . .
N4 N 0.86867(14) 0.53284(10) 0.56817(9) 0.0315(3) Uani 1 1 d . . . . .
N5 N 1.00256(16) 0.92893(11) 0.38182(11) 0.0393(4) Uani 0.942(3) 1 d D . P A 1
C26 C 0.52362(19) 0.81957(12) 0.02059(11) 0.0358(3) Uani 1 1 d . . . . .
C31 C 0.4237(2) 0.72365(13) -0.01491(12) 0.0482(4) Uani 1 1 d . . . . .
H2 H 0.406953 0.691464 0.022667 0.058 Uiso 1 1 calc R U . . .
C30 C 0.3474(3) 0.67364(16) -0.10462(14) 0.0609(6) Uani 1 1 d . . . . .
H3 H 0.279064 0.607790 -0.127752 0.073 Uiso 1 1 calc R U . . .
C29 C 0.3699(3) 0.71853(18) -0.15994(13) 0.0626(6) Uani 1 1 d . . . . .
H4 H 0.317749 0.684132 -0.221357 0.075 Uiso 1 1 calc R U . . .
C28 C 0.4687(3) 0.8138(2) -0.12585(15) 0.0669(6) Uani 1 1 d . . . . .
H5 H 0.484815 0.845362 -0.163955 0.080 Uiso 1 1 calc R U . . .
C27 C 0.5450(2) 0.86428(17) -0.03638(14) 0.0534(5) Uani 1 1 d . . . . .
H6 H 0.612697 0.930269 -0.013664 0.064 Uiso 1 1 calc R U . . .
C25 C 0.60155(19) 0.88010(12) 0.12048(11) 0.0373(4) Uani 1 1 d . . . . .
H7A H 0.702204 0.920153 0.122982 0.045 Uiso 0.33(2) 1 calc R U P B 1
H7B H 0.703194 0.916265 0.120673 0.045 Uiso 0.67(2) 1 calc R U P B 2
C32 C 0.5128(18) 0.9616(7) 0.1740(6) 0.051(2) Uani 0.33(2) 1 d G . P B 1
C33 C 0.3674(18) 0.9409(6) 0.1430(7) 0.051(2) Uani 0.33(2) 1 d G . P B 1
H13 H 0.318847 0.885046 0.084871 0.061 Uiso 0.33(2) 1 calc R U P B 1
C34 C 0.2930(18) 1.0019(7) 0.1970(8) 0.065(3) Uani 0.33(2) 1 d G . P B 1
H1 H 0.193563 0.987755 0.175784 0.078 Uiso 0.33(2) 1 calc R U P B 1
C35 C 0.364(2) 1.0836(8) 0.2820(7) 0.060(3) Uani 0.33(2) 1 d G . P B 1
H11 H 0.313141 1.125306 0.318871 0.072 Uiso 0.33(2) 1 calc R U P B 1
C36 C 0.509(2) 1.1043(7) 0.3130(5) 0.049(4) Uani 0.33(2) 1 d G . P B 1
H10 H 0.558003 1.160149 0.371046 0.059 Uiso 0.33(2) 1 calc R U P B 1
C37 C 0.5839(19) 1.0433(7) 0.2590(6) 0.051(2) Uani 0.33(2) 1 d G . P B 1
H9 H 0.683290 1.057441 0.280134 0.061 Uiso 0.33(2) 1 calc R U P B 1
C37A C 0.6308(8) 1.0420(4) 0.2562(3) 0.0528(12) Uani 0.67(2) 1 d G . P B 2
H9A H 0.731036 1.051737 0.268786 0.063 Uiso 0.67(2) 1 calc R U P B 2
C32A C 0.5419(6) 0.9579(3) 0.1778(2) 0.0341(9) Uani 0.67(2) 1 d G . P B 2
C13A C 0.3952(6) 0.9436(3) 0.1594(4) 0.0441(10) Uani 0.67(2) 1 d G . P B 2
H13A H 0.334469 0.886199 0.105784 0.053 Uiso 0.67(2) 1 calc R U P B 2
C34A C 0.3375(9) 1.0134(4) 0.2193(6) 0.0613(15) Uani 0.67(2) 1 d G . P B 2
H12A H 0.237235 1.003678 0.206678 0.074 Uiso 0.67(2) 1 calc R U P B 2
C35A C 0.4264(13) 1.0975(4) 0.2977(5) 0.065(2) Uani 0.67(2) 1 d G . P B 2
H11A H 0.386900 1.145188 0.338626 0.078 Uiso 0.67(2) 1 calc R U P B 2
C36A C 0.5730(12) 1.1118(3) 0.3161(3) 0.070(2) Uani 0.67(2) 1 d G . P B 2
H10A H 0.633801 1.169219 0.369682 0.084 Uiso 0.67(2) 1 calc R U P B 2
C16 C 0.61095(17) 0.81296(11) 0.16443(11) 0.0347(3) Uani 1 1 d . . . . .
C17 C 0.69936(18) 0.75334(12) 0.13786(11) 0.0369(3) Uani 1 1 d . . . . .
H15 H 0.756001 0.756671 0.093592 0.044 Uiso 1 1 calc R U . . .
C18 C 0.70784(17) 0.68876(12) 0.17392(10) 0.0343(3) Uani 1 1 d . . . . .
C13 C 0.62417(16) 0.68493(11) 0.23972(11) 0.0313(3) Uani 1 1 d . . . . .
C14 C 0.53461(16) 0.74468(12) 0.26864(12) 0.0351(3) Uani 1 1 d . . . . .
C15 C 0.53062(17) 0.80736(12) 0.22937(12) 0.0361(3) Uani 1 1 d . . . . .
H19 H 0.469920 0.847919 0.248224 0.043 Uiso 1 1 calc R U . . .
C22 C 0.8014(2) 0.62192(14) 0.13871(11) 0.0425(4) Uani 1 1 d . . . . .
H20 H 0.802765 0.587877 0.177678 0.051 Uiso 1 1 calc R U . . .
C24 C 0.9565(2) 0.68090(18) 0.14538(16) 0.0638(6) Uani 1 1 d . . . . .
H21A H 0.958582 0.714981 0.107554 0.096 Uiso 1 1 calc R U . . .
H21B H 1.012332 0.634502 0.123480 0.096 Uiso 1 1 calc R U . . .
H21C H 0.998902 0.731356 0.209403 0.096 Uiso 1 1 calc R U . . .
C23 C 0.7353(3) 0.53955(16) 0.04018(15) 0.0652(6) Uani 1 1 d . . . . .
H22A H 0.634968 0.502339 0.036824 0.098 Uiso 1 1 calc R U . . .
H22B H 0.791082 0.492924 0.020768 0.098 Uiso 1 1 calc R U . . .
H22C H 0.737554 0.570522 -0.000293 0.098 Uiso 1 1 calc R U . . .
C19 C 0.4415(2) 0.74744(17) 0.34030(16) 0.0528(5) Uani 1 1 d . . . . .
H23 H 0.458954 0.701972 0.364470 0.063 Uiso 1 1 calc R U . . .
C20 C 0.2813(2) 0.7078(2) 0.2965(2) 0.0825(9) Uani 1 1 d . . . . .
H24A H 0.261343 0.752570 0.273953 0.124 Uiso 1 1 calc R U . . .
H24B H 0.222280 0.705945 0.342315 0.124 Uiso 1 1 calc R U . . .
H24C H 0.257546 0.639526 0.245190 0.124 Uiso 1 1 calc R U . . .
C21 C 0.4807(3) 0.8538(2) 0.42070(16) 0.0667(6) Uani 1 1 d . . . . .
H25A H 0.583879 0.878679 0.447455 0.100 Uiso 1 1 calc R U . . .
H25B H 0.423522 0.852015 0.467337 0.100 Uiso 1 1 calc R U . . .
H25C H 0.459845 0.898883 0.398904 0.100 Uiso 1 1 calc R U . . .
C2 C 0.53581(16) 0.54232(12) 0.26419(11) 0.0334(3) Uani 1 1 d . . . . .
C1 C 0.4045(2) 0.49232(14) 0.18970(13) 0.0487(5) Uani 1 1 d . . . . .
H27A H 0.401680 0.423776 0.147157 0.073 Uiso 1 1 calc R U . . .
H27B H 0.408168 0.531464 0.156434 0.073 Uiso 1 1 calc R U . . .
H27C H 0.317537 0.488970 0.216717 0.073 Uiso 1 1 calc R U . . .
C3 C 0.55075(16) 0.49338(11) 0.32251(11) 0.0306(3) Uani 1 1 d . . . . .
C4 C 0.44778(17) 0.40837(11) 0.31869(11) 0.0352(3) Uani 1 1 d . . . . .
H29 H 0.360289 0.375064 0.274467 0.042 Uiso 1 1 calc R U . . .
C5 C 0.47377(17) 0.37304(11) 0.37946(11) 0.0348(3) Uani 1 1 d . . . . .
H30 H 0.403568 0.316046 0.377630 0.042 Uiso 1 1 calc R U . . .
C6 C 0.60415(16) 0.42166(11) 0.44379(11) 0.0310(3) Uani 1 1 d . . . . .
C12 C 0.69902(15) 0.50614(11) 0.44248(10) 0.0282(3) Uani 1 1 d . . . . .
C7 C 0.64926(18) 0.39433(12) 0.51113(11) 0.0357(3) Uani 1 1 d . . . . .
H33 H 0.587393 0.337317 0.513925 0.043 Uiso 1 1 calc R U . . .
C8 C 0.77696(18) 0.44795(12) 0.56988(11) 0.0367(3) Uani 1 1 d . . . . .
H34 H 0.804902 0.427835 0.612866 0.044 Uiso 1 1 calc R U . . .
C11 C 0.83250(16) 0.56233(11) 0.50569(10) 0.0291(3) Uani 1 1 d . . . . .
C9 C 1.00179(18) 0.60154(13) 0.61938(11) 0.0395(4) Uani 1 1 d . . . . .
H36 H 1.057261 0.602482 0.668649 0.047 Uiso 1 1 calc R U . . .
C10 C 1.03758(18) 0.66801(13) 0.58472(11) 0.0378(3) Uani 1 1 d . . . . .
H37 H 1.124508 0.723968 0.607161 0.045 Uiso 1 1 calc R U . . .
C38 C 0.91986(18) 0.85058(12) 0.38767(11) 0.0357(4) Uani 0.942(3) 1 d . . P A 1
H38 H 0.820193 0.842930 0.387025 0.043 Uiso 0.942(3) 1 calc R U P A 1
C39 C 1.1562(2) 0.94590(17) 0.38444(19) 0.0651(6) Uani 1 1 d . U . . .
H39A H 1.189150 0.912573 0.416016 0.098 Uiso 0.942(3) 1 calc R U P A 1
H39C H 1.209216 1.018637 0.417417 0.098 Uiso 0.942(3) 1 calc R U P A 1
H39B H 1.174139 0.917937 0.321668 0.098 Uiso 0.942(3) 1 calc R U P A 1
H39E H 1.260358 0.972294 0.387352 0.098 Uiso 0.058(3) 1 calc R U P A 2
H39D H 1.109481 0.991753 0.379110 0.098 Uiso 0.058(3) 1 calc R U P A 2
H39F H 1.115098 0.878909 0.330937 0.098 Uiso 0.058(3) 1 calc R U P A 2
C40 C 0.9412(3) 0.99638(16) 0.36543(17) 0.0574(6) Uani 0.942(3) 1 d D . P A 1
H40A H 0.949429 0.988243 0.303816 0.086 Uiso 0.942(3) 1 calc R U P A 1
H40B H 0.993779 1.066490 0.411104 0.086 Uiso 0.942(3) 1 calc R U P A 1
H12 H 0.838981 0.979773 0.370350 0.086 Uiso 0.942(3) 1 calc R U P A 1
C38A C 1.036(3) 0.846(2) 0.464(2) 0.039(4) Uani 0.058(3) 1 d . . P A 2
H38A H 1.030009 0.831707 0.514286 0.047 Uiso 0.058(3) 1 calc R U P A 2
N5A N 1.129(3) 0.9369(17) 0.4795(15) 0.039(4) Uani 0.058(3) 1 d D . P A 2
C40A C 1.204(3) 1.0130(19) 0.5714(16) 0.039(4) Uani 0.058(3) 1 d D . P A 2
H40D H 1.303174 1.013144 0.580337 0.059 Uiso 0.058(3) 1 calc R U P A 2
H40E H 1.153798 0.997847 0.615984 0.059 Uiso 0.058(3) 1 calc R U P A 2
H40F H 1.204383 1.079498 0.580122 0.059 Uiso 0.058(3) 1 calc R U P A 2


_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 Cl2 2.3734(5) . ?
Ni1 Cl1 2.3776(5) . ?
Ni1 O1 2.0300(11) . ?
Ni1 N1 2.2470(12) . ?
Ni1 N2 1.9945(12) . ?
Ni1 N3 2.3786(12) . ?
O1 C38 1.250(2) . ?
O1 C38A 1.15(3) . ?
N1 C13 1.4473(17) . ?
N1 C2 1.283(2) . ?
N2 C3 1.3265(18) . ?
N2 C12 1.3371(18) . ?
N3 C11 1.3186(19) . ?
N3 C10 1.378(2) . ?
N4 C8 1.394(2) . ?
N4 C11 1.3695(18) . ?
N4 C9 1.378(2) . ?
N5 C38 1.314(2) . ?
N5 C39 1.451(3) . ?
N5 C40 1.457(2) . ?
C26 C31 1.382(3) . ?
C26 C27 1.390(2) . ?
C26 C25 1.523(2) . ?
C31 H2 0.9500 . ?
C31 C30 1.388(3) . ?
C30 H3 0.9500 . ?
C30 C29 1.368(3) . ?
C29 H4 0.9500 . ?
C29 C28 1.373(3) . ?
C28 H5 0.9500 . ?
C28 C27 1.385(3) . ?
C27 H6 0.9500 . ?
C25 H7A 1.0000 . ?
C25 H7B 1.0000 . ?
C25 C32 1.687(12) . ?
C25 C32A 1.465(5) . ?
C25 C16 1.5316(19) . ?
C32 C33 1.3900 . ?
C32 C37 1.3900 . ?
C33 H13 0.9500 . ?
C33 C34 1.3900 . ?
C34 H1 0.9500 . ?
C34 C35 1.3900 . ?
C35 H11 0.9500 . ?
C35 C36 1.3900 . ?
C36 H10 0.9500 . ?
C36 C37 1.3900 . ?
C37 H9 0.9500 . ?
C37A H9A 0.9500 . ?
C37A C32A 1.3900 . ?
C37A C36A 1.3900 . ?
C32A C13A 1.3900 . ?
C13A H13A 0.9500 . ?
C13A C34A 1.3900 . ?
C34A H12A 0.9500 . ?
C34A C35A 1.3900 . ?
C35A H11A 0.9500 . ?
C35A C36A 1.3900 . ?
C36A H10A 0.9500 . ?
C16 C17 1.389(2) . ?
C16 C15 1.380(2) . ?
C17 H15 0.9500 . ?
C17 C18 1.394(2) . ?
C18 C13 1.405(2) . ?
C18 C22 1.519(2) . ?
C13 C14 1.402(2) . ?
C14 C15 1.397(2) . ?
C14 C19 1.522(2) . ?
C15 H19 0.9500 . ?
C22 H20 1.0000 . ?
C22 C24 1.516(3) . ?
C22 C23 1.526(3) . ?
C24 H21A 0.9800 . ?
C24 H21B 0.9800 . ?
C24 H21C 0.9800 . ?
C23 H22A 0.9800 . ?
C23 H22B 0.9800 . ?
C23 H22C 0.9800 . ?
C19 H23 1.0000 . ?
C19 C20 1.529(3) . ?
C19 C21 1.527(3) . ?
C20 H24A 0.9800 . ?
C20 H24B 0.9800 . ?
C20 H24C 0.9800 . ?
C21 H25A 0.9800 . ?
C21 H25B 0.9800 . ?
C21 H25C 0.9800 . ?
C2 C1 1.496(2) . ?
C2 C3 1.4921(19) . ?
C1 H27A 0.9800 . ?
C1 H27B 0.9800 . ?
C1 H27C 0.9800 . ?
C3 C4 1.402(2) . ?
C4 H29 0.9500 . ?
C4 C5 1.384(2) . ?
C5 H30 0.9500 . ?
C5 C6 1.404(2) . ?
C6 C12 1.398(2) . ?
C6 C7 1.445(2) . ?
C12 C11 1.417(2) . ?
C7 H33 0.9500 . ?
C7 C8 1.344(2) . ?
C8 H34 0.9500 . ?
C9 H36 0.9500 . ?
C9 C10 1.366(2) . ?
C10 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39C 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39E 0.9800 . ?
C39 H39D 0.9800 . ?
C39 H39F 0.9800 . ?
C39 N5A 1.67(2) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H12 0.9800 . ?
C38A H38A 0.9500 . ?
C38A N5A 1.36(4) . ?
N5A C40A 1.445(19) . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?

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
Cl2 Ni1 Cl1 172.989(16) . . ?
Cl2 Ni1 N3 85.50(3) . . ?
Cl1 Ni1 N3 87.50(3) . . ?
O1 Ni1 Cl2 90.41(4) . . ?
O1 Ni1 Cl1 91.88(4) . . ?
O1 Ni1 N1 100.85(5) . . ?
O1 Ni1 N3 105.49(5) . . ?
N1 Ni1 Cl2 91.57(4) . . ?
N1 Ni1 Cl1 94.50(4) . . ?
N1 Ni1 N3 153.50(5) . . ?
N2 Ni1 Cl2 90.40(4) . . ?
N2 Ni1 Cl1 87.80(4) . . ?
N2 Ni1 O1 175.72(5) . . ?
N2 Ni1 N1 74.92(5) . . ?
N2 Ni1 N3 78.76(5) . . ?
C38 O1 Ni1 119.78(11) . . ?
C38A O1 Ni1 115.7(13) . . ?
C13 N1 Ni1 126.25(9) . . ?
C2 N1 Ni1 113.20(9) . . ?
C2 N1 C13 120.42(12) . . ?
C3 N2 Ni1 122.00(10) . . ?
C3 N2 C12 119.75(12) . . ?
C12 N2 Ni1 118.25(10) . . ?
C11 N3 Ni1 100.47(9) . . ?
C11 N3 C10 103.81(12) . . ?
C10 N3 Ni1 155.72(11) . . ?
C11 N4 C8 121.01(13) . . ?
C11 N4 C9 105.76(12) . . ?
C9 N4 C8 133.23(13) . . ?
C38 N5 C39 120.55(16) . . ?
C38 N5 C40 121.08(16) . . ?
C39 N5 C40 118.21(16) . . ?
C31 C26 C27 117.84(16) . . ?
C31 C26 C25 122.70(14) . . ?
C27 C26 C25 119.30(16) . . ?
C26 C31 H2 119.5 . . ?
C26 C31 C30 121.02(18) . . ?
C30 C31 H2 119.5 . . ?
C31 C30 H3 119.8 . . ?
C29 C30 C31 120.5(2) . . ?
C29 C30 H3 119.8 . . ?
C30 C29 H4 120.3 . . ?
C30 C29 C28 119.35(19) . . ?
C28 C29 H4 120.3 . . ?
C29 C28 H5 119.7 . . ?
C29 C28 C27 120.55(19) . . ?
C27 C28 H5 119.7 . . ?
C26 C27 H6 119.6 . . ?
C28 C27 C26 120.8(2) . . ?
C28 C27 H6 119.6 . . ?
C26 C25 H7A 108.2 . . ?
C26 C25 H7B 106.6 . . ?
C26 C25 C32 105.9(5) . . ?
C26 C25 C16 112.75(13) . . ?
C32 C25 H7A 108.2 . . ?
C32A C25 C26 113.8(2) . . ?
C32A C25 H7B 106.6 . . ?
C32A C25 C16 110.1(2) . . ?
C16 C25 H7A 108.2 . . ?
C16 C25 H7B 106.6 . . ?
C16 C25 C32 113.3(4) . . ?
C33 C32 C25 122.1(6) . . ?
C33 C32 C37 120.0 . . ?
C37 C32 C25 117.1(6) . . ?
C32 C33 H13 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H13 120.0 . . ?
C33 C34 H1 120.0 . . ?
C33 C34 C35 120.0 . . ?
C35 C34 H1 120.0 . . ?
C34 C35 H11 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H11 120.0 . . ?
C35 C36 H10 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H10 120.0 . . ?
C32 C37 H9 120.0 . . ?
C36 C37 C32 120.0 . . ?
C36 C37 H9 120.0 . . ?
C32A C37A H9A 120.0 . . ?
C32A C37A C36A 120.0 . . ?
C36A C37A H9A 120.0 . . ?
C37A C32A C25 119.1(3) . . ?
C13A C32A C25 120.6(3) . . ?
C13A C32A C37A 120.0 . . ?
C32A C13A H13A 120.0 . . ?
C32A C13A C34A 120.0 . . ?
C34A C13A H13A 120.0 . . ?
C13A C34A H12A 120.0 . . ?
C35A C34A C13A 120.0 . . ?
C35A C34A H12A 120.0 . . ?
C34A C35A H11A 120.0 . . ?
C34A C35A C36A 120.0 . . ?
C36A C35A H11A 120.0 . . ?
C37A C36A H10A 120.0 . . ?
C35A C36A C37A 120.0 . . ?
C35A C36A H10A 120.0 . . ?
C17 C16 C25 120.29(15) . . ?
C15 C16 C25 121.93(15) . . ?
C15 C16 C17 117.76(14) . . ?
C16 C17 H15 118.9 . . ?
C16 C17 C18 122.25(16) . . ?
C18 C17 H15 118.9 . . ?
C17 C18 C13 118.34(15) . . ?
C17 C18 C22 119.64(15) . . ?
C13 C18 C22 121.97(13) . . ?
C18 C13 N1 119.71(14) . . ?
C14 C13 N1 119.24(14) . . ?
C14 C13 C18 120.90(13) . . ?
C13 C14 C19 125.14(13) . . ?
C15 C14 C13 117.82(15) . . ?
C15 C14 C19 117.04(15) . . ?
C16 C15 C14 122.93(15) . . ?
C16 C15 H19 118.5 . . ?
C14 C15 H19 118.5 . . ?
C18 C22 H20 107.6 . . ?
C18 C22 C23 110.50(15) . . ?
C24 C22 C18 112.93(15) . . ?
C24 C22 H20 107.6 . . ?
C24 C22 C23 110.36(18) . . ?
C23 C22 H20 107.6 . . ?
C22 C24 H21A 109.5 . . ?
C22 C24 H21B 109.5 . . ?
C22 C24 H21C 109.5 . . ?
H21A C24 H21B 109.5 . . ?
H21A C24 H21C 109.5 . . ?
H21B C24 H21C 109.5 . . ?
C22 C23 H22A 109.5 . . ?
C22 C23 H22B 109.5 . . ?
C22 C23 H22C 109.5 . . ?
H22A C23 H22B 109.5 . . ?
H22A C23 H22C 109.5 . . ?
H22B C23 H22C 109.5 . . ?
C14 C19 H23 108.2 . . ?
C14 C19 C20 110.20(19) . . ?
C14 C19 C21 111.61(16) . . ?
C20 C19 H23 108.2 . . ?
C21 C19 H23 108.2 . . ?
C21 C19 C20 110.32(18) . . ?
C19 C20 H24A 109.5 . . ?
C19 C20 H24B 109.5 . . ?
C19 C20 H24C 109.5 . . ?
H24A C20 H24B 109.5 . . ?
H24A C20 H24C 109.5 . . ?
H24B C20 H24C 109.5 . . ?
C19 C21 H25A 109.5 . . ?
C19 C21 H25B 109.5 . . ?
C19 C21 H25C 109.5 . . ?
H25A C21 H25B 109.5 . . ?
H25A C21 H25C 109.5 . . ?
H25B C21 H25C 109.5 . . ?
N1 C2 C1 126.16(14) . . ?
N1 C2 C3 116.22(13) . . ?
C3 C2 C1 117.61(13) . . ?
C2 C1 H27A 109.5 . . ?
C2 C1 H27B 109.5 . . ?
C2 C1 H27C 109.5 . . ?
H27A C1 H27B 109.5 . . ?
H27A C1 H27C 109.5 . . ?
H27B C1 H27C 109.5 . . ?
N2 C3 C2 113.42(12) . . ?
N2 C3 C4 120.50(13) . . ?
C4 C3 C2 126.03(13) . . ?
C3 C4 H29 120.0 . . ?
C5 C4 C3 119.90(14) . . ?
C5 C4 H29 120.0 . . ?
C4 C5 H30 120.1 . . ?
C4 C5 C6 119.81(14) . . ?
C6 C5 H30 120.1 . . ?
C5 C6 C7 127.05(14) . . ?
C12 C6 C5 115.83(13) . . ?
C12 C6 C7 117.11(14) . . ?
N2 C12 C6 124.19(13) . . ?
N2 C12 C11 115.13(13) . . ?
C6 C12 C11 120.67(13) . . ?
C6 C7 H33 119.3 . . ?
C8 C7 C6 121.34(14) . . ?
C8 C7 H33 119.3 . . ?
N4 C8 H34 119.8 . . ?
C7 C8 N4 120.46(13) . . ?
C7 C8 H34 119.8 . . ?
N3 C11 N4 113.22(13) . . ?
N3 C11 C12 127.39(13) . . ?
N4 C11 C12 119.39(13) . . ?
N4 C9 H36 127.1 . . ?
C10 C9 N4 105.85(13) . . ?
C10 C9 H36 127.1 . . ?
N3 C10 H37 124.3 . . ?
C9 C10 N3 111.37(14) . . ?
C9 C10 H37 124.3 . . ?
O1 C38 N5 124.03(16) . . ?
O1 C38 H38 118.0 . . ?
N5 C38 H38 118.0 . . ?
N5 C39 H39A 109.5 . . ?
N5 C39 H39C 109.5 . . ?
N5 C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39C C39 H39B 109.5 . . ?
H39E C39 H39D 109.5 . . ?
H39E C39 H39F 109.5 . . ?
H39D C39 H39F 109.5 . . ?
N5A C39 H39E 109.5 . . ?
N5A C39 H39D 109.5 . . ?
N5A C39 H39F 109.5 . . ?
N5 C40 H40A 109.5 . . ?
N5 C40 H40B 109.5 . . ?
N5 C40 H12 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H12 109.5 . . ?
H40B C40 H12 109.5 . . ?
O1 C38A H38A 117.9 . . ?
O1 C38A N5A 124(2) . . ?
N5A C38A H38A 117.9 . . ?
C38A N5A C39 114.2(19) . . ?
C38A N5A C40A 121(2) . . ?
C40A N5A C39 125.0(18) . . ?
N5A C40A H40D 109.5 . . ?
N5A C40A H40E 109.5 . . ?
N5A C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 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 O1 C38 N5 -175.68(13) . . . . ?
Ni1 O1 C38A N5A -174(2) . . . . ?
Ni1 N1 C13 C18 75.60(17) . . . . ?
Ni1 N1 C13 C14 -99.99(15) . . . . ?
Ni1 N1 C2 C1 -175.24(15) . . . . ?
Ni1 N1 C2 C3 4.81(18) . . . . ?
Ni1 N2 C3 C2 -2.00(19) . . . . ?
Ni1 N2 C3 C4 -179.38(12) . . . . ?
Ni1 N2 C12 C6 179.89(11) . . . . ?
Ni1 N2 C12 C11 0.66(18) . . . . ?
Ni1 N3 C11 N4 179.88(10) . . . . ?
Ni1 N3 C11 C12 -0.34(18) . . . . ?
Ni1 N3 C10 C9 -180.0(2) . . . . ?
O1 C38A N5A C39 -12(4) . . . . ?
O1 C38A N5A C40A 173(3) . . . . ?
N1 C13 C14 C15 176.02(13) . . . . ?
N1 C13 C14 C19 -3.5(2) . . . . ?
N1 C2 C3 N2 -2.3(2) . . . . ?
N1 C2 C3 C4 174.92(16) . . . . ?
N2 C3 C4 C5 -0.6(2) . . . . ?
N2 C12 C11 N3 -0.1(2) . . . . ?
N2 C12 C11 N4 179.64(13) . . . . ?
N4 C9 C10 N3 -0.1(2) . . . . ?
C26 C31 C30 C29 0.1(3) . . . . ?
C26 C25 C32 C33 27.1(6) . . . . ?
C26 C25 C32 C37 -163.0(5) . . . . ?
C26 C25 C32A C37A -154.4(2) . . . . ?
C26 C25 C32A C13A 31.8(3) . . . . ?
C26 C25 C16 C17 69.9(2) . . . . ?
C26 C25 C16 C15 -108.56(18) . . . . ?
C31 C26 C27 C28 -0.3(3) . . . . ?
C31 C26 C25 C32 -99.6(5) . . . . ?
C31 C26 C25 C32A -101.4(3) . . . . ?
C31 C26 C25 C16 24.9(2) . . . . ?
C31 C30 C29 C28 -0.1(3) . . . . ?
C30 C29 C28 C27 0.0(4) . . . . ?
C29 C28 C27 C26 0.2(4) . . . . ?
C27 C26 C31 C30 0.1(3) . . . . ?
C27 C26 C25 C32 75.7(5) . . . . ?
C27 C26 C25 C32A 73.9(3) . . . . ?
C27 C26 C25 C16 -159.85(17) . . . . ?
C25 C26 C31 C30 175.44(19) . . . . ?
C25 C26 C27 C28 -175.8(2) . . . . ?
C25 C32 C33 C34 169.5(8) . . . . ?
C25 C32 C37 C36 -170.1(8) . . . . ?
C25 C32A C13A C34A 173.7(3) . . . . ?
C25 C16 C17 C18 -177.97(14) . . . . ?
C25 C16 C15 C14 178.29(15) . . . . ?
C32 C25 C16 C17 -169.9(6) . . . . ?
C32 C25 C16 C15 11.7(6) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C32 C37 C36 0.0 . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C35 C36 C37 C32 0.0 . . . . ?
C37 C32 C33 C34 0.0 . . . . ?
C37A C32A C13A C34A 0.0 . . . . ?
C32A C25 C16 C17 -161.9(2) . . . . ?
C32A C25 C16 C15 19.7(3) . . . . ?
C32A C37A C36A C35A 0.0 . . . . ?
C32A C13A C34A C35A 0.0 . . . . ?
C13A C34A C35A C36A 0.0 . . . . ?
C34A C35A C36A C37A 0.0 . . . . ?
C36A C37A C32A C25 -173.8(3) . . . . ?
C36A C37A C32A C13A 0.0 . . . . ?
C16 C25 C32 C33 -97.0(6) . . . . ?
C16 C25 C32 C37 72.9(6) . . . . ?
C16 C25 C32A C37A 78.0(3) . . . . ?
C16 C25 C32A C13A -95.8(3) . . . . ?
C16 C17 C18 C13 -0.4(2) . . . . ?
C16 C17 C18 C22 177.17(15) . . . . ?
C17 C16 C15 C14 -0.2(2) . . . . ?
C17 C18 C13 N1 -175.67(13) . . . . ?
C17 C18 C13 C14 -0.2(2) . . . . ?
C17 C18 C22 C24 54.7(2) . . . . ?
C17 C18 C22 C23 -69.4(2) . . . . ?
C18 C13 C14 C15 0.5(2) . . . . ?
C18 C13 C14 C19 -179.06(16) . . . . ?
C13 N1 C2 C1 8.8(3) . . . . ?
C13 N1 C2 C3 -171.15(14) . . . . ?
C13 C18 C22 C24 -127.84(17) . . . . ?
C13 C18 C22 C23 108.01(19) . . . . ?
C13 C14 C15 C16 -0.3(2) . . . . ?
C13 C14 C19 C20 -115.73(18) . . . . ?
C13 C14 C19 C21 121.34(18) . . . . ?
C15 C16 C17 C18 0.5(2) . . . . ?
C15 C14 C19 C20 64.7(2) . . . . ?
C15 C14 C19 C21 -58.2(2) . . . . ?
C22 C18 C13 N1 6.9(2) . . . . ?
C22 C18 C13 C14 -177.62(15) . . . . ?
C19 C14 C15 C16 179.26(16) . . . . ?
C2 N1 C13 C18 -109.00(17) . . . . ?
C2 N1 C13 C14 75.4(2) . . . . ?
C2 C3 C4 C5 -177.61(16) . . . . ?
C1 C2 C3 N2 177.75(15) . . . . ?
C1 C2 C3 C4 -5.0(3) . . . . ?
C3 N2 C12 C6 -1.0(2) . . . . ?
C3 N2 C12 C11 179.81(14) . . . . ?
C3 C4 C5 C6 -0.9(2) . . . . ?
C4 C5 C6 C12 1.4(2) . . . . ?
C4 C5 C6 C7 -179.29(16) . . . . ?
C5 C6 C12 N2 -0.5(2) . . . . ?
C5 C6 C12 C11 178.67(14) . . . . ?
C5 C6 C7 C8 -179.29(16) . . . . ?
C6 C12 C11 N3 -179.39(15) . . . . ?
C6 C12 C11 N4 0.4(2) . . . . ?
C6 C7 C8 N4 1.0(2) . . . . ?
C12 N2 C3 C2 178.88(13) . . . . ?
C12 N2 C3 C4 1.5(2) . . . . ?
C12 C6 C7 C8 0.0(2) . . . . ?
C7 C6 C12 N2 -179.89(14) . . . . ?
C7 C6 C12 C11 -0.7(2) . . . . ?
C8 N4 C11 N3 -179.54(13) . . . . ?
C8 N4 C11 C12 0.7(2) . . . . ?
C8 N4 C9 C10 179.61(16) . . . . ?
C11 N3 C10 C9 0.19(19) . . . . ?
C11 N4 C8 C7 -1.4(2) . . . . ?
C11 N4 C9 C10 0.00(18) . . . . ?
C9 N4 C8 C7 179.07(17) . . . . ?
C9 N4 C11 N3 0.13(18) . . . . ?
C9 N4 C11 C12 -179.67(14) . . . . ?
C10 N3 C11 N4 -0.20(17) . . . . ?
C10 N3 C11 C12 179.59(15) . . . . ?
C39 N5 C38 O1 -1.3(3) . . . . ?
C40 N5 C38 O1 173.85(18) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 84 electrons were 
found in a volume of 424Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C4H8O] per Asymmetric Unit 
which account for 80 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 424.4 84.2 '2 THF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_cu_20251031_y82240206_1_a
_database_code_depnum_ccdc_archive 'CCDC 2542445'
loop_
_audit_author_name
_audit_author_address
'Meixin Zhao'
;East China University of Science and Technology
China
;
_audit_update_record             
;
2026-03-31 deposited with the CCDC.	2026-05-19 downloaded from the CCDC.
;
_audit_creation_date             2026-01-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H26 Cl2 N4 Ni'
_chemical_formula_sum            'C24 H26 Cl2 N4 Ni'
_chemical_formula_weight         500.10
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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                   14.6615(2)
_cell_length_b                   15.7274(3)
_cell_length_c                   19.5070(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4498.07(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      74.428
_cell_measurement_theta_min      4.705
_shelx_estimated_absorpt_T_max   0.948
_shelx_estimated_absorpt_T_min   0.870
_exptl_absorpt_coefficient_mu    3.576
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0910 before and 0.0621 after correction.
The Ratio of minimum to maximum transmission is 0.8699.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light red'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39760
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.537
_diffrn_reflns_theta_min         4.705
_diffrn_ambient_temperature      200.00
_diffrn_detector                 'photon counting detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'PHOTON III detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms Diamond II'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3888
_reflns_number_total             4590
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.906
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4590
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0473P)²+3.5322P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.0981
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H2(0.05) H3(0.049) H4(0.051) H5(0.049) H8(0.041) H9(0.037)
 H12A(0.045) H12B(0.045) H12C(0.045) H15(0.036) H16(0.038) H17(0.034)
 H19(0.035) H20A(0.071) H20B(0.071) H20C(0.071) H21(0.03) H22A(0.054)
 H22B(0.054) H22C(0.054) H23A(0.055) H23B(0.055) H23C(0.055) H24A(0.056)
 H24B(0.056) H24C(0.056)
 Fixed X: H2(0.298859) H3(0.279686) H4(0.355175) H5(0.449269) H8(0.558802)
 H9(0.63171) H12A(0.70769) H12B(0.659241) H12C(0.730106) H15(0.761717)
 H16(0.713292) H17(0.595642) H19(0.6628) H20A(0.846496) H20B(0.793247)
 H20C(0.817401) H21(0.484211) H22A(0.489281) H22B(0.592497) H22C(0.545008)
 H23A(0.761481) H23B(0.733874) H23C(0.656438) H24A(0.395467) H24B(0.368522)
 H24C(0.431636)
 Fixed Y: H2(1.033863) H3(1.089519) H4(1.033815) H5(0.936395) H8(0.808165)
 H9(0.715653) H12A(0.616524) H12B(0.599533) H12C(0.676287) H15(0.666166)
 H16(0.526724) H17(0.470937) H19(0.814125) H20A(0.758296) H20B(0.756105)
 H20C(0.845288) H21(0.577688) H22A(0.435859) H22B(0.46684) H22C(0.410174)
 H23A(0.806359) H23B(0.892228) H23C(0.832855) H24A(0.569091) H24B(0.494244)
 H24C(0.474504)
 Fixed Z: H2(0.404755) H3(0.521927) H4(0.64871) H5(0.697164) H8(0.681487)
 H9(0.605084) H12A(0.445065) H12B(0.517292) H12C(0.50929) H15(0.230117)
 H16(0.213991) H17(0.279896) H19(0.349251) H20A(0.330278) H20B(0.401871)
 H20C(0.366789) H21(0.420366) H22A(0.453102) H22B(0.443713) H22C(0.385669)
 H23A(0.22293) H23B(0.261749) H23C(0.229322) H24A(0.319452) H24B(0.371208)
 H24C(0.306194)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.46307(2) 0.79366(2) 0.39785(2) 0.02395(11) Uani 1 1 d . . . . .
Cl2 Cl 0.47231(4) 0.82898(4) 0.28888(3) 0.03883(15) Uani 1 1 d . . . . .
Cl1 Cl 0.34183(3) 0.71284(3) 0.42790(3) 0.03652(14) Uani 1 1 d . . . . .
N3 N 0.38393(13) 0.94072(13) 0.44377(10) 0.0337(4) Uani 1 1 d . . . . .
N4 N 0.36779(13) 0.99109(12) 0.55072(10) 0.0333(4) Uani 1 1 d . . . . .
N2 N 0.50517(11) 0.81367(10) 0.49449(9) 0.0229(3) Uani 1 1 d . . . . .
N1 N 0.57123(11) 0.70842(10) 0.40610(8) 0.0205(3) Uani 1 1 d . . . . .
C11 C 0.40711(14) 0.93122(13) 0.50847(11) 0.0281(4) Uani 1 1 d . . . . .
C10 C 0.32691(16) 1.01063(16) 0.44446(14) 0.0415(6) Uani 1 1 d . . . . .
H2 H 0.298859 1.033863 0.404755 0.050 Uiso 1 1 calc R U . . .
C9 C 0.31580(16) 1.04213(15) 0.50870(14) 0.0410(6) Uani 1 1 d . . . . .
H3 H 0.279686 1.089519 0.521927 0.049 Uiso 1 1 calc R U . . .
C8 C 0.38389(18) 0.99219(16) 0.62078(13) 0.0424(6) Uani 1 1 d . . . . .
H4 H 0.355175 1.033815 0.648710 0.051 Uiso 1 1 calc R U . . .
C7 C 0.43944(18) 0.93514(17) 0.64904(12) 0.0410(6) Uani 1 1 d . . . . .
H5 H 0.449269 0.936395 0.697164 0.049 Uiso 1 1 calc R U . . .
C6 C 0.48511(15) 0.87141(14) 0.60831(11) 0.0304(4) Uani 1 1 d . . . . .
C12 C 0.46756(13) 0.87016(13) 0.53755(11) 0.0255(4) Uani 1 1 d . . . . .
C5 C 0.54618(16) 0.81103(15) 0.63378(12) 0.0344(5) Uani 1 1 d . . . . .
H8 H 0.558802 0.808165 0.681487 0.041 Uiso 1 1 calc R U . . .
C4 C 0.58808(15) 0.75544(14) 0.58874(11) 0.0309(4) Uani 1 1 d . . . . .
H9 H 0.631710 0.715653 0.605084 0.037 Uiso 1 1 calc R U . . .
C3 C 0.56604(13) 0.75805(13) 0.51941(10) 0.0236(4) Uani 1 1 d . . . . .
C2 C 0.60617(13) 0.70136(12) 0.46616(10) 0.0221(4) Uani 1 1 d . . . . .
C1 C 0.68235(14) 0.64345(14) 0.48617(11) 0.0303(4) Uani 1 1 d . . . . .
H12A H 0.707690 0.616524 0.445065 0.045 Uiso 1 1 calc R U . . .
H12B H 0.659241 0.599533 0.517292 0.045 Uiso 1 1 calc R U . . .
H12C H 0.730106 0.676287 0.509290 0.045 Uiso 1 1 calc R U . . .
C13 C 0.60868(12) 0.65773(12) 0.35065(10) 0.0208(4) Uani 1 1 d . . . . .
C14 C 0.67599(13) 0.69395(12) 0.30921(10) 0.0236(4) Uani 1 1 d . . . . .
C15 C 0.71478(14) 0.64355(14) 0.25830(11) 0.0297(4) Uani 1 1 d . . . . .
H15 H 0.761717 0.666166 0.230117 0.036 Uiso 1 1 calc R U . . .
C16 C 0.68556(16) 0.56078(14) 0.24839(11) 0.0319(5) Uani 1 1 d . . . . .
H16 H 0.713292 0.526724 0.213991 0.038 Uiso 1 1 calc R U . . .
C17 C 0.61620(15) 0.52727(13) 0.28825(11) 0.0285(4) Uani 1 1 d . . . . .
H17 H 0.595642 0.470937 0.279896 0.034 Uiso 1 1 calc R U . . .
C18 C 0.57600(13) 0.57488(12) 0.34049(10) 0.0231(4) Uani 1 1 d . . . . .
C19 C 0.70887(14) 0.78446(13) 0.31998(12) 0.0295(4) Uani 1 1 d . . . . .
H19 H 0.662800 0.814125 0.349251 0.035 Uiso 1 1 calc R U . . .
C20 C 0.79961(18) 0.78619(19) 0.35814(15) 0.0476(6) Uani 1 1 d . . . . .
H20A H 0.846496 0.758296 0.330278 0.071 Uiso 1 1 calc R U . . .
H20B H 0.793247 0.756105 0.401871 0.071 Uiso 1 1 calc R U . . .
H20C H 0.817401 0.845288 0.366789 0.071 Uiso 1 1 calc R U . . .
C22 C 0.50144(13) 0.53562(13) 0.38417(11) 0.0248(4) Uani 1 1 d . . . . .
H21 H 0.484211 0.577688 0.420366 0.030 Uiso 1 1 calc R U . . .
C24 C 0.53508(16) 0.45486(14) 0.41987(13) 0.0358(5) Uani 1 1 d . . . . .
H22A H 0.489281 0.435859 0.453102 0.054 Uiso 1 1 calc R U . . .
H22B H 0.592497 0.466840 0.443713 0.054 Uiso 1 1 calc R U . . .
H22C H 0.545008 0.410174 0.385669 0.054 Uiso 1 1 calc R U . . .
C21 C 0.71579(16) 0.83337(14) 0.25243(13) 0.0363(5) Uani 1 1 d . . . . .
H23A H 0.761481 0.806359 0.222930 0.055 Uiso 1 1 calc R U . . .
H23B H 0.733874 0.892228 0.261749 0.055 Uiso 1 1 calc R U . . .
H23C H 0.656438 0.832855 0.229322 0.055 Uiso 1 1 calc R U . . .
C23 C 0.41669(15) 0.51667(17) 0.34143(12) 0.0377(5) Uani 1 1 d . . . . .
H24A H 0.395467 0.569091 0.319452 0.056 Uiso 1 1 calc R U . . .
H24B H 0.368522 0.494244 0.371208 0.056 Uiso 1 1 calc R U . . .
H24C H 0.431636 0.474504 0.306194 0.056 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 Cl2 2.2011(6) . ?
Ni1 Cl1 2.2626(6) . ?
Ni1 N2 2.0084(17) . ?
Ni1 N1 2.0828(16) . ?
N3 C11 1.315(3) . ?
N3 C10 1.381(3) . ?
N4 C11 1.378(3) . ?
N4 C9 1.377(3) . ?
N4 C8 1.387(3) . ?
N2 C12 1.341(3) . ?
N2 C3 1.341(3) . ?
N1 C2 1.284(3) . ?
N1 C13 1.451(2) . ?
C11 C12 1.425(3) . ?
C10 H2 0.9500 . ?
C10 C9 1.357(4) . ?
C9 H3 0.9500 . ?
C8 H4 0.9500 . ?
C8 C7 1.331(4) . ?
C7 H5 0.9500 . ?
C7 C6 1.444(3) . ?
C6 C12 1.404(3) . ?
C6 C5 1.396(3) . ?
C5 H8 0.9500 . ?
C5 C4 1.383(3) . ?
C4 H9 0.9500 . ?
C4 C3 1.391(3) . ?
C3 C2 1.490(3) . ?
C2 C1 1.493(3) . ?
C1 H12A 0.9800 . ?
C1 H12B 0.9800 . ?
C1 H12C 0.9800 . ?
C13 C14 1.397(3) . ?
C13 C18 1.402(3) . ?
C14 C15 1.392(3) . ?
C14 C19 1.517(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.395(3) . ?
C18 C22 1.517(3) . ?
C19 H19 1.0000 . ?
C19 C20 1.525(3) . ?
C19 C21 1.529(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 H21 1.0000 . ?
C22 C24 1.530(3) . ?
C22 C23 1.526(3) . ?
C24 H22A 0.9800 . ?
C24 H22B 0.9800 . ?
C24 H22C 0.9800 . ?
C21 H23A 0.9800 . ?
C21 H23B 0.9800 . ?
C21 H23C 0.9800 . ?
C23 H24A 0.9800 . ?
C23 H24B 0.9800 . ?
C23 H24C 0.9800 . ?

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
Cl2 Ni1 Cl1 116.13(3) . . ?
N2 Ni1 Cl2 147.99(5) . . ?
N2 Ni1 Cl1 94.95(5) . . ?
N2 Ni1 N1 78.13(7) . . ?
N1 Ni1 Cl2 100.97(5) . . ?
N1 Ni1 Cl1 102.50(5) . . ?
C11 N3 C10 103.7(2) . . ?
C11 N4 C8 121.8(2) . . ?
C9 N4 C11 105.9(2) . . ?
C9 N4 C8 132.3(2) . . ?
C12 N2 Ni1 124.42(14) . . ?
C3 N2 Ni1 116.27(13) . . ?
C3 N2 C12 118.60(18) . . ?
C2 N1 Ni1 115.47(13) . . ?
C2 N1 C13 118.80(16) . . ?
C13 N1 Ni1 125.73(12) . . ?
N3 C11 N4 112.8(2) . . ?
N3 C11 C12 128.27(19) . . ?
N4 C11 C12 118.87(19) . . ?
N3 C10 H2 124.1 . . ?
C9 C10 N3 111.8(2) . . ?
C9 C10 H2 124.1 . . ?
N4 C9 H3 127.2 . . ?
C10 C9 N4 105.7(2) . . ?
C10 C9 H3 127.2 . . ?
N4 C8 H4 119.9 . . ?
C7 C8 N4 120.2(2) . . ?
C7 C8 H4 119.9 . . ?
C8 C7 H5 119.2 . . ?
C8 C7 C6 121.6(2) . . ?
C6 C7 H5 119.2 . . ?
C12 C6 C7 117.8(2) . . ?
C5 C6 C7 125.0(2) . . ?
C5 C6 C12 117.2(2) . . ?
N2 C12 C11 116.93(18) . . ?
N2 C12 C6 123.3(2) . . ?
C6 C12 C11 119.73(19) . . ?
C6 C5 H8 120.4 . . ?
C4 C5 C6 119.2(2) . . ?
C4 C5 H8 120.4 . . ?
C5 C4 H9 120.1 . . ?
C5 C4 C3 119.7(2) . . ?
C3 C4 H9 120.1 . . ?
N2 C3 C4 121.76(19) . . ?
N2 C3 C2 113.61(17) . . ?
C4 C3 C2 124.64(19) . . ?
N1 C2 C3 115.28(17) . . ?
N1 C2 C1 126.15(18) . . ?
C3 C2 C1 118.57(17) . . ?
C2 C1 H12A 109.5 . . ?
C2 C1 H12B 109.5 . . ?
C2 C1 H12C 109.5 . . ?
H12A C1 H12B 109.5 . . ?
H12A C1 H12C 109.5 . . ?
H12B C1 H12C 109.5 . . ?
C14 C13 N1 118.32(17) . . ?
C14 C13 C18 122.57(18) . . ?
C18 C13 N1 119.11(17) . . ?
C13 C14 C19 121.79(18) . . ?
C15 C14 C13 117.98(18) . . ?
C15 C14 C19 120.21(18) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.59(19) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.46(19) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.1(2) . . ?
C18 C17 H17 119.5 . . ?
C13 C18 C22 123.01(17) . . ?
C17 C18 C13 117.23(18) . . ?
C17 C18 C22 119.75(18) . . ?
C14 C19 H19 107.6 . . ?
C14 C19 C20 111.19(19) . . ?
C14 C19 C21 111.95(18) . . ?
C20 C19 H19 107.6 . . ?
C20 C19 C21 110.72(19) . . ?
C21 C19 H19 107.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C22 H21 108.0 . . ?
C18 C22 C24 111.17(17) . . ?
C18 C22 C23 111.06(17) . . ?
C24 C22 H21 108.0 . . ?
C23 C22 H21 108.0 . . ?
C23 C22 C24 110.43(18) . . ?
C22 C24 H22A 109.5 . . ?
C22 C24 H22B 109.5 . . ?
C22 C24 H22C 109.5 . . ?
H22A C24 H22B 109.5 . . ?
H22A C24 H22C 109.5 . . ?
H22B C24 H22C 109.5 . . ?
C19 C21 H23A 109.5 . . ?
C19 C21 H23B 109.5 . . ?
C19 C21 H23C 109.5 . . ?
H23A C21 H23B 109.5 . . ?
H23A C21 H23C 109.5 . . ?
H23B C21 H23C 109.5 . . ?
C22 C23 H24A 109.5 . . ?
C22 C23 H24B 109.5 . . ?
C22 C23 H24C 109.5 . . ?
H24A C23 H24B 109.5 . . ?
H24A C23 H24C 109.5 . . ?
H24B C23 H24C 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 N2 C12 C11 -13.4(3) . . . . ?
Ni1 N2 C12 C6 166.63(15) . . . . ?
Ni1 N2 C3 C4 -168.19(15) . . . . ?
Ni1 N2 C3 C2 11.9(2) . . . . ?
Ni1 N1 C2 C3 -2.4(2) . . . . ?
Ni1 N1 C2 C1 178.38(16) . . . . ?
Ni1 N1 C13 C14 86.3(2) . . . . ?
Ni1 N1 C13 C18 -93.5(2) . . . . ?
N3 C11 C12 N2 -1.2(3) . . . . ?
N3 C11 C12 C6 178.7(2) . . . . ?
N3 C10 C9 N4 0.3(3) . . . . ?
N4 C11 C12 N2 -179.24(18) . . . . ?
N4 C11 C12 C6 0.7(3) . . . . ?
N4 C8 C7 C6 0.6(4) . . . . ?
N2 C3 C2 N1 -6.0(3) . . . . ?
N2 C3 C2 C1 173.20(18) . . . . ?
N1 C13 C14 C15 176.89(18) . . . . ?
N1 C13 C14 C19 -1.2(3) . . . . ?
N1 C13 C18 C17 -177.69(17) . . . . ?
N1 C13 C18 C22 1.2(3) . . . . ?
C11 N3 C10 C9 -0.3(3) . . . . ?
C11 N4 C9 C10 -0.2(2) . . . . ?
C11 N4 C8 C7 0.8(4) . . . . ?
C10 N3 C11 N4 0.2(2) . . . . ?
C10 N3 C11 C12 -177.9(2) . . . . ?
C9 N4 C11 N3 0.0(2) . . . . ?
C9 N4 C11 C12 178.27(19) . . . . ?
C9 N4 C8 C7 -178.9(2) . . . . ?
C8 N4 C11 N3 -179.8(2) . . . . ?
C8 N4 C11 C12 -1.5(3) . . . . ?
C8 N4 C9 C10 179.5(2) . . . . ?
C8 C7 C6 C12 -1.4(4) . . . . ?
C8 C7 C6 C5 178.1(2) . . . . ?
C7 C6 C12 N2 -179.4(2) . . . . ?
C7 C6 C12 C11 0.7(3) . . . . ?
C7 C6 C5 C4 -177.5(2) . . . . ?
C6 C5 C4 C3 -2.7(3) . . . . ?
C12 N2 C3 C4 2.6(3) . . . . ?
C12 N2 C3 C2 -177.30(17) . . . . ?
C12 C6 C5 C4 2.0(3) . . . . ?
C5 C6 C12 N2 1.1(3) . . . . ?
C5 C6 C12 C11 -178.88(19) . . . . ?
C5 C4 C3 N2 0.4(3) . . . . ?
C5 C4 C3 C2 -179.7(2) . . . . ?
C4 C3 C2 N1 174.06(19) . . . . ?
C4 C3 C2 C1 -6.7(3) . . . . ?
C3 N2 C12 C11 176.58(17) . . . . ?
C3 N2 C12 C6 -3.4(3) . . . . ?
C2 N1 C13 C14 -93.9(2) . . . . ?
C2 N1 C13 C18 86.3(2) . . . . ?
C13 N1 C2 C3 177.75(16) . . . . ?
C13 N1 C2 C1 -1.4(3) . . . . ?
C13 C14 C15 C16 1.5(3) . . . . ?
C13 C14 C19 C20 101.0(2) . . . . ?
C13 C14 C19 C21 -134.6(2) . . . . ?
C13 C18 C22 C24 -120.8(2) . . . . ?
C13 C18 C22 C23 115.9(2) . . . . ?
C14 C13 C18 C17 2.6(3) . . . . ?
C14 C13 C18 C22 -178.59(18) . . . . ?
C14 C15 C16 C17 1.1(3) . . . . ?
C15 C14 C19 C20 -77.1(3) . . . . ?
C15 C14 C19 C21 47.3(3) . . . . ?
C15 C16 C17 C18 -1.9(3) . . . . ?
C16 C17 C18 C13 0.1(3) . . . . ?
C16 C17 C18 C22 -178.77(19) . . . . ?
C17 C18 C22 C24 58.1(3) . . . . ?
C17 C18 C22 C23 -65.3(2) . . . . ?
C18 C13 C14 C15 -3.4(3) . . . . ?
C18 C13 C14 C19 178.52(18) . . . . ?
C19 C14 C15 C16 179.6(2) . . . . ?

_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_cu_20251208_y18242008_ni_al_a
_database_code_depnum_ccdc_archive 'CCDC 2542443'
loop_
_audit_author_name
_audit_author_address
'Meixin Zhao'
;East China University of Science and Technology
China
;
_audit_update_record             
;
2026-03-31 deposited with the CCDC.	2026-05-19 downloaded from the CCDC.
;
_audit_creation_date             2026-01-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H52 Cl N4 Ni O2, C2 H5 Al Cl3, C4 H7 O'
_chemical_formula_sum            'C51 H64 Al Cl4 N4 Ni O3'
_chemical_formula_weight         1008.55
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.6838(5)
_cell_length_b                   14.2840(5)
_cell_length_c                   16.1028(6)
_cell_angle_alpha                101.275(2)
_cell_angle_beta                 90.059(2)
_cell_angle_gamma                108.916(2)
_cell_volume                     2912.95(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      74.481
_cell_measurement_theta_min      3.343
_shelx_estimated_absorpt_T_max   0.926
_shelx_estimated_absorpt_T_min   0.838
_exptl_absorpt_coefficient_mu    2.621
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.4487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1203 before and 0.0729 after correction.
The Ratio of minimum to maximum transmission is 0.5953.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1062
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            50560
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.167
_diffrn_reflns_theta_min         2.805
_diffrn_ambient_temperature      150.00
_diffrn_detector                 'photon counting detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'PHOTON III detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms Diamond II'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9367
_reflns_number_total             11858
_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       'SAINT V8.41 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.41 (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         11858
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0508
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0886P)²+0.7202P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1570
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{H50B, H50D}
2. Others
 Fixed Uiso: H1(0.061) H3(0.067) H4(0.08) H5(0.086) H6(0.077) H7(0.046)
 H9(0.042) H13(0.038) H15(0.063) H16(0.076) H17(0.073) H18(0.059) H19(0.049)
 H20(0.043) H21A(0.072) H21B(0.072) H21C(0.072) H23(0.042) H24(0.046)
 H27(0.036) H28A(0.06) H28B(0.06) H28C(0.06) H29A(0.094) H29B(0.094)
 H29C(0.094) H31A(0.057) H31B(0.057) H31C(0.057) H32A(0.054) H32B(0.054)
 H32C(0.054) H32D(0.054) H33A(0.077) H33B(0.077) H33C(0.077) H33D(0.077)
 H34A(0.112) H34B(0.112) H34C(0.112) H34D(0.112) H35A(0.069) H35B(0.069)
 H36A(0.051) H36B(0.051) H37A(0.071) H37B(0.071) H38A(0.084) H38B(0.084)
 H39A(0.06) H39B(0.06) H40(0.048) H41(0.048) H43A(0.056) H43B(0.056)
 H43C(0.056) H44(0.048) H45(0.045) H50A(0.085) H50B(0.085) H50C(0.085)
 H50D(0.085) H51A(0.171) H51B(0.171) H51C(0.171) H46A(0.122) H46B(0.122)
 H47A(0.099) H47B(0.099) H48A(0.092) H48B(0.092) H49(0.111)
 Fixed X: H1(0.275707) H3(0.320482) H4(0.270586) H5(0.220845) H6(0.224709)
 H7(0.408282) H9(0.205296) H13(0.512738) H15(0.382598) H16(0.277151)
 H17(0.097665) H18(0.024688) H19(0.131173) H20(0.211187) H21A(0.084847)
 H21B(0.12895) H21C(0.044556) H23(0.503086) H24(0.517747) H27(0.581544)
 H28A(0.654249) H28B(0.609419) H28C(0.714139) H29A(0.089611) H29B(0.205259)
 H29C(0.132928) H31A(0.409021) H31B(0.525788) H31C(0.438412) H32A(0.28406)
 H32B(0.399508) H32C(0.302643) H32D(0.418989) H33A(0.460285) H33B(0.365504)
 H33C(0.370775) H33D(0.250559) H34A(0.263044) H34B(0.373399) H34C(0.277538)
 H34D(0.400399) H35A(0.381277) H35B(0.257247) H36A(0.207265) H36B(0.219068)
 H37A(0.049063) H37B(0.038937) H38A(0.010282) H38B(-0.016373) H39A(0.124126)
 H39B(0.156061) H40(0.486264) H41(0.433057) H43A(0.705608) H43B(0.595423)
 H43C(0.645576) H44(0.355741) H45(0.312183) H50A(0.158677) H50B(0.082789)
 H50C(0.164043) H50D(0.08292) H51A(0.162598) H51B(0.121738) H51C(0.242141)
 H46A(0.175361) H46B(0.158317) H47A(-0.010155) H47B(-0.002757) H48A(0.003807)
 H48B(-0.030653) H49(0.15229)
 Fixed Y: H1(0.450209) H3(0.596816) H4(0.442679) H5(0.292007) H6(0.295554)
 H7(0.681409) H9(0.578426) H13(0.700781) H15(0.839503) H16(0.936756)
 H17(0.860724) H18(0.686503) H19(0.58781) H20(0.590051) H21A(0.59352)
 H21B(0.684387) H21C(0.580543) H23(0.551349) H24(0.618639) H27(0.738516)
 H28A(0.662498) H28B(0.595211) H28C(0.689709) H29A(0.42743) H29B(0.428123)
 H29C(0.433269) H31A(0.471153) H31B(0.538144) H31C(0.515071) H32A(0.834178)
 H32B(0.843632) H32C(0.80996) H32D(0.882683) H33A(1.012792) H33B(0.986867)
 H33C(0.989865) H33D(0.939131) H34A(1.030018) H34B(1.108435) H34C(1.067484)
 H34D(1.089254) H35A(1.019642) H35B(0.986699) H36A(0.665497) H36B(0.590335)
 H37A(0.547559) H37B(0.563172) H38A(0.709175) H38B(0.672674) H39A(0.79786)
 H39B(0.827955) H40(0.75813) H41(0.895804) H43A(0.867828) H43B(0.88176)
 H43C(0.833302) H44(1.030371) H45(1.030036) H50A(0.115372) H50B(0.179595)
 H50C(0.117839) H50D(0.177841) H51A(0.290106) H51B(0.176418) H51C(0.229731)
 H46A(0.66865) H46B(0.597401) H47A(0.593759) H47B(0.604091) H48A(0.762324)
 H48B(0.742506) H49(0.877038)
 Fixed Z: H1(0.342327) H3(0.147631) H4(0.05178) H5(0.099347) H6(0.244464)
 H7(0.296529) H9(0.428913) H13(0.416043) H15(0.3191) H16(0.312345)
 H17(0.299508) H18(0.285444) H19(0.288074) H20(0.652541) H21A(0.512624)
 H21B(0.593102) H21C(0.604322) H23(0.843392) H24(0.989372) H27(0.637678)
 H28A(0.480612) H28B(0.549367) H28C(0.572122) H29A(0.595746) H29B(0.579915)
 H29C(0.503954) H31A(0.696503) H31B(0.686772) H31C(0.61236) H32A(0.554912)
 H32B(0.585483) H32C(0.558363) H32D(0.591126) H33A(0.592962) H33B(0.523351)
 H33C(0.529107) H33D(0.54358) H34A(0.619581) H34B(0.661087) H34C(0.641918)
 H34D(0.648478) H35A(0.759073) H35B(0.745815) H36A(0.877456) H36B(0.79233)
 H37A(0.746907) H37B(0.848067) H38A(0.855255) H38B(0.754362) H39A(0.735567)
 H39B(0.835867) H40(1.113197) H41(1.148039) H43A(0.588096) H43B(0.575854)
 H43C(0.496114) H44(1.07786) H45(0.927993) H50A(0.718184) H50B(0.744669)
 H50C(0.721619) H50D(0.745959) H51A(0.654143) H51B(0.600305) H51C(0.62957)
 H46A(1.109842) H46B(1.016496) H47A(0.998469) H47B(1.10011) H48A(1.122757)
 H48B(1.023558) H49(1.061027)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.37215(3) 0.80975(3) 0.76089(2) 0.02830(11) Uani 1 1 d . . . . .
Cl1 Cl 0.54041(4) 0.91414(4) 0.75210(3) 0.03830(14) Uani 1 1 d . . . . .
O1 O 0.31570(13) 0.88207(13) 0.68254(10) 0.0399(4) Uani 1 1 d . . . . .
O2 O 0.21470(12) 0.72466(12) 0.77205(10) 0.0357(3) Uani 1 1 d . . . . .
N1 N 0.39693(13) 0.67719(12) 0.67484(10) 0.0252(3) Uani 1 1 d . . . . .
N2 N 0.41839(13) 0.73572(13) 0.83718(11) 0.0272(4) Uani 1 1 d . . . . .
N4 N 0.39775(15) 0.90396(14) 1.02701(11) 0.0341(4) Uani 1 1 d . . . . .
N3 N 0.35900(14) 0.90449(14) 0.89196(11) 0.0329(4) Uani 1 1 d . . . . .
C27 C 0.2748(2) 0.4494(2) 0.28320(17) 0.0507(7) Uani 1 1 d . . . . .
H1 H 0.275707 0.450209 0.342327 0.061 Uiso 1 1 calc R U . . .
C26 C 0.30377(18) 0.5393(2) 0.25545(14) 0.0417(6) Uani 1 1 d . . . . .
C31 C 0.3013(2) 0.5357(3) 0.16799(16) 0.0555(8) Uani 1 1 d . . . . .
H3 H 0.320482 0.596816 0.147631 0.067 Uiso 1 1 calc R U . . .
C30 C 0.2712(3) 0.4440(3) 0.11099(18) 0.0671(10) Uani 1 1 d . . . . .
H4 H 0.270586 0.442679 0.051780 0.080 Uiso 1 1 calc R U . . .
C29 C 0.2422(2) 0.3548(3) 0.1389(2) 0.0715(11) Uani 1 1 d . . . . .
H5 H 0.220845 0.292007 0.099347 0.086 Uiso 1 1 calc R U . . .
C28 C 0.2442(2) 0.3571(3) 0.2248(2) 0.0645(9) Uani 1 1 d . . . . .
H6 H 0.224709 0.295554 0.244464 0.077 Uiso 1 1 calc R U . . .
C25 C 0.33953(17) 0.6432(2) 0.31480(14) 0.0383(5) Uani 1 1 d . . . . .
H7 H 0.408282 0.681409 0.296529 0.046 Uiso 1 1 calc R U . . .
C16 C 0.35646(17) 0.64194(18) 0.40803(14) 0.0345(5) Uani 1 1 d . . . . .
C15 C 0.27299(17) 0.60697(18) 0.45629(14) 0.0352(5) Uani 1 1 d . . . . .
H9 H 0.205296 0.578426 0.428913 0.042 Uiso 1 1 calc R U . . .
C14 C 0.28508(16) 0.61228(17) 0.54298(13) 0.0305(4) Uani 1 1 d . . . . .
C13 C 0.38562(16) 0.65573(15) 0.58306(12) 0.0262(4) Uani 1 1 d . . . . .
C18 C 0.47226(16) 0.68796(16) 0.53605(13) 0.0279(4) Uani 1 1 d . . . . .
C17 C 0.45483(17) 0.67969(17) 0.44866(13) 0.0314(4) Uani 1 1 d . . . . .
H13 H 0.512738 0.700781 0.416043 0.038 Uiso 1 1 calc R U . . .
C32 C 0.26797(18) 0.70392(19) 0.30594(13) 0.0370(5) Uani 1 1 d . . . . .
C37 C 0.3096(2) 0.8078(2) 0.31225(18) 0.0525(7) Uani 1 1 d . . . . .
H15 H 0.382598 0.839503 0.319100 0.063 Uiso 1 1 calc R U . . .
C36 C 0.2472(3) 0.8660(2) 0.3088(2) 0.0631(8) Uani 1 1 d . . . . .
H16 H 0.277151 0.936756 0.312345 0.076 Uiso 1 1 calc R U . . .
C35 C 0.1411(3) 0.8207(3) 0.3001(2) 0.0607(8) Uani 1 1 d . . . . .
H17 H 0.097665 0.860724 0.299508 0.073 Uiso 1 1 calc R U . . .
C34 C 0.0978(2) 0.7176(2) 0.29230(18) 0.0492(6) Uani 1 1 d . . . . .
H18 H 0.024688 0.686503 0.285444 0.059 Uiso 1 1 calc R U . . .
C33 C 0.16119(19) 0.6590(2) 0.29448(15) 0.0411(5) Uani 1 1 d . . . . .
H19 H 0.131173 0.587810 0.288074 0.049 Uiso 1 1 calc R U . . .
C19 C 0.19052(16) 0.57000(19) 0.59034(14) 0.0358(5) Uani 1 1 d . . . . .
H20 H 0.211187 0.590051 0.652541 0.043 Uiso 1 1 calc R U . . .
C21 C 0.10464(19) 0.6107(2) 0.57362(17) 0.0480(6) Uani 1 1 d . . . . .
H21A H 0.084847 0.593520 0.512624 0.072 Uiso 1 1 calc R U . . .
H21B H 0.128950 0.684387 0.593102 0.072 Uiso 1 1 calc R U . . .
H21C H 0.044556 0.580543 0.604322 0.072 Uiso 1 1 calc R U . . .
C3 C 0.44522(16) 0.65461(16) 0.80834(13) 0.0288(4) Uani 1 1 d . . . . .
C4 C 0.48322(18) 0.60900(18) 0.86435(14) 0.0353(5) Uani 1 1 d . . . . .
H23 H 0.503086 0.551349 0.843392 0.042 Uiso 1 1 calc R U . . .
C5 C 0.49158(19) 0.64891(19) 0.95095(15) 0.0386(5) Uani 1 1 d . . . . .
H24 H 0.517747 0.618639 0.989372 0.046 Uiso 1 1 calc R U . . .
C6 C 0.46170(17) 0.73345(18) 0.98197(14) 0.0346(5) Uani 1 1 d . . . . .
C12 C 0.42566(16) 0.77383(16) 0.92052(13) 0.0297(4) Uani 1 1 d . . . . .
C22 C 0.58318(16) 0.73257(16) 0.57482(13) 0.0300(4) Uani 1 1 d . . . . .
H27 H 0.581544 0.738516 0.637678 0.036 Uiso 1 1 calc R U . . .
C23 C 0.64586(18) 0.66384(19) 0.54122(16) 0.0397(5) Uani 1 1 d . . . . .
H28A H 0.654249 0.662498 0.480612 0.060 Uiso 1 1 calc R U . . .
H28B H 0.609419 0.595211 0.549367 0.060 Uiso 1 1 calc R U . . .
H28C H 0.714139 0.689709 0.572122 0.060 Uiso 1 1 calc R U . . .
C20 C 0.1510(2) 0.4543(2) 0.5652(2) 0.0625(8) Uani 1 1 d . . . . .
H29A H 0.089611 0.427430 0.595746 0.094 Uiso 1 1 calc R U . . .
H29B H 0.205259 0.428123 0.579915 0.094 Uiso 1 1 calc R U . . .
H29C H 0.132928 0.433269 0.503954 0.094 Uiso 1 1 calc R U . . .
C2 C 0.42994(15) 0.62151(15) 0.71386(13) 0.0274(4) Uani 1 1 d . . . . .
C1 C 0.4527(2) 0.52856(18) 0.67398(15) 0.0382(5) Uani 1 1 d . . . . .
H31A H 0.409021 0.471153 0.696503 0.057 Uiso 1 1 calc R U . . .
H31B H 0.525788 0.538144 0.686772 0.057 Uiso 1 1 calc R U . . .
H31C H 0.438412 0.515071 0.612360 0.057 Uiso 1 1 calc R U . . .
C45 C 0.3447(2) 0.8751(2) 0.59478(16) 0.0450(6) Uani 1 1 d . . . . .
H32A H 0.284060 0.834178 0.554912 0.054 Uiso 0.771(11) 1 calc R U P A 1
H32B H 0.399508 0.843632 0.585483 0.054 Uiso 0.771(11) 1 calc R U P A 1
H32C H 0.302643 0.809960 0.558363 0.054 Uiso 0.229(11) 1 calc R U P A 2
H32D H 0.418989 0.882683 0.591126 0.054 Uiso 0.229(11) 1 calc R U P A 2
C44 C 0.3842(7) 0.9835(4) 0.5818(3) 0.0641(16) Uani 0.771(11) 1 d . . P A 1
H33A H 0.460285 1.012792 0.592962 0.077 Uiso 0.771(11) 1 calc R U P A 1
H33B H 0.365504 0.986867 0.523351 0.077 Uiso 0.771(11) 1 calc R U P A 1
C44A C 0.322(2) 0.9620(14) 0.5703(12) 0.0641(16) Uani 0.229(11) 1 d . . P A 2
H33C H 0.370775 0.989865 0.529107 0.077 Uiso 0.229(11) 1 calc R U P A 2
H33D H 0.250559 0.939131 0.543580 0.077 Uiso 0.229(11) 1 calc R U P A 2
C43 C 0.3319(5) 1.0359(3) 0.6437(2) 0.0932(15) Uani 1 1 d . . . . .
H34A H 0.263044 1.030018 0.619581 0.112 Uiso 0.771(11) 1 calc R U P A 1
H34B H 0.373399 1.108435 0.661087 0.112 Uiso 0.771(11) 1 calc R U P A 1
H34C H 0.277538 1.067484 0.641918 0.112 Uiso 0.229(11) 1 calc R U P A 2
H34D H 0.400399 1.089254 0.648478 0.112 Uiso 0.229(11) 1 calc R U P A 2
C42 C 0.3210(3) 0.9854(2) 0.71733(19) 0.0579(8) Uani 1 1 d . . . . .
H35A H 0.381277 1.019642 0.759073 0.069 Uiso 1 1 calc R U . . .
H35B H 0.257247 0.986699 0.745815 0.069 Uiso 1 1 calc R U . . .
C38 C 0.18617(19) 0.6412(2) 0.81611(16) 0.0428(6) Uani 1 1 d . . . . .
H36A H 0.207265 0.665497 0.877456 0.051 Uiso 1 1 calc R U . . .
H36B H 0.219068 0.590335 0.792330 0.051 Uiso 1 1 calc R U . . .
C39 C 0.0698(2) 0.5969(3) 0.8016(2) 0.0593(8) Uani 1 1 d . . . . .
H37A H 0.049063 0.547559 0.746907 0.071 Uiso 1 1 calc R U . . .
H37B H 0.038937 0.563172 0.848067 0.071 Uiso 1 1 calc R U . . .
C40 C 0.0378(2) 0.6880(3) 0.8005(2) 0.0701(10) Uani 1 1 d . . . . .
H38A H 0.010282 0.709175 0.855255 0.084 Uiso 1 1 calc R U . . .
H38B H -0.016373 0.672674 0.754362 0.084 Uiso 1 1 calc R U . . .
C41 C 0.1358(2) 0.7714(2) 0.78577(19) 0.0504(7) Uani 1 1 d . . . . .
H39A H 0.124126 0.797860 0.735567 0.060 Uiso 1 1 calc R U . . .
H39B H 0.156061 0.827955 0.835867 0.060 Uiso 1 1 calc R U . . .
C7 C 0.46297(19) 0.78331(19) 1.06936(14) 0.0398(5) Uani 1 1 d . . . . .
H40 H 0.486264 0.758130 1.113197 0.048 Uiso 1 1 calc R U . . .
C8 C 0.43183(19) 0.86475(19) 1.09004(14) 0.0402(6) Uani 1 1 d . . . . .
H41 H 0.433057 0.895804 1.148039 0.048 Uiso 1 1 calc R U . . .
C11 C 0.39403(17) 0.85899(16) 0.94356(13) 0.0309(4) Uani 1 1 d . . . . .
C24 C 0.63735(18) 0.83845(18) 0.55712(15) 0.0371(5) Uani 1 1 d . . . . .
H43A H 0.705608 0.867828 0.588096 0.056 Uiso 1 1 calc R U . . .
H43B H 0.595423 0.881760 0.575854 0.056 Uiso 1 1 calc R U . . .
H43C H 0.645576 0.833302 0.496114 0.056 Uiso 1 1 calc R U . . .
C9 C 0.36245(19) 0.98393(18) 1.02902(15) 0.0397(5) Uani 1 1 d . . . . .
H44 H 0.355741 1.030371 1.077860 0.048 Uiso 1 1 calc R U . . .
C10 C 0.33883(18) 0.98301(17) 0.94596(15) 0.0371(5) Uani 1 1 d . . . . .
H45 H 0.312183 1.030036 0.927993 0.045 Uiso 1 1 calc R U . . .
Cl2 Cl 0.25315(6) 0.20610(6) 0.92672(5) 0.05841(19) Uani 1 1 d . . . . .
Cl3 Cl 0.2322(3) 0.4187(2) 0.8610(2) 0.0650(6) Uani 0.771(11) 1 d . . P A 1
Cl3A Cl 0.2228(10) 0.4146(9) 0.8262(13) 0.090(3) Uani 0.229(11) 1 d . U P A 2
Cl4 Cl 0.41140(5) 0.31038(7) 0.77790(6) 0.0655(2) Uani 1 1 d . . . . .
Al1 Al 0.2554(3) 0.2737(3) 0.81935(18) 0.0370(5) Uani 0.771(11) 1 d . . P A 1
Al1A Al 0.2459(13) 0.2765(13) 0.7970(13) 0.070(4) Uani 0.229(11) 1 d . . P A 2
C50 C 0.1534(3) 0.1841(3) 0.7277(2) 0.0712(9) Uani 1 1 d . . . . .
H50A H 0.158677 0.115372 0.718184 0.085 Uiso 0.771(11) 1 calc R U P A 1
H50B H 0.082789 0.179595 0.744669 0.085 Uiso 0.771(11) 1 calc R U P A 1
H50C H 0.164043 0.117839 0.721619 0.085 Uiso 0.229(11) 1 calc R U P A 2
H50D H 0.082920 0.177841 0.745959 0.085 Uiso 0.229(11) 1 calc R U P A 2
C51 C 0.1716(5) 0.2236(5) 0.6456(2) 0.1142(18) Uani 1 1 d . . . . .
H51A H 0.162598 0.290106 0.654143 0.171 Uiso 1 1 calc R U . A 2
H51B H 0.121738 0.176418 0.600305 0.171 Uiso 1 1 calc R U . A 2
H51C H 0.242141 0.229731 0.629570 0.171 Uiso 1 1 calc R U . A 2
O3 O 0.18200(19) 0.7432(2) 1.01557(17) 0.0854(8) Uani 1 1 d . . . . .
C46 C 0.1437(4) 0.6558(5) 1.0516(3) 0.1019(16) Uani 1 1 d . U . . .
H46A H 0.175361 0.668650 1.109842 0.122 Uiso 1 1 calc R U . . .
H46B H 0.158317 0.597401 1.016496 0.122 Uiso 1 1 calc R U . . .
C47 C 0.0268(3) 0.6366(3) 1.0526(3) 0.0822(11) Uani 1 1 d . . . . .
H47A H -0.010155 0.593759 0.998469 0.099 Uiso 1 1 calc R U . . .
H47B H -0.002757 0.604091 1.100110 0.099 Uiso 1 1 calc R U . . .
C48 C 0.0219(3) 0.7398(3) 1.0645(3) 0.0764(10) Uani 1 1 d . . . . .
H48A H 0.003807 0.762324 1.122757 0.092 Uiso 1 1 calc R U . . .
H48B H -0.030653 0.742506 1.023558 0.092 Uiso 1 1 calc R U . . .
C49 C 0.1274(3) 0.8052(3) 1.0493(3) 0.0926(14) Uani 1 1 d . . . . .
H49 H 0.152290 0.877038 1.061027 0.111 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 Cl1 2.3243(6) . ?
Ni1 O1 2.0690(16) . ?
Ni1 O2 2.1306(15) . ?
Ni1 N1 2.2387(17) . ?
Ni1 N2 1.9919(18) . ?
Ni1 N3 2.3152(18) . ?
O1 C45 1.462(3) . ?
O1 C42 1.450(3) . ?
O2 C38 1.452(3) . ?
O2 C41 1.439(3) . ?
N1 C13 1.447(2) . ?
N1 C2 1.288(3) . ?
N2 C3 1.326(3) . ?
N2 C12 1.337(3) . ?
N4 C8 1.397(3) . ?
N4 C11 1.365(3) . ?
N4 C9 1.372(3) . ?
N3 C11 1.325(3) . ?
N3 C10 1.382(3) . ?
C27 H1 0.9500 . ?
C27 C26 1.378(4) . ?
C27 C28 1.398(4) . ?
C26 C31 1.399(3) . ?
C26 C25 1.526(4) . ?
C31 H3 0.9500 . ?
C31 C30 1.381(5) . ?
C30 H4 0.9500 . ?
C30 C29 1.370(6) . ?
C29 H5 0.9500 . ?
C29 C28 1.377(5) . ?
C28 H6 0.9500 . ?
C25 H7 1.0000 . ?
C25 C16 1.523(3) . ?
C25 C32 1.526(4) . ?
C16 C15 1.394(3) . ?
C16 C17 1.386(3) . ?
C15 H9 0.9500 . ?
C15 C14 1.390(3) . ?
C14 C13 1.408(3) . ?
C14 C19 1.515(3) . ?
C13 C18 1.405(3) . ?
C18 C17 1.402(3) . ?
C18 C22 1.522(3) . ?
C17 H13 0.9500 . ?
C32 C37 1.390(4) . ?
C32 C33 1.388(3) . ?
C37 H15 0.9500 . ?
C37 C36 1.377(5) . ?
C36 H16 0.9500 . ?
C36 C35 1.380(5) . ?
C35 H17 0.9500 . ?
C35 C34 1.377(4) . ?
C34 H18 0.9500 . ?
C34 C33 1.391(4) . ?
C33 H19 0.9500 . ?
C19 H20 1.0000 . ?
C19 C21 1.515(4) . ?
C19 C20 1.532(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C3 C4 1.399(3) . ?
C3 C2 1.495(3) . ?
C4 H23 0.9500 . ?
C4 C5 1.389(3) . ?
C5 H24 0.9500 . ?
C5 C6 1.400(4) . ?
C6 C12 1.400(3) . ?
C6 C7 1.445(3) . ?
C12 C11 1.404(3) . ?
C22 H27 1.0000 . ?
C22 C23 1.527(3) . ?
C22 C24 1.536(3) . ?
C23 H28A 0.9800 . ?
C23 H28B 0.9800 . ?
C23 H28C 0.9800 . ?
C20 H29A 0.9800 . ?
C20 H29B 0.9800 . ?
C20 H29C 0.9800 . ?
C2 C1 1.486(3) . ?
C1 H31A 0.9800 . ?
C1 H31B 0.9800 . ?
C1 H31C 0.9800 . ?
C45 H32A 0.9900 . ?
C45 H32B 0.9900 . ?
C45 H32C 0.9900 . ?
C45 H32D 0.9900 . ?
C45 C44 1.521(5) . ?
C45 C44A 1.495(18) . ?
C44 H33A 0.9900 . ?
C44 H33B 0.9900 . ?
C44 C43 1.457(6) . ?
C44A H33C 0.9900 . ?
C44A H33D 0.9900 . ?
C44A C43 1.395(18) . ?
C43 H34A 0.9900 . ?
C43 H34B 0.9900 . ?
C43 H34C 0.9900 . ?
C43 H34D 0.9900 . ?
C43 C42 1.488(4) . ?
C42 H35A 0.9900 . ?
C42 H35B 0.9900 . ?
C38 H36A 0.9900 . ?
C38 H36B 0.9900 . ?
C38 C39 1.510(4) . ?
C39 H37A 0.9900 . ?
C39 H37B 0.9900 . ?
C39 C40 1.504(5) . ?
C40 H38A 0.9900 . ?
C40 H38B 0.9900 . ?
C40 C41 1.533(4) . ?
C41 H39A 0.9900 . ?
C41 H39B 0.9900 . ?
C7 H40 0.9500 . ?
C7 C8 1.348(4) . ?
C8 H41 0.9500 . ?
C24 H43A 0.9800 . ?
C24 H43B 0.9800 . ?
C24 H43C 0.9800 . ?
C9 H44 0.9500 . ?
C9 C10 1.372(3) . ?
C10 H45 0.9500 . ?
Cl2 Al1 2.135(3) . ?
Cl2 Al1A 2.504(19) . ?
Cl3 Al1 2.173(5) . ?
Cl3A Al1A 2.06(2) . ?
Cl4 Al1 2.166(4) . ?
Cl4 Al1A 2.193(17) . ?
Al1 C50 1.964(5) . ?
Al1A C50 1.710(19) . ?
Al1A C51 2.52(2) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 H50C 0.9900 . ?
C50 H50D 0.9900 . ?
C50 C51 1.527(5) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
O3 C46 1.424(6) . ?
O3 C49 1.371(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.535(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.473(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.493(5) . ?
C49 H49 0.9500 . ?

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 Cl1 90.69(5) . . ?
O1 Ni1 O2 86.61(7) . . ?
O1 Ni1 N1 105.60(7) . . ?
O1 Ni1 N3 99.83(7) . . ?
O2 Ni1 Cl1 175.44(5) . . ?
O2 Ni1 N1 91.60(6) . . ?
O2 Ni1 N3 84.71(6) . . ?
N1 Ni1 Cl1 92.67(5) . . ?
N1 Ni1 N3 154.05(7) . . ?
N2 Ni1 Cl1 92.48(5) . . ?
N2 Ni1 O1 176.82(7) . . ?
N2 Ni1 O2 90.20(7) . . ?
N2 Ni1 N1 74.55(7) . . ?
N2 Ni1 N3 79.78(7) . . ?
N3 Ni1 Cl1 92.14(5) . . ?
C45 O1 Ni1 119.24(14) . . ?
C42 O1 Ni1 116.90(16) . . ?
C42 O1 C45 108.66(18) . . ?
C38 O2 Ni1 122.09(14) . . ?
C41 O2 Ni1 122.03(16) . . ?
C41 O2 C38 106.43(19) . . ?
C13 N1 Ni1 125.58(13) . . ?
C2 N1 Ni1 113.95(13) . . ?
C2 N1 C13 120.33(17) . . ?
C3 N2 Ni1 122.84(14) . . ?
C3 N2 C12 120.21(19) . . ?
C12 N2 Ni1 116.89(15) . . ?
C11 N4 C8 120.2(2) . . ?
C11 N4 C9 106.47(19) . . ?
C9 N4 C8 133.3(2) . . ?
C11 N3 Ni1 101.03(14) . . ?
C11 N3 C10 104.01(19) . . ?
C10 N3 Ni1 154.88(17) . . ?
C26 C27 H1 119.8 . . ?
C26 C27 C28 120.3(3) . . ?
C28 C27 H1 119.8 . . ?
C27 C26 C31 118.5(3) . . ?
C27 C26 C25 123.7(2) . . ?
C31 C26 C25 117.8(3) . . ?
C26 C31 H3 119.7 . . ?
C30 C31 C26 120.6(3) . . ?
C30 C31 H3 119.7 . . ?
C31 C30 H4 119.6 . . ?
C29 C30 C31 120.7(3) . . ?
C29 C30 H4 119.6 . . ?
C30 C29 H5 120.3 . . ?
C30 C29 C28 119.4(3) . . ?
C28 C29 H5 120.3 . . ?
C27 C28 H6 119.8 . . ?
C29 C28 C27 120.5(4) . . ?
C29 C28 H6 119.8 . . ?
C26 C25 H7 106.5 . . ?
C26 C25 C32 112.34(19) . . ?
C16 C25 C26 114.9(2) . . ?
C16 C25 H7 106.5 . . ?
C16 C25 C32 109.64(19) . . ?
C32 C25 H7 106.5 . . ?
C15 C16 C25 121.0(2) . . ?
C17 C16 C25 121.2(2) . . ?
C17 C16 C15 117.7(2) . . ?
C16 C15 H9 118.8 . . ?
C14 C15 C16 122.4(2) . . ?
C14 C15 H9 118.8 . . ?
C15 C14 C13 118.29(19) . . ?
C15 C14 C19 119.10(19) . . ?
C13 C14 C19 122.61(19) . . ?
C14 C13 N1 118.40(18) . . ?
C18 C13 N1 120.25(17) . . ?
C18 C13 C14 120.98(18) . . ?
C13 C18 C22 123.73(18) . . ?
C17 C18 C13 117.82(19) . . ?
C17 C18 C22 118.44(18) . . ?
C16 C17 C18 122.6(2) . . ?
C16 C17 H13 118.7 . . ?
C18 C17 H13 118.7 . . ?
C37 C32 C25 119.7(2) . . ?
C33 C32 C25 122.0(2) . . ?
C33 C32 C37 118.3(3) . . ?
C32 C37 H15 119.3 . . ?
C36 C37 C32 121.4(3) . . ?
C36 C37 H15 119.3 . . ?
C37 C36 H16 120.2 . . ?
C37 C36 C35 119.6(3) . . ?
C35 C36 H16 120.2 . . ?
C36 C35 H17 119.9 . . ?
C34 C35 C36 120.2(3) . . ?
C34 C35 H17 119.9 . . ?
C35 C34 H18 120.0 . . ?
C35 C34 C33 119.9(3) . . ?
C33 C34 H18 120.0 . . ?
C32 C33 C34 120.5(3) . . ?
C32 C33 H19 119.8 . . ?
C34 C33 H19 119.8 . . ?
C14 C19 H20 108.4 . . ?
C14 C19 C20 109.9(2) . . ?
C21 C19 C14 112.0(2) . . ?
C21 C19 H20 108.4 . . ?
C21 C19 C20 109.8(2) . . ?
C20 C19 H20 108.4 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C3 C4 120.6(2) . . ?
N2 C3 C2 112.79(18) . . ?
C4 C3 C2 126.6(2) . . ?
C3 C4 H23 120.4 . . ?
C5 C4 C3 119.3(2) . . ?
C5 C4 H23 120.4 . . ?
C4 C5 H24 119.8 . . ?
C4 C5 C6 120.4(2) . . ?
C6 C5 H24 119.8 . . ?
C5 C6 C12 115.7(2) . . ?
C5 C6 C7 127.9(2) . . ?
C12 C6 C7 116.4(2) . . ?
N2 C12 C6 123.7(2) . . ?
N2 C12 C11 115.11(19) . . ?
C6 C12 C11 121.1(2) . . ?
C18 C22 H27 108.3 . . ?
C18 C22 C23 110.98(18) . . ?
C18 C22 C24 111.71(19) . . ?
C23 C22 H27 108.3 . . ?
C23 C22 C24 109.25(19) . . ?
C24 C22 H27 108.3 . . ?
C22 C23 H28A 109.5 . . ?
C22 C23 H28B 109.5 . . ?
C22 C23 H28C 109.5 . . ?
H28A C23 H28B 109.5 . . ?
H28A C23 H28C 109.5 . . ?
H28B C23 H28C 109.5 . . ?
C19 C20 H29A 109.5 . . ?
C19 C20 H29B 109.5 . . ?
C19 C20 H29C 109.5 . . ?
H29A C20 H29B 109.5 . . ?
H29A C20 H29C 109.5 . . ?
H29B C20 H29C 109.5 . . ?
N1 C2 C3 115.75(18) . . ?
N1 C2 C1 126.24(19) . . ?
C1 C2 C3 118.01(19) . . ?
C2 C1 H31A 109.5 . . ?
C2 C1 H31B 109.5 . . ?
C2 C1 H31C 109.5 . . ?
H31A C1 H31B 109.5 . . ?
H31A C1 H31C 109.5 . . ?
H31B C1 H31C 109.5 . . ?
O1 C45 H32A 110.6 . . ?
O1 C45 H32B 110.6 . . ?
O1 C45 H32C 111.3 . . ?
O1 C45 H32D 111.3 . . ?
O1 C45 C44 105.6(2) . . ?
O1 C45 C44A 102.5(7) . . ?
H32A C45 H32B 108.8 . . ?
H32C C45 H32D 109.2 . . ?
C44 C45 H32A 110.6 . . ?
C44 C45 H32B 110.6 . . ?
C44A C45 H32C 111.3 . . ?
C44A C45 H32D 111.3 . . ?
C45 C44 H33A 111.0 . . ?
C45 C44 H33B 111.0 . . ?
H33A C44 H33B 109.0 . . ?
C43 C44 C45 103.6(4) . . ?
C43 C44 H33A 111.0 . . ?
C43 C44 H33B 111.0 . . ?
C45 C44A H33C 110.1 . . ?
C45 C44A H33D 110.1 . . ?
H33C C44A H33D 108.4 . . ?
C43 C44A C45 108.1(13) . . ?
C43 C44A H33C 110.1 . . ?
C43 C44A H33D 110.1 . . ?
C44 C43 H34A 110.6 . . ?
C44 C43 H34B 110.6 . . ?
C44 C43 C42 105.6(3) . . ?
C44A C43 H34C 110.2 . . ?
C44A C43 H34D 110.2 . . ?
C44A C43 C42 107.5(7) . . ?
H34A C43 H34B 108.7 . . ?
H34C C43 H34D 108.5 . . ?
C42 C43 H34A 110.6 . . ?
C42 C43 H34B 110.6 . . ?
C42 C43 H34C 110.2 . . ?
C42 C43 H34D 110.2 . . ?
O1 C42 C43 105.8(2) . . ?
O1 C42 H35A 110.6 . . ?
O1 C42 H35B 110.6 . . ?
C43 C42 H35A 110.6 . . ?
C43 C42 H35B 110.6 . . ?
H35A C42 H35B 108.7 . . ?
O2 C38 H36A 110.9 . . ?
O2 C38 H36B 110.9 . . ?
O2 C38 C39 104.5(2) . . ?
H36A C38 H36B 108.9 . . ?
C39 C38 H36A 110.9 . . ?
C39 C38 H36B 110.9 . . ?
C38 C39 H37A 111.1 . . ?
C38 C39 H37B 111.1 . . ?
H37A C39 H37B 109.1 . . ?
C40 C39 C38 103.2(3) . . ?
C40 C39 H37A 111.1 . . ?
C40 C39 H37B 111.1 . . ?
C39 C40 H38A 110.5 . . ?
C39 C40 H38B 110.5 . . ?
C39 C40 C41 106.0(2) . . ?
H38A C40 H38B 108.7 . . ?
C41 C40 H38A 110.5 . . ?
C41 C40 H38B 110.5 . . ?
O2 C41 C40 105.8(3) . . ?
O2 C41 H39A 110.6 . . ?
O2 C41 H39B 110.6 . . ?
C40 C41 H39A 110.6 . . ?
C40 C41 H39B 110.6 . . ?
H39A C41 H39B 108.7 . . ?
C6 C7 H40 119.3 . . ?
C8 C7 C6 121.4(2) . . ?
C8 C7 H40 119.3 . . ?
N4 C8 H41 119.7 . . ?
C7 C8 N4 120.6(2) . . ?
C7 C8 H41 119.7 . . ?
N4 C11 C12 120.2(2) . . ?
N3 C11 N4 112.8(2) . . ?
N3 C11 C12 127.06(19) . . ?
C22 C24 H43A 109.5 . . ?
C22 C24 H43B 109.5 . . ?
C22 C24 H43C 109.5 . . ?
H43A C24 H43B 109.5 . . ?
H43A C24 H43C 109.5 . . ?
H43B C24 H43C 109.5 . . ?
N4 C9 H44 127.1 . . ?
N4 C9 C10 105.8(2) . . ?
C10 C9 H44 127.1 . . ?
N3 C10 H45 124.5 . . ?
C9 C10 N3 110.9(2) . . ?
C9 C10 H45 124.5 . . ?
Cl2 Al1 Cl3 108.63(16) . . ?
Cl2 Al1 Cl4 107.08(16) . . ?
Cl4 Al1 Cl3 105.00(19) . . ?
C50 Al1 Cl2 111.9(2) . . ?
C50 Al1 Cl3 112.4(2) . . ?
C50 Al1 Cl4 111.43(19) . . ?
Cl2 Al1A C51 141.2(8) . . ?
Cl3A Al1A Cl2 111.7(7) . . ?
Cl3A Al1A Cl4 105.8(8) . . ?
Cl3A Al1A C51 98.1(5) . . ?
Cl4 Al1A Cl2 94.6(7) . . ?
Cl4 Al1A C51 100.6(7) . . ?
C50 Al1A Cl2 106.0(8) . . ?
C50 Al1A Cl3A 115.2(8) . . ?
C50 Al1A Cl4 121.6(10) . . ?
C50 Al1A C51 36.5(4) . . ?
Al1 C50 H50A 109.5 . . ?
Al1 C50 H50B 109.5 . . ?
Al1A C50 H50C 111.4 . . ?
Al1A C50 H50D 111.4 . . ?
H50A C50 H50B 108.0 . . ?
H50C C50 H50D 109.3 . . ?
C51 C50 Al1 110.9(3) . . ?
C51 C50 Al1A 101.8(7) . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C51 C50 H50C 111.4 . . ?
C51 C50 H50D 111.4 . . ?
Al1A C51 H51A 86.0 . . ?
Al1A C51 H51B 151.2 . . ?
Al1A C51 H51C 86.6 . . ?
C50 C51 Al1A 41.7(4) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 O3 C46 105.4(3) . . ?
O3 C46 H46A 110.9 . . ?
O3 C46 H46B 110.9 . . ?
O3 C46 C47 104.1(3) . . ?
H46A C46 H46B 108.9 . . ?
C47 C46 H46A 110.9 . . ?
C47 C46 H46B 110.9 . . ?
C46 C47 H47A 111.4 . . ?
C46 C47 H47B 111.4 . . ?
H47A C47 H47B 109.2 . . ?
C48 C47 C46 101.9(3) . . ?
C48 C47 H47A 111.4 . . ?
C48 C47 H47B 111.4 . . ?
C47 C48 H48A 110.6 . . ?
C47 C48 H48B 110.6 . . ?
C47 C48 C49 105.8(3) . . ?
H48A C48 H48B 108.7 . . ?
C49 C48 H48A 110.6 . . ?
C49 C48 H48B 110.6 . . ?
O3 C49 C48 107.9(3) . . ?
O3 C49 H49 126.0 . . ?
C48 C49 H49 126.0 . . ?

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 O1 C45 C44 -128.9(4) . . . . ?
Ni1 O1 C45 C44A -161.1(11) . . . . ?
Ni1 O1 C42 C43 150.3(3) . . . . ?
Ni1 O2 C38 C39 -174.74(17) . . . . ?
Ni1 O2 C41 C40 -173.50(18) . . . . ?
Ni1 N1 C13 C14 -78.4(2) . . . . ?
Ni1 N1 C13 C18 94.7(2) . . . . ?
Ni1 N1 C2 C3 0.2(2) . . . . ?
Ni1 N1 C2 C1 179.61(17) . . . . ?
Ni1 N2 C3 C4 176.05(16) . . . . ?
Ni1 N2 C3 C2 -4.0(2) . . . . ?
Ni1 N2 C12 C6 -176.83(16) . . . . ?
Ni1 N2 C12 C11 3.3(2) . . . . ?
Ni1 N3 C11 N4 177.78(14) . . . . ?
Ni1 N3 C11 C12 -2.1(2) . . . . ?
Ni1 N3 C10 C9 -175.1(3) . . . . ?
O1 C45 C44 C43 -25.8(6) . . . . ?
O1 C45 C44A C43 27.8(18) . . . . ?
O2 C38 C39 C40 -34.0(3) . . . . ?
N1 C13 C18 C17 -170.03(19) . . . . ?
N1 C13 C18 C22 9.0(3) . . . . ?
N2 C3 C4 C5 0.7(3) . . . . ?
N2 C3 C2 N1 2.1(3) . . . . ?
N2 C3 C2 C1 -177.29(19) . . . . ?
N2 C12 C11 N4 179.75(18) . . . . ?
N2 C12 C11 N3 -0.4(3) . . . . ?
N4 C9 C10 N3 -0.3(3) . . . . ?
C27 C26 C31 C30 -0.4(4) . . . . ?
C27 C26 C25 C16 8.5(3) . . . . ?
C27 C26 C25 C32 -117.7(3) . . . . ?
C26 C27 C28 C29 -0.3(5) . . . . ?
C26 C31 C30 C29 0.7(5) . . . . ?
C26 C25 C16 C15 -71.6(3) . . . . ?
C26 C25 C16 C17 111.3(3) . . . . ?
C26 C25 C32 C37 -143.1(2) . . . . ?
C26 C25 C32 C33 39.1(3) . . . . ?
C31 C26 C25 C16 -170.9(2) . . . . ?
C31 C26 C25 C32 62.9(3) . . . . ?
C31 C30 C29 C28 -0.7(5) . . . . ?
C30 C29 C28 C27 0.5(5) . . . . ?
C28 C27 C26 C31 0.2(4) . . . . ?
C28 C27 C26 C25 -179.2(2) . . . . ?
C25 C26 C31 C30 179.0(2) . . . . ?
C25 C16 C15 C14 -174.7(2) . . . . ?
C25 C16 C17 C18 174.1(2) . . . . ?
C25 C32 C37 C36 -176.8(3) . . . . ?
C25 C32 C33 C34 175.7(2) . . . . ?
C16 C25 C32 C37 87.8(3) . . . . ?
C16 C25 C32 C33 -89.9(3) . . . . ?
C16 C15 C14 C13 0.7(4) . . . . ?
C16 C15 C14 C19 -178.4(2) . . . . ?
C15 C16 C17 C18 -3.0(4) . . . . ?
C15 C14 C13 N1 169.6(2) . . . . ?
C15 C14 C13 C18 -3.4(3) . . . . ?
C15 C14 C19 C21 -51.4(3) . . . . ?
C15 C14 C19 C20 70.9(3) . . . . ?
C14 C13 C18 C17 2.9(3) . . . . ?
C14 C13 C18 C22 -178.1(2) . . . . ?
C13 N1 C2 C3 176.14(17) . . . . ?
C13 N1 C2 C1 -4.5(3) . . . . ?
C13 C14 C19 C21 129.6(2) . . . . ?
C13 C14 C19 C20 -108.1(3) . . . . ?
C13 C18 C17 C16 0.4(3) . . . . ?
C13 C18 C22 C23 114.9(2) . . . . ?
C13 C18 C22 C24 -122.9(2) . . . . ?
C17 C16 C15 C14 2.4(4) . . . . ?
C17 C18 C22 C23 -66.1(3) . . . . ?
C17 C18 C22 C24 56.1(3) . . . . ?
C32 C25 C16 C15 56.0(3) . . . . ?
C32 C25 C16 C17 -121.0(2) . . . . ?
C32 C37 C36 C35 1.0(5) . . . . ?
C37 C32 C33 C34 -2.1(4) . . . . ?
C37 C36 C35 C34 -2.0(5) . . . . ?
C36 C35 C34 C33 1.0(5) . . . . ?
C35 C34 C33 C32 1.1(4) . . . . ?
C33 C32 C37 C36 1.1(4) . . . . ?
C19 C14 C13 N1 -11.3(3) . . . . ?
C19 C14 C13 C18 175.7(2) . . . . ?
C3 N2 C12 C6 0.6(3) . . . . ?
C3 N2 C12 C11 -179.32(18) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C4 C3 C2 N1 -177.9(2) . . . . ?
C4 C3 C2 C1 2.7(3) . . . . ?
C4 C5 C6 C12 -1.0(3) . . . . ?
C4 C5 C6 C7 178.6(2) . . . . ?
C5 C6 C12 N2 0.5(3) . . . . ?
C5 C6 C12 C11 -179.6(2) . . . . ?
C5 C6 C7 C8 179.9(2) . . . . ?
C6 C12 C11 N4 -0.2(3) . . . . ?
C6 C12 C11 N3 179.7(2) . . . . ?
C6 C7 C8 N4 -0.4(4) . . . . ?
C12 N2 C3 C4 -1.2(3) . . . . ?
C12 N2 C3 C2 178.80(17) . . . . ?
C12 C6 C7 C8 -0.5(3) . . . . ?
C22 C18 C17 C16 -178.7(2) . . . . ?
C2 N1 C13 C14 106.2(2) . . . . ?
C2 N1 C13 C18 -80.7(3) . . . . ?
C2 C3 C4 C5 -179.3(2) . . . . ?
C45 O1 C42 C43 11.8(4) . . . . ?
C45 C44 C43 C42 33.1(6) . . . . ?
C45 C44A C43 C42 -21.3(19) . . . . ?
C44 C43 C42 O1 -28.5(6) . . . . ?
C44A C43 C42 O1 6.1(13) . . . . ?
C42 O1 C45 C44 8.5(4) . . . . ?
C42 O1 C45 C44A -23.7(12) . . . . ?
C38 O2 C41 C40 -26.6(3) . . . . ?
C38 C39 C40 C41 17.7(3) . . . . ?
C39 C40 C41 O2 4.7(3) . . . . ?
C41 O2 C38 C39 38.4(3) . . . . ?
C7 C6 C12 N2 -179.1(2) . . . . ?
C7 C6 C12 C11 0.8(3) . . . . ?
C8 N4 C11 N3 179.29(19) . . . . ?
C8 N4 C11 C12 -0.8(3) . . . . ?
C8 N4 C9 C10 -178.9(2) . . . . ?
C11 N4 C8 C7 1.1(3) . . . . ?
C11 N4 C9 C10 0.1(2) . . . . ?
C11 N3 C10 C9 0.3(3) . . . . ?
C9 N4 C8 C7 -180.0(2) . . . . ?
C9 N4 C11 N3 0.1(2) . . . . ?
C9 N4 C11 C12 179.99(19) . . . . ?
C10 N3 C11 N4 -0.2(2) . . . . ?
C10 N3 C11 C12 179.9(2) . . . . ?
Cl2 Al1A C50 C51 -167.9(5) . . . . ?
Cl3A Al1A C50 C51 68.0(9) . . . . ?
Cl4 Al1A C50 C51 -62.0(10) . . . . ?
O3 C46 C47 C48 -31.4(4) . . . . ?
C46 O3 C49 C48 -31.7(5) . . . . ?
C46 C47 C48 C49 12.7(4) . . . . ?
C47 C48 C49 O3 10.8(5) . . . . ?
C49 O3 C46 C47 39.5(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 118 electrons were 
found in a volume of 520Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1.4[C4H8O] per Asymmetric Unit 
which account for 112 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.290 520.4 118.0 '2.8 THF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
