# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2026

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

data_kskr31
_database_code_depnum_ccdc_archive 'CCDC 2525061'
loop_
_audit_author_name
_audit_author_address
'Nattamai Bhuvanesh'
;X ray Diffraction Lab, Department of Chemistry, Texas A  M University, College Station 
United States of America
;
_audit_update_record             
;
2026-01-22 deposited with the CCDC.	2026-04-28 downloaded from the CCDC.
;
_audit_creation_date             2024-04-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
loop_
_audit_author_email
sundaravel.k@gmail.com
nbhuv@mail.chem.tamu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H35 N4 Ni O3, Cl O4, 0.5(H2 O)'
_chemical_formula_sum            'C34 H36 Cl N4 Ni O7.50'
_chemical_formula_weight         714.83
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNOClNi
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                   8.7243(3)
_cell_length_b                   13.6695(4)
_cell_length_c                   13.6886(5)
_cell_angle_alpha                85.014(3)
_cell_angle_beta                 79.917(3)
_cell_angle_gamma                87.367(3)
_cell_volume                     1600.38(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18274
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.6040
_cell_measurement_theta_min      3.2360
_shelx_estimated_absorpt_T_max   0.667
_shelx_estimated_absorpt_T_min   0.318
_exptl_absorpt_coefficient_mu    2.131
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.425
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.98a (Rigaku Oxford Diffraction, 2023) 
Numerical absorption correction based on gaussian integration over 
a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             746
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.1360
0 -1 0 0.1420
0 1 1 0.1051
0 -1 -1 0.1017
1 0 0 0.3064
-1 0 0 0.3374
0 0 -1 0.1059
0 0 1 0.1272
-1 -1 1 0.2337

_exptl_crystal_size_max          0.698
_exptl_crystal_size_mid          0.348
_exptl_crystal_size_min          0.207
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0000 1.0000 -0.0000 0.0038 -0.1129 0.0062
0.0000 -1.0000 0.0000 -0.0038 0.1129 -0.0062
-0.0000 1.0000 1.0000 0.1177 -0.0998 0.0080
0.0000 -1.0000 -1.0000 -0.1177 0.0998 -0.0080
1.0000 0.0000 0.0001 -0.0355 0.0140 0.1753
-1.0000 -0.0000 -0.0001 0.0355 -0.0140 -0.1753
0.0000 0.0000 -1.0000 -0.1139 -0.0132 -0.0018
-0.0000 -0.0000 1.0000 0.1139 0.0132 0.0018
-1.0001 -1.0000 0.9999 0.1456 0.1121 -0.1797

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23177
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.070
_diffrn_reflns_theta_min         3.247
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -117.00 -60.00   0.50    0.10    --  -44.97-144.00-114.00  114
  2  ω   -100.00 -23.00   0.50    0.10    --  -44.97 144.00 -61.00  154
  3  ω    -88.00 -14.00   0.50    0.10    --  -44.97 127.00 129.00  148
  4  ω     36.00  93.00   0.50    0.10    --   44.97-127.00  54.00  114
  5  ω     45.00 103.00   0.50    0.10    --   44.97-144.00-114.00  116
  6  ω    -87.00 -17.00   0.50    1.00    --  -87.75 127.00 129.00  140
  7  ω   -158.00 -72.00   0.50    1.00    --  -87.75-127.00  54.00  172
  8  ω   -153.00 -60.00   0.50    1.00    --  -87.75-144.00-114.00  186
  9  ω     94.00 178.00   0.50    1.00    --  109.25 127.00 129.00  168
 10  ω     82.00 170.00   0.50    1.00    --  109.25 144.00 -61.00  176
 11  ω     39.00 113.00   0.50    1.00    --  109.25-127.00  54.00  148
 12  ω     45.00 125.00   0.50    1.00    --  109.25-144.00-114.00  160
 13  ω    -13.00  31.00   0.50    0.10    --  -44.97  19.00   0.00   88
 14  ω    -13.00  31.00   0.50    0.10    --  -44.97  19.00  90.00   88
 15  ω    -13.00  31.00   0.50    0.10    --  -44.97  19.00 -30.00   88
 16  ω    -13.00  31.00   0.50    0.10    --  -44.97  19.00 120.00   88
 17  ω    -13.00  31.00   0.50    0.10    --  -44.97  19.00  30.00   88
 18  ω    -13.00  31.00   0.50    0.10    --  -44.97  19.00  60.00   88
 19  ω    -13.00  31.00   0.50    0.10    --  -44.97  19.00 150.00   88
 20  ω    -29.00  12.00   0.50    0.10    --   44.97 -19.00 150.00   82
 21  ω    -29.00  12.00   0.50    0.10    --   44.97 -19.00 120.00   82
 22  ω   -160.00 -81.00   0.50    1.00    --  -87.75 -47.00 108.02  158
 23  ω   -160.00 -81.00   0.50    1.00    --  -87.75 -47.00 108.02  158
 24  ω     97.00 178.00   0.50    1.00    --  109.25  45.00-120.00  162
 25  ω     37.00  75.00   0.50    1.00    --  109.25 -61.00  60.00   76
 26  ω     37.00 106.00   0.50    1.00    --  109.25 -95.00 -90.00  138
 27  ω     97.00 178.00   0.50    1.00    --  109.25  45.00-120.00  162
 28  ω    110.00 178.00   0.50    1.00    --  109.25  77.00-180.00  136
 29  ω     37.00  75.00   0.50    1.00    --  109.25 -61.00-180.00   76
 30  ω     37.00  75.00   0.50    1.00    --  109.25 -61.00-120.00   76
 31  ω     37.00 106.00   0.50    1.00    --  109.25 -95.00-150.00  138
 32  ω     37.00  75.00   0.50    1.00    --  109.25 -61.00 -90.00   76
 33  ω     37.00 106.00   0.50    1.00    --  109.25 -95.00-120.00  138
 34  ω     40.00 111.00   0.50    1.00    --  109.25-125.00 150.00  142
 35  ω    134.00 176.00   0.50    1.00    --  109.25 125.00-150.00   84
 36  ω     41.00  95.00   0.50    1.00    --  109.25-125.00  60.00  108
 37  ω     61.00 106.00   0.50    1.00    --  109.25 -95.00 -60.00   90
 38  ω     45.00  75.00   0.50    1.00    --  109.25 -61.00 120.00   60
 39  ω     97.00 152.00   0.50    1.00    --  109.25  45.00  90.00  110
 40  ω     48.00  74.00   0.50    1.00    --  109.25 -61.00 -30.00   52
 41  ω     97.00 176.00   0.50    1.00    --  109.25  45.00 -60.00  158
 42  ω     47.00  73.00   0.50    1.00    --  109.25-125.00-150.00   52
 43  ω    148.00 175.00   0.50    1.00    --  109.25  61.00 -90.00   54
 44  ω     78.00 109.00   0.50    1.00    --  109.25-125.00  30.00   62
 45  ω    109.00 177.00   0.50    1.00    --  109.25  30.00 -30.00  136
 46  ω     60.00 124.00   0.50    1.00    --  109.25 -77.00  30.00  128
 47  ω     41.00  73.00   0.50    1.00    --  109.25-125.00  30.00   64
 48  ω    108.00 143.00   0.50    1.00    --  109.25  61.00 -90.00   70
 49  ω    148.00 178.00   0.50    1.00    --  109.25  45.00  30.00   60
 50  ω     39.00 104.00   0.50    1.00    --  109.25 -95.00-180.00  130
 51  ω     40.00  68.00   0.50    1.00    --  109.25-125.00-180.00   56
 52  ω    113.00 139.00   0.50    1.00    --  109.25  45.00  30.00   52
 53  ω     38.00 106.00   0.50    1.00    --  109.25 -95.00  60.00  136
 54  ω     38.00  83.00   0.50    1.00    --  109.25 -77.00 -30.00   90
 55  ω     38.00  64.00   0.50    1.00    --  109.25 -61.00 -60.00   52
 56  ω     39.00  93.00   0.50    1.00    --  109.25 -95.00 150.00  108
 57  ω    112.00 164.00   0.50    1.00    --  109.25  61.00-150.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0355168000
_diffrn_orient_matrix_UB_12      0.0038449000
_diffrn_orient_matrix_UB_13      0.1139023000
_diffrn_orient_matrix_UB_21      0.0140207000
_diffrn_orient_matrix_UB_22      -0.1129495000
_diffrn_orient_matrix_UB_23      0.0131931000
_diffrn_orient_matrix_UB_31      0.1753320000
_diffrn_orient_matrix_UB_32      0.0061822000
_diffrn_orient_matrix_UB_33      0.0018406000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           '1 mA'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage           '50 kV'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5287
_reflns_number_total             5941
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.103a 64-bit (release 20-12-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         5941
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0697
_refine_ls_restrained_S_all      1.118
_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)+(0.0642P)²+4.5113P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1689
_refine_ls_wR_factor_ref         0.1768
_refine_special_details          
;
Several crystals were tested and found all of them 
were poor quality showing extended streaking. The 
best among them was used to collect the data. 

Half a molecule of water was found hydrated. Our 
trials to refine the occupancy of the water, O1w, 
yielded a value very close to 0.5 and was fixed 
for the final least square refinement cycles. 

Our trials to index the data as twin/crack was 
not successful. 
 
We have also tried to cut the crystal and pick 
a very small but better looking crystal. However, 
the data was very weak and extended streaking 
remained. We report here the results from the larger 
crystal. 
;
_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 O(H,H) groups
2. Others
 Fixed Sof: O1W(0.5) H1WA(0.5) H1WB(0.5)
3.a Free rotating group:
 O1W(H1WA,H1WB)
3.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B),
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12),
 C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32),
  C33(H33)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.19083(7) 0.30502(4) 0.73582(4) 0.03123(19) Uani 1 1 d . . . . .
O1 O 0.4032(3) 0.22680(19) 0.69171(19) 0.0342(6) Uani 1 1 d . . . . .
O2 O 0.1687(3) 0.28765(18) 0.59551(18) 0.0326(6) Uani 1 1 d . . . . .
O3 O 0.4269(3) 0.16171(19) 0.40577(19) 0.0340(6) Uani 1 1 d . . . . .
N1 N 0.3161(4) 0.4315(2) 0.7101(2) 0.0328(7) Uani 1 1 d . . . . .
N2 N 0.2345(4) 0.3094(2) 0.8802(2) 0.0324(7) Uani 1 1 d . . . . .
N3 N 0.1128(4) 0.1667(2) 0.7973(2) 0.0336(7) Uani 1 1 d . . . . .
N4 N -0.0234(4) 0.3939(2) 0.7895(2) 0.0319(7) Uani 1 1 d . . . . .
C1 C 0.3424(4) 0.4914(3) 0.6260(3) 0.0356(8) Uani 1 1 d . . . . .
H1 H 0.306848 0.473350 0.568517 0.043 Uiso 1 1 calc R U . . .
C2 C 0.4190(5) 0.5777(3) 0.6206(3) 0.0416(9) Uani 1 1 d . . . . .
H2 H 0.439915 0.617131 0.559399 0.050 Uiso 1 1 calc R U . . .
C3 C 0.4655(5) 0.6071(3) 0.7050(3) 0.0436(10) Uani 1 1 d . . . . .
H3 H 0.513064 0.668414 0.703654 0.052 Uiso 1 1 calc R U . . .
C4 C 0.4412(5) 0.5449(3) 0.7911(3) 0.0417(9) Uani 1 1 d . . . . .
H4 H 0.472481 0.562756 0.850074 0.050 Uiso 1 1 calc R U . . .
C5 C 0.3708(4) 0.4564(3) 0.7903(3) 0.0342(8) Uani 1 1 d . . . . .
C6 C 0.3579(5) 0.3805(3) 0.8790(3) 0.0370(8) Uani 1 1 d . . . . .
H6A H 0.459047 0.344303 0.877702 0.044 Uiso 1 1 calc R U . . .
H6B H 0.335642 0.414677 0.941040 0.044 Uiso 1 1 calc R U . . .
C7 C 0.2826(5) 0.2076(3) 0.9112(3) 0.0379(9) Uani 1 1 d . . . . .
H7A H 0.269436 0.198609 0.984725 0.045 Uiso 1 1 calc R U . . .
H7B H 0.393988 0.195669 0.883806 0.045 Uiso 1 1 calc R U . . .
C8 C 0.1847(5) 0.1344(3) 0.8739(3) 0.0365(8) Uani 1 1 d . . . . .
C9 C 0.1759(5) 0.0381(3) 0.9143(3) 0.0437(10) Uani 1 1 d . . . . .
H9 H 0.226815 0.017073 0.968799 0.052 Uiso 1 1 calc R U . . .
C10 C 0.0928(5) -0.0270(3) 0.8749(3) 0.0451(10) Uani 1 1 d . . . . .
H10 H 0.087394 -0.093691 0.900973 0.054 Uiso 1 1 calc R U . . .
C11 C 0.0166(5) 0.0058(3) 0.7963(3) 0.0428(9) Uani 1 1 d . . . . .
H11 H -0.044089 -0.037212 0.768955 0.051 Uiso 1 1 calc R U . . .
C12 C 0.0319(5) 0.1028(3) 0.7593(3) 0.0385(9) Uani 1 1 d . . . . .
H12 H -0.017291 0.125190 0.704482 0.046 Uiso 1 1 calc R U . . .
C13 C 0.0852(5) 0.3385(3) 0.9417(3) 0.0363(8) Uani 1 1 d . . . . .
H13A H 0.105006 0.359916 1.005531 0.044 Uiso 1 1 calc R U . . .
H13B H 0.016766 0.281441 0.956745 0.044 Uiso 1 1 calc R U . . .
C14 C 0.0050(5) 0.4214(3) 0.8874(3) 0.0372(8) Uani 1 1 d . . . . .
H14A H -0.095597 0.438942 0.928876 0.045 Uiso 1 1 calc R U . . .
H14B H 0.070479 0.479958 0.876905 0.045 Uiso 1 1 calc R U . . .
C15 C -0.1672(4) 0.3353(3) 0.8057(3) 0.0350(8) Uani 1 1 d . . . . .
H15A H -0.254893 0.373167 0.842433 0.042 Uiso 1 1 calc R U . . .
H15B H -0.150835 0.273768 0.846873 0.042 Uiso 1 1 calc R U . . .
C16 C -0.2086(5) 0.3104(3) 0.7070(3) 0.0388(9) Uani 1 1 d . . . . .
H16A H -0.124678 0.267800 0.673024 0.047 Uiso 1 1 calc R U . . .
H16B H -0.305882 0.273251 0.720324 0.047 Uiso 1 1 calc R U . . .
C17 C -0.2305(5) 0.4023(3) 0.6387(3) 0.0436(10) Uani 1 1 d . . . . .
H17A H -0.242421 0.383236 0.572382 0.052 Uiso 1 1 calc R U . . .
H17B H -0.326250 0.439099 0.666605 0.052 Uiso 1 1 calc R U . . .
C18 C -0.0905(5) 0.4673(3) 0.6284(3) 0.0404(9) Uani 1 1 d . . . . .
H18A H 0.001300 0.434927 0.589453 0.049 Uiso 1 1 calc R U . . .
H18B H -0.112021 0.530556 0.591551 0.049 Uiso 1 1 calc R U . . .
C19 C -0.0540(5) 0.4867(3) 0.7293(3) 0.0380(9) Uani 1 1 d . . . . .
H19A H 0.038468 0.528099 0.719579 0.046 Uiso 1 1 calc R U . . .
H19B H -0.142906 0.523553 0.766122 0.046 Uiso 1 1 calc R U . . .
C20 C 0.4108(4) 0.2039(3) 0.6041(3) 0.0307(8) Uani 1 1 d . . . . .
C21 C 0.2880(4) 0.2367(3) 0.5493(3) 0.0313(8) Uani 1 1 d . . . . .
C22 C 0.2984(4) 0.2110(3) 0.4527(3) 0.0317(8) Uani 1 1 d . . . . .
C23 C 0.1813(4) 0.2294(3) 0.3875(3) 0.0325(8) Uani 1 1 d . . . . .
C24 C 0.2208(5) 0.2200(3) 0.2848(3) 0.0368(8) Uani 1 1 d . . . . .
H24 H 0.325076 0.203297 0.256552 0.044 Uiso 1 1 calc R U . . .
C25 C 0.1085(5) 0.2351(3) 0.2244(3) 0.0411(9) Uani 1 1 d . . . . .
H25 H 0.137492 0.230420 0.154732 0.049 Uiso 1 1 calc R U . . .
C26 C -0.0455(5) 0.2568(3) 0.2640(3) 0.0403(9) Uani 1 1 d . . . . .
H26 H -0.122043 0.265995 0.222207 0.048 Uiso 1 1 calc R U . . .
C27 C -0.0856(5) 0.2647(3) 0.3649(3) 0.0385(9) Uani 1 1 d . . . . .
H27 H -0.191117 0.278587 0.392751 0.046 Uiso 1 1 calc R U . . .
C28 C 0.0255(5) 0.2527(3) 0.4265(3) 0.0361(8) Uani 1 1 d . . . . .
H28 H -0.004127 0.260336 0.495669 0.043 Uiso 1 1 calc R U . . .
C29 C 0.5376(4) 0.1442(3) 0.5558(3) 0.0322(8) Uani 1 1 d . . . . .
C30 C 0.6541(5) 0.0994(3) 0.6057(3) 0.0369(8) Uani 1 1 d . . . . .
H30 H 0.652792 0.109428 0.673695 0.044 Uiso 1 1 calc R U . . .
C31 C 0.7695(5) 0.0412(3) 0.5561(3) 0.0384(9) Uani 1 1 d . . . . .
H31 H 0.846795 0.010082 0.590237 0.046 Uiso 1 1 calc R U . . .
C32 C 0.7735(5) 0.0275(3) 0.4553(3) 0.0400(9) Uani 1 1 d . . . . .
H32 H 0.855385 -0.011414 0.421222 0.048 Uiso 1 1 calc R U . . .
C33 C 0.6602(5) 0.0697(3) 0.4049(3) 0.0371(8) Uani 1 1 d . . . . .
H33 H 0.663176 0.060378 0.336635 0.045 Uiso 1 1 calc R U . . .
C34 C 0.5418(4) 0.1263(3) 0.4564(3) 0.0331(8) Uani 1 1 d . . . . .
Cl1C Cl 0.61635(12) 0.22664(8) 1.06757(7) 0.0444(3) Uani 1 1 d . . . . .
O2C O 0.4795(4) 0.2896(2) 1.0672(2) 0.0514(8) Uani 1 1 d . . . . .
O3C O 0.7493(4) 0.2834(3) 1.0640(3) 0.0675(10) Uani 1 1 d . . . . .
O4C O 0.5953(4) 0.1630(3) 1.1575(3) 0.0743(12) Uani 1 1 d . . . . .
O5C O 0.6394(4) 0.1696(3) 0.9829(3) 0.0597(9) Uani 1 1 d . . . . .
O1W O 0.6376(9) -0.0002(7) 0.8632(7) 0.076(2) Uani 0.5 1 d G . P . .
H1WA H 0.609220 0.058086 0.882053 0.113 Uiso 0.5 1 d G U P . .
H1WB H 0.551117 -0.026571 0.857360 0.113 Uiso 0.5 1 d G U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 2.116(3) . ?
Ni1 O2 1.999(3) . ?
Ni1 N1 2.059(3) . ?
Ni1 N2 2.084(3) . ?
Ni1 N3 2.094(3) . ?
Ni1 N4 2.231(3) . ?
O1 C20 1.255(5) . ?
O2 C21 1.322(4) . ?
O3 C22 1.370(4) . ?
O3 C34 1.364(5) . ?
N1 C1 1.344(5) . ?
N1 C5 1.347(5) . ?
N2 C6 1.480(5) . ?
N2 C7 1.483(5) . ?
N2 C13 1.480(5) . ?
N3 C8 1.347(5) . ?
N3 C12 1.341(5) . ?
N4 C14 1.486(5) . ?
N4 C15 1.492(5) . ?
N4 C19 1.492(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.373(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(6) . ?
C5 C6 1.519(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.519(6) . ?
C8 C9 1.384(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.374(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.393(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(6) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.513(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.528(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.524(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.523(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.518(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.447(5) . ?
C20 C29 1.443(5) . ?
C21 C22 1.384(5) . ?
C22 C23 1.470(5) . ?
C23 C24 1.402(5) . ?
C23 C28 1.404(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.376(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.410(5) . ?
C29 C34 1.397(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.374(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.403(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.379(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.389(5) . ?
Cl1C O2C 1.440(3) . ?
Cl1C O3C 1.416(4) . ?
Cl1C O4C 1.434(3) . ?
Cl1C O5C 1.433(4) . ?
O1W H1WA 0.8700 . ?
O1W H1WB 0.8698 . ?

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 N4 175.58(11) . . ?
O2 Ni1 O1 81.39(10) . . ?
O2 Ni1 N1 98.50(12) . . ?
O2 Ni1 N2 173.01(12) . . ?
O2 Ni1 N3 97.03(12) . . ?
O2 Ni1 N4 102.23(11) . . ?
N1 Ni1 O1 87.44(11) . . ?
N1 Ni1 N2 83.23(12) . . ?
N1 Ni1 N3 160.71(13) . . ?
N1 Ni1 N4 89.49(12) . . ?
N2 Ni1 O1 91.96(11) . . ?
N2 Ni1 N3 80.03(12) . . ?
N2 Ni1 N4 84.51(12) . . ?
N3 Ni1 O1 83.64(11) . . ?
N3 Ni1 N4 98.34(12) . . ?
C20 O1 Ni1 109.4(2) . . ?
C21 O2 Ni1 111.7(2) . . ?
C34 O3 C22 120.9(3) . . ?
C1 N1 Ni1 127.9(3) . . ?
C1 N1 C5 118.4(3) . . ?
C5 N1 Ni1 113.7(2) . . ?
C6 N2 Ni1 108.8(2) . . ?
C6 N2 C7 112.6(3) . . ?
C7 N2 Ni1 105.6(2) . . ?
C13 N2 Ni1 106.5(2) . . ?
C13 N2 C6 112.4(3) . . ?
C13 N2 C7 110.7(3) . . ?
C8 N3 Ni1 111.0(3) . . ?
C12 N3 Ni1 129.0(3) . . ?
C12 N3 C8 118.4(3) . . ?
C14 N4 Ni1 102.5(2) . . ?
C14 N4 C15 108.9(3) . . ?
C14 N4 C19 107.4(3) . . ?
C15 N4 Ni1 112.4(2) . . ?
C19 N4 Ni1 117.6(2) . . ?
C19 N4 C15 107.7(3) . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.1(4) . . ?
C2 C1 H1 118.9 . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.6(4) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.4(4) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.1(4) . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 122.0(4) . . ?
N1 C5 C6 116.7(3) . . ?
C4 C5 C6 121.2(4) . . ?
N2 C6 C5 112.9(3) . . ?
N2 C6 H6A 109.0 . . ?
N2 C6 H6B 109.0 . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
N2 C7 H7A 109.6 . . ?
N2 C7 H7B 109.6 . . ?
N2 C7 C8 110.1(3) . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
N3 C8 C7 116.9(3) . . ?
N3 C8 C9 121.8(4) . . ?
C9 C8 C7 121.2(4) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.4(4) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.4(4) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 121.0 . . ?
C12 C11 C10 118.0(4) . . ?
C12 C11 H11 121.0 . . ?
N3 C12 C11 123.1(4) . . ?
N3 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
N2 C13 H13A 109.6 . . ?
N2 C13 H13B 109.6 . . ?
N2 C13 C14 110.4(3) . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
N4 C14 C13 111.7(3) . . ?
N4 C14 H14A 109.3 . . ?
N4 C14 H14B 109.3 . . ?
C13 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 107.9 . . ?
N4 C15 H15A 109.4 . . ?
N4 C15 H15B 109.4 . . ?
N4 C15 C16 111.3(3) . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C15 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 C15 111.9(3) . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C16 C17 H17A 109.7 . . ?
C16 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
C18 C17 C16 110.0(3) . . ?
C18 C17 H17A 109.7 . . ?
C18 C17 H17B 109.7 . . ?
C17 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 C17 111.5(3) . . ?
C19 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
N4 C19 C18 112.0(3) . . ?
N4 C19 H19A 109.2 . . ?
N4 C19 H19B 109.2 . . ?
C18 C19 H19A 109.2 . . ?
C18 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
O1 C20 C21 119.5(3) . . ?
O1 C20 C29 122.3(3) . . ?
C29 C20 C21 118.2(3) . . ?
O2 C21 C20 117.9(3) . . ?
O2 C21 C22 123.3(3) . . ?
C22 C21 C20 118.8(3) . . ?
O3 C22 C21 121.6(3) . . ?
O3 C22 C23 110.9(3) . . ?
C21 C22 C23 127.4(3) . . ?
C24 C23 C22 120.8(3) . . ?
C24 C23 C28 118.1(4) . . ?
C28 C23 C22 121.1(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.3(4) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.1(4) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 H26 120.6 . . ?
C27 C26 C25 118.9(4) . . ?
C27 C26 H26 120.6 . . ?
C26 C27 H27 119.4 . . ?
C26 C27 C28 121.1(4) . . ?
C28 C27 H27 119.4 . . ?
C23 C28 H28 119.8 . . ?
C27 C28 C23 120.5(4) . . ?
C27 C28 H28 119.8 . . ?
C30 C29 C20 122.9(4) . . ?
C34 C29 C20 118.7(3) . . ?
C34 C29 C30 118.4(3) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(4) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.2(4) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 121.0(4) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 H33 120.8 . . ?
C32 C33 C34 118.4(4) . . ?
C34 C33 H33 120.8 . . ?
O3 C34 C29 121.4(3) . . ?
O3 C34 C33 116.6(3) . . ?
C33 C34 C29 122.0(4) . . ?
O3C Cl1C O2C 110.3(2) . . ?
O3C Cl1C O4C 109.0(3) . . ?
O3C Cl1C O5C 109.0(2) . . ?
O4C Cl1C O2C 108.6(2) . . ?
O5C Cl1C O2C 109.8(2) . . ?
O5C Cl1C O4C 110.0(2) . . ?
H1WA O1W H1WB 104.5 . . ?

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 C20 C21 3.4(4) . . . . ?
Ni1 O1 C20 C29 -175.7(3) . . . . ?
Ni1 O2 C21 C20 -0.6(4) . . . . ?
Ni1 O2 C21 C22 177.3(3) . . . . ?
Ni1 N1 C1 C2 175.2(3) . . . . ?
Ni1 N1 C5 C4 -172.0(3) . . . . ?
Ni1 N1 C5 C6 10.5(4) . . . . ?
Ni1 N2 C6 C5 22.9(4) . . . . ?
Ni1 N2 C7 C8 -39.5(3) . . . . ?
Ni1 N2 C13 C14 -43.3(3) . . . . ?
Ni1 N3 C8 C7 9.8(4) . . . . ?
Ni1 N3 C8 C9 -167.4(3) . . . . ?
Ni1 N3 C12 C11 165.3(3) . . . . ?
Ni1 N4 C14 C13 -37.8(3) . . . . ?
Ni1 N4 C15 C16 -70.8(3) . . . . ?
Ni1 N4 C19 C18 67.2(4) . . . . ?
O1 C20 C21 O2 -2.1(5) . . . . ?
O1 C20 C21 C22 179.9(3) . . . . ?
O1 C20 C29 C30 6.2(6) . . . . ?
O1 C20 C29 C34 -176.6(3) . . . . ?
O2 C21 C22 O3 177.2(3) . . . . ?
O2 C21 C22 C23 -3.4(6) . . . . ?
O3 C22 C23 C24 -15.5(5) . . . . ?
O3 C22 C23 C28 161.7(3) . . . . ?
N1 C1 C2 C3 -2.8(6) . . . . ?
N1 C5 C6 N2 -23.0(5) . . . . ?
N2 C7 C8 N3 20.6(5) . . . . ?
N2 C7 C8 C9 -162.2(4) . . . . ?
N2 C13 C14 N4 57.7(4) . . . . ?
N3 C8 C9 C10 0.6(6) . . . . ?
N4 C15 C16 C17 -57.3(4) . . . . ?
C1 N1 C5 C4 5.4(6) . . . . ?
C1 N1 C5 C6 -172.0(3) . . . . ?
C1 C2 C3 C4 3.8(6) . . . . ?
C2 C3 C4 C5 -0.4(6) . . . . ?
C3 C4 C5 N1 -4.3(6) . . . . ?
C3 C4 C5 C6 173.0(4) . . . . ?
C4 C5 C6 N2 159.5(4) . . . . ?
C5 N1 C1 C2 -1.8(6) . . . . ?
C6 N2 C7 C8 -158.0(3) . . . . ?
C6 N2 C13 C14 75.7(4) . . . . ?
C7 N2 C6 C5 139.6(3) . . . . ?
C7 N2 C13 C14 -157.5(3) . . . . ?
C7 C8 C9 C10 -176.5(4) . . . . ?
C8 N3 C12 C11 1.1(6) . . . . ?
C8 C9 C10 C11 -1.2(7) . . . . ?
C9 C10 C11 C12 1.8(6) . . . . ?
C10 C11 C12 N3 -1.8(6) . . . . ?
C12 N3 C8 C7 176.7(3) . . . . ?
C12 N3 C8 C9 -0.5(6) . . . . ?
C13 N2 C6 C5 -94.7(4) . . . . ?
C13 N2 C7 C8 75.3(4) . . . . ?
C14 N4 C15 C16 176.3(3) . . . . ?
C14 N4 C19 C18 -178.0(3) . . . . ?
C15 N4 C14 C13 81.5(4) . . . . ?
C15 N4 C19 C18 -60.9(4) . . . . ?
C15 C16 C17 C18 51.4(5) . . . . ?
C16 C17 C18 C19 -51.4(4) . . . . ?
C17 C18 C19 N4 57.9(4) . . . . ?
C19 N4 C14 C13 -162.3(3) . . . . ?
C19 N4 C15 C16 60.2(4) . . . . ?
C20 C21 C22 O3 -4.9(5) . . . . ?
C20 C21 C22 C23 174.5(3) . . . . ?
C20 C29 C30 C31 178.2(3) . . . . ?
C20 C29 C34 O3 -1.9(5) . . . . ?
C20 C29 C34 C33 179.9(3) . . . . ?
C21 C20 C29 C30 -172.9(3) . . . . ?
C21 C20 C29 C34 4.3(5) . . . . ?
C21 C22 C23 C24 165.0(4) . . . . ?
C21 C22 C23 C28 -17.8(6) . . . . ?
C22 O3 C34 C29 -4.1(5) . . . . ?
C22 O3 C34 C33 174.3(3) . . . . ?
C22 C23 C24 C25 178.3(3) . . . . ?
C22 C23 C28 C27 -176.5(3) . . . . ?
C23 C24 C25 C26 -1.9(6) . . . . ?
C24 C23 C28 C27 0.8(5) . . . . ?
C24 C25 C26 C27 0.9(6) . . . . ?
C25 C26 C27 C28 0.9(6) . . . . ?
C26 C27 C28 C23 -1.8(6) . . . . ?
C28 C23 C24 C25 1.0(5) . . . . ?
C29 C20 C21 O2 177.0(3) . . . . ?
C29 C20 C21 C22 -1.0(5) . . . . ?
C29 C30 C31 C32 1.1(6) . . . . ?
C30 C29 C34 O3 175.4(3) . . . . ?
C30 C29 C34 C33 -2.9(5) . . . . ?
C30 C31 C32 C33 -1.7(6) . . . . ?
C31 C32 C33 C34 0.0(6) . . . . ?
C32 C33 C34 O3 -176.0(3) . . . . ?
C32 C33 C34 C29 2.3(6) . . . . ?
C34 O3 C22 C21 7.6(5) . . . . ?
C34 O3 C22 C23 -171.9(3) . . . . ?
C34 C29 C30 C31 1.1(5) . . . . ?

_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder'
_olex2_submission_original_sample_id KSB_240411_SDc_KSKR31
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.035
_oxdiff_exptl_absorpt_empirical_full_min 0.617
####################################################################### 
# 
# 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_kskr30a
_database_code_depnum_ccdc_archive 'CCDC 2525063'
loop_
_audit_author_name
_audit_author_address
'Nattamai Bhuvanesh'
;X ray Diffraction Lab, Department of Chemistry, Texas A  M University, College Station 
United States of America
;
_audit_update_record             
;
2026-01-22 deposited with the CCDC.	2026-04-28 downloaded from the CCDC.
;
_audit_creation_date             2024-09-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
loop_
_audit_author_email
sundaravel.k@gmail.com
nbhuv@mail.chem.tamu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H33 Br2 N4 Ni O3, Cl O4'
_chemical_formula_sum            'C34 H33 Br2 Cl N4 Ni O7'
_chemical_formula_weight         863.62
_chemical_melting_point          ?
_chemical_oxdiff_formula         C34H33Br2N4ClNiO7
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'
Br Br -0.6763 1.2805 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.63340(10)
_cell_length_b                   30.0080(2)
_cell_length_c                   12.03790(10)
_cell_angle_alpha                90
_cell_angle_beta                 105.9340(10)
_cell_angle_gamma                90
_cell_volume                     3346.20(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    44719
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.4560
_cell_measurement_theta_min      2.9010
_shelx_estimated_absorpt_T_max   0.853
_shelx_estimated_absorpt_T_min   0.481
_exptl_absorpt_coefficient_mu    4.841
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.529
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.98a (Rigaku Oxford Diffraction, 2023) 
Numerical absorption correction based on gaussian integration over 
a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 -1 0.0092
0 1 1 0.0251
1 0 -1 0.0725
-2 1 2 0.0579
0 -1 0 0.0592
0 1 0 0.0622
-1 2 0 0.0911
1 -2 0 0.1044

_exptl_crystal_size_max          0.177
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.034
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0001 -1.0009 -1.0003 0.1147 0.0076 0.0845
-0.0001 1.0009 1.0003 -0.1147 -0.0076 -0.0845
0.9999 -0.0018 -1.0008 -0.0031 0.1269 0.1309
-1.9997 1.0033 2.0014 0.0072 -0.2169 -0.2974
-0.0002 -0.9997 0.0002 -0.0009 -0.0369 0.0357
0.0002 0.9997 -0.0002 0.0009 0.0369 -0.0357
-0.9994 2.0000 -0.0001 0.1206 -0.0087 -0.1534
0.9994 -2.0000 0.0001 -0.1206 0.0087 0.1534

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0105
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            68828
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.498
_diffrn_reflns_theta_min         2.945
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00  25.00   0.50    0.30    --  -47.48  61.00 157.00  178
  2  ω   -120.00 -31.00   0.50    0.30    --  -47.48 -61.00  19.00  178
  3  ω    -64.00  25.00   0.50    0.30    --  -47.48  61.00 157.00  178
  4  ω   -120.00 -31.00   0.50    0.30    --  -47.48 -61.00  19.00  178
  5  ω    -75.00 -19.00   0.50    1.50    --  -91.75  61.00 157.00  112
  6  ω   -163.00 -75.00   0.50    1.50    --  -91.75 -61.00  19.00  176
  7  ω     42.00  75.00   0.50    1.50    --  113.25 -61.00  19.00   66
  8  ω     97.00 178.00   0.50    1.50    --  113.25  61.00 157.00  162
  9  ω    -12.00  28.00   0.50    0.30    --  -47.48  19.00 150.00   80
 10  ω    -62.00  25.00   0.50    0.30    --  -47.48  57.00  30.00  174
 11  ω     35.00 120.00   0.50    0.30    --   47.48  46.00 -15.21  170
 12  ω     34.00  93.00   0.50    0.30    --   47.48-125.00-120.00  118
 13  ω     31.00 120.00   0.50    0.30    --   47.48  61.00 157.00  178
 14  ω     35.00 119.00   0.50    0.30    --   47.48  45.00 -78.28  168
 15  ω    -24.00  64.00   0.50    0.30    --   47.48 -61.00  19.00  176
 16  ω   -163.00 -81.00   0.50    1.50    --  -91.75 -47.00-158.31  164
 17  ω    -49.00 -20.00   0.50    1.50    --  -91.75  45.00   0.00   58
 18  ω   -163.00 -79.00   0.50    1.50    --  -91.75 -46.00-104.06  168
 19  ω   -108.00 -83.00   0.50    1.50    --  -91.75 -47.00-136.86   50
 20  ω    -49.00 -22.00   0.50    1.50    --  -91.75  45.00 -30.00   54
 21  ω   -165.00-139.00   0.50    1.50    --  -91.75 -35.00 -85.44   52
 22  ω    -49.00 -20.00   0.50    1.50    --  -91.75  45.00 150.00   58
 23  ω   -118.00 -92.00   0.50    1.50    --  -91.75 -35.00 -85.44   52
 24  ω   -112.00 -87.00   0.50    1.50    --  -91.75 -48.00 -87.06   50
 25  ω   -114.00 -80.00   0.50    1.50    --  -91.75 -45.00-120.00   68
 26  ω    109.00 177.00   0.50    1.50    --  113.25  45.00-150.00  136
 27  ω    102.00 136.00   0.50    1.50    --  113.25  45.00  30.00   68
 28  ω    106.00 177.00   0.50    1.50    --  113.25  61.00  60.00  142
 29  ω     42.00  70.00   0.50    1.50    --  113.25 -61.00 150.00   56
 30  ω     51.00 104.00   0.50    1.50    --  113.25 -95.00 -90.00  106
 31  ω    149.00 176.00   0.50    1.50    --  113.25  15.00  60.00   54
 32  ω    131.00 156.00   0.50    1.50    --  113.25 125.00-120.00   50
 33  ω     43.00  72.00   0.50    1.50    --  113.25 -61.00-180.00   58
 34  ω     42.00 103.00   0.50    1.50    --  113.25 -95.00 120.00  122
 35  ω     42.00  74.00   0.50    1.50    --  113.25 -61.00 -30.00   64
 36  ω    143.00 178.00   0.50    1.50    --  113.25  45.00  30.00   70
 37  ω    102.00 132.00   0.50    1.50    --  113.25  45.00 -90.00   60
 38  ω    135.00 178.00   0.50    1.50    --  113.25  77.00-150.00   86
 39  ω    146.00 174.00   0.50    1.50    --  113.25  30.00 -30.00   56
 40  ω    105.00 131.00   0.50    1.50    --  113.25  30.00 -30.00   52
 41  ω    111.00 152.00   0.50    1.50    --  113.25  30.00 -60.00   82
 42  ω    151.00 177.00   0.50    1.50    --  113.25  45.00-120.00   52
 43  ω    106.00 151.00   0.50    1.50    --  113.25  61.00-120.00   90
 44  ω    105.00 145.00   0.50    1.50    --  113.25  45.00-120.00   80
 45  ω     42.00  75.00   0.50    1.50    --  113.25 -61.00 -90.00   66
 46  ω    111.00 136.00   0.50    1.50    --  113.25 -77.00 -60.00   50
 47  ω     47.00  73.00   0.50    1.50    --  113.25 -61.00   0.00   52
 48  ω    101.00 143.00   0.50    1.50    --  113.25  45.00 -30.00   84
 49  ω    140.00 165.00   0.50    1.50    --  113.25  77.00  90.00   50
 50  ω    106.00 132.00   0.50    1.50    --  113.25  61.00 -90.00   52
 51  ω    148.00 174.00   0.50    1.50    --  113.25  61.00 -90.00   52
 52  ω     66.00  97.00   0.50    1.50    --  113.25 -77.00 -60.00   62
 53  ω    117.00 150.00   0.50    1.50    --  113.25  77.00-180.00   66
 54  ω    106.00 176.00   0.50    1.50    --  113.25  61.00 -60.00  140
 55  ω    129.00 175.00   0.50    1.50    --  113.25  45.00  90.00   92
 56  ω     78.00 109.00   0.50    1.50    --  113.25-125.00 150.00   62
 57  ω    108.00 134.00   0.50    1.50    --  113.25  45.00 -60.00   52
 58  ω     58.00 104.00   0.50    1.50    --  113.25 -95.00  90.00   92
 59  ω     43.00  69.00   0.50    1.50    --  113.25 -77.00 120.00   52
 60  ω    106.00 132.00   0.50    1.50    --  113.25 -77.00 120.00   52
 61  ω     42.00  73.00   0.50    1.50    --  113.25 -61.00  60.00   62
 62  ω    101.00 177.00   0.50    1.50    --  113.25  45.00 150.00  152
 63  ω     46.00  74.00   0.50    1.50    --  113.25 -61.00 -60.00   56
 64  ω     44.00  71.00   0.50    1.50    --  113.25-125.00 150.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1188513000
_diffrn_orient_matrix_UB_12      0.0009060000
_diffrn_orient_matrix_UB_13      -0.1156160000
_diffrn_orient_matrix_UB_21      0.0824733000
_diffrn_orient_matrix_UB_22      0.0368542000
_diffrn_orient_matrix_UB_23      -0.0444585000
_diffrn_orient_matrix_UB_31      0.0820144000
_diffrn_orient_matrix_UB_32      -0.0357145000
_diffrn_orient_matrix_UB_33      -0.0487654000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           '1 mA'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage           '50 kV'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6605
_reflns_number_total             6828
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.128a 64-bit (release 20-06-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.273
_refine_diff_density_min         -1.168
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     824
_refine_ls_number_reflns         6828
_refine_ls_number_restraints     2434
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0653
_refine_ls_restrained_S_all      1.004
_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)+(0.0613P)²+11.2321P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1585
_refine_ls_wR_factor_ref         0.1592
_refine_special_details          
;
Abnormal thermal ellipsoids and residual electron 
density peaks near all the atoms except for the 
[Cl1,O4-O7] group and Ni1, suggested significant 
disorder, which was modeled successfully between 
two positions with an occupancy ratio of 0.62. 
Appropriate restraints and constraints were added 
to keep the bond distances, angles, and thermal 
ellipsoids meaningful. 

Further elongation of the ellipsoids of the 
disordered groups, e.g., bromine atoms, suggested 
additional disorder. No efforts were made to model 
the latter. 

Several crystals were tried and all of them displayed 
the same disorder. The best results among them is 
presented here. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C25-C24 \\sim C26-C25 \\sim C24-C23 \\sim C23-C22 \\sim C27-C22 \\sim C27-C26
 with sigma of 0.01
 Ni1-N2A \\sim Ni1-N2
 with sigma of 0.01
 Ni1-N3A \\sim Ni1-N3
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Ni1 \\sim Br1 \\sim Br2 \\sim N1 \\sim N2 \\sim N3 \\sim C1 \\sim C2 \\sim C3
\\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim
C12 \\sim N4 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim
C19 \\sim O1 \\sim O2 \\sim O3 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim
C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim
C32 \\sim C33 \\sim C34 \\sim Br1A \\sim Br2A \\sim N1A \\sim N2A \\sim N3A
\\sim C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C7A \\sim C8A
\\sim C9A \\sim C10A \\sim C11A \\sim C12A \\sim N4A \\sim C13A \\sim C14A
\\sim C15A \\sim C16A \\sim C17A \\sim C18A \\sim C19A \\sim O1A \\sim O2A
\\sim O3A \\sim C20A \\sim C21A \\sim C22A \\sim C23A \\sim C24A \\sim C25A
\\sim C26A \\sim C27A \\sim C28A \\sim C29A \\sim C30A \\sim C31A \\sim C32A
\\sim C33A \\sim C34A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(C17A) = Uanis(C17)
4. Rigid body (RIGU) restrains
 Ni1, Br1, Br2, N1, N2, N3, C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12,
 N4, C13, C14, C15, C16, C17, C18, C19, O1, O2, O3, C20, C21, C22, C23, C24,
 C25, C26, C27, C28, C29, C30, C31, C32, C33, C34, Br1A, Br2A, N1A, N2A, N3A,
 C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C9A, C10A, C11A, C12A, N4A, C13A, C14A,
  C15A, C16A, C17A, C18A, C19A, O1A, O2A, O3A, C20A, C21A, C22A, C23A, C24A,
 C25A, C26A, C27A, C28A, C29A, C30A, C31A, C32A, C33A, C34A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Same fragment restrains
{O1, O2, O3, C20, C21, C22, C23, C24, C25, C26, C27, C28, C29, C30, C31, C32,
C33, C34} sigma for 1-2: 0.01, 1-3: 0.04
as in
{O1A, O2A, O3A, C20A, C21A, C22A, C23A, C24A, C25A, C26A, C27A, C28A, C29A,
C30A, C31A, C32A, C33A, C34A}
{N4, C13, C14, C15, C16, C17, C18, C19} sigma for 1-2: 0.01, 1-3: 0.04
as in
{N4A, C13A, C14A, C15A, C16A, C17A, C18A, C19A}
{Br1, Br2, N1, N2, N3, C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12} sigma
for 1-2: 0.01, 1-3: 0.04
as in
{Br1A, Br2A, N1A, N2A, N3A, C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C9A, C10A,
C11A, C12A}
6. Others
 Sof(Br1A)=Sof(Br2A)=Sof(N1A)=Sof(N2A)=Sof(N3A)=Sof(C1A)=Sof(C2A)=Sof(H2A)=
 Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=
 Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(C8A)=Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(H10A)=
 Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(N4A)=Sof(C13A)=Sof(H13C)=Sof(H13D)=Sof(C14A)=
 Sof(H14C)=Sof(H14D)=Sof(C15A)=Sof(H15C)=Sof(H15D)=Sof(C16A)=Sof(H16C)=
 Sof(H16D)=Sof(C17A)=Sof(H17C)=Sof(H17D)=Sof(C18A)=Sof(H18C)=Sof(H18D)=
 Sof(C19A)=Sof(H19C)=Sof(H19D)=Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(C20A)=Sof(C21A)=
 Sof(C22A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24A)=Sof(C25A)=Sof(H25A)=
 Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(C28A)=Sof(C29A)=Sof(C30A)=Sof(H30A)=
 Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=Sof(C34A)=
 Sof(H34A)=1-FVAR(1)
 Sof(Br1)=Sof(Br2)=Sof(N1)=Sof(N2)=Sof(N3)=Sof(C1)=Sof(C2)=Sof(H2)=Sof(C3)=
 Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(C7)=Sof(H7A)=
 Sof(H7B)=Sof(C8)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=
 Sof(N4)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C15)=
 Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(C17)=Sof(H17A)=Sof(H17B)=
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(O1)=Sof(O2)=
 Sof(O3)=Sof(C20)=Sof(C21)=Sof(C22)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=
 Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(C28)=Sof(C29)=Sof(C30)=
 Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=Sof(C34)=
 Sof(H34)=FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B),
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C6A(H6AA,H6AB),
  C7A(H7AA,H7AB), C13A(H13C,H13D), C14A(H14C,H14D), C15A(H15C,H15D), C16A(H16C,
 H16D), C17A(H17C,H17D), C18A(H18C,H18D), C19A(H19C,H19D)
7.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C23(H23), C24(H24),
 C25(H25), C26(H26), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C2A(H2A),
  C3A(H3A), C4A(H4A), C9A(H9A), C10A(H10A), C11A(H11A), C23A(H23A), C24A(H24A),
 C25A(H25A), C26A(H26A), C30A(H30A), C31A(H31A), C32A(H32A), C33A(H33A),
 C34A(H34A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.35812(6) 0.64944(2) 0.33762(6) 0.03920(19) Uani 1 1 d D U . . .
Br1 Br 0.27968(18) 0.52929(5) 0.27152(17) 0.0655(4) Uani 0.610(3) 1 d D U P A 1
Br2 Br 0.2034(3) 0.62701(7) 0.03950(15) 0.0964(6) Uani 0.610(3) 1 d D U P A 1
N1 N 0.3132(11) 0.5902(2) 0.4465(7) 0.0402(18) Uani 0.610(3) 1 d D U P A 1
N2 N 0.2739(11) 0.6761(3) 0.4641(6) 0.0394(15) Uani 0.610(3) 1 d D U P A 1
N3 N 0.1363(6) 0.6508(4) 0.2415(6) 0.0330(19) Uani 0.610(3) 1 d D U P A 1
C1 C 0.3168(9) 0.5469(2) 0.4278(8) 0.0441(16) Uani 0.610(3) 1 d D U P A 1
C2 C 0.3427(9) 0.5143(3) 0.5123(9) 0.0458(18) Uani 0.610(3) 1 d D U P A 1
H2 H 0.340364 0.483513 0.493598 0.055 Uiso 0.610(3) 1 calc R U P A 1
C3 C 0.3721(9) 0.5289(3) 0.6253(9) 0.0486(17) Uani 0.610(3) 1 d D U P A 1
H3 H 0.394435 0.507953 0.686782 0.058 Uiso 0.610(3) 1 calc R U P A 1
C4 C 0.3691(10) 0.5739(3) 0.6490(8) 0.0487(18) Uani 0.610(3) 1 d D U P A 1
H4 H 0.388219 0.584189 0.726306 0.058 Uiso 0.610(3) 1 calc R U P A 1
C5 C 0.3375(12) 0.6037(3) 0.5568(7) 0.0436(18) Uani 0.610(3) 1 d D U P A 1
C6 C 0.3291(10) 0.6529(3) 0.5770(7) 0.0455(19) Uani 0.610(3) 1 d D U P A 1
H6A H 0.263669 0.658568 0.626143 0.055 Uiso 0.610(3) 1 calc R U P A 1
H6B H 0.425960 0.664421 0.617626 0.055 Uiso 0.610(3) 1 calc R U P A 1
C7 C 0.1141(11) 0.6731(4) 0.4294(8) 0.0375(19) Uani 0.610(3) 1 d D U P A 1
H7A H 0.074514 0.700545 0.454412 0.045 Uiso 0.610(3) 1 calc R U P A 1
H7B H 0.085048 0.647681 0.470533 0.045 Uiso 0.610(3) 1 calc R U P A 1
C8 C 0.0482(11) 0.6671(10) 0.3019(8) 0.0338(15) Uani 0.610(3) 1 d D U P A 1
C9 C -0.0964(10) 0.6750(5) 0.2488(8) 0.0404(19) Uani 0.610(3) 1 d D U P A 1
H9 H -0.156978 0.685412 0.293628 0.048 Uiso 0.610(3) 1 calc R U P A 1
C10 C -0.1535(10) 0.6681(4) 0.1329(8) 0.048(2) Uani 0.610(3) 1 d D U P A 1
H10 H -0.252873 0.673647 0.097245 0.057 Uiso 0.610(3) 1 calc R U P A 1
C11 C -0.0658(10) 0.6533(4) 0.0698(8) 0.049(2) Uani 0.610(3) 1 d D U P A 1
H11 H -0.101634 0.648613 -0.011094 0.058 Uiso 0.610(3) 1 calc R U P A 1
C12 C 0.0796(9) 0.6452(4) 0.1277(6) 0.045(2) Uani 0.610(3) 1 d D U P A 1
N4 N 0.4073(7) 0.7159(3) 0.3064(5) 0.0349(14) Uani 0.610(3) 1 d D U P A 1
C13 C 0.3057(9) 0.7244(4) 0.4745(7) 0.0381(18) Uani 0.610(3) 1 d D U P A 1
H13A H 0.329677 0.733550 0.556637 0.046 Uiso 0.610(3) 1 calc R U P A 1
H13B H 0.220429 0.741593 0.430996 0.046 Uiso 0.610(3) 1 calc R U P A 1
C14 C 0.4359(8) 0.7336(3) 0.4248(6) 0.0502(15) Uani 0.610(3) 1 d D U P A 1
H14A H 0.453280 0.766087 0.424208 0.060 Uiso 0.610(3) 1 calc R U P A 1
H14B H 0.523667 0.719382 0.474846 0.060 Uiso 0.610(3) 1 calc R U P A 1
C15 C 0.2941(8) 0.7401(2) 0.2197(7) 0.0493(15) Uani 0.610(3) 1 d D U P A 1
H15A H 0.205792 0.741628 0.246398 0.059 Uiso 0.610(3) 1 calc R U P A 1
H15B H 0.270354 0.723302 0.146065 0.059 Uiso 0.610(3) 1 calc R U P A 1
C16 C 0.3401(9) 0.7874(3) 0.1981(8) 0.0610(17) Uani 0.610(3) 1 d D U P A 1
H16A H 0.334074 0.807074 0.262610 0.073 Uiso 0.610(3) 1 calc R U P A 1
H16B H 0.274594 0.799267 0.125909 0.073 Uiso 0.610(3) 1 calc R U P A 1
C17 C 0.5015(10) 0.7866(3) 0.1879(8) 0.0658(15) Uani 0.610(3) 1 d D U P A 1
H17A H 0.512193 0.764239 0.130366 0.079 Uiso 0.610(3) 1 calc R U P A 1
H17B H 0.529422 0.816214 0.164734 0.079 Uiso 0.610(3) 1 calc R U P A 1
C18 C 0.5915(9) 0.7745(3) 0.3055(9) 0.0633(17) Uani 0.610(3) 1 d D U P A 1
H18A H 0.555339 0.786820 0.368568 0.076 Uiso 0.610(3) 1 calc R U P A 1
H18B H 0.695511 0.781046 0.318553 0.076 Uiso 0.610(3) 1 calc R U P A 1
C19 C 0.5469(8) 0.7184(2) 0.2748(9) 0.0570(15) Uani 0.610(3) 1 d D U P A 1
H19A H 0.533856 0.711426 0.192153 0.068 Uiso 0.610(3) 1 calc R U P A 1
H19B H 0.620519 0.698174 0.322980 0.068 Uiso 0.610(3) 1 calc R U P A 1
O1 O 0.5637(4) 0.63629(14) 0.4273(4) 0.0289(8) Uani 0.610(3) 1 d D U P A 1
O2 O 0.4409(4) 0.62238(15) 0.2049(4) 0.0356(10) Uani 0.610(3) 1 d D U P A 1
O3 O 0.8376(6) 0.5703(2) 0.3471(4) 0.0368(11) Uani 0.610(3) 1 d D U P A 1
C20 C 0.6363(7) 0.6129(3) 0.3716(7) 0.0310(14) Uani 0.610(3) 1 d D U P A 1
C21 C 0.5677(6) 0.60725(19) 0.2482(5) 0.0315(11) Uani 0.610(3) 1 d D U P A 1
C22 C 0.6448(7) 0.5843(2) 0.1787(5) 0.0370(12) Uani 0.610(3) 1 d D U P A 1
C23 C 0.5909(9) 0.5800(3) 0.0587(6) 0.0480(17) Uani 0.610(3) 1 d D U P A 1
H23 H 0.498652 0.591925 0.020686 0.058 Uiso 0.610(3) 1 calc R U P A 1
C24 C 0.6710(9) 0.5587(3) -0.0048(7) 0.0548(17) Uani 0.610(3) 1 d D U P A 1
H24 H 0.632474 0.556036 -0.086095 0.066 Uiso 0.610(3) 1 calc R U P A 1
C25 C 0.8054(10) 0.5412(4) 0.0473(8) 0.0580(19) Uani 0.610(3) 1 d D U P A 1
H25 H 0.858980 0.526113 0.003258 0.070 Uiso 0.610(3) 1 calc R U P A 1
C26 C 0.8603(14) 0.5462(5) 0.1658(8) 0.0518(19) Uani 0.610(3) 1 d D U P A 1
H26 H 0.953904 0.534972 0.202652 0.062 Uiso 0.610(3) 1 calc R U P A 1
C27 C 0.7814(7) 0.5672(2) 0.2321(6) 0.0385(13) Uani 0.610(3) 1 d D U P A 1
C28 C 0.7672(6) 0.59215(19) 0.4189(5) 0.0335(11) Uani 0.610(3) 1 d D U P A 1
C29 C 0.8420(8) 0.5879(3) 0.5412(6) 0.0363(14) Uani 0.610(3) 1 d D U P A 1
C30 C 0.9742(12) 0.5615(5) 0.5707(9) 0.0440(19) Uani 0.610(3) 1 d D U P A 1
H30 H 1.013942 0.549128 0.513543 0.053 Uiso 0.610(3) 1 calc R U P A 1
C31 C 1.0372(9) 0.5556(3) 0.6866(8) 0.0462(17) Uani 0.610(3) 1 d D U P A 1
H31 H 1.126185 0.539925 0.709266 0.055 Uiso 0.610(3) 1 calc R U P A 1
C32 C 0.9786(8) 0.5713(2) 0.7740(7) 0.0472(15) Uani 0.610(3) 1 d D U P A 1
H32 H 1.026163 0.565945 0.853055 0.057 Uiso 0.610(3) 1 calc R U P A 1
C33 C 0.8488(9) 0.5950(3) 0.7418(7) 0.0476(16) Uani 0.610(3) 1 d D U P A 1
H33 H 0.805298 0.605507 0.798655 0.057 Uiso 0.610(3) 1 calc R U P A 1
C34 C 0.7849(9) 0.6027(3) 0.6262(8) 0.0432(16) Uani 0.610(3) 1 d D U P A 1
H34 H 0.697339 0.619155 0.604912 0.052 Uiso 0.610(3) 1 calc R U P A 1
Br1A Br 0.2654(3) 0.53401(9) 0.2168(3) 0.0672(6) Uani 0.390(3) 1 d D U P A 2
Br2A Br 0.16419(16) 0.64298(8) 0.01373(16) 0.0508(5) Uani 0.390(3) 1 d D U P A
2
N1A N 0.3191(18) 0.5885(4) 0.4100(10) 0.037(2) Uani 0.390(3) 1 d D U P A 2
N2A N 0.2854(17) 0.6747(5) 0.4703(9) 0.039(2) Uani 0.390(3) 1 d D U P A 2
N3A N 0.1379(9) 0.6578(8) 0.2366(10) 0.034(2) Uani 0.390(3) 1 d D U P A 2
C1A C 0.3032(15) 0.5463(3) 0.3773(10) 0.040(2) Uani 0.390(3) 1 d D U P A 2
C2A C 0.3175(14) 0.5104(4) 0.4518(13) 0.045(2) Uani 0.390(3) 1 d D U P A 2
H2A H 0.305388 0.480666 0.423567 0.054 Uiso 0.390(3) 1 calc R U P A 2
C3A C 0.3499(15) 0.5193(4) 0.5685(13) 0.043(2) Uani 0.390(3) 1 d D U P A 2
H3A H 0.364873 0.495655 0.622902 0.051 Uiso 0.390(3) 1 calc R U P A 2
C4A C 0.3605(16) 0.5630(4) 0.6054(11) 0.043(2) Uani 0.390(3) 1 d D U P A 2
H4A H 0.377109 0.569836 0.684980 0.052 Uiso 0.390(3) 1 calc R U P A 2
C5A C 0.3464(18) 0.5969(4) 0.5238(11) 0.038(2) Uani 0.390(3) 1 d D U P A 2
C6A C 0.3667(12) 0.6446(4) 0.5633(11) 0.033(2) Uani 0.390(3) 1 d D U P A 2
H6AA H 0.332100 0.648576 0.632879 0.039 Uiso 0.390(3) 1 calc R U P A 2
H6AB H 0.470564 0.652319 0.583934 0.039 Uiso 0.390(3) 1 calc R U P A 2
C7A C 0.1291(18) 0.6653(7) 0.4411(12) 0.037(2) Uani 0.390(3) 1 d D U P A 2
H7AA H 0.081772 0.687735 0.478742 0.044 Uiso 0.390(3) 1 calc R U P A 2
H7AB H 0.113892 0.635625 0.471708 0.044 Uiso 0.390(3) 1 calc R U P A 2
C8A C 0.0601(17) 0.6662(16) 0.3128(13) 0.034(2) Uani 0.390(3) 1 d D U P A 2
C9A C -0.0858(15) 0.6768(7) 0.2834(12) 0.036(2) Uani 0.390(3) 1 d D U P A 2
H9A H -0.131524 0.686253 0.339914 0.043 Uiso 0.390(3) 1 calc R U P A 2
C10A C -0.1606(15) 0.6730(6) 0.1701(12) 0.041(2) Uani 0.390(3) 1 d D U P A 2
H10A H -0.261094 0.679259 0.146472 0.049 Uiso 0.390(3) 1 calc R U P A 2
C11A C -0.0915(13) 0.6604(6) 0.0909(12) 0.040(2) Uani 0.390(3) 1 d D U P A 2
H11A H -0.145030 0.655583 0.012886 0.048 Uiso 0.390(3) 1 calc R U P A 2
C12A C 0.0601(12) 0.6544(7) 0.1241(9) 0.040(2) Uani 0.390(3) 1 d D U P A 2
N4A N 0.4009(11) 0.7191(5) 0.3028(8) 0.036(2) Uani 0.390(3) 1 d D U P A 2
C13A C 0.3452(17) 0.7213(6) 0.4884(11) 0.039(2) Uani 0.390(3) 1 d D U P A 2
H13C H 0.450244 0.720414 0.526578 0.047 Uiso 0.390(3) 1 calc R U P A 2
H13D H 0.297667 0.738314 0.538112 0.047 Uiso 0.390(3) 1 calc R U P A 2
C14A C 0.3162(9) 0.7440(3) 0.3678(7) 0.0260(14) Uani 0.390(3) 1 d D U P A 2
H14C H 0.212058 0.742747 0.326714 0.031 Uiso 0.390(3) 1 calc R U P A 2
H14D H 0.346706 0.775568 0.376503 0.031 Uiso 0.390(3) 1 calc R U P A 2
C15A C 0.3558(10) 0.7286(3) 0.1776(8) 0.0350(15) Uani 0.390(3) 1 d D U P A 2
H15C H 0.251185 0.722430 0.147909 0.042 Uiso 0.390(3) 1 calc R U P A 2
H15D H 0.406918 0.707710 0.138642 0.042 Uiso 0.390(3) 1 calc R U P A 2
C16A C 0.3843(12) 0.7760(3) 0.1443(10) 0.0472(18) Uani 0.390(3) 1 d D U P A 2
H16C H 0.323836 0.795931 0.177212 0.057 Uiso 0.390(3) 1 calc R U P A 2
H16D H 0.346892 0.778125 0.059250 0.057 Uiso 0.390(3) 1 calc R U P A 2
C17A C 0.5372(14) 0.7957(5) 0.1771(14) 0.0658(15) Uani 0.390(3) 1 d D U P A 2
H17C H 0.576609 0.798763 0.109728 0.079 Uiso 0.390(3) 1 calc R U P A 2
H17D H 0.542470 0.824702 0.217440 0.079 Uiso 0.390(3) 1 calc R U P A 2
C18A C 0.6024(13) 0.7620(4) 0.2501(11) 0.0535(19) Uani 0.390(3) 1 d D U P A 2
H18C H 0.695014 0.775425 0.294006 0.064 Uiso 0.390(3) 1 calc R U P A 2
H18D H 0.628399 0.740234 0.197307 0.064 Uiso 0.390(3) 1 calc R U P A 2
C19A C 0.5575(10) 0.7287(3) 0.3505(9) 0.0402(17) Uani 0.390(3) 1 d D U P A 2
H19C H 0.614211 0.700720 0.361657 0.048 Uiso 0.390(3) 1 calc R U P A 2
H19D H 0.576004 0.744241 0.425703 0.048 Uiso 0.390(3) 1 calc R U P A 2
O1A O 0.4890(8) 0.6203(3) 0.2712(7) 0.0432(15) Uani 0.390(3) 1 d D U P A 2
O2A O 0.5496(7) 0.6453(3) 0.4914(7) 0.0427(16) Uani 0.390(3) 1 d D U P A 2
O3A O 0.8458(10) 0.5715(4) 0.3947(7) 0.0422(18) Uani 0.390(3) 1 d D U P A 2
C20A C 0.6120(11) 0.6083(5) 0.3436(11) 0.036(2) Uani 0.390(3) 1 d D U P A 2
C21A C 0.6406(10) 0.6206(3) 0.4641(8) 0.0391(17) Uani 0.390(3) 1 d D U P A 2
C22A C 0.7658(10) 0.6040(4) 0.5497(8) 0.0431(18) Uani 0.390(3) 1 d D U P A 2
C23A C 0.7916(15) 0.6095(5) 0.6677(9) 0.047(2) Uani 0.390(3) 1 d D U P A 2
H23A H 0.723215 0.625341 0.696278 0.056 Uiso 0.390(3) 1 calc R U P A 2
C24A C 0.9147(12) 0.5927(5) 0.7455(11) 0.051(2) Uani 0.390(3) 1 d D U P A 2
H24A H 0.927210 0.597046 0.825824 0.061 Uiso 0.390(3) 1 calc R U P A 2
C25A C 1.0202(14) 0.5698(5) 0.7095(12) 0.051(2) Uani 0.390(3) 1 d D U P A 2
H25A H 1.104278 0.557534 0.761280 0.061 Uiso 0.390(3) 1 calc R U P A 2
C26A C 0.9898(19) 0.5667(8) 0.5902(12) 0.044(3) Uani 0.390(3) 1 d D U P A 2
H26A H 1.063063 0.554086 0.560932 0.053 Uiso 0.390(3) 1 calc R U P A 2
C27A C 0.8645(12) 0.5799(4) 0.5090(9) 0.0406(19) Uani 0.390(3) 1 d D U P A 2
C28A C 0.7169(10) 0.5831(3) 0.3148(8) 0.0420(16) Uani 0.390(3) 1 d D U P A 2
C29A C 0.7173(15) 0.5686(5) 0.2007(9) 0.0479(19) Uani 0.390(3) 1 d D U P A 2
C30A C 0.851(2) 0.5476(9) 0.1914(15) 0.055(2) Uani 0.390(3) 1 d D U P A 2
H30A H 0.931408 0.541762 0.255657 0.066 Uiso 0.390(3) 1 calc R U P A 2
C31A C 0.8462(18) 0.5375(7) 0.0806(13) 0.064(3) Uani 0.390(3) 1 d D U P A 2
H31A H 0.930392 0.524482 0.067979 0.076 Uiso 0.390(3) 1 calc R U P A 2
C32A C 0.7301(17) 0.5444(6) -0.0163(13) 0.071(3) Uani 0.390(3) 1 d D U P A 2
H32A H 0.735495 0.535652 -0.090868 0.085 Uiso 0.390(3) 1 calc R U P A 2
C33A C 0.6069(16) 0.5642(6) -0.0014(13) 0.066(3) Uani 0.390(3) 1 d D U P A 2
H33A H 0.525807 0.569380 -0.065720 0.079 Uiso 0.390(3) 1 calc R U P A 2
C34A C 0.6035(16) 0.5761(6) 0.1073(12) 0.055(2) Uani 0.390(3) 1 d D U P A 2
H34A H 0.519281 0.589946 0.117754 0.066 Uiso 0.390(3) 1 calc R U P A 2
Cl1 Cl 0.00011(9) 0.81595(3) 0.36639(8) 0.0399(2) Uani 1 1 d . . . . .
O4 O 0.0307(4) 0.79803(14) 0.4809(3) 0.0656(10) Uani 1 1 d . . . . .
O5 O -0.1162(3) 0.84744(11) 0.3495(3) 0.0508(8) Uani 1 1 d . . . . .
O6 O 0.1260(3) 0.83798(11) 0.3521(3) 0.0528(8) Uani 1 1 d . . . . .
O7 O -0.0394(3) 0.78054(11) 0.2829(3) 0.0568(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 2.318(8) . ?
Ni1 N2 2.071(6) . ?
Ni1 N3 2.133(5) . ?
Ni1 N4 2.107(9) . ?
Ni1 O1 2.017(4) . ?
Ni1 O2 2.133(4) . ?
Ni1 N1A 2.102(12) . ?
Ni1 N2A 2.057(7) . ?
Ni1 N3A 2.151(7) . ?
Ni1 N4A 2.195(14) . ?
Ni1 O1A 1.884(8) . ?
Ni1 O2A 2.229(7) . ?
Br1 C1 1.892(9) . ?
Br2 C12 1.882(7) . ?
N1 C1 1.322(8) . ?
N1 C5 1.346(9) . ?
N2 C6 1.490(7) . ?
N2 C7 1.483(7) . ?
N2 C13 1.480(15) . ?
N3 C8 1.350(8) . ?
N3 C12 1.339(7) . ?
C1 C2 1.383(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(8) . ?
C5 C6 1.502(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.502(8) . ?
C8 C9 1.385(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.367(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.358(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.404(9) . ?
N4 C14 1.475(8) . ?
N4 C15 1.477(8) . ?
N4 C19 1.496(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.555(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.530(9) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.593(11) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.488(11) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.753(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
O1 C20 1.299(8) . ?
O2 C21 1.273(7) . ?
O3 C27 1.343(8) . ?
O3 C28 1.400(7) . ?
C20 C21 1.460(9) . ?
C20 C28 1.382(7) . ?
C21 C22 1.438(8) . ?
C22 C23 1.400(6) . ?
C22 C27 1.394(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.379(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.396(7) . ?
C28 C29 1.456(9) . ?
C29 C30 1.459(12) . ?
C29 C34 1.363(11) . ?
C30 H30 0.9500 . ?
C30 C31 1.371(12) . ?
C31 H31 0.9500 . ?
C31 C32 1.404(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.397(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.378(11) . ?
C34 H34 0.9500 . ?
Br1A C1A 1.901(11) . ?
Br2A C12A 1.903(9) . ?
N1A C1A 1.323(10) . ?
N1A C5A 1.347(11) . ?
N2A C6A 1.483(9) . ?
N2A C7A 1.477(9) . ?
N2A C13A 1.51(3) . ?
N3A C8A 1.358(9) . ?
N3A C12A 1.360(8) . ?
C1A C2A 1.385(12) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.379(13) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.377(13) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.394(10) . ?
C5A C6A 1.505(11) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.504(9) . ?
C8A C9A 1.389(9) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.360(12) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.359(12) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.415(11) . ?
N4A C14A 1.477(10) . ?
N4A C15A 1.477(9) . ?
N4A C19A 1.487(9) . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C13A C14A 1.557(10) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C15A C16A 1.523(10) . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C16A C17A 1.536(12) . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C17A C18A 1.375(12) . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C18A C19A 1.712(10) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
O1A C20A 1.313(10) . ?
O2A C21A 1.258(9) . ?
O3A C27A 1.362(10) . ?
O3A C28A 1.390(9) . ?
C20A C21A 1.448(11) . ?
C20A C28A 1.380(9) . ?
C21A C22A 1.444(10) . ?
C22A C23A 1.383(7) . ?
C22A C27A 1.386(7) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.388(8) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.391(8) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.388(8) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.386(8) . ?
C28A C29A 1.442(11) . ?
C29A C30A 1.463(15) . ?
C29A C34A 1.357(13) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.357(14) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.392(13) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.383(12) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.365(13) . ?
C34A H34A 0.9500 . ?
Cl1 O4 1.433(3) . ?
Cl1 O5 1.437(3) . ?
Cl1 O6 1.433(3) . ?
Cl1 O7 1.440(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ni1 N1 73.1(3) . . ?
N2 Ni1 N3 81.6(4) . . ?
N2 Ni1 N4 85.3(4) . . ?
N2 Ni1 O2 178.8(3) . . ?
N3 Ni1 N1 90.4(4) . . ?
N3 Ni1 O2 97.3(3) . . ?
N4 Ni1 N1 155.8(3) . . ?
N4 Ni1 N3 97.2(4) . . ?
N4 Ni1 O2 94.5(2) . . ?
O1 Ni1 N1 81.7(3) . . ?
O1 Ni1 N2 102.0(3) . . ?
O1 Ni1 N3 169.8(4) . . ?
O1 Ni1 N4 92.6(2) . . ?
O1 Ni1 O2 79.17(18) . . ?
O2 Ni1 N1 107.3(2) . . ?
N1A Ni1 N3A 94.3(7) . . ?
N1A Ni1 N4A 166.4(4) . . ?
N1A Ni1 O2A 79.0(5) . . ?
N2A Ni1 N1A 82.0(5) . . ?
N2A Ni1 N3A 84.4(5) . . ?
N2A Ni1 N4A 85.3(5) . . ?
N2A Ni1 O2A 75.9(5) . . ?
N3A Ni1 N4A 89.4(7) . . ?
N3A Ni1 O2A 159.9(4) . . ?
N4A Ni1 O2A 93.2(3) . . ?
O1A Ni1 N1A 89.3(5) . . ?
O1A Ni1 N2A 155.6(5) . . ?
O1A Ni1 N3A 119.1(4) . . ?
O1A Ni1 N4A 100.3(4) . . ?
O1A Ni1 O2A 80.1(3) . . ?
C1 N1 Ni1 129.8(7) . . ?
C1 N1 C5 117.2(7) . . ?
C5 N1 Ni1 108.6(5) . . ?
C6 N2 Ni1 112.1(6) . . ?
C7 N2 Ni1 110.8(6) . . ?
C7 N2 C6 108.1(7) . . ?
C13 N2 Ni1 109.1(6) . . ?
C13 N2 C6 111.5(7) . . ?
C13 N2 C7 105.0(7) . . ?
C8 N3 Ni1 113.5(6) . . ?
C12 N3 Ni1 128.2(6) . . ?
C12 N3 C8 117.2(6) . . ?
N1 C1 Br1 115.9(6) . . ?
N1 C1 C2 125.4(9) . . ?
C2 C1 Br1 118.7(6) . . ?
C1 C2 H2 121.8 . . ?
C3 C2 C1 116.5(7) . . ?
C3 C2 H2 121.8 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(7) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.4(9) . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C4 122.3(8) . . ?
N1 C5 C6 116.9(6) . . ?
C4 C5 C6 120.8(8) . . ?
N2 C6 C5 109.5(7) . . ?
N2 C6 H6A 109.8 . . ?
N2 C6 H6B 109.8 . . ?
C5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
N2 C7 H7A 108.7 . . ?
N2 C7 H7B 108.7 . . ?
N2 C7 C8 114.2(8) . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
N3 C8 C7 116.2(7) . . ?
N3 C8 C9 121.0(8) . . ?
C9 C8 C7 122.7(7) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.1(8) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.9(7) . . ?
C11 C10 H10 120.6 . . ?
C10 C11 H11 121.0 . . ?
C10 C11 C12 117.9(7) . . ?
C12 C11 H11 121.0 . . ?
N3 C12 Br2 118.1(6) . . ?
N3 C12 C11 123.8(7) . . ?
C11 C12 Br2 118.1(6) . . ?
C14 N4 Ni1 99.2(5) . . ?
C14 N4 C15 114.3(7) . . ?
C14 N4 C19 106.6(7) . . ?
C15 N4 Ni1 115.6(5) . . ?
C15 N4 C19 109.7(7) . . ?
C19 N4 Ni1 110.7(5) . . ?
N2 C13 H13A 110.1 . . ?
N2 C13 H13B 110.1 . . ?
N2 C13 C14 108.1(8) . . ?
H13A C13 H13B 108.4 . . ?
C14 C13 H13A 110.1 . . ?
C14 C13 H13B 110.1 . . ?
N4 C14 C13 110.6(6) . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
N4 C15 H15A 109.1 . . ?
N4 C15 H15B 109.1 . . ?
N4 C15 C16 112.6(7) . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
C15 C16 H16A 109.8 . . ?
C15 C16 H16B 109.8 . . ?
C15 C16 C17 109.5(7) . . ?
H16A C16 H16B 108.2 . . ?
C17 C16 H16A 109.8 . . ?
C17 C16 H16B 109.8 . . ?
C16 C17 H17A 110.8 . . ?
C16 C17 H17B 110.8 . . ?
H17A C17 H17B 108.9 . . ?
C18 C17 C16 104.8(7) . . ?
C18 C17 H17A 110.8 . . ?
C18 C17 H17B 110.8 . . ?
C17 C18 H18A 113.7 . . ?
C17 C18 H18B 113.7 . . ?
C17 C18 C19 89.4(7) . . ?
H18A C18 H18B 111.0 . . ?
C19 C18 H18A 113.8 . . ?
C19 C18 H18B 113.8 . . ?
N4 C19 C18 100.3(6) . . ?
N4 C19 H19A 111.7 . . ?
N4 C19 H19B 111.7 . . ?
C18 C19 H19A 111.7 . . ?
C18 C19 H19B 111.7 . . ?
H19A C19 H19B 109.5 . . ?
C20 O1 Ni1 114.7(4) . . ?
C21 O2 Ni1 110.0(4) . . ?
C27 O3 C28 122.8(5) . . ?
O1 C20 C21 115.5(5) . . ?
O1 C20 C28 126.2(7) . . ?
C28 C20 C21 118.2(6) . . ?
O2 C21 C20 119.4(5) . . ?
O2 C21 C22 121.5(5) . . ?
C22 C21 C20 119.1(5) . . ?
C23 C22 C21 122.6(6) . . ?
C27 C22 C21 118.7(6) . . ?
C27 C22 C23 118.6(6) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.5(7) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.3 . . ?
C25 C24 C23 121.4(8) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 H25 120.9 . . ?
C24 C25 C26 118.2(9) . . ?
C26 C25 H25 120.9 . . ?
C25 C26 H26 119.2 . . ?
C25 C26 C27 121.6(10) . . ?
C27 C26 H26 119.2 . . ?
O3 C27 C22 120.8(6) . . ?
O3 C27 C26 119.4(7) . . ?
C22 C27 C26 119.7(8) . . ?
O3 C28 C29 113.2(5) . . ?
C20 C28 O3 120.0(6) . . ?
C20 C28 C29 126.8(6) . . ?
C28 C29 C30 116.8(7) . . ?
C34 C29 C28 122.8(7) . . ?
C34 C29 C30 120.0(8) . . ?
C29 C30 H30 122.2 . . ?
C31 C30 C29 115.5(11) . . ?
C31 C30 H30 122.2 . . ?
C30 C31 H31 117.9 . . ?
C30 C31 C32 124.2(9) . . ?
C32 C31 H31 117.9 . . ?
C31 C32 H32 120.8 . . ?
C33 C32 C31 118.4(7) . . ?
C33 C32 H32 120.8 . . ?
C32 C33 H33 120.5 . . ?
C34 C33 C32 118.9(8) . . ?
C34 C33 H33 120.5 . . ?
C29 C34 C33 122.9(8) . . ?
C29 C34 H34 118.6 . . ?
C33 C34 H34 118.6 . . ?
C1A N1A Ni1 136.8(9) . . ?
C1A N1A C5A 117.1(10) . . ?
C5A N1A Ni1 104.6(7) . . ?
C6A N2A Ni1 98.1(7) . . ?
C6A N2A C13A 110.8(11) . . ?
C7A N2A Ni1 106.7(10) . . ?
C7A N2A C6A 110.9(11) . . ?
C7A N2A C13A 122.5(12) . . ?
C13A N2A Ni1 104.8(9) . . ?
C8A N3A Ni1 106.4(7) . . ?
C8A N3A C12A 115.6(9) . . ?
C12A N3A Ni1 137.9(9) . . ?
N1A C1A Br1A 117.5(8) . . ?
N1A C1A C2A 124.8(11) . . ?
C2A C1A Br1A 117.7(8) . . ?
C1A C2A H2A 121.2 . . ?
C3A C2A C1A 117.5(11) . . ?
C3A C2A H2A 121.2 . . ?
C2A C3A H3A 120.4 . . ?
C4A C3A C2A 119.3(11) . . ?
C4A C3A H3A 120.4 . . ?
C3A C4A H4A 120.6 . . ?
C3A C4A C5A 118.9(12) . . ?
C5A C4A H4A 120.6 . . ?
N1A C5A C4A 122.3(10) . . ?
N1A C5A C6A 118.1(9) . . ?
C4A C5A C6A 119.6(11) . . ?
N2A C6A C5A 110.2(10) . . ?
N2A C6A H6AA 109.6 . . ?
N2A C6A H6AB 109.6 . . ?
C5A C6A H6AA 109.6 . . ?
C5A C6A H6AB 109.6 . . ?
H6AA C6A H6AB 108.1 . . ?
N2A C7A H7AA 109.2 . . ?
N2A C7A H7AB 109.2 . . ?
N2A C7A C8A 112.1(13) . . ?
H7AA C7A H7AB 107.9 . . ?
C8A C7A H7AA 109.2 . . ?
C8A C7A H7AB 109.2 . . ?
N3A C8A C7A 121.3(11) . . ?
N3A C8A C9A 125.3(12) . . ?
C9A C8A C7A 113.4(10) . . ?
C8A C9A H9A 121.4 . . ?
C10A C9A C8A 117.2(12) . . ?
C10A C9A H9A 121.4 . . ?
C9A C10A H10A 120.0 . . ?
C11A C10A C9A 120.0(11) . . ?
C11A C10A H10A 120.0 . . ?
C10A C11A H11A 119.9 . . ?
C10A C11A C12A 120.2(11) . . ?
C12A C11A H11A 119.9 . . ?
N3A C12A Br2A 117.2(9) . . ?
N3A C12A C11A 121.0(9) . . ?
C11A C12A Br2A 121.7(8) . . ?
C14A N4A Ni1 102.7(7) . . ?
C14A N4A C19A 110.3(9) . . ?
C15A N4A Ni1 111.1(8) . . ?
C15A N4A C14A 113.2(9) . . ?
C15A N4A C19A 109.9(9) . . ?
C19A N4A Ni1 109.5(7) . . ?
N2A C13A H13C 110.1 . . ?
N2A C13A H13D 110.1 . . ?
N2A C13A C14A 107.9(11) . . ?
H13C C13A H13D 108.4 . . ?
C14A C13A H13C 110.1 . . ?
C14A C13A H13D 110.1 . . ?
N4A C14A C13A 106.8(9) . . ?
N4A C14A H14C 110.4 . . ?
N4A C14A H14D 110.4 . . ?
C13A C14A H14C 110.4 . . ?
C13A C14A H14D 110.4 . . ?
H14C C14A H14D 108.6 . . ?
N4A C15A H15C 108.5 . . ?
N4A C15A H15D 108.5 . . ?
N4A C15A C16A 115.0(9) . . ?
H15C C15A H15D 107.5 . . ?
C16A C15A H15C 108.5 . . ?
C16A C15A H15D 108.5 . . ?
C15A C16A H16C 107.0 . . ?
C15A C16A H16D 107.0 . . ?
C15A C16A C17A 121.4(9) . . ?
H16C C16A H16D 106.7 . . ?
C17A C16A H16C 107.0 . . ?
C17A C16A H16D 107.0 . . ?
C16A C17A H17C 112.4 . . ?
C16A C17A H17D 112.4 . . ?
H17C C17A H17D 110.0 . . ?
C18A C17A C16A 96.7(10) . . ?
C18A C17A H17C 112.4 . . ?
C18A C17A H17D 112.4 . . ?
C17A C18A H18C 103.1 . . ?
C17A C18A H18D 103.1 . . ?
C17A C18A C19A 136.2(10) . . ?
H18C C18A H18D 105.1 . . ?
C19A C18A H18C 103.1 . . ?
C19A C18A H18D 103.1 . . ?
N4A C19A C18A 105.4(8) . . ?
N4A C19A H19C 110.7 . . ?
N4A C19A H19D 110.7 . . ?
C18A C19A H19C 110.7 . . ?
C18A C19A H19D 110.7 . . ?
H19C C19A H19D 108.8 . . ?
C20A O1A Ni1 115.6(7) . . ?
C21A O2A Ni1 107.0(6) . . ?
C27A O3A C28A 119.8(8) . . ?
O1A C20A C21A 118.9(8) . . ?
O1A C20A C28A 124.9(10) . . ?
C28A C20A C21A 116.1(8) . . ?
O2A C21A C20A 117.2(8) . . ?
O2A C21A C22A 121.5(8) . . ?
C22A C21A C20A 121.2(8) . . ?
C23A C22A C21A 124.8(9) . . ?
C23A C22A C27A 118.6(9) . . ?
C27A C22A C21A 116.6(9) . . ?
C22A C23A H23A 119.0 . . ?
C22A C23A C24A 121.9(11) . . ?
C24A C23A H23A 119.0 . . ?
C23A C24A H24A 119.0 . . ?
C23A C24A C25A 122.1(12) . . ?
C25A C24A H24A 119.0 . . ?
C24A C25A H25A 123.5 . . ?
C26A C25A C24A 113.0(13) . . ?
C26A C25A H25A 123.5 . . ?
C25A C26A H26A 116.3 . . ?
C27A C26A C25A 127.3(15) . . ?
C27A C26A H26A 116.3 . . ?
O3A C27A C22A 122.7(9) . . ?
O3A C27A C26A 120.5(10) . . ?
C26A C27A C22A 116.7(12) . . ?
O3A C28A C29A 110.3(8) . . ?
C20A C28A O3A 122.7(9) . . ?
C20A C28A C29A 126.7(9) . . ?
C28A C29A C30A 115.8(11) . . ?
C34A C29A C28A 121.8(12) . . ?
C34A C29A C30A 122.3(12) . . ?
C29A C30A H30A 123.9 . . ?
C31A C30A C29A 112.3(15) . . ?
C31A C30A H30A 123.9 . . ?
C30A C31A H31A 116.8 . . ?
C30A C31A C32A 126.4(16) . . ?
C32A C31A H31A 116.8 . . ?
C31A C32A H32A 120.8 . . ?
C33A C32A C31A 118.4(14) . . ?
C33A C32A H32A 120.8 . . ?
C32A C33A H33A 120.5 . . ?
C34A C33A C32A 119.0(14) . . ?
C34A C33A H33A 120.5 . . ?
C29A C34A C33A 121.6(13) . . ?
C29A C34A H34A 119.2 . . ?
C33A C34A H34A 119.2 . . ?
O4 Cl1 O5 109.2(2) . . ?
O4 Cl1 O6 109.4(2) . . ?
O4 Cl1 O7 109.8(2) . . ?
O5 Cl1 O7 109.85(18) . . ?
O6 Cl1 O5 109.4(2) . . ?
O6 Cl1 O7 109.1(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 N1 C1 Br1 -27.2(11) . . . . ?
Ni1 N1 C1 C2 154.0(8) . . . . ?
Ni1 N1 C5 C4 -157.2(8) . . . . ?
Ni1 N1 C5 C6 22.8(10) . . . . ?
Ni1 N2 C6 C5 -39.5(10) . . . . ?
Ni1 N2 C7 C8 -19.9(15) . . . . ?
Ni1 N2 C13 C14 -21.5(7) . . . . ?
Ni1 N3 C8 C7 -11(3) . . . . ?
Ni1 N3 C8 C9 172.6(17) . . . . ?
Ni1 N3 C12 Br2 8.1(14) . . . . ?
Ni1 N3 C12 C11 -170.0(10) . . . . ?
Ni1 N4 C14 C13 -54.4(7) . . . . ?
Ni1 N4 C15 C16 -177.6(6) . . . . ?
Ni1 N4 C19 C18 -159.6(5) . . . . ?
Ni1 O1 C20 C21 11.0(10) . . . . ?
Ni1 O1 C20 C28 -166.5(7) . . . . ?
Ni1 O2 C21 C20 -3.9(8) . . . . ?
Ni1 O2 C21 C22 175.5(5) . . . . ?
Ni1 N1A C1A Br1A -16(2) . . . . ?
Ni1 N1A C1A C2A 161.1(13) . . . . ?
Ni1 N1A C5A C4A -167.1(12) . . . . ?
Ni1 N1A C5A C6A 10.9(16) . . . . ?
Ni1 N2A C6A C5A -49.6(11) . . . . ?
Ni1 N2A C7A C8A -32(2) . . . . ?
Ni1 N2A C13A C14A 46.8(12) . . . . ?
Ni1 N3A C8A C7A -4(4) . . . . ?
Ni1 N3A C8A C9A 175(3) . . . . ?
Ni1 N3A C12A Br2A -5(3) . . . . ?
Ni1 N3A C12A C11A 176.3(18) . . . . ?
Ni1 N4A C14A C13A 44.8(10) . . . . ?
Ni1 N4A C15A C16A -178.7(7) . . . . ?
Ni1 N4A C19A C18A 140.3(6) . . . . ?
Ni1 O1A C20A C21A -3.8(19) . . . . ?
Ni1 O1A C20A C28A 173.8(13) . . . . ?
Ni1 O2A C21A C20A 9.8(13) . . . . ?
Ni1 O2A C21A C22A -168.0(8) . . . . ?
Br1 C1 C2 C3 178.7(6) . . . . ?
N1 C1 C2 C3 -2.5(14) . . . . ?
N1 C5 C6 N2 7.8(12) . . . . ?
N2 C7 C8 N3 21(3) . . . . ?
N2 C7 C8 C9 -162.8(19) . . . . ?
N2 C13 C14 N4 53.9(8) . . . . ?
N3 C8 C9 C10 -2(3) . . . . ?
C1 N1 C5 C4 1.7(15) . . . . ?
C1 N1 C5 C6 -178.3(9) . . . . ?
C1 C2 C3 C4 2.5(12) . . . . ?
C2 C3 C4 C5 -0.7(13) . . . . ?
C3 C4 C5 N1 -1.5(15) . . . . ?
C3 C4 C5 C6 178.4(9) . . . . ?
C4 C5 C6 N2 -172.1(9) . . . . ?
C5 N1 C1 Br1 179.2(7) . . . . ?
C5 N1 C1 C2 0.4(14) . . . . ?
C6 N2 C7 C8 -143.2(14) . . . . ?
C6 N2 C13 C14 102.9(8) . . . . ?
C7 N2 C6 C5 82.9(10) . . . . ?
C7 N2 C13 C14 -140.3(6) . . . . ?
C7 C8 C9 C10 -178.4(17) . . . . ?
C8 N3 C12 Br2 175.2(18) . . . . ?
C8 N3 C12 C11 -3(2) . . . . ?
C8 C9 C10 C11 0(2) . . . . ?
C9 C10 C11 C12 0.9(16) . . . . ?
C10 C11 C12 Br2 -177.5(9) . . . . ?
C10 C11 C12 N3 0.6(16) . . . . ?
C12 N3 C8 C7 180.0(15) . . . . ?
C12 N3 C8 C9 4(3) . . . . ?
N4 C15 C16 C17 43.9(10) . . . . ?
C13 N2 C6 C5 -162.2(8) . . . . ?
C13 N2 C7 C8 97.7(14) . . . . ?
C14 N4 C15 C16 68.1(9) . . . . ?
C14 N4 C19 C18 -52.7(8) . . . . ?
C15 N4 C14 C13 69.2(9) . . . . ?
C15 N4 C19 C18 71.5(8) . . . . ?
C15 C16 C17 C18 -67.2(9) . . . . ?
C16 C17 C18 C19 80.8(7) . . . . ?
C17 C18 C19 N4 -85.7(7) . . . . ?
C19 N4 C14 C13 -169.4(7) . . . . ?
C19 N4 C15 C16 -51.6(10) . . . . ?
O1 C20 C21 O2 -4.5(11) . . . . ?
O1 C20 C21 C22 176.1(7) . . . . ?
O1 C20 C28 O3 -176.1(8) . . . . ?
O1 C20 C28 C29 7.5(14) . . . . ?
O2 C21 C22 C23 5.0(11) . . . . ?
O2 C21 C22 C27 -177.9(6) . . . . ?
O3 C28 C29 C30 -1.1(11) . . . . ?
O3 C28 C29 C34 -173.2(8) . . . . ?
C20 C21 C22 C23 -175.6(8) . . . . ?
C20 C21 C22 C27 1.5(10) . . . . ?
C20 C28 C29 C30 175.5(10) . . . . ?
C20 C28 C29 C34 3.4(13) . . . . ?
C21 C20 C28 O3 6.5(12) . . . . ?
C21 C20 C28 C29 -169.9(7) . . . . ?
C21 C22 C23 C24 178.2(8) . . . . ?
C21 C22 C27 O3 3.1(11) . . . . ?
C21 C22 C27 C26 -177.8(10) . . . . ?
C22 C23 C24 C25 -0.2(16) . . . . ?
C23 C22 C27 O3 -179.7(8) . . . . ?
C23 C22 C27 C26 -0.6(13) . . . . ?
C23 C24 C25 C26 -1.1(18) . . . . ?
C24 C25 C26 C27 2(2) . . . . ?
C25 C26 C27 O3 178.3(12) . . . . ?
C25 C26 C27 C22 -0.8(19) . . . . ?
C27 O3 C28 C20 -2.0(11) . . . . ?
C27 O3 C28 C29 174.8(7) . . . . ?
C27 C22 C23 C24 1.1(13) . . . . ?
C28 O3 C27 C22 -3.0(11) . . . . ?
C28 O3 C27 C26 177.8(10) . . . . ?
C28 C20 C21 O2 173.2(7) . . . . ?
C28 C20 C21 C22 -6.3(12) . . . . ?
C28 C29 C30 C31 -176.0(8) . . . . ?
C28 C29 C34 C33 173.6(8) . . . . ?
C29 C30 C31 C32 3.3(16) . . . . ?
C30 C29 C34 C33 1.7(15) . . . . ?
C30 C31 C32 C33 -0.9(13) . . . . ?
C31 C32 C33 C34 -1.3(12) . . . . ?
C32 C33 C34 C29 0.8(14) . . . . ?
C34 C29 C30 C31 -3.6(16) . . . . ?
Br1A C1A C2A C3A 177.8(11) . . . . ?
N1A Ni1 O1A C20A -72.2(11) . . . . ?
N1A C1A C2A C3A 0(2) . . . . ?
N1A C5A C6A N2A 27.8(17) . . . . ?
N2A Ni1 O1A C20A -3.5(18) . . . . ?
N2A C7A C8A N3A 25(5) . . . . ?
N2A C7A C8A C9A -154(3) . . . . ?
N2A C13A C14A N4A -64.7(12) . . . . ?
N3A Ni1 O1A C20A -166.7(12) . . . . ?
N3A C8A C9A C10A 9(5) . . . . ?
C1A N1A C5A C4A 1(2) . . . . ?
C1A N1A C5A C6A 179.3(13) . . . . ?
C1A C2A C3A C4A 3(2) . . . . ?
C2A C3A C4A C5A -4(2) . . . . ?
C3A C4A C5A N1A 2(2) . . . . ?
C3A C4A C5A C6A -176.2(13) . . . . ?
C4A C5A C6A N2A -154.1(13) . . . . ?
C5A N1A C1A Br1A -179.8(12) . . . . ?
C5A N1A C1A C2A -2(2) . . . . ?
C6A N2A C7A C8A -138(2) . . . . ?
C6A N2A C13A C14A 151.6(9) . . . . ?
C7A N2A C6A C5A 61.7(13) . . . . ?
C7A N2A C13A C14A -74.5(14) . . . . ?
C7A C8A C9A C10A -172(2) . . . . ?
C8A N3A C12A Br2A 180(3) . . . . ?
C8A N3A C12A C11A 1(4) . . . . ?
C8A C9A C10A C11A -2(3) . . . . ?
C9A C10A C11A C12A -5(3) . . . . ?
C10A C11A C12A Br2A -173.2(15) . . . . ?
C10A C11A C12A N3A 5(3) . . . . ?
C12A N3A C8A C7A 173(3) . . . . ?
C12A N3A C8A C9A -8(6) . . . . ?
N4A Ni1 O1A C20A 98.2(11) . . . . ?
N4A C15A C16A C17A 58.7(14) . . . . ?
C13A N2A C6A C5A -158.9(10) . . . . ?
C13A N2A C7A C8A 88(2) . . . . ?
C14A N4A C15A C16A 66.4(12) . . . . ?
C14A N4A C19A C18A -107.4(10) . . . . ?
C15A N4A C14A C13A 164.6(11) . . . . ?
C15A N4A C19A C18A 18.1(12) . . . . ?
C15A C16A C17A C18A -10.0(16) . . . . ?
C16A C17A C18A C19A -38(2) . . . . ?
C17A C18A C19A N4A 37(2) . . . . ?
C19A N4A C14A C13A -71.8(12) . . . . ?
C19A N4A C15A C16A -57.4(12) . . . . ?
O1A C20A C21A O2A -5(2) . . . . ?
O1A C20A C21A C22A 172.5(12) . . . . ?
O1A C20A C28A O3A 179.8(14) . . . . ?
O1A C20A C28A C29A 6(3) . . . . ?
O2A Ni1 O1A C20A 6.7(11) . . . . ?
O2A C21A C22A C23A 6.1(19) . . . . ?
O2A C21A C22A C27A -175.2(11) . . . . ?
O3A C28A C29A C30A -3(2) . . . . ?
O3A C28A C29A C34A -179.9(14) . . . . ?
C20A C21A C22A C23A -171.6(14) . . . . ?
C20A C21A C22A C27A 7.0(18) . . . . ?
C20A C28A C29A C30A 171.7(18) . . . . ?
C20A C28A C29A C34A -5(2) . . . . ?
C21A C20A C28A O3A -3(2) . . . . ?
C21A C20A C28A C29A -176.7(12) . . . . ?
C21A C22A C23A C24A -179.8(13) . . . . ?
C21A C22A C27A O3A -0.8(19) . . . . ?
C21A C22A C27A C26A 175.4(16) . . . . ?
C22A C23A C24A C25A 1(2) . . . . ?
C23A C22A C27A O3A 177.9(14) . . . . ?
C23A C22A C27A C26A -6(2) . . . . ?
C23A C24A C25A C26A 1(2) . . . . ?
C24A C25A C26A C27A -6(3) . . . . ?
C25A C26A C27A O3A -174.8(18) . . . . ?
C25A C26A C27A C22A 9(3) . . . . ?
C27A O3A C28A C20A 9(2) . . . . ?
C27A O3A C28A C29A -176.3(13) . . . . ?
C27A C22A C23A C24A 2(2) . . . . ?
C28A O3A C27A C22A -7(2) . . . . ?
C28A O3A C27A C26A 177.1(17) . . . . ?
C28A C20A C21A O2A 176.8(12) . . . . ?
C28A C20A C21A C22A -5(2) . . . . ?
C28A C29A C30A C31A -176.0(18) . . . . ?
C28A C29A C34A C33A 176.9(15) . . . . ?
C29A C30A C31A C32A -2(4) . . . . ?
C30A C29A C34A C33A 0(3) . . . . ?
C30A C31A C32A C33A 1(3) . . . . ?
C31A C32A C33A C34A 0(3) . . . . ?
C32A C33A C34A C29A -1(3) . . . . ?
C34A C29A C30A C31A 1(3) . . . . ?

_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder'
_olex2_submission_original_sample_id KSB_240906_SDc_KSKR30a
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.348
_oxdiff_exptl_absorpt_empirical_full_min 0.769
####################################################################### 
# 
# 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_kskr38
_database_code_depnum_ccdc_archive 'CCDC 2525059'
loop_
_audit_author_name
_audit_author_address
'Nattamai Bhuvanesh'
;X ray Diffraction Lab, Department of Chemistry, Texas A  M University, College Station 
United States of America
;
_audit_update_record             
;
2026-01-22 deposited with the CCDC.	2026-04-28 downloaded from the CCDC.
;
_audit_creation_date             2024-08-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
loop_
_audit_author_email
sundaravel.k@gmail.com
nbhuv@mail.chem.tamu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H39 N4 Ni O3, Cl O4'
_chemical_formula_sum            'C36 H39 Cl N4 Ni O7'
_chemical_formula_weight         733.87
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36  H41  Cl1  N4  Ni1  O7  '
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.65110(10)
_cell_length_b                   29.7064(3)
_cell_length_c                   12.03790(10)
_cell_angle_alpha                90
_cell_angle_beta                 105.9780(10)
_cell_angle_gamma                90
_cell_volume                     3317.93(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    26043
_cell_measurement_temperature    100.6(10)
_cell_measurement_theta_max      79.4240
_cell_measurement_theta_min      2.9380
_shelx_estimated_absorpt_T_max   0.763
_shelx_estimated_absorpt_T_min   0.403
_exptl_absorpt_coefficient_mu    2.059
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.292
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.98a (Rigaku Oxford Diffraction, 2023) 
Numerical absorption correction based on gaussian integration over 
a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0723
0 1 0 0.0670
-1 0 0 0.2373
1 0 0 0.1757
0 0 1 0.2357
0 0 -1 0.2054
-2 -1 2 0.3028
2 1 -2 0.2530

_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.413
_exptl_crystal_size_min          0.139
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0003 -0.9997 -0.0000 0.0016 0.0515 0.0052
0.0003 0.9997 0.0000 -0.0016 -0.0515 -0.0052
-1.0017 0.0016 0.0016 0.1007 -0.0165 0.1313
1.0017 -0.0016 -0.0016 -0.1007 0.0165 -0.1313
0.0009 -0.0015 1.0014 -0.1242 -0.0012 0.0486
0.0004 -0.0055 -1.0013 0.1241 0.0016 -0.0487
-2.0039 -1.0189 2.0026 -0.0449 0.0172 0.3653
1.9967 0.9864 -2.0023 0.0456 -0.0156 -0.3641

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            34615
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.501
_diffrn_reflns_theta_min         2.975
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.6(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00  11.00   0.50    0.10    --   47.69 -19.00 120.00   74
  2  ω     48.00 112.00   0.50    0.10    --   47.69-152.00  66.00  128
  3  ω     97.00 128.00   0.50    0.30    --  113.25-152.00  66.00   62
  4  ω     44.00  99.00   0.50    0.30    --  113.25-125.00  60.00  110
  5  ω    -21.00   4.00   0.50    0.10    --   47.69 -19.00 -60.00   50
  6  ω    -27.00  -2.00   0.50    0.10    --   47.69 -19.00-180.00   50
  7  ω     60.00 106.00   0.50    0.30    --  113.25 -95.00 -60.00   92
  8  ω     77.00 102.00   0.50    0.30    --  113.25-122.00-132.00   50
  9  ω     32.00  92.00   0.50    0.10    --   47.69-122.00-132.00  120
 10  ω     55.00 106.00   0.50    0.30    --  113.25 -95.00 -90.00  102
 11  ω     52.00  98.00   0.50    0.30    --  113.25 -95.00-120.00   92
 12  ω     42.00 104.00   0.50    0.30    --  113.25 -95.00-150.00  124
 13  ω     42.00  75.00   0.50    0.30    --  113.25 -61.00 -90.00   66
 14  ω     44.00  75.00   0.50    0.30    --  113.25 -61.00-120.00   62
 15  ω     48.00  74.00   0.50    0.30    --  113.25 -61.00-150.00   52
 16  ω     42.00  67.00   0.50    0.30    --  113.25 -61.00  60.00   50
 17  ω    107.00 173.00   0.50    0.30    --  113.25  30.00 -90.00  132
 18  ω    104.00 178.00   0.50    0.30    --  113.25  45.00 -60.00  148
 19  ω    106.00 177.00   0.50    0.30    --  113.25  61.00-150.00  142
 20  ω     97.00 178.00   0.50    0.30    --  113.25 122.00 -51.00  162
 21  ω     77.00 158.00   0.50    0.30    --  113.25 152.00 109.00  162
 22  ω    101.00 158.00   0.50    0.30    --  113.25 125.00 150.00  114
 23  ω    -26.00  23.00   0.50    0.10    --  -47.69  38.00  90.00   98
 24  ω    -85.00 -11.00   0.50    0.10    --  -47.69 122.00 -51.00  148
 25  ω   -105.00 -27.00   0.50    0.10    --  -47.69 152.00 109.00  156
 26  ω    -10.00  27.00   0.50    0.10    --  -47.69  19.00 -30.00   74
 27  ω    -11.00  25.00   0.50    0.10    --  -47.69  19.00-150.00   72
 28  ω   -119.00 -55.00   0.50    0.10    --  -47.69-152.00  66.00  128
 29  ω   -161.00 -75.00   0.50    0.30    --  -91.75-122.00-132.00  172
 30  ω    -46.00 -21.00   0.50    0.30    --  -91.75  45.00-180.00   50
 31  ω    -49.00 -24.00   0.50    0.30    --  -91.75  45.00 120.00   50
 32  ω    -48.00 -22.00   0.50    0.30    --  -91.75  45.00 150.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1007262000
_diffrn_orient_matrix_UB_12      -0.0015245000
_diffrn_orient_matrix_UB_13      -0.1239654000
_diffrn_orient_matrix_UB_21      0.0163384000
_diffrn_orient_matrix_UB_22      -0.0515477000
_diffrn_orient_matrix_UB_23      -0.0012941000
_diffrn_orient_matrix_UB_31      -0.1310306000
_diffrn_orient_matrix_UB_32      -0.0052073000
_diffrn_orient_matrix_UB_33      0.0486312000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           '1 mA'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage           '50 kV'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6555
_reflns_number_total             6767
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.128a 64-bit (release 20-06-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     702
_refine_ls_number_reflns         6767
_refine_ls_number_restraints     1325
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.037
_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)+(0.0376P)²+2.9423P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1023
_refine_special_details          
;
Elongated ellipsoids and residual electron density 
peaks near [C10-C14], [O1-O3, C22-C36], and [C15-C21] 
groups suggested disorder, which was successfully 
modeled between two positions each with 
occupancy ratios of 0.69, 0.69, and 0.79 respectively. 
For the final least squares refinement cycles, 
the occupancy ratio of the first two groups were 
restrained to have the same value. 

Appropriate restraints and constraints were added 
to keep the bond distance, angles, and thermal ellipsoids 
of the disordered groups meaningful. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C16A-C15 \\sim C16-C15
 with sigma of 0.01
 N4-C16A \\sim N4-C16
 with sigma of 0.01
 N4-C17A \\sim N4-C17 \\sim N4-C21 \\sim N4-C21A
 with sigma of 0.01
 C18A-C17A \\sim C18-C17 \\sim C21-C20 \\sim C21A-C20A
 with sigma of 0.01
 C19A-C18A \\sim C19-C18 \\sim C20-C19 \\sim C20A-C19A
 with sigma of 0.01
 N3-C13A \\sim N3-C13
 with sigma of 0.01
 C9-C10 \\sim C9-C10A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O1 \\sim O2 \\sim O3 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim
C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim
C36 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C16 \\sim C17 \\sim
C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim O1A \\sim O2A \\sim O3A \\sim
C23A \\sim C24A \\sim C25A \\sim C26A \\sim C27A \\sim C28A \\sim C29A \\sim
C30A \\sim C31A \\sim C32A \\sim C33A \\sim C34A \\sim C35A \\sim C36A \\sim
C10A \\sim C11A \\sim C12A \\sim C13A \\sim C14A \\sim C16A \\sim C17A \\sim
C18A \\sim C19A \\sim C20A \\sim C21A \\sim C22A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
Uanis(C22A) = Uanis(C22)
4. Rigid body (RIGU) restrains
 O1, O2, O3, C23, C24, C25, C26, C27, C28, C29, C30, C31, C32, C33, C34, C35,
 C36, C10, C11, C12, C13, C14, C16, C17, C18, C19, C20, C21, C22, O1A, O2A, O3A,
  C23A, C24A, C25A, C26A, C27A, C28A, C29A, C30A, C31A, C32A, C33A, C34A, C35A,
 C36A, C10A, C11A, C12A, C13A, C14A, C16A, C17A, C18A, C19A, C20A, C21A, C22A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Same fragment restrains
{C10, C11, C12, C13, C14} sigma for 1-2: 0.01, 1-3: 0.04
as in
{C10A, C11A, C12A, C13A, C14A}
{O1, O2, O3, C23, C24, C25, C26, C27, C28, C29, C30, C31, C32, C33, C34, C35,
C36} sigma for 1-2: 0.01, 1-3: 0.04
as in
{O1A, O2A, O3A, C23A, C24A, C25A, C26A, C27A, C28A, C29A, C30A, C31A, C32A,
C33A, C34A, C35A, C36A}
6. Others
 Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(C23A)=Sof(C24A)=Sof(C25A)=Sof(C26A)=Sof(H26A)=
 Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(H28A)=Sof(C29A)=Sof(H29A)=Sof(C30A)=
 Sof(C31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=Sof(C34A)=Sof(H34A)=
 Sof(C35A)=Sof(H35A)=Sof(C36A)=Sof(H36A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=
 Sof(H11A)=Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(C14A)=Sof(H14D)=Sof(H14E)=
 Sof(H14F)=Sof(C22A)=1-FVAR(1)
 Sof(O1)=Sof(O2)=Sof(O3)=Sof(C23)=Sof(C24)=Sof(C25)=Sof(C26)=Sof(H26)=Sof(C27)=
 Sof(H27)=Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29)=Sof(C30)=Sof(C31)=Sof(C32)=
 Sof(H32)=Sof(C33)=Sof(H33)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(H35)=Sof(C36)=
 Sof(H36)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12)=Sof(C13)=
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C22)=FVAR(1)
 Sof(H15C)=Sof(H15D)=Sof(C16A)=Sof(H16C)=Sof(H16D)=Sof(C17A)=Sof(H17C)=
 Sof(H17D)=Sof(C18A)=Sof(H18C)=Sof(H18D)=Sof(C19A)=Sof(H19C)=Sof(H19D)=
 Sof(C20A)=Sof(H20C)=Sof(H20D)=Sof(C21A)=Sof(H21C)=Sof(H21D)=1-FVAR(2)
 Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(C17)=Sof(H17A)=Sof(H17B)=
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(H20A)=
 Sof(H20B)=Sof(C21)=Sof(H21A)=Sof(H21B)=FVAR(2)
7.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C15(H15A,H15B), C15(H15C,H15D), C16(H16A,H16B),
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B),
  C16A(H16C,H16D), C17A(H17C,H17D), C18A(H18C,H18D), C19A(H19C,H19D), C20A(H20C,
 H20D), C21A(H21C,H21D)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C26(H26), C27(H27), C28(H28), C29(H29), C32(H32),
 C33(H33), C34(H34), C35(H35), C36(H36), C10(H10), C11(H11), C12(H12),
 C26A(H26A), C27A(H27A), C28A(H28A), C29A(H29A), C32A(H32A), C33A(H33A),
 C34A(H34A), C35A(H35A), C36A(H36A), C10A(H10A), C11A(H11A), C12A(H12A)
7.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C14(H14A,H14B,H14C), C14A(H14D,H14E,H14F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.65425(3) 0.64834(2) 0.64377(3) 0.02692(10) Uani 1 1 d . . . . .
N1 N 0.69268(17) 0.59007(6) 0.54415(16) 0.0313(4) Uani 1 1 d . . . . .
N2 N 0.74770(17) 0.67714(5) 0.52610(13) 0.0277(3) Uani 1 1 d . . . . .
N3 N 0.86656(17) 0.64810(5) 0.75290(14) 0.0290(3) Uani 1 1 d D . . . .
N4 N 0.61831(17) 0.71721(5) 0.68854(14) 0.0284(3) Uani 1 1 d D . . . .
C1 C 0.7119(3) 0.53166(8) 0.6869(2) 0.0473(6) Uani 1 1 d . . . . .
H1A H 0.804915 0.543451 0.732655 0.071 Uiso 1 1 calc R U . . .
H1B H 0.712725 0.498715 0.691410 0.071 Uiso 1 1 calc R U . . .
H1C H 0.634864 0.543494 0.717370 0.071 Uiso 1 1 calc R U . . .
C2 C 0.6862(2) 0.54574(7) 0.5648(2) 0.0362(5) Uani 1 1 d . . . . .
C3 C 0.6557(2) 0.51476(7) 0.4736(2) 0.0428(5) Uani 1 1 d . . . . .
H3 H 0.649980 0.483553 0.489017 0.051 Uiso 1 1 calc R U . . .
C4 C 0.6337(2) 0.52954(8) 0.3613(2) 0.0444(5) Uani 1 1 d . . . . .
H4 H 0.610104 0.508796 0.298828 0.053 Uiso 1 1 calc R U . . .
C5 C 0.6465(2) 0.57443(8) 0.3412(2) 0.0416(5) Uani 1 1 d . . . . .
H5 H 0.634975 0.585305 0.265019 0.050 Uiso 1 1 calc R U . . .
C6 C 0.6769(2) 0.60393(7) 0.43487(18) 0.0335(4) Uani 1 1 d . . . . .
C7 C 0.6897(3) 0.65357(7) 0.41499(18) 0.0396(5) Uani 1 1 d . . . . .
H7A H 0.754456 0.658508 0.365023 0.048 Uiso 1 1 calc R U . . .
H7B H 0.593783 0.665972 0.374931 0.048 Uiso 1 1 calc R U . . .
C8 C 0.9052(2) 0.67004(7) 0.56849(18) 0.0325(4) Uani 1 1 d . . . . .
H8A H 0.954922 0.696065 0.545206 0.039 Uiso 1 1 calc R U . . .
H8B H 0.931097 0.642889 0.530894 0.039 Uiso 1 1 calc R U . . .
C9 C 0.9586(2) 0.66445(6) 0.69703(18) 0.0293(4) Uani 1 1 d D . . . .
C15 C 0.7104(2) 0.72571(7) 0.51800(18) 0.0347(4) Uani 1 1 d D . . . .
H15A H 0.612229 0.729887 0.465877 0.042 Uiso 0.791(3) 1 calc R U P A 1
H15B H 0.778817 0.742360 0.485144 0.042 Uiso 0.791(3) 1 calc R U P A 1
H15C H 0.685169 0.735200 0.436027 0.042 Uiso 0.209(3) 1 calc R U P A 2
H15D H 0.795327 0.743403 0.560755 0.042 Uiso 0.209(3) 1 calc R U P A 2
O1 O 0.5186(3) 0.61942(8) 0.7212(2) 0.0284(5) Uani 0.690(2) 1 d D U P B 1
O2 O 0.4585(2) 0.64636(8) 0.5033(2) 0.0277(5) Uani 0.690(2) 1 d D U P B 1
O3 O 0.1604(7) 0.5725(3) 0.6003(4) 0.0292(10) Uani 0.690(2) 1 d D U P B 1
C23 C 0.3677(3) 0.62177(9) 0.5308(2) 0.0255(6) Uani 0.690(2) 1 d D U P B 1
C24 C 0.2409(3) 0.60500(10) 0.4464(3) 0.0282(6) Uani 0.690(2) 1 d D U P B 1
C25 C 0.1404(3) 0.58099(10) 0.4866(3) 0.0293(6) Uani 0.690(2) 1 d D U P B 1
C26 C 0.0151(6) 0.5637(2) 0.4117(5) 0.0348(10) Uani 0.690(2) 1 d D U P B 1
H26 H -0.053143 0.547763 0.440406 0.042 Uiso 0.690(2) 1 calc R U P B 1
C27 C -0.0074(9) 0.5704(3) 0.2945(6) 0.0450(14) Uani 0.690(2) 1 d D U P B 1
H27 H -0.093316 0.559542 0.242037 0.054 Uiso 0.690(2) 1 calc R U P B 1
C28 C 0.0955(4) 0.59310(13) 0.2517(3) 0.0426(8) Uani 0.690(2) 1 d D U P B 1
H28 H 0.079932 0.596457 0.170746 0.051 Uiso 0.690(2) 1 calc R U P B 1
C29 C 0.2175(6) 0.6103(2) 0.3262(4) 0.0356(11) Uani 0.690(2) 1 d D U P B 1
H29 H 0.286173 0.625841 0.297030 0.043 Uiso 0.690(2) 1 calc R U P B 1
C30 C 0.2868(3) 0.58417(9) 0.6820(2) 0.0277(6) Uani 0.690(2) 1 d D U P B 1
C31 C 0.2857(4) 0.56810(11) 0.7958(3) 0.0311(6) Uani 0.690(2) 1 d D U P B 1
C32 C 0.3991(9) 0.5784(4) 0.8943(5) 0.0358(10) Uani 0.690(2) 1 d D U P B 1
H32 H 0.478176 0.596130 0.887244 0.043 Uiso 0.690(2) 1 calc R U P B 1
C33 C 0.3946(5) 0.56262(14) 1.0017(3) 0.0469(9) Uani 0.690(2) 1 d D U P B 1
H33 H 0.470483 0.570126 1.068094 0.056 Uiso 0.690(2) 1 calc R U P B 1
C34 C 0.2818(5) 0.53615(14) 1.0141(3) 0.0526(9) Uani 0.690(2) 1 d D U P B 1
H34 H 0.281250 0.524979 1.087957 0.063 Uiso 0.690(2) 1 calc R U P B 1
C35 C 0.1708(7) 0.52626(19) 0.9184(5) 0.0509(12) Uani 0.690(2) 1 d D U P B 1
H35 H 0.092428 0.508437 0.926425 0.061 Uiso 0.690(2) 1 calc R U P B 1
C36 C 0.1715(6) 0.5417(3) 0.8114(5) 0.0435(13) Uani 0.690(2) 1 d D U P B 1
H36 H 0.093250 0.534496 0.746384 0.052 Uiso 0.690(2) 1 calc R U P B 1
C10 C 1.1001(5) 0.6732(3) 0.7625(4) 0.0308(12) Uani 0.690(2) 1 d D U P B 1
H10 H 1.166755 0.685716 0.725786 0.037 Uiso 0.690(2) 1 calc R U P B 1
C11 C 1.1445(5) 0.66408(17) 0.8793(4) 0.0323(11) Uani 0.690(2) 1 d D U P B 1
H11 H 1.240665 0.670199 0.923098 0.039 Uiso 0.690(2) 1 calc R U P B 1
C12 C 1.0474(5) 0.64603(16) 0.9310(4) 0.0330(10) Uani 0.690(2) 1 d D U P B 1
H12 H 1.076982 0.639153 1.011148 0.040 Uiso 0.690(2) 1 calc R U P B 1
C13 C 0.9058(5) 0.6376(2) 0.8675(3) 0.0302(10) Uani 0.690(2) 1 d D U P B 1
C14 C 0.7994(5) 0.61821(16) 0.9239(3) 0.0381(9) Uani 0.690(2) 1 d D U P B 1
H14A H 0.825556 0.586966 0.946321 0.057 Uiso 0.690(2) 1 calc R U P B 1
H14B H 0.702869 0.619066 0.869681 0.057 Uiso 0.690(2) 1 calc R U P B 1
H14C H 0.800038 0.635877 0.992828 0.057 Uiso 0.690(2) 1 calc R U P B 1
C16 C 0.7169(3) 0.74406(8) 0.6356(2) 0.0290(5) Uani 0.791(3) 1 d D U P A 1
H16A H 0.687029 0.776057 0.629055 0.035 Uiso 0.791(3) 1 calc R U P A 1
H16B H 0.817010 0.742340 0.685872 0.035 Uiso 0.791(3) 1 calc R U P A 1
C17 C 0.6627(3) 0.72447(9) 0.8169(2) 0.0368(6) Uani 0.791(3) 1 d D U P A 1
H17A H 0.766613 0.717504 0.847134 0.044 Uiso 0.791(3) 1 calc R U P A 1
H17B H 0.609114 0.703110 0.852785 0.044 Uiso 0.791(3) 1 calc R U P A 1
C18 C 0.6361(4) 0.77223(10) 0.8531(3) 0.0431(7) Uani 0.791(3) 1 d D U P A 1
H18A H 0.659924 0.773795 0.938465 0.052 Uiso 0.791(3) 1 calc R U P A 1
H18B H 0.700382 0.793365 0.827408 0.052 Uiso 0.791(3) 1 calc R U P A 1
C19 C 0.4800(4) 0.78644(13) 0.8015(3) 0.0442(8) Uani 0.791(3) 1 d D U P A 1
H19A H 0.416901 0.768905 0.837846 0.053 Uiso 0.791(3) 1 calc R U P A 1
H19B H 0.469188 0.818711 0.817871 0.053 Uiso 0.791(3) 1 calc R U P A 1
C20 C 0.4342(3) 0.77875(10) 0.6723(3) 0.0401(7) Uani 0.791(3) 1 d D U P A 1
H20A H 0.485187 0.800336 0.634697 0.048 Uiso 0.791(3) 1 calc R U P A 1
H20B H 0.329466 0.784410 0.642135 0.048 Uiso 0.791(3) 1 calc R U P A 1
C21 C 0.4672(3) 0.73097(9) 0.6417(3) 0.0376(6) Uani 0.791(3) 1 d D U P A 1
H21A H 0.405540 0.709909 0.670550 0.045 Uiso 0.791(3) 1 calc R U P A 1
H21B H 0.440859 0.728129 0.556507 0.045 Uiso 0.791(3) 1 calc R U P A 1
C22 C 0.3936(3) 0.60802(11) 0.6509(3) 0.0233(6) Uani 0.690(2) 1 d . U P B 1
O1A O 0.4520(5) 0.63989(18) 0.5567(5) 0.0259(10) Uani 0.310(2) 1 d D U P B 2
O2A O 0.5686(5) 0.62010(17) 0.7774(5) 0.0287(10) Uani 0.310(2) 1 d D U P B 2
O3A O 0.1651(16) 0.5754(7) 0.6242(10) 0.033(2) Uani 0.310(2) 1 d D U P B 2
C23A C 0.4405(7) 0.6080(2) 0.7332(5) 0.0253(11) Uani 0.310(2) 1 d D U P B 2
C24A C 0.3572(7) 0.5844(2) 0.7975(6) 0.0316(12) Uani 0.310(2) 1 d D U P B 2
C25A C 0.2197(7) 0.5694(2) 0.7382(6) 0.0337(13) Uani 0.310(2) 1 d D U P B 2
C26A C 0.1346(13) 0.5464(6) 0.7949(11) 0.039(2) Uani 0.310(2) 1 d D U P B 2
H26A H 0.042300 0.535509 0.753437 0.047 Uiso 0.310(2) 1 calc R U P B 2
C27A C 0.1855(14) 0.5396(4) 0.9125(11) 0.047(2) Uani 0.310(2) 1 d D U P B 2
H27A H 0.125528 0.524974 0.952077 0.057 Uiso 0.310(2) 1 calc R U P B 2
C28A C 0.3248(10) 0.5538(3) 0.9755(8) 0.0471(16) Uani 0.310(2) 1 d D U P B 2
H28A H 0.361183 0.547514 1.055667 0.057 Uiso 0.310(2) 1 calc R U P B 2
C29A C 0.405(2) 0.5768(9) 0.9169(10) 0.038(2) Uani 0.310(2) 1 d D U P B 2
H29A H 0.496978 0.588117 0.958664 0.046 Uiso 0.310(2) 1 calc R U P B 2
C30A C 0.2437(6) 0.5966(2) 0.5589(5) 0.0273(11) Uani 0.310(2) 1 d D U P B 2
C31A C 0.1741(8) 0.5923(2) 0.4370(6) 0.0295(13) Uani 0.310(2) 1 d D U P B 2
C32A C 0.2428(13) 0.6054(5) 0.3533(8) 0.033(2) Uani 0.310(2) 1 d D U P B 2
H32A H 0.332554 0.620683 0.377499 0.040 Uiso 0.310(2) 1 calc R U P B 2
C33A C 0.1839(8) 0.5968(2) 0.2368(6) 0.0388(15) Uani 0.310(2) 1 d D U P B 2
H33A H 0.234509 0.605458 0.182758 0.047 Uiso 0.310(2) 1 calc R U P B 2
C34A C 0.0518(7) 0.5756(3) 0.1988(7) 0.0422(16) Uani 0.310(2) 1 d D U P B 2
H34A H 0.011976 0.569081 0.119077 0.051 Uiso 0.310(2) 1 calc R U P B 2
C35A C -0.0211(19) 0.5640(8) 0.2775(11) 0.038(2) Uani 0.310(2) 1 d D U P B 2
H35A H -0.113729 0.550611 0.251394 0.045 Uiso 0.310(2) 1 calc R U P B 2
C36A C 0.0374(12) 0.5716(5) 0.3933(10) 0.033(2) Uani 0.310(2) 1 d D U P B 2
H36A H -0.015024 0.562652 0.445790 0.039 Uiso 0.310(2) 1 calc R U P B 2
C10A C 1.1037(9) 0.6770(6) 0.7303(10) 0.028(2) Uani 0.310(2) 1 d D U P B 2
H10A H 1.152422 0.689145 0.678410 0.033 Uiso 0.310(2) 1 calc R U P B 2
C11A C 1.1689(12) 0.6700(4) 0.8458(9) 0.031(2) Uani 0.310(2) 1 d D U P B 2
H11A H 1.268576 0.676276 0.877389 0.037 Uiso 0.310(2) 1 calc R U P B 2
C12A C 1.0891(10) 0.6541(3) 0.9144(9) 0.031(2) Uani 0.310(2) 1 d D U P B 2
H12A H 1.132966 0.649375 0.994396 0.037 Uiso 0.310(2) 1 calc R U P B 2
C13A C 0.9427(11) 0.6447(5) 0.8676(7) 0.031(2) Uani 0.310(2) 1 d D U P B 2
C14A C 0.8544(11) 0.6275(4) 0.9434(9) 0.044(2) Uani 0.310(2) 1 d D U P B 2
H14D H 0.770790 0.647174 0.936049 0.066 Uiso 0.310(2) 1 calc R U P B 2
H14E H 0.913238 0.627206 1.023975 0.066 Uiso 0.310(2) 1 calc R U P B 2
H14F H 0.821310 0.596884 0.919700 0.066 Uiso 0.310(2) 1 calc R U P B 2
C16A C 0.5875(9) 0.7353(3) 0.5662(7) 0.037(2) Uani 0.209(3) 1 d D U P A 2
H16C H 0.499034 0.721021 0.517079 0.044 Uiso 0.209(3) 1 calc R U P A 2
H16D H 0.571095 0.768158 0.566424 0.044 Uiso 0.209(3) 1 calc R U P A 2
C17A C 0.7274(10) 0.7387(3) 0.7796(8) 0.0355(19) Uani 0.209(3) 1 d D U P A 2
H17C H 0.820140 0.738574 0.759305 0.043 Uiso 0.209(3) 1 calc R U P A 2
H17D H 0.740710 0.721503 0.852132 0.043 Uiso 0.209(3) 1 calc R U P A 2
C18A C 0.6866(11) 0.7869(3) 0.7985(10) 0.0375(19) Uani 0.209(3) 1 d D U P A 2
H18C H 0.763848 0.800826 0.860681 0.045 Uiso 0.209(3) 1 calc R U P A 2
H18D H 0.676739 0.804524 0.726862 0.045 Uiso 0.209(3) 1 calc R U P A 2
C19A C 0.5457(11) 0.7884(5) 0.8313(11) 0.040(2) Uani 0.209(3) 1 d D U P A 2
H19C H 0.556302 0.771811 0.904511 0.047 Uiso 0.209(3) 1 calc R U P A 2
H19D H 0.520476 0.819973 0.843083 0.047 Uiso 0.209(3) 1 calc R U P A 2
C20A C 0.4269(11) 0.7672(3) 0.7361(13) 0.0427(19) Uani 0.209(3) 1 d D U P A 2
H20C H 0.408957 0.785636 0.665120 0.051 Uiso 0.209(3) 1 calc R U P A 2
H20D H 0.336716 0.765930 0.760055 0.051 Uiso 0.209(3) 1 calc R U P A 2
C21A C 0.4718(9) 0.7194(3) 0.7117(12) 0.0376(19) Uani 0.209(3) 1 d D U P A 2
H21C H 0.472991 0.700027 0.778845 0.045 Uiso 0.209(3) 1 calc R U P A 2
H21D H 0.398546 0.707181 0.643957 0.045 Uiso 0.209(3) 1 calc R U P A 2
C22A C 0.3763(9) 0.6164(3) 0.6084(8) 0.0233(6) Uani 0.310(2) 1 d . U P B 2
Cl1 Cl 1.02444(5) 0.81716(2) 0.61847(4) 0.03028(11) Uani 1 1 d . . . . .
O4 O 1.14043(16) 0.84891(5) 0.63413(13) 0.0400(4) Uani 1 1 d . . . . .
O5 O 0.98185(19) 0.80246(7) 0.50073(15) 0.0519(4) Uani 1 1 d . . . . .
O6 O 1.07050(18) 0.77905(5) 0.69277(16) 0.0500(4) Uani 1 1 d . . . . .
O7 O 0.90441(17) 0.83818(6) 0.64635(15) 0.0442(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 2.1947(17) . ?
Ni1 N2 2.0629(16) . ?
Ni1 N3 2.1077(16) . ?
Ni1 N4 2.1680(17) . ?
Ni1 O1 1.998(2) . ?
Ni1 O2 2.162(2) . ?
Ni1 O1A 1.961(5) . ?
Ni1 O2A 2.169(5) . ?
N1 C2 1.345(3) . ?
N1 C6 1.347(3) . ?
N2 C7 1.477(3) . ?
N2 C8 1.480(3) . ?
N2 C15 1.484(2) . ?
N3 C9 1.344(3) . ?
N3 C13 1.362(4) . ?
N3 C13A 1.378(7) . ?
N4 C16 1.510(3) . ?
N4 C17 1.501(3) . ?
N4 C21 1.469(3) . ?
N4 C16A 1.518(8) . ?
N4 C17A 1.443(7) . ?
N4 C21A 1.517(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.482(3) . ?
C2 C3 1.400(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.367(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.394(3) . ?
C6 C7 1.505(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.500(3) . ?
C9 C10 1.401(4) . ?
C9 C10A 1.397(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 H15C 0.9900 . ?
C15 H15D 0.9900 . ?
C15 C16 1.503(3) . ?
C15 C16A 1.485(8) . ?
O1 C22 1.314(4) . ?
O2 C23 1.254(4) . ?
O3 C25 1.353(6) . ?
O3 C30 1.384(5) . ?
C23 C24 1.448(4) . ?
C23 C22 1.455(4) . ?
C24 C25 1.393(4) . ?
C24 C29 1.411(6) . ?
C25 C26 1.393(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.381(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.410(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.368(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.453(4) . ?
C30 C22 1.385(4) . ?
C31 C32 1.408(7) . ?
C31 C36 1.407(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.388(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.384(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.372(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.369(8) . ?
C36 H36 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.380(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.369(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(5) . ?
C13 C14 1.494(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.527(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.523(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.513(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.522(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
O1A C22A 1.288(11) . ?
O2A C23A 1.256(7) . ?
O3A C25A 1.341(11) . ?
O3A C30A 1.385(9) . ?
C23A C24A 1.442(8) . ?
C23A C22A 1.480(10) . ?
C24A C25A 1.396(7) . ?
C24A C29A 1.402(10) . ?
C25A C26A 1.384(10) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.379(12) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.414(11) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.368(12) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.442(7) . ?
C30A C22A 1.385(10) . ?
C31A C32A 1.404(11) . ?
C31A C36A 1.419(10) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.385(9) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.383(8) . ?
C34A H34A 0.9500 . ?
C34A C35A 1.370(12) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.370(12) . ?
C36A H36A 0.9500 . ?
C10A H10A 0.9500 . ?
C10A C11A 1.375(9) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.360(9) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.398(9) . ?
C13A C14A 1.499(9) . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C17A C18A 1.519(8) . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C18A C19A 1.517(8) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C19A C20A 1.516(8) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C20A C21A 1.534(8) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
Cl1 O4 1.4360(15) . ?
Cl1 O5 1.4309(17) . ?
Cl1 O6 1.4352(16) . ?
Cl1 O7 1.4349(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ni1 N1 77.31(6) . . ?
N2 Ni1 N3 84.01(7) . . ?
N2 Ni1 N4 84.80(6) . . ?
N2 Ni1 O2 85.82(8) . . ?
N2 Ni1 O2A 175.85(16) . . ?
N3 Ni1 N1 93.23(6) . . ?
N3 Ni1 N4 92.46(6) . . ?
N3 Ni1 O2 167.89(8) . . ?
N3 Ni1 O2A 92.29(15) . . ?
N4 Ni1 N1 160.54(7) . . ?
N4 Ni1 O2A 93.49(14) . . ?
O1 Ni1 N1 98.45(8) . . ?
O1 Ni1 N2 164.83(9) . . ?
O1 Ni1 N3 110.92(9) . . ?
O1 Ni1 N4 96.86(8) . . ?
O1 Ni1 O2 79.04(10) . . ?
O2 Ni1 N1 78.10(8) . . ?
O2 Ni1 N4 93.15(8) . . ?
O1A Ni1 N1 84.27(16) . . ?
O1A Ni1 N2 104.19(18) . . ?
O1A Ni1 N3 170.61(18) . . ?
O1A Ni1 N4 92.85(16) . . ?
O1A Ni1 O2A 79.6(2) . . ?
O2A Ni1 N1 104.86(14) . . ?
C2 N1 Ni1 130.41(15) . . ?
C2 N1 C6 118.76(19) . . ?
C6 N1 Ni1 107.58(13) . . ?
C7 N2 Ni1 107.28(13) . . ?
C7 N2 C8 109.99(16) . . ?
C7 N2 C15 112.15(16) . . ?
C8 N2 Ni1 107.82(12) . . ?
C8 N2 C15 111.64(16) . . ?
C15 N2 Ni1 107.74(12) . . ?
C9 N3 Ni1 110.49(13) . . ?
C9 N3 C13 123.5(2) . . ?
C9 N3 C13A 106.5(5) . . ?
C13 N3 Ni1 125.7(2) . . ?
C13A N3 Ni1 141.6(5) . . ?
C16 N4 Ni1 103.36(12) . . ?
C17 N4 Ni1 111.82(13) . . ?
C17 N4 C16 108.89(18) . . ?
C21 N4 Ni1 112.14(14) . . ?
C21 N4 C16 111.42(19) . . ?
C21 N4 C17 109.1(2) . . ?
C16A N4 Ni1 95.4(4) . . ?
C17A N4 Ni1 118.3(4) . . ?
C17A N4 C16A 119.2(6) . . ?
C17A N4 C21A 111.3(6) . . ?
C21A N4 Ni1 107.9(4) . . ?
C21A N4 C16A 102.7(6) . . ?
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 117.1(2) . . ?
N1 C2 C3 120.6(2) . . ?
C3 C2 C1 122.2(2) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(2) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.1(2) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 120.7 . . ?
C4 C5 C6 118.7(2) . . ?
C6 C5 H5 120.7 . . ?
N1 C6 C5 122.7(2) . . ?
N1 C6 C7 117.58(18) . . ?
C5 C6 C7 119.7(2) . . ?
N2 C7 C6 110.36(17) . . ?
N2 C7 H7A 109.6 . . ?
N2 C7 H7B 109.6 . . ?
C6 C7 H7A 109.6 . . ?
C6 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
N2 C8 H8A 108.8 . . ?
N2 C8 H8B 108.8 . . ?
N2 C8 C9 113.60(15) . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
N3 C9 C8 118.01(16) . . ?
N3 C9 C10 117.5(3) . . ?
N3 C9 C10A 134.6(5) . . ?
C10 C9 C8 124.4(3) . . ?
C10A C9 C8 107.4(5) . . ?
N2 C15 H15A 109.6 . . ?
N2 C15 H15B 109.6 . . ?
N2 C15 H15C 109.3 . . ?
N2 C15 H15D 109.3 . . ?
N2 C15 C16 110.15(17) . . ?
N2 C15 C16A 111.4(4) . . ?
H15A C15 H15B 108.1 . . ?
H15C C15 H15D 108.0 . . ?
C16 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
C16A C15 H15C 109.3 . . ?
C16A C15 H15D 109.3 . . ?
C22 O1 Ni1 114.4(2) . . ?
C23 O2 Ni1 109.4(2) . . ?
C25 O3 C30 121.6(4) . . ?
O2 C23 C24 122.1(3) . . ?
O2 C23 C22 119.0(3) . . ?
C24 C23 C22 118.8(3) . . ?
C25 C24 C23 117.8(3) . . ?
C25 C24 C29 118.9(4) . . ?
C29 C24 C23 123.2(4) . . ?
O3 C25 C24 121.9(3) . . ?
O3 C25 C26 116.3(4) . . ?
C26 C25 C24 121.8(3) . . ?
C25 C26 H26 120.9 . . ?
C27 C26 C25 118.2(5) . . ?
C27 C26 H26 120.9 . . ?
C26 C27 H27 119.5 . . ?
C26 C27 C28 120.9(5) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.4(4) . . ?
C29 C28 H28 119.8 . . ?
C24 C29 H29 120.1 . . ?
C28 C29 C24 119.7(5) . . ?
C28 C29 H29 120.1 . . ?
O3 C30 C31 110.7(3) . . ?
O3 C30 C22 120.8(3) . . ?
C22 C30 C31 128.5(3) . . ?
C32 C31 C30 121.1(4) . . ?
C36 C31 C30 121.2(4) . . ?
C36 C31 C32 117.7(4) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.7(6) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.3(5) . . ?
C34 C33 H33 119.3 . . ?
C33 C34 H34 120.5 . . ?
C35 C34 C33 119.1(4) . . ?
C35 C34 H34 120.5 . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 120.9(5) . . ?
C36 C35 H35 119.5 . . ?
C31 C36 H36 119.4 . . ?
C35 C36 C31 121.3(5) . . ?
C35 C36 H36 119.4 . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.2(4) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.8(4) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.8(4) . . ?
C13 C12 H12 119.6 . . ?
N3 C13 C12 118.2(4) . . ?
N3 C13 C14 121.0(3) . . ?
C12 C13 C14 120.9(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C16 H16A 109.7 . . ?
N4 C16 H16B 109.7 . . ?
C15 C16 N4 109.78(18) . . ?
C15 C16 H16A 109.7 . . ?
C15 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
N4 C17 H17A 108.8 . . ?
N4 C17 H17B 108.8 . . ?
N4 C17 C18 113.9(2) . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
C17 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 C17 111.5(3) . . ?
C19 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C20 C19 C18 110.7(3) . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C19 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
C19 C20 C21 111.6(3) . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
N4 C21 C20 114.7(2) . . ?
N4 C21 H21A 108.6 . . ?
N4 C21 H21B 108.6 . . ?
C20 C21 H21A 108.6 . . ?
C20 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
O1 C22 C23 116.3(3) . . ?
O1 C22 C30 125.3(3) . . ?
C30 C22 C23 118.4(3) . . ?
C22A O1A Ni1 115.1(5) . . ?
C23A O2A Ni1 109.1(5) . . ?
C25A O3A C30A 121.3(9) . . ?
O2A C23A C24A 122.7(6) . . ?
O2A C23A C22A 118.1(6) . . ?
C24A C23A C22A 119.1(6) . . ?
C25A C24A C23A 118.3(6) . . ?
C25A C24A C29A 118.2(9) . . ?
C29A C24A C23A 123.5(8) . . ?
O3A C25A C24A 122.1(7) . . ?
O3A C25A C26A 116.8(8) . . ?
C26A C25A C24A 121.1(8) . . ?
C25A C26A H26A 120.5 . . ?
C27A C26A C25A 119.1(11) . . ?
C27A C26A H26A 120.5 . . ?
C26A C27A H27A 119.2 . . ?
C26A C27A C28A 121.6(11) . . ?
C28A C27A H27A 119.2 . . ?
C27A C28A H28A 121.2 . . ?
C29A C28A C27A 117.6(11) . . ?
C29A C28A H28A 121.2 . . ?
C24A C29A H29A 118.9 . . ?
C28A C29A C24A 122.3(13) . . ?
C28A C29A H29A 118.9 . . ?
O3A C30A C31A 111.2(7) . . ?
O3A C30A C22A 122.3(8) . . ?
C22A C30A C31A 126.3(7) . . ?
C32A C31A C30A 121.7(7) . . ?
C32A C31A C36A 115.3(8) . . ?
C36A C31A C30A 122.8(8) . . ?
C31A C32A H32A 118.9 . . ?
C33A C32A C31A 122.2(10) . . ?
C33A C32A H32A 118.9 . . ?
C32A C33A H33A 119.9 . . ?
C34A C33A C32A 120.2(9) . . ?
C34A C33A H33A 119.9 . . ?
C33A C34A H34A 120.4 . . ?
C35A C34A C33A 119.2(9) . . ?
C35A C34A H34A 120.4 . . ?
C34A C35A H35A 119.5 . . ?
C34A C35A C36A 121.1(12) . . ?
C36A C35A H35A 119.5 . . ?
C31A C36A H36A 119.0 . . ?
C35A C36A C31A 121.9(10) . . ?
C35A C36A H36A 119.0 . . ?
C9 C10A H10A 123.4 . . ?
C11A C10A C9 113.1(9) . . ?
C11A C10A H10A 123.4 . . ?
C10A C11A H11A 120.4 . . ?
C12A C11A C10A 119.2(9) . . ?
C12A C11A H11A 120.4 . . ?
C11A C12A H12A 119.9 . . ?
C11A C12A C13A 120.3(9) . . ?
C13A C12A H12A 119.9 . . ?
N3 C13A C12A 126.2(8) . . ?
N3 C13A C14A 113.5(8) . . ?
C12A C13A C14A 120.3(7) . . ?
C13A C14A H14D 109.5 . . ?
C13A C14A H14E 109.5 . . ?
C13A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
N4 C16A H16C 109.6 . . ?
N4 C16A H16D 109.6 . . ?
C15 C16A N4 110.3(5) . . ?
C15 C16A H16C 109.6 . . ?
C15 C16A H16D 109.6 . . ?
H16C C16A H16D 108.1 . . ?
N4 C17A H17C 109.3 . . ?
N4 C17A H17D 109.3 . . ?
N4 C17A C18A 111.5(7) . . ?
H17C C17A H17D 108.0 . . ?
C18A C17A H17C 109.3 . . ?
C18A C17A H17D 109.3 . . ?
C17A C18A H18C 109.5 . . ?
C17A C18A H18D 109.5 . . ?
H18C C18A H18D 108.1 . . ?
C19A C18A C17A 110.7(9) . . ?
C19A C18A H18C 109.5 . . ?
C19A C18A H18D 109.5 . . ?
C18A C19A H19C 109.7 . . ?
C18A C19A H19D 109.7 . . ?
H19C C19A H19D 108.2 . . ?
C20A C19A C18A 109.7(10) . . ?
C20A C19A H19C 109.7 . . ?
C20A C19A H19D 109.7 . . ?
C19A C20A H20C 109.8 . . ?
C19A C20A H20D 109.8 . . ?
C19A C20A C21A 109.5(9) . . ?
H20C C20A H20D 108.2 . . ?
C21A C20A H20C 109.8 . . ?
C21A C20A H20D 109.8 . . ?
N4 C21A C20A 113.7(7) . . ?
N4 C21A H21C 108.8 . . ?
N4 C21A H21D 108.8 . . ?
C20A C21A H21C 108.8 . . ?
C20A C21A H21D 108.8 . . ?
H21C C21A H21D 107.7 . . ?
O1A C22A C23A 116.5(7) . . ?
O1A C22A C30A 127.0(8) . . ?
C30A C22A C23A 116.4(7) . . ?
O5 Cl1 O4 109.35(11) . . ?
O5 Cl1 O6 109.39(12) . . ?
O5 Cl1 O7 109.52(10) . . ?
O6 Cl1 O4 109.86(9) . . ?
O7 Cl1 O4 109.50(10) . . ?
O7 Cl1 O6 109.21(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 N1 C2 C1 -26.3(3) . . . . ?
Ni1 N1 C2 C3 153.35(16) . . . . ?
Ni1 N1 C6 C5 -158.24(17) . . . . ?
Ni1 N1 C6 C7 20.3(2) . . . . ?
Ni1 N2 C7 C6 -39.6(2) . . . . ?
Ni1 N2 C8 C9 -25.71(19) . . . . ?
Ni1 N2 C15 C16 39.6(2) . . . . ?
Ni1 N2 C15 C16A -17.0(4) . . . . ?
Ni1 N3 C9 C8 -12.6(2) . . . . ?
Ni1 N3 C9 C10 170.1(4) . . . . ?
Ni1 N3 C9 C10A 170.3(11) . . . . ?
Ni1 N3 C13 C12 -169.9(3) . . . . ?
Ni1 N3 C13 C14 9.3(7) . . . . ?
Ni1 N3 C13A C12A -167.4(7) . . . . ?
Ni1 N3 C13A C14A 15.0(19) . . . . ?
Ni1 N4 C16 C15 41.4(2) . . . . ?
Ni1 N4 C17 C18 -178.6(2) . . . . ?
Ni1 N4 C21 C20 178.8(2) . . . . ?
Ni1 N4 C16A C15 -56.9(6) . . . . ?
Ni1 N4 C17A C18A 179.0(6) . . . . ?
Ni1 N4 C21A C20A -175.8(9) . . . . ?
Ni1 O1 C22 C23 -5.6(4) . . . . ?
Ni1 O1 C22 C30 174.2(3) . . . . ?
Ni1 O2 C23 C24 -164.6(2) . . . . ?
Ni1 O2 C23 C22 12.7(3) . . . . ?
Ni1 O1A C22A C23A 13.4(9) . . . . ?
Ni1 O1A C22A C30A -163.8(6) . . . . ?
Ni1 O2A C23A C24A 174.6(5) . . . . ?
Ni1 O2A C23A C22A -2.1(7) . . . . ?
N1 C2 C3 C4 0.9(3) . . . . ?
N1 C6 C7 N2 11.6(3) . . . . ?
N2 C8 C9 N3 26.8(3) . . . . ?
N2 C8 C9 C10 -156.1(5) . . . . ?
N2 C8 C9 C10A -155.3(9) . . . . ?
N2 C15 C16 N4 -56.4(2) . . . . ?
N2 C15 C16A N4 53.9(7) . . . . ?
N3 C9 C10 C11 2.0(9) . . . . ?
N3 C9 C10A C11A 2(2) . . . . ?
N4 C17 C18 C19 54.1(3) . . . . ?
N4 C17A C18A C19A 59.8(12) . . . . ?
C1 C2 C3 C4 -179.5(2) . . . . ?
C2 N1 C6 C5 3.5(3) . . . . ?
C2 N1 C6 C7 -177.92(19) . . . . ?
C2 C3 C4 C5 1.9(3) . . . . ?
C3 C4 C5 C6 -2.0(3) . . . . ?
C4 C5 C6 N1 -0.7(3) . . . . ?
C4 C5 C6 C7 -179.3(2) . . . . ?
C5 C6 C7 N2 -169.73(19) . . . . ?
C6 N1 C2 C1 176.83(19) . . . . ?
C6 N1 C2 C3 -3.5(3) . . . . ?
C7 N2 C8 C9 -142.39(17) . . . . ?
C7 N2 C15 C16 157.44(19) . . . . ?
C7 N2 C15 C16A 100.9(4) . . . . ?
C8 N2 C7 C6 77.4(2) . . . . ?
C8 N2 C15 C16 -78.6(2) . . . . ?
C8 N2 C15 C16A -135.2(4) . . . . ?
C8 C9 C10 C11 -175.0(5) . . . . ?
C8 C9 C10A C11A -175.2(10) . . . . ?
C9 N3 C13 C12 2.7(7) . . . . ?
C9 N3 C13 C14 -178.1(4) . . . . ?
C9 N3 C13A C12A -3.3(16) . . . . ?
C9 N3 C13A C14A 179.1(9) . . . . ?
C9 C10 C11 C12 0.1(10) . . . . ?
C9 C10A C11A C12A -2.5(19) . . . . ?
C15 N2 C7 C6 -157.69(18) . . . . ?
C15 N2 C8 C9 92.4(2) . . . . ?
O2 C23 C24 C25 -174.9(3) . . . . ?
O2 C23 C24 C29 7.7(5) . . . . ?
O2 C23 C22 O1 -5.7(4) . . . . ?
O2 C23 C22 C30 174.5(3) . . . . ?
O3 C25 C26 C27 -178.0(8) . . . . ?
O3 C30 C31 C32 -175.9(8) . . . . ?
O3 C30 C31 C36 4.0(7) . . . . ?
O3 C30 C22 O1 -177.8(5) . . . . ?
O3 C30 C22 C23 2.0(6) . . . . ?
C23 C24 C25 O3 -1.4(7) . . . . ?
C23 C24 C25 C26 179.8(4) . . . . ?
C23 C24 C29 C28 179.3(4) . . . . ?
C24 C23 C22 O1 171.7(3) . . . . ?
C24 C23 C22 C30 -8.1(4) . . . . ?
C24 C25 C26 C27 0.9(10) . . . . ?
C25 O3 C30 C31 -175.3(6) . . . . ?
C25 O3 C30 C22 4.7(11) . . . . ?
C25 C24 C29 C28 1.9(7) . . . . ?
C25 C26 C27 C28 1.6(14) . . . . ?
C26 C27 C28 C29 -2.3(13) . . . . ?
C27 C28 C29 C24 0.5(9) . . . . ?
C29 C24 C25 O3 176.2(6) . . . . ?
C29 C24 C25 C26 -2.6(6) . . . . ?
C30 O3 C25 C24 -5.0(11) . . . . ?
C30 O3 C25 C26 173.9(7) . . . . ?
C30 C31 C32 C33 179.9(7) . . . . ?
C30 C31 C36 C35 179.5(5) . . . . ?
C31 C30 C22 O1 2.2(5) . . . . ?
C31 C30 C22 C23 -178.1(3) . . . . ?
C31 C32 C33 C34 1.1(13) . . . . ?
C32 C31 C36 C35 -0.6(10) . . . . ?
C32 C33 C34 C35 -1.5(9) . . . . ?
C33 C34 C35 C36 0.8(9) . . . . ?
C34 C35 C36 C31 0.2(10) . . . . ?
C36 C31 C32 C33 -0.1(13) . . . . ?
C10 C11 C12 C13 -0.9(8) . . . . ?
C11 C12 C13 N3 -0.4(8) . . . . ?
C11 C12 C13 C14 -179.6(5) . . . . ?
C13 N3 C9 C8 173.8(4) . . . . ?
C13 N3 C9 C10 -3.5(6) . . . . ?
C16 N4 C17 C18 67.8(3) . . . . ?
C16 N4 C21 C20 -65.9(3) . . . . ?
C17 N4 C16 C15 160.40(19) . . . . ?
C17 N4 C21 C20 54.4(3) . . . . ?
C17 C18 C19 C20 -51.7(4) . . . . ?
C18 C19 C20 C21 51.7(4) . . . . ?
C19 C20 C21 N4 -55.0(4) . . . . ?
C21 N4 C16 C15 -79.2(2) . . . . ?
C21 N4 C17 C18 -54.0(3) . . . . ?
C22 C23 C24 C25 7.8(4) . . . . ?
C22 C23 C24 C29 -169.7(4) . . . . ?
C22 C30 C31 C32 4.1(8) . . . . ?
C22 C30 C31 C36 -175.9(5) . . . . ?
O2A C23A C24A C25A -175.0(6) . . . . ?
O2A C23A C24A C29A 6.8(18) . . . . ?
O2A C23A C22A O1A -7.2(10) . . . . ?
O2A C23A C22A C30A 170.3(6) . . . . ?
O3A C25A C26A C27A -179.6(16) . . . . ?
O3A C30A C31A C32A -170.8(14) . . . . ?
O3A C30A C31A C36A 4.1(15) . . . . ?
O3A C30A C22A O1A -174.0(13) . . . . ?
O3A C30A C22A C23A 8.8(15) . . . . ?
C23A C24A C25A O3A 1.4(15) . . . . ?
C23A C24A C25A C26A 179.8(10) . . . . ?
C23A C24A C29A C28A -179.1(16) . . . . ?
C24A C23A C22A O1A 176.1(6) . . . . ?
C24A C23A C22A C30A -6.4(10) . . . . ?
C24A C25A C26A C27A 2(2) . . . . ?
C25A O3A C30A C31A 170.0(15) . . . . ?
C25A O3A C30A C22A -6(3) . . . . ?
C25A C24A C29A C28A 3(3) . . . . ?
C25A C26A C27A C28A -3(2) . . . . ?
C26A C27A C28A C29A 3(2) . . . . ?
C27A C28A C29A C24A -3(3) . . . . ?
C29A C24A C25A O3A 179.7(19) . . . . ?
C29A C24A C25A C26A -1.9(19) . . . . ?
C30A O3A C25A C24A 1(3) . . . . ?
C30A O3A C25A C26A -177.8(16) . . . . ?
C30A C31A C32A C33A 172.5(10) . . . . ?
C30A C31A C36A C35A -173.8(16) . . . . ?
C31A C30A C22A O1A 10.3(13) . . . . ?
C31A C30A C22A C23A -166.8(6) . . . . ?
C31A C32A C33A C34A 1.5(18) . . . . ?
C32A C31A C36A C35A 1(2) . . . . ?
C32A C33A C34A C35A 1.2(18) . . . . ?
C33A C34A C35A C36A -3(3) . . . . ?
C34A C35A C36A C31A 1(3) . . . . ?
C36A C31A C32A C33A -2.8(18) . . . . ?
C10A C11A C12A C13A 0.4(19) . . . . ?
C11A C12A C13A N3 3(2) . . . . ?
C11A C12A C13A C14A -179.5(12) . . . . ?
C13A N3 C9 C8 177.8(8) . . . . ?
C13A N3 C9 C10A 0.7(13) . . . . ?
C16A N4 C17A C18A 64.1(10) . . . . ?
C16A N4 C21A C20A -75.8(11) . . . . ?
C17A N4 C16A C15 69.8(8) . . . . ?
C17A N4 C21A C20A 52.8(12) . . . . ?
C17A C18A C19A C20A -59.2(14) . . . . ?
C18A C19A C20A C21A 55.0(15) . . . . ?
C19A C20A C21A N4 -52.4(14) . . . . ?
C21A N4 C16A C15 -166.7(6) . . . . ?
C21A N4 C17A C18A -55.1(10) . . . . ?
C22A C23A C24A C25A 1.6(9) . . . . ?
C22A C23A C24A C29A -176.6(16) . . . . ?
C22A C30A C31A C32A 5.3(13) . . . . ?
C22A C30A C31A C36A -179.8(10) . . . . ?

_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder'
_olex2_submission_original_sample_id KSB_240727_SDc_KSKR38
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.316
_oxdiff_exptl_absorpt_empirical_full_min 0.793
