# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

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

data_180403_wb_1_sq
_database_code_depnum_ccdc_archive 'CCDC 2366466'
loop_
_audit_author_name
_audit_author_address
'Ni complex three'
;School of Chemistry and Chemical Engineering University of Jinan China
China
;
_audit_update_record             
;
2024-06-28 deposited with the CCDC.	2024-11-14 downloaded from the CCDC.
;
_audit_creation_date             2021-11-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(C18 H24 N6 Ni O2), 2(C3 H7 N O)'
_chemical_formula_sum            'C60 H86 N20 Ni3 O8'
_chemical_formula_weight         1391.61
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'

_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           5
_space_group_name_H-M_alt        'I 1 2 1'
_space_group_name_Hall           'I 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   11.4069(2)
_cell_length_b                   11.1844(2)
_cell_length_c                   27.0255(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.7110(17)
_cell_angle_gamma                90
_cell_volume                     3446.36(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11278
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8150
_cell_measurement_theta_min      3.9070
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.978
_exptl_absorpt_coefficient_mu    0.877
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1468
_exptl_crystal_size_max          0.025
_exptl_crystal_size_mid          0.024
_exptl_crystal_size_min          0.023
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            27789
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.936
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0355
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00  33.00   1.00   18.07    --   15.86 -57.00 -90.00   84
  2  ω    -51.00  33.00   1.00   18.07    --   15.86 -57.00  30.00   84
  3  ω    -25.00  55.00   1.00   18.07    --   15.86 -99.00   0.00   80
  4  ω    -25.00  22.00   1.00   18.07    --  -17.03 -99.00 150.00   47
  5  ω    -14.00  87.00   1.00   18.07    --   15.86  19.00  30.00  101
  6  ω    -78.00 -47.00   1.00   18.07    --  -17.03 138.00  77.38   31
  7  ω    -21.00   6.00   1.00   18.07    --   15.70 -37.00 120.00   27
  8  ω     27.00  52.00   1.00   18.07    --   15.70 -94.00 174.00   25
  9  ω     39.00  75.00   1.00   18.07    --   15.70 178.00 -60.00   36
 10  ω    -38.00   1.00   1.00   18.07    --  -16.79 -37.00  30.00   39
 11  ω    -42.00 -15.00   1.00   18.07    --  -16.79  94.00 -74.00   27
 12  ω    -74.00 -48.00   1.00   18.07    --  -16.79 -77.00-180.00   26
 13  ω     -1.00  83.00   1.00   18.07    --   15.70  57.00  60.00   84
 14  ω    -36.00  34.00   1.00   18.07    --  -16.79  37.00 120.00   70
 15  ω    -25.00  22.00   1.00   18.07    --  -16.79 -99.00-150.00   47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0452834000
_diffrn_orient_matrix_UB_12      0.0238946000
_diffrn_orient_matrix_UB_13      0.0156143000
_diffrn_orient_matrix_UB_21      -0.0411660000
_diffrn_orient_matrix_UB_22      0.0105752000
_diffrn_orient_matrix_UB_23      0.0186653000
_diffrn_orient_matrix_UB_31      0.0111722000
_diffrn_orient_matrix_UB_32      -0.0577744000
_diffrn_orient_matrix_UB_33      0.0098714000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.900
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                6532
_reflns_number_total             7020
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 
;
 Flack x determined using 2928 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         7020
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0260
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0333P)²+1.1878P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0649
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C19(H19)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3B,H3A), C4(H4B,H4A), C5(H5A,H5B), C6(H6A,H6B), C8(H8B,H8A), C14(H14A,
 H14B), C20(H20A,H20B), C21(H21A,H21B), C23(H23B,H23A)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C15(H15), C16(H16), C24(H24), C25(H25), C28(H28)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C17(H17A,H17B,H17C), C27(H27C,H27B,H27A), C29(H29C,H29B,
 H29A), C30(H30A,H30B,H30C)
;
_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 0.85013(3) 0.29570(3) 0.73184(2) 0.03028(9) Uani 1 1 d . . . . .
Ni2 Ni 1.0000 0.73522(4) 0.0000 0.03081(13) Uani 1 2 d S T P . .
O1 O 1.0366(2) 0.3504(3) 0.61361(10) 0.0640(7) Uani 1 1 d . . . . .
O2 O 1.0162(2) 0.2273(2) 0.85687(9) 0.0602(7) Uani 1 1 d . . . . .
O3 O 0.7057(3) 0.5542(3) 0.00789(13) 0.0704(8) Uani 1 1 d . . . . .
O4 O 0.8374(4) 0.5660(4) 0.63491(17) 0.1037(13) Uani 1 1 d . . . . .
N1 N 0.9744(2) 0.2729(2) 0.68728(9) 0.0376(6) Uani 1 1 d . . . . .
N2 N 0.9681(2) 0.3180(2) 0.78291(9) 0.0379(6) Uani 1 1 d . . . . .
N3 N 0.7530(2) 0.2240(3) 0.63821(9) 0.0389(6) Uani 1 1 d . . . . .
N4 N 0.6438(2) 0.1630(2) 0.69593(10) 0.0369(6) Uani 1 1 d . . . . .
N5 N 0.7409(2) 0.3662(3) 0.82065(9) 0.0407(6) Uani 1 1 d . . . . .
N6 N 0.6444(2) 0.4345(2) 0.75760(10) 0.0384(6) Uani 1 1 d . . . . .
N7 N 0.8966(2) 0.6115(2) 0.02057(9) 0.0379(6) Uani 1 1 d . . . . .
N8 N 0.8144(2) 0.8383(2) 0.05326(9) 0.0380(6) Uani 1 1 d . . . . .
N9 N 0.9690(2) 0.9435(2) 0.06379(9) 0.0354(5) Uani 1 1 d . . . . .
N10 N 0.9724(4) 0.6712(5) 0.59341(17) 0.0912(13) Uani 1 1 d . . . . .
C1 C 1.0887(2) 0.3063(4) 0.71035(12) 0.0456(8) Uani 1 1 d . . . . .
H1 H 1.0999 0.3923 0.7053 0.055 Uiso 1 1 calc R . . . .
C2 C 1.0842(3) 0.2838(3) 0.76547(12) 0.0454(7) Uani 1 1 d . . . . .
H2 H 1.0928 0.1975 0.7706 0.055 Uiso 1 1 calc R . . . .
C3 C 1.1890(3) 0.3442(5) 0.79105(17) 0.0696(12) Uani 1 1 d . . . . .
H3B H 1.1865 0.3320 0.8265 0.084 Uiso 1 1 calc R . . . .
H3A H 1.1869 0.4295 0.7846 0.084 Uiso 1 1 calc R . . . .
C4 C 1.3020(3) 0.2905(6) 0.77124(19) 0.0898(15) Uani 1 1 d . . . . .
H4B H 1.3688 0.3340 0.7851 0.108 Uiso 1 1 calc R . . . .
H4A H 1.3087 0.2080 0.7821 0.108 Uiso 1 1 calc R . . . .
C5 C 1.3059(3) 0.2945(7) 0.71492(19) 0.0904(16) Uani 1 1 d . . . . .
H5A H 1.3143 0.3768 0.7043 0.108 Uiso 1 1 calc R . . . .
H5B H 1.3737 0.2503 0.7042 0.108 Uiso 1 1 calc R . . . .
C6 C 1.1956(3) 0.2417(5) 0.69079(16) 0.0663(11) Uani 1 1 d . . . . .
H6A H 1.1909 0.1571 0.6983 0.080 Uiso 1 1 calc R . . . .
H6B H 1.1979 0.2507 0.6551 0.080 Uiso 1 1 calc R . . . .
C7 C 0.9613(3) 0.3023(4) 0.63965(11) 0.0431(7) Uani 1 1 d . . . . .
C8 C 0.8474(3) 0.2785(4) 0.61174(11) 0.0475(8) Uani 1 1 d . . . . .
H8B H 0.8190 0.3540 0.5984 0.057 Uiso 1 1 calc R . . . .
H8A H 0.8643 0.2276 0.5838 0.057 Uiso 1 1 calc R . . . .
C9 C 0.7422(2) 0.2279(3) 0.68764(10) 0.0333(6) Uani 1 1 d . . . . .
C10 C 0.6628(3) 0.1591(3) 0.61612(13) 0.0517(9) Uani 1 1 d . . . . .
H10 H 0.6514 0.1445 0.5824 0.062 Uiso 1 1 calc R . . . .
C11 C 0.5948(3) 0.1214(3) 0.65239(13) 0.0495(8) Uani 1 1 d . . . . .
H11 H 0.5271 0.0755 0.6487 0.059 Uiso 1 1 calc R . . . .
C12 C 0.5983(3) 0.1333(3) 0.74403(13) 0.0439(8) Uani 1 1 d . . . . .
H12A H 0.6624 0.1215 0.7673 0.066 Uiso 1 1 calc GR . . . .
H12B H 0.5528 0.0613 0.7414 0.066 Uiso 1 1 calc GR . . . .
H12C H 0.5497 0.1974 0.7551 0.066 Uiso 1 1 calc GR . . . .
C13 C 0.9461(3) 0.2816(3) 0.82872(12) 0.0412(7) Uani 1 1 d . . . . .
C14 C 0.8280(3) 0.3028(4) 0.85052(11) 0.0488(8) Uani 1 1 d . . . . .
H14A H 0.7955 0.2257 0.8591 0.059 Uiso 1 1 calc R . . . .
H14B H 0.8403 0.3469 0.8812 0.059 Uiso 1 1 calc R . . . .
C15 C 0.6502(4) 0.4337(3) 0.83838(15) 0.0549(10) Uani 1 1 d . . . . .
H15 H 0.6340 0.4465 0.8715 0.066 Uiso 1 1 calc R . . . .
C16 C 0.5906(3) 0.4771(3) 0.79972(15) 0.0514(9) Uani 1 1 d . . . . .
H16 H 0.5251 0.5265 0.8005 0.062 Uiso 1 1 calc R . . . .
C17 C 0.6083(3) 0.4677(3) 0.70760(15) 0.0525(9) Uani 1 1 d . . . . .
H17A H 0.6761 0.4740 0.6876 0.079 Uiso 1 1 calc GR . . . .
H17B H 0.5684 0.5432 0.7081 0.079 Uiso 1 1 calc GR . . . .
H17C H 0.5564 0.4078 0.6940 0.079 Uiso 1 1 calc GR . . . .
C18 C 0.7372(3) 0.3647(3) 0.77084(11) 0.0327(6) Uani 1 1 d . . . . .
C19 C 0.9338(3) 0.4934(3) 0.00222(12) 0.0411(7) Uani 1 1 d . . . . .
H19 H 0.8990 0.4827 -0.0311 0.049 Uiso 1 1 calc R . . . .
C20 C 0.8995(4) 0.3853(3) 0.03331(15) 0.0580(10) Uani 1 1 d . . . . .
H20A H 0.9387 0.3892 0.0656 0.070 Uiso 1 1 calc R . . . .
H20B H 0.8155 0.3853 0.0379 0.070 Uiso 1 1 calc R . . . .
C21 C 0.9354(4) 0.2714(3) 0.00651(17) 0.0697(12) Uani 1 1 d . . . . .
H21A H 0.9201 0.2029 0.0274 0.084 Uiso 1 1 calc R . . . .
H21B H 0.8878 0.2630 -0.0236 0.084 Uiso 1 1 calc R . . . .
C22 C 0.7820(3) 0.6283(3) 0.02032(12) 0.0442(8) Uani 1 1 d . . . . .
C23 C 0.7326(3) 0.7486(3) 0.03482(13) 0.0469(8) Uani 1 1 d . . . . .
H23B H 0.6910 0.7815 0.0061 0.056 Uiso 1 1 calc R . . . .
H23A H 0.6753 0.7351 0.0600 0.056 Uiso 1 1 calc R . . . .
C24 C 0.7873(3) 0.9284(3) 0.08589(13) 0.0488(8) Uani 1 1 d . . . . .
H24 H 0.7153 0.9415 0.1002 0.059 Uiso 1 1 calc R . . . .
C25 C 0.8848(3) 0.9931(3) 0.09283(13) 0.0464(8) Uani 1 1 d . . . . .
H25 H 0.8940 1.0593 0.1134 0.056 Uiso 1 1 calc R . . . .
C26 C 0.9259(3) 0.8473(3) 0.03888(11) 0.0330(6) Uani 1 1 d . . . . .
C27 C 1.0898(3) 0.9860(3) 0.06385(13) 0.0447(8) Uani 1 1 d . . . . .
H27C H 1.1421 0.9204 0.0708 0.067 Uiso 1 1 calc GR . . . .
H27B H 1.1007 1.0463 0.0888 0.067 Uiso 1 1 calc GR . . . .
H27A H 1.1061 1.0191 0.0320 0.067 Uiso 1 1 calc GR . . . .
C28 C 0.9349(5) 0.6045(5) 0.6303(2) 0.0841(15) Uani 1 1 d . . . . .
H28 H 0.9898 0.5855 0.6552 0.101 Uiso 1 1 calc R . . . .
C29 C 0.8882(6) 0.7045(8) 0.5528(2) 0.126(3) Uani 1 1 d . . . . .
H29C H 0.8953 0.6494 0.5258 0.188 Uiso 1 1 calc GR . . . .
H29B H 0.9052 0.7840 0.5416 0.188 Uiso 1 1 calc GR . . . .
H29A H 0.8098 0.7018 0.5646 0.188 Uiso 1 1 calc GR . . . .
C30 C 1.0911(6) 0.7135(8) 0.5907(3) 0.124(2) Uani 1 1 d . . . . .
H30A H 1.1322 0.6984 0.6216 0.187 Uiso 1 1 calc GR . . . .
H30B H 1.0907 0.7978 0.5841 0.187 Uiso 1 1 calc GR . . . .
H30C H 1.1297 0.6725 0.5646 0.187 Uiso 1 1 calc GR . . . .


_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 N1 1.904(2) . ?
Ni1 N2 1.915(2) . ?
Ni1 C9 1.852(3) . ?
Ni1 C18 1.857(3) . ?
Ni2 N7 1.911(3) . ?
Ni2 N7 1.911(3) 2_755 ?
Ni2 C26 1.855(3) 2_755 ?
Ni2 C26 1.855(3) . ?
O1 C7 1.249(4) . ?
O2 C13 1.246(4) . ?
O3 C22 1.241(4) . ?
O4 C28 1.202(7) . ?
N1 C1 1.477(4) . ?
N1 C7 1.333(4) . ?
N2 C2 1.470(4) . ?
N2 C13 1.334(4) . ?
N3 C8 1.445(4) . ?
N3 C9 1.346(4) . ?
N3 C10 1.380(4) . ?
N4 C9 1.361(4) . ?
N4 C11 1.369(4) . ?
N4 C12 1.452(4) . ?
N5 C14 1.447(4) . ?
N5 C15 1.378(5) . ?
N5 C18 1.346(4) . ?
N6 C16 1.393(4) . ?
N6 C17 1.449(5) . ?
N6 C18 1.355(4) . ?
N7 C19 1.478(4) . ?
N7 C22 1.321(4) . ?
N8 C23 1.448(4) . ?
N8 C24 1.380(4) . ?
N8 C26 1.345(4) . ?
N9 C25 1.376(4) . ?
N9 C26 1.354(4) . ?
N9 C27 1.456(4) . ?
N10 C28 1.326(7) . ?
N10 C29 1.485(7) . ?
N10 C30 1.439(8) . ?
C1 C2 1.513(5) . ?
C1 C6 1.526(5) . ?
C2 C3 1.522(5) . ?
C3 C4 1.533(7) . ?
C4 C5 1.525(7) . ?
C5 C6 1.519(6) . ?
C7 C8 1.506(5) . ?
C10 C11 1.336(5) . ?
C13 C14 1.505(5) . ?
C15 C16 1.322(6) . ?
C19 C19 1.518(7) 2_755 ?
C19 C20 1.530(5) . ?
C20 C21 1.528(6) . ?
C21 C21 1.525(10) 2_755 ?
C22 C23 1.514(5) . ?
C24 C25 1.335(5) . ?

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
N1 Ni1 N2 87.32(11) . . ?
C9 Ni1 N1 91.73(11) . . ?
C9 Ni1 N2 163.23(12) . . ?
C9 Ni1 C18 94.42(12) . . ?
C18 Ni1 N1 163.13(12) . . ?
C18 Ni1 N2 91.21(12) . . ?
N7 Ni2 N7 87.26(17) 2_755 . ?
C26 Ni2 N7 91.66(12) . . ?
C26 Ni2 N7 91.66(12) 2_755 2_755 ?
C26 Ni2 N7 161.65(11) . 2_755 ?
C26 Ni2 N7 161.65(11) 2_755 . ?
C26 Ni2 C26 94.99(18) 2_755 . ?
C1 N1 Ni1 111.3(2) . . ?
C7 N1 Ni1 120.9(2) . . ?
C7 N1 C1 114.7(3) . . ?
C2 N2 Ni1 110.82(19) . . ?
C13 N2 Ni1 118.8(2) . . ?
C13 N2 C2 114.5(3) . . ?
C9 N3 C8 124.7(3) . . ?
C9 N3 C10 110.9(3) . . ?
C10 N3 C8 124.4(3) . . ?
C9 N4 C11 110.9(3) . . ?
C9 N4 C12 126.0(3) . . ?
C11 N4 C12 123.0(3) . . ?
C15 N5 C14 125.8(3) . . ?
C18 N5 C14 123.5(3) . . ?
C18 N5 C15 110.7(3) . . ?
C16 N6 C17 123.7(3) . . ?
C18 N6 C16 109.9(3) . . ?
C18 N6 C17 126.3(3) . . ?
C19 N7 Ni2 111.3(2) . . ?
C22 N7 Ni2 121.0(2) . . ?
C22 N7 C19 114.8(3) . . ?
C24 N8 C23 124.9(3) . . ?
C26 N8 C23 123.9(3) . . ?
C26 N8 C24 111.2(3) . . ?
C25 N9 C27 123.0(3) . . ?
C26 N9 C25 110.8(3) . . ?
C26 N9 C27 126.1(3) . . ?
C28 N10 C29 118.8(5) . . ?
C28 N10 C30 123.3(6) . . ?
C30 N10 C29 118.0(6) . . ?
N1 C1 C2 108.5(2) . . ?
N1 C1 C6 116.0(3) . . ?
C2 C1 C6 108.2(3) . . ?
N2 C2 C1 109.2(2) . . ?
N2 C2 C3 116.3(3) . . ?
C1 C2 C3 108.9(3) . . ?
C2 C3 C4 109.0(4) . . ?
C5 C4 C3 112.7(4) . . ?
C6 C5 C4 111.6(4) . . ?
C5 C6 C1 109.1(4) . . ?
O1 C7 N1 126.3(3) . . ?
O1 C7 C8 113.1(3) . . ?
N1 C7 C8 120.7(3) . . ?
N3 C8 C7 118.1(3) . . ?
N3 C9 Ni1 125.0(2) . . ?
N3 C9 N4 104.3(3) . . ?
N4 C9 Ni1 130.4(2) . . ?
C11 C10 N3 106.9(3) . . ?
C10 C11 N4 107.0(3) . . ?
O2 C13 N2 125.5(3) . . ?
O2 C13 C14 113.8(3) . . ?
N2 C13 C14 120.7(3) . . ?
N5 C14 C13 117.8(3) . . ?
C16 C15 N5 107.5(3) . . ?
C15 C16 N6 107.0(3) . . ?
N5 C18 Ni1 124.8(2) . . ?
N5 C18 N6 105.0(3) . . ?
N6 C18 Ni1 129.8(2) . . ?
N7 C19 C19 108.85(18) . 2_755 ?
N7 C19 C20 116.2(3) . . ?
C19 C19 C20 108.3(3) 2_755 . ?
C21 C20 C19 108.8(3) . . ?
C21 C21 C20 112.6(3) 2_755 . ?
O3 C22 N7 126.3(3) . . ?
O3 C22 C23 113.6(3) . . ?
N7 C22 C23 120.0(3) . . ?
N8 C23 C22 117.6(3) . . ?
C25 C24 N8 106.5(3) . . ?
C24 C25 N9 107.1(3) . . ?
N8 C26 Ni2 124.3(2) . . ?
N8 C26 N9 104.4(3) . . ?
N9 C26 Ni2 130.8(2) . . ?
O4 C28 N10 126.9(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.267
_oxdiff_exptl_absorpt_empirical_full_min 0.797
####################################################################### 
# 
# 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_20211023_wb1b
_database_code_depnum_ccdc_archive 'CCDC 2366467'
loop_
_audit_author_name
_audit_author_address
'Ni complex '
;School of Chemistry and Chemical Engineering University of Jinan China
China
;
_audit_update_record             
;
2024-06-28 deposited with the CCDC.	2024-11-14 downloaded from the CCDC.
;
_audit_creation_date             2021-10-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H16 Cl2 N6 Ni O2, 2(C3 H7 N O)'
_chemical_formula_sum            'C24 H30 Cl2 N8 Ni O4'
_chemical_formula_weight         624.17
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'Ni C H N O Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   15.0789(4)
_cell_length_b                   10.4388(3)
_cell_length_c                   17.9250(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.317(3)
_cell_angle_gamma                90
_cell_volume                     2784.27(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5969
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.4190
_cell_measurement_theta_min      3.7930
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.935
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.865
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18576
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.133
_diffrn_reflns_theta_min         3.157
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0355
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00  33.00   1.00   13.64    --   16.17 -57.00   0.00   84
  2  ω    -25.00  22.00   1.00   13.64    --  -16.64 -99.00 150.00   47
  3  ω    -84.00  10.00   1.00   13.64    --  -16.64 -77.00 -90.00   94
  4  ω    -13.00  33.00   1.00   13.64    --   16.17  19.00 120.00   46
  5  ω    -73.00 -22.00   1.00   13.64    --  -16.64 130.00 130.27   51
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0214375000
_diffrn_orient_matrix_UB_12      0.0264511000
_diffrn_orient_matrix_UB_13      -0.0288766000
_diffrn_orient_matrix_UB_21      0.0011256000
_diffrn_orient_matrix_UB_22      -0.0614861000
_diffrn_orient_matrix_UB_23      -0.0166907000
_diffrn_orient_matrix_UB_31      -0.0425361000
_diffrn_orient_matrix_UB_32      0.0117328000
_diffrn_orient_matrix_UB_33      -0.0222926000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4973
_reflns_number_total             6494
_reflns_odcompleteness_completeness 99.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         6494
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0380
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0387P)²+1.0247P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0939
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C11(H11), C16(H16), C17(H17), C21(H21), C24(H24)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.39464(2) 0.53996(3) 0.68452(2) 0.02886(9) Uani 1 1 d . . . . .
Cl1 Cl 0.74431(4) 0.67618(9) 0.50461(4) 0.0697(2) Uani 1 1 d . . . . .
Cl2 Cl 0.57378(5) 0.75584(6) 0.38608(4) 0.05376(17) Uani 1 1 d . . . . .
O1 O 0.65912(12) 0.4453(2) 0.71719(13) 0.0770(7) Uani 1 1 d . . . . .
O2 O 0.31495(11) 0.78437(18) 0.51437(10) 0.0554(5) Uani 1 1 d . . . . .
N1 N 0.36106(12) 0.55093(18) 0.84052(10) 0.0387(4) Uani 1 1 d . . . . .
N2 N 0.48037(12) 0.44963(17) 0.82685(10) 0.0372(4) Uani 1 1 d . . . . .
N3 N 0.52085(11) 0.54182(16) 0.68285(9) 0.0316(4) Uani 1 1 d . . . . .
N4 N 0.38193(10) 0.61733(16) 0.58717(9) 0.0285(4) Uani 1 1 d . . . . .
N5 N 0.20963(11) 0.56619(18) 0.62854(10) 0.0370(4) Uani 1 1 d . . . . .
N6 N 0.22967(12) 0.39754(19) 0.69668(10) 0.0392(4) Uani 1 1 d . . . . .
C1 C 0.28346(17) 0.6360(3) 0.82778(14) 0.0510(6) Uani 1 1 d . . . . .
H1A H 0.2959 0.7069 0.7970 0.077 Uiso 1 1 calc GR . . . .
H1B H 0.2712 0.6673 0.8754 0.077 Uiso 1 1 calc GR . . . .
H1C H 0.2322 0.5899 0.8026 0.077 Uiso 1 1 calc GR . . . .
C2 C 0.39998(17) 0.5086(2) 0.91127(12) 0.0461(6) Uani 1 1 d . . . . .
H2 H 0.3784 0.5219 0.9564 0.055 Uiso 1 1 calc R . . . .
C3 C 0.47412(18) 0.4455(2) 0.90257(12) 0.0452(6) Uani 1 1 d . . . . .
H3 H 0.5142 0.4059 0.9405 0.054 Uiso 1 1 calc R . . . .
C4 C 0.41024(14) 0.5128(2) 0.78769(12) 0.0334(5) Uani 1 1 d . . . . .
C5 C 0.55365(16) 0.3963(3) 0.79292(13) 0.0464(6) Uani 1 1 d . . . . .
H5A H 0.5369 0.3101 0.7760 0.056 Uiso 1 1 calc R . . . .
H5B H 0.6059 0.3892 0.8322 0.056 Uiso 1 1 calc R . . . .
C6 C 0.58168(15) 0.4685(2) 0.72676(14) 0.0428(5) Uani 1 1 d . . . . .
C7 C 0.54115(13) 0.5935(2) 0.61447(11) 0.0312(4) Uani 1 1 d . . . . .
C8 C 0.62625(14) 0.6088(2) 0.59492(13) 0.0382(5) Uani 1 1 d . . . . .
H8 H 0.6768 0.5853 0.6291 0.046 Uiso 1 1 calc R . . . .
C9 C 0.63631(14) 0.6580(2) 0.52569(14) 0.0409(5) Uani 1 1 d . . . . .
C10 C 0.56224(15) 0.6907(2) 0.47327(12) 0.0364(5) Uani 1 1 d . . . . .
C11 C 0.47738(14) 0.6758(2) 0.49107(12) 0.0328(4) Uani 1 1 d . . . . .
H11 H 0.4274 0.6957 0.4554 0.039 Uiso 1 1 calc R . . . .
C12 C 0.46575(12) 0.63127(19) 0.56189(11) 0.0283(4) Uani 1 1 d . . . . .
C13 C 0.31419(13) 0.6957(2) 0.55991(11) 0.0332(5) Uani 1 1 d . . . . .
C14 C 0.22674(14) 0.6855(2) 0.59176(13) 0.0411(5) Uani 1 1 d . . . . .
H14A H 0.2256 0.7544 0.6279 0.049 Uiso 1 1 calc R . . . .
H14B H 0.1774 0.7001 0.5507 0.049 Uiso 1 1 calc R . . . .
C15 C 0.27389(13) 0.4989(2) 0.67267(11) 0.0318(4) Uani 1 1 d . . . . .
C16 C 0.12654(15) 0.5096(3) 0.62509(15) 0.0529(7) Uani 1 1 d . . . . .
H16 H 0.0723 0.5391 0.5984 0.063 Uiso 1 1 calc R . . . .
C17 C 0.13912(15) 0.4039(3) 0.66760(16) 0.0541(7) Uani 1 1 d . . . . .
H17 H 0.0952 0.3456 0.6760 0.065 Uiso 1 1 calc R . . . .
C18 C 0.26968(17) 0.2920(3) 0.74387(15) 0.0525(6) Uani 1 1 d . . . . .
H18A H 0.3332 0.2895 0.7433 0.079 Uiso 1 1 calc GR . . . .
H18B H 0.2430 0.2126 0.7246 0.079 Uiso 1 1 calc GR . . . .
H18C H 0.2591 0.3043 0.7948 0.079 Uiso 1 1 calc GR . . . .
O3 O 0.0530(2) 0.1309(3) 0.7251(2) 0.1162(10) Uani 1 1 d . . . . .
N10 N 0.09903(16) -0.0343(3) 0.80345(17) 0.0707(7) Uani 1 1 d . . . . .
C19 C 0.1151(2) -0.1198(4) 0.7436(2) 0.0943(12) Uani 1 1 d . . . . .
H19A H 0.1786 -0.1268 0.7437 0.141 Uiso 1 1 calc GR . . . .
H19B H 0.0864 -0.0866 0.6959 0.141 Uiso 1 1 calc GR . . . .
H19C H 0.0910 -0.2029 0.7517 0.141 Uiso 1 1 calc GR . . . .
C20 C 0.1211(3) -0.0804(5) 0.8800(2) 0.1110(14) Uani 1 1 d . . . . .
H20A H 0.0891 -0.1585 0.8852 0.166 Uiso 1 1 calc GR . . . .
H20B H 0.1043 -0.0173 0.9141 0.166 Uiso 1 1 calc GR . . . .
H20C H 0.1846 -0.0960 0.8917 0.166 Uiso 1 1 calc GR . . . .
C21 C 0.0696(2) 0.0836(4) 0.7877(3) 0.0877(11) Uani 1 1 d . . . . .
H21 H 0.0608 0.1349 0.8283 0.105 Uiso 1 1 calc R . . . .
O4 O 0.00040(18) 0.7459(3) 0.5447(2) 0.1216(11) Uani 1 1 d . . . . .
N11 N -0.09925(16) 0.9021(2) 0.51102(18) 0.0703(7) Uani 1 1 d . . . . .
C22 C -0.1096(3) 0.9346(5) 0.5856(3) 0.140(2) Uani 1 1 d . . . . .
H22A H -0.0742 0.8776 0.6205 0.210 Uiso 1 1 calc GR . . . .
H22B H -0.1717 0.9271 0.5909 0.210 Uiso 1 1 calc GR . . . .
H22C H -0.0899 1.0211 0.5961 0.210 Uiso 1 1 calc GR . . . .
C23 C -0.1554(3) 0.9673(4) 0.4490(3) 0.142(2) Uani 1 1 d . . . . .
H23A H -0.1406 0.9376 0.4018 0.213 Uiso 1 1 calc GR . . . .
H23B H -0.1453 1.0579 0.4534 0.213 Uiso 1 1 calc GR . . . .
H23C H -0.2175 0.9492 0.4507 0.213 Uiso 1 1 calc GR . . . .
C24 C -0.0457(2) 0.8105(4) 0.4986(2) 0.0801(10) Uani 1 1 d . . . . .
H24 H -0.0426 0.7928 0.4482 0.096 Uiso 1 1 calc R . . . .


_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 N3 1.9084(16) . ?
Ni1 N4 1.9041(16) . ?
Ni1 C4 1.848(2) . ?
Ni1 C15 1.849(2) . ?
Cl1 C9 1.741(2) . ?
Cl2 C10 1.739(2) . ?
O1 C6 1.231(3) . ?
O2 C13 1.235(2) . ?
N1 C1 1.457(3) . ?
N1 C2 1.381(3) . ?
N1 C4 1.354(3) . ?
N2 C3 1.376(3) . ?
N2 C4 1.344(3) . ?
N2 C5 1.456(3) . ?
N3 C6 1.347(3) . ?
N3 C7 1.417(3) . ?
N4 C12 1.418(2) . ?
N4 C13 1.338(3) . ?
N5 C14 1.452(3) . ?
N5 C15 1.345(3) . ?
N5 C16 1.378(3) . ?
N6 C15 1.358(3) . ?
N6 C17 1.382(3) . ?
N6 C18 1.459(3) . ?
C2 C3 1.329(4) . ?
C5 C6 1.522(3) . ?
C7 C8 1.393(3) . ?
C7 C12 1.410(3) . ?
C8 C9 1.374(3) . ?
C9 C10 1.381(3) . ?
C10 C11 1.377(3) . ?
C11 C12 1.389(3) . ?
C13 C14 1.523(3) . ?
C16 C17 1.337(4) . ?
O3 C21 1.215(5) . ?
N10 C19 1.445(4) . ?
N10 C20 1.441(4) . ?
N10 C21 1.323(5) . ?
O4 C24 1.198(4) . ?
N11 C22 1.412(5) . ?
N11 C23 1.453(5) . ?
N11 C24 1.294(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Ni1 N3 86.21(7) . . ?
C4 Ni1 N3 92.96(8) . . ?
C4 Ni1 N4 163.69(8) . . ?
C4 Ni1 C15 92.46(9) . . ?
C15 Ni1 N3 165.16(8) . . ?
C15 Ni1 N4 92.40(8) . . ?
C2 N1 C1 123.36(19) . . ?
C4 N1 C1 125.91(18) . . ?
C4 N1 C2 110.43(19) . . ?
C3 N2 C5 125.29(19) . . ?
C4 N2 C3 110.91(19) . . ?
C4 N2 C5 123.78(18) . . ?
C6 N3 Ni1 124.87(15) . . ?
C6 N3 C7 120.00(17) . . ?
C7 N3 Ni1 111.90(12) . . ?
C12 N4 Ni1 111.95(12) . . ?
C13 N4 Ni1 123.48(13) . . ?
C13 N4 C12 119.20(17) . . ?
C15 N5 C14 123.41(17) . . ?
C15 N5 C16 111.5(2) . . ?
C16 N5 C14 125.09(19) . . ?
C15 N6 C17 110.42(19) . . ?
C15 N6 C18 126.48(18) . . ?
C17 N6 C18 123.1(2) . . ?
C3 C2 N1 106.9(2) . . ?
C2 C3 N2 107.1(2) . . ?
N1 C4 Ni1 131.28(16) . . ?
N2 C4 Ni1 124.05(16) . . ?
N2 C4 N1 104.64(18) . . ?
N2 C5 C6 117.50(19) . . ?
O1 C6 N3 127.0(2) . . ?
O1 C6 C5 113.6(2) . . ?
N3 C6 C5 119.23(19) . . ?
C8 C7 N3 126.70(19) . . ?
C8 C7 C12 118.42(19) . . ?
C12 C7 N3 114.87(17) . . ?
C9 C8 C7 120.7(2) . . ?
C8 C9 Cl1 118.74(18) . . ?
C8 C9 C10 120.77(19) . . ?
C10 C9 Cl1 120.49(18) . . ?
C9 C10 Cl2 121.37(16) . . ?
C11 C10 Cl2 118.99(17) . . ?
C11 C10 C9 119.6(2) . . ?
C10 C11 C12 120.6(2) . . ?
C7 C12 N4 114.95(17) . . ?
C11 C12 N4 125.26(18) . . ?
C11 C12 C7 119.78(18) . . ?
O2 C13 N4 127.69(19) . . ?
O2 C13 C14 113.67(18) . . ?
N4 C13 C14 118.45(18) . . ?
N5 C14 C13 117.30(17) . . ?
N5 C15 Ni1 123.30(16) . . ?
N5 C15 N6 104.44(17) . . ?
N6 C15 Ni1 132.00(16) . . ?
C17 C16 N5 106.5(2) . . ?
C16 C17 N6 107.2(2) . . ?
C20 N10 C19 117.4(3) . . ?
C21 N10 C19 120.5(3) . . ?
C21 N10 C20 122.1(4) . . ?
O3 C21 N10 125.9(4) . . ?
C22 N11 C23 118.2(4) . . ?
C24 N11 C22 120.5(4) . . ?
C24 N11 C23 121.1(4) . . ?
O4 C24 N11 127.3(4) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.240
_oxdiff_exptl_absorpt_empirical_full_min 0.914
