# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2024

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

data_kg_pk_584_0297_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2369838'
loop_
_audit_author_name
_audit_author_address
'Kaushik Ghosh'
;Indian Institute of Technology Roorkee
India
;
_audit_update_record             
;
2024-07-11 deposited with the CCDC.	2024-09-16 downloaded from the CCDC.
;
_audit_creation_date             2023-07-06
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12.5 H14.5 Cl N2.5 Ni0.5'
_chemical_formula_sum            'C12.50 H14.50 Cl N2.50 Ni0.50'
_chemical_formula_weight         264.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.0346(10)
_cell_length_b                   9.1005(4)
_cell_length_c                   14.6912(6)
_cell_angle_alpha                90
_cell_angle_beta                 118.8650(10)
_cell_angle_gamma                90
_cell_volume                     2580.0(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9080
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      28.332
_cell_measurement_theta_min      2.474
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.834
_exptl_absorpt_coefficient_mu    0.981
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0851 before and 0.0610 after correction. The Ratio of minimum to maximum transmission is 0.9429. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.047
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            54316
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.333
_diffrn_reflns_theta_min         2.111
_diffrn_ambient_temperature      101.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3025
_reflns_number_total             3182
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         3182
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0341
_refine_ls_restrained_S_all      1.143
_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)+(0.0217P)²+8.0638P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0854
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C11(H11), C12(H12)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.500000 0.45150(3) 0.750000 0.01187(10) Uani 1 2 d S T P . .
Cl1 Cl 0.58114(2) 0.56707(5) 0.72310(3) 0.01730(11) Uani 1 1 d . . . . .
N1 N 0.42410(8) 0.24765(17) 0.57424(12) 0.0146(3) Uani 1 1 d . . . . .
N2 N 0.500000 0.2357(2) 0.750000 0.0129(4) Uani 1 2 d S T P . .
N3 N 0.42980(8) 0.40021(17) 0.58922(12) 0.0128(3) Uani 1 1 d . . . . .
C1 C 0.37205(10) 0.1823(2) 0.47927(14) 0.0157(4) Uani 1 1 d . . . . .
C2 C 0.38636(12) 0.1524(2) 0.39937(15) 0.0219(4) Uani 1 1 d . . . . .
H2 H 0.430334 0.175908 0.406038 0.026 Uiso 1 1 calc R . . . .
C3 C 0.33511(14) 0.0872(3) 0.30856(17) 0.0317(5) Uani 1 1 d . . . . .
H3 H 0.344132 0.065503 0.252951 0.038 Uiso 1 1 calc R . . . .
C4 C 0.27101(14) 0.0540(3) 0.29979(17) 0.0348(6) Uani 1 1 d . . . . .
H4 H 0.236345 0.009499 0.237977 0.042 Uiso 1 1 calc R . . . .
C5 C 0.25705(12) 0.0849(3) 0.37957(19) 0.0324(5) Uani 1 1 d . . . . .
H5 H 0.212918 0.062336 0.372620 0.039 Uiso 1 1 calc R . . . .
C6 C 0.30786(11) 0.1494(2) 0.47044(17) 0.0223(4) Uani 1 1 d . . . . .
H6 H 0.298720 0.170675 0.525985 0.027 Uiso 1 1 calc R . . . .
C7 C 0.46120(9) 0.1621(2) 0.66145(14) 0.0142(3) Uani 1 1 d . . . . .
C8 C 0.39534(10) 0.4836(2) 0.51061(14) 0.0145(3) Uani 1 1 d . . . . .
H8 H 0.367633 0.440331 0.444314 0.017 Uiso 1 1 calc R . . . .
C9 C 0.39753(10) 0.6475(2) 0.52037(14) 0.0141(3) Uani 1 1 d . . . . .
H9 H 0.433038 0.675246 0.592578 0.017 Uiso 1 1 calc R . . . .
C10 C 0.41764(11) 0.7150(2) 0.44327(16) 0.0210(4) Uani 1 1 d . . . . .
H10A H 0.419562 0.822223 0.450422 0.031 Uiso 1 1 calc GR . . . .
H10B H 0.383065 0.688186 0.372287 0.031 Uiso 1 1 calc GR . . . .
H10C H 0.463180 0.677892 0.457711 0.031 Uiso 1 1 calc GR . . . .
C11 C 0.45950(11) 0.0089(2) 0.65787(15) 0.0191(4) Uani 1 1 d . . . . .
H11 H 0.431687 -0.042220 0.594775 0.023 Uiso 1 1 calc R . . . .
C12 C 0.500000 -0.0661(3) 0.750000 0.0204(6) Uani 1 2 d S T P . .
H12 H 0.500003 -0.170539 0.749999 0.025 Uiso 1 2 calc RS T P . .
C13 C 0.32634(11) 0.7024(2) 0.50026(17) 0.0220(4) Uani 1 1 d . . . . .
H13A H 0.326182 0.810038 0.501207 0.033 Uiso 1 1 calc GR . . . .
H13B H 0.316681 0.664828 0.554487 0.033 Uiso 1 1 calc GR . . . .
H13C H 0.290642 0.667318 0.432222 0.033 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 Cl1 2.2674(5) 2_656 ?
Ni1 Cl1 2.2674(5) . ?
Ni1 N2 1.964(2) . ?
Ni1 N3 2.1593(15) 2_656 ?
Ni1 N3 2.1593(15) . ?
N1 N3 1.402(2) . ?
N1 C1 1.439(2) . ?
N1 C7 1.380(2) . ?
N2 C7 1.341(2) 2_656 ?
N2 C7 1.341(2) . ?
N3 C8 1.281(2) . ?
C1 C2 1.381(3) . ?
C1 C6 1.389(3) . ?
C2 C3 1.398(3) . ?
C3 C4 1.388(4) . ?
C4 C5 1.377(4) . ?
C5 C6 1.392(3) . ?
C7 C11 1.396(3) . ?
C8 C9 1.497(3) . ?
C9 C10 1.530(3) . ?
C9 C13 1.533(3) . ?
C11 C12 1.389(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ni1 Cl1 124.73(3) 2_656 . ?
N2 Ni1 Cl1 117.636(14) . . ?
N2 Ni1 Cl1 117.636(14) . 2_656 ?
N2 Ni1 N3 77.52(4) . 2_656 ?
N2 Ni1 N3 77.52(4) . . ?
N3 Ni1 Cl1 96.80(4) . . ?
N3 Ni1 Cl1 96.80(4) 2_656 2_656 ?
N3 Ni1 Cl1 94.71(4) . 2_656 ?
N3 Ni1 Cl1 94.71(4) 2_656 . ?
N3 Ni1 N3 155.03(8) . 2_656 ?
N3 N1 C1 122.05(15) . . ?
C7 N1 N3 116.40(15) . . ?
C7 N1 C1 120.31(15) . . ?
C7 N2 Ni1 119.95(11) . . ?
C7 N2 Ni1 119.96(11) 2_656 . ?
C7 N2 C7 120.1(2) 2_656 . ?
N1 N3 Ni1 110.39(11) . . ?
C8 N3 Ni1 131.16(13) . . ?
C8 N3 N1 118.45(15) . . ?
C2 C1 N1 120.21(18) . . ?
C2 C1 C6 121.19(18) . . ?
C6 C1 N1 118.59(18) . . ?
C1 C2 C3 119.0(2) . . ?
C4 C3 C2 119.9(2) . . ?
C5 C4 C3 120.8(2) . . ?
C4 C5 C6 119.7(2) . . ?
C1 C6 C5 119.5(2) . . ?
N1 C7 C11 122.38(17) . . ?
N2 C7 N1 115.71(17) . . ?
N2 C7 C11 121.91(17) . . ?
N3 C8 C9 121.78(16) . . ?
C8 C9 C10 109.68(15) . . ?
C8 C9 C13 108.87(16) . . ?
C10 C9 C13 111.19(16) . . ?
C12 C11 C7 117.50(18) . . ?
C11 C12 C11 121.1(3) . 2_656 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_testrun_71_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2369839'
loop_
_audit_author_name
_audit_author_address
'Kaushik Ghosh'
;Indian Institute of Technology Roorkee
India
;
_audit_update_record             
;
2024-07-11 deposited with the CCDC.	2024-09-16 downloaded from the CCDC.
;
_audit_creation_date             2024-03-16
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H27 Cl2 N7 Ni'
_chemical_formula_sum            'C35 H27 Cl2 N7 Ni'
_chemical_formula_weight         675.24
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   22.7783(11)
_cell_length_b                   12.1608(6)
_cell_length_c                   26.3729(12)
_cell_angle_alpha                90
_cell_angle_beta                 114.322(2)
_cell_angle_gamma                90
_cell_volume                     6657.0(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      24.845
_cell_measurement_theta_min      2.317
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.923
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1347 before and 0.0734 after correction. The Ratio of minimum to maximum transmission is 0.9021. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.026
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0885
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            244773
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.358
_diffrn_reflns_theta_min         2.296
_diffrn_ambient_temperature      115.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Quest CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12775
_reflns_number_total             16576
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker Instrument Service vV6.2.16'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.203
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     823
_refine_ls_number_reflns         16576
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0515
_refine_ls_restrained_S_all      1.047
_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)+(0.0536P)²+10.6823P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1339
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
  C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
 C24(H24), C25(H25), C26(H26), C27(H27), C31(H31), C32(H32), C33(H33), C34(H34),
  C35(H35), C38(H38), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44),
 C46(H46), C47(H47), C48(H48), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55),
  C57(H57), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C66(H66),
 C67(H67), C68(H68), C69(H69), C70(H70)
;
_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 0.65007(2) 0.72601(3) 0.20343(2) 0.01573(8) Uani 1 1 d . . . . .
Ni2 Ni 0.34899(2) 0.53759(3) 0.29902(2) 0.01949(8) Uani 1 1 d . . . . .
Cl1 Cl 0.56891(3) 0.61138(6) 0.15453(3) 0.02480(14) Uani 1 1 d . . . . .
Cl2 Cl 0.75846(3) 0.73650(5) 0.26379(3) 0.01947(13) Uani 1 1 d . . . . .
Cl3 Cl 0.43087(3) 0.65431(6) 0.34265(3) 0.02909(16) Uani 1 1 d . . . . .
Cl4 Cl 0.23910(3) 0.52513(5) 0.24325(3) 0.02110(13) Uani 1 1 d . . . . .
N1 N 0.67258(12) 0.39853(19) 0.29226(10) 0.0230(5) Uani 1 1 d . . . . .
H1 H 0.6924(16) 0.351(3) 0.2811(14) 0.034 Uiso 1 1 d R . . . .
N2 N 0.37460(11) 0.50443(18) 0.23227(10) 0.0218(5) Uani 1 1 d . . . . .
N3 N 0.71908(12) 0.4282(2) 0.14302(10) 0.0245(5) Uani 1 1 d . . . . .
H3 H 0.7335(17) 0.374(3) 0.1643(15) 0.037 Uiso 1 1 d R . . . .
N4 N 0.62303(11) 0.74520(17) 0.27018(9) 0.0181(4) Uani 1 1 d . . . . .
N5 N 0.63030(11) 0.88181(17) 0.19838(9) 0.0174(4) Uani 1 1 d . . . . .
N6 N 0.60904(11) 0.85576(17) 0.27502(9) 0.0199(5) Uani 1 1 d . . . . .
N7 N 0.66647(11) 0.77106(17) 0.13313(9) 0.0186(4) Uani 1 1 d . . . . .
N8 N 0.65630(12) 0.88417(18) 0.12321(9) 0.0211(5) Uani 1 1 d . . . . .
N9 N 0.27389(12) 0.8518(2) 0.35381(10) 0.0264(5) Uani 1 1 d . . . . .
H9A H 0.2696(17) 0.906(3) 0.3301(15) 0.040 Uiso 1 1 d R . . . .
N10 N 0.33155(11) 0.50681(18) 0.37088(9) 0.0217(5) Uani 1 1 d . . . . .
N11 N 0.37151(11) 0.38368(18) 0.31089(10) 0.0219(5) Uani 1 1 d . . . . .
N12 N 0.34523(12) 0.39563(19) 0.38609(10) 0.0266(5) Uani 1 1 d . . . . .
N13 N 0.39491(12) 0.39541(18) 0.23431(10) 0.0252(5) Uani 1 1 d . . . . .
N14 N 0.31591(12) 0.84308(19) 0.20213(10) 0.0213(5) Uani 1 1 d . . . . .
H14 H 0.2932(16) 0.888(3) 0.2098(14) 0.032 Uiso 1 1 d R . . . .
C1 C 0.60738(12) 0.4738(2) 0.32754(11) 0.0190(5) Uani 1 1 d . . . . .
C2 C 0.63392(13) 0.3743(2) 0.31950(11) 0.0203(5) Uani 1 1 d . . . . .
C3 C 0.62057(14) 0.2734(2) 0.33785(12) 0.0255(6) Uani 1 1 d . . . . .
H3A H 0.639715 0.207015 0.333078 0.031 Uiso 1 1 calc R . . . .
C4 C 0.57863(15) 0.2745(2) 0.36303(14) 0.0314(7) Uani 1 1 d . . . . .
H4 H 0.568652 0.207335 0.376117 0.038 Uiso 1 1 calc R . . . .
C5 C 0.54998(15) 0.3723(3) 0.37004(13) 0.0305(7) Uani 1 1 d . . . . .
H5 H 0.520441 0.369608 0.387016 0.037 Uiso 1 1 calc R . . . .
C6 C 0.56392(13) 0.4720(2) 0.35274(12) 0.0234(6) Uani 1 1 d . . . . .
H6 H 0.544542 0.537863 0.357779 0.028 Uiso 1 1 calc R . . . .
C7 C 0.63173(13) 0.5596(2) 0.30373(11) 0.0208(5) Uani 1 1 d . . . . .
C8 C 0.67143(14) 0.5084(2) 0.28314(12) 0.0246(6) Uani 1 1 d . . . . .
H8 H 0.694554 0.544754 0.265202 0.030 Uiso 1 1 calc R . . . .
C9 C 0.61540(13) 0.6742(2) 0.30316(11) 0.0213(5) Uani 1 1 d . . . . .
H9 H 0.598108 0.698589 0.328407 0.026 Uiso 1 1 calc R . . . .
C10 C 0.61184(12) 0.9271(2) 0.23553(10) 0.0174(5) Uani 1 1 d . . . . .
C11 C 0.59630(13) 1.0385(2) 0.23311(11) 0.0192(5) Uani 1 1 d . . . . .
H11 H 0.582942 1.071150 0.259354 0.023 Uiso 1 1 calc R . . . .
C12 C 0.60126(13) 1.0992(2) 0.19080(11) 0.0214(5) Uani 1 1 d . . . . .
H12 H 0.591254 1.175384 0.188236 0.026 Uiso 1 1 calc R . . . .
C13 C 0.62034(13) 1.0529(2) 0.15182(11) 0.0212(5) Uani 1 1 d . . . . .
H13 H 0.623209 1.095410 0.122699 0.025 Uiso 1 1 calc R . . . .
C14 C 0.63502(12) 0.9415(2) 0.15747(11) 0.0185(5) Uani 1 1 d . . . . .
C15 C 0.58488(13) 0.8921(2) 0.31496(11) 0.0187(5) Uani 1 1 d . . . . .
C16 C 0.62598(14) 0.9490(2) 0.36214(11) 0.0229(6) Uani 1 1 d . . . . .
H16 H 0.669723 0.961318 0.368785 0.027 Uiso 1 1 calc R . . . .
C17 C 0.60158(14) 0.9872(2) 0.39922(12) 0.0262(6) Uani 1 1 d . . . . .
H17 H 0.628713 1.026528 0.431496 0.031 Uiso 1 1 calc R . . . .
C18 C 0.53816(15) 0.9682(2) 0.38934(12) 0.0254(6) Uani 1 1 d . . . . .
H18 H 0.521777 0.995147 0.414764 0.031 Uiso 1 1 calc R . . . .
C19 C 0.49806(14) 0.9101(2) 0.34277(12) 0.0239(6) Uani 1 1 d . . . . .
H19 H 0.454608 0.896328 0.336666 0.029 Uiso 1 1 calc R . . . .
C20 C 0.52145(13) 0.8722(2) 0.30501(11) 0.0205(5) Uani 1 1 d . . . . .
H20 H 0.494132 0.833067 0.272720 0.025 Uiso 1 1 calc R . . . .
C21 C 0.65699(14) 0.9336(2) 0.07398(11) 0.0213(5) Uani 1 1 d . . . . .
C22 C 0.60004(15) 0.9449(3) 0.02715(12) 0.0286(6) Uani 1 1 d . . . . .
H22 H 0.560491 0.919959 0.027103 0.034 Uiso 1 1 calc R . . . .
C23 C 0.60179(17) 0.9936(3) -0.02005(12) 0.0352(7) Uani 1 1 d . . . . .
H23 H 0.562965 1.002342 -0.052509 0.042 Uiso 1 1 calc R . . . .
C24 C 0.65901(16) 1.0293(2) -0.02021(12) 0.0300(7) Uani 1 1 d . . . . .
H24 H 0.659539 1.062811 -0.052557 0.036 Uiso 1 1 calc R . . . .
C25 C 0.71547(16) 1.0163(2) 0.02652(13) 0.0298(7) Uani 1 1 d . . . . .
H25 H 0.755110 1.039840 0.026244 0.036 Uiso 1 1 calc R . . . .
C26 C 0.71461(15) 0.9689(2) 0.07410(12) 0.0251(6) Uani 1 1 d . . . . .
H26 H 0.753489 0.960714 0.106555 0.030 Uiso 1 1 calc R . . . .
C27 C 0.67390(13) 0.7105(2) 0.09619(11) 0.0216(5) Uani 1 1 d . . . . .
H27 H 0.670757 0.743219 0.062459 0.026 Uiso 1 1 calc R . . . .
C28 C 0.68687(14) 0.5940(2) 0.10460(11) 0.0210(5) Uani 1 1 d . . . . .
C29 C 0.66206(14) 0.5123(2) 0.06129(12) 0.0248(6) Uani 1 1 d . . . . .
C30 C 0.68308(14) 0.4097(2) 0.08700(12) 0.0253(6) Uani 1 1 d . . . . .
C31 C 0.72099(13) 0.5384(2) 0.15370(11) 0.0215(5) Uani 1 1 d . . . . .
H31 H 0.742386 0.571583 0.189245 0.026 Uiso 1 1 calc R . . . .
C32 C 0.62215(16) 0.5169(3) 0.00436(12) 0.0320(7) Uani 1 1 d . . . . .
H32 H 0.605982 0.585214 -0.013353 0.038 Uiso 1 1 calc R . . . .
C33 C 0.60683(18) 0.4199(3) -0.02546(14) 0.0415(8) Uani 1 1 d . . . . .
H33 H 0.580235 0.421735 -0.064222 0.050 Uiso 1 1 calc R . . . .
C34 C 0.62998(19) 0.3184(3) 0.00065(16) 0.0457(9) Uani 1 1 d . . . . .
H34 H 0.619060 0.253063 -0.021014 0.055 Uiso 1 1 calc R . . . .
C35 C 0.66793(17) 0.3113(3) 0.05661(15) 0.0370(8) Uani 1 1 d . . . . .
H35 H 0.683315 0.242430 0.074069 0.044 Uiso 1 1 calc R . . . .
C36 C 0.28458(13) 0.7542(2) 0.42982(11) 0.0233(6) Uani 1 1 d . . . . .
C37 C 0.27107(14) 0.8591(2) 0.40500(12) 0.0246(6) Uani 1 1 d . . . . .
C38 C 0.25663(15) 0.9501(2) 0.43023(12) 0.0287(6) Uani 1 1 d . . . . .
H38 H 0.247870 1.020121 0.412755 0.034 Uiso 1 1 calc R . . . .
C39 C 0.25566(15) 0.9336(3) 0.48149(13) 0.0319(7) Uani 1 1 d . . . . .
H39 H 0.245650 0.993173 0.499832 0.038 Uiso 1 1 calc R . . . .
C40 C 0.26933(15) 0.8294(3) 0.50713(13) 0.0317(7) Uani 1 1 d . . . . .
H40 H 0.268397 0.820298 0.542563 0.038 Uiso 1 1 calc R . . . .
C41 C 0.28394(14) 0.7409(3) 0.48226(12) 0.0274(6) Uani 1 1 d . . . . .
H41 H 0.293491 0.671454 0.500389 0.033 Uiso 1 1 calc R . . . .
C42 C 0.29613(14) 0.6829(2) 0.39116(11) 0.0239(6) Uani 1 1 d . . . . .
C43 C 0.28872(14) 0.7470(2) 0.34568(12) 0.0263(6) Uani 1 1 d . . . . .
H43 H 0.293320 0.721448 0.313462 0.032 Uiso 1 1 calc R . . . .
C44 C 0.31343(14) 0.5679(2) 0.40198(11) 0.0245(6) Uani 1 1 d . . . . .
H44 H 0.311322 0.535242 0.433923 0.029 Uiso 1 1 calc R . . . .
C45 C 0.36716(13) 0.3316(2) 0.35417(11) 0.0225(6) Uani 1 1 d . . . . .
C46 C 0.38291(14) 0.2213(2) 0.36458(12) 0.0263(6) Uani 1 1 d . . . . .
H46 H 0.379317 0.183878 0.394800 0.032 Uiso 1 1 calc R . . . .
C47 C 0.40413(14) 0.1683(2) 0.32877(12) 0.0266(6) Uani 1 1 d . . . . .
H47 H 0.415050 0.092523 0.334728 0.032 Uiso 1 1 calc R . . . .
C48 C 0.41006(14) 0.2211(2) 0.28469(12) 0.0246(6) Uani 1 1 d . . . . .
H48 H 0.425473 0.183790 0.260936 0.030 Uiso 1 1 calc R . . . .
C49 C 0.39241(13) 0.3314(2) 0.27672(11) 0.0219(6) Uani 1 1 d . . . . .
C50 C 0.34521(15) 0.3529(2) 0.43697(11) 0.0269(6) Uani 1 1 d . . . . .
C51 C 0.29112(17) 0.3039(3) 0.43703(13) 0.0327(7) Uani 1 1 d . . . . .
H51 H 0.253023 0.299951 0.403592 0.039 Uiso 1 1 calc R . . . .
C52 C 0.2919(2) 0.2600(3) 0.48597(16) 0.0492(10) Uani 1 1 d . . . . .
H52 H 0.254679 0.224662 0.485994 0.059 Uiso 1 1 calc R . . . .
C53 C 0.3465(3) 0.2681(3) 0.53395(16) 0.0569(12) Uani 1 1 d . . . . .
H53 H 0.346571 0.239257 0.567474 0.068 Uiso 1 1 calc R . . . .
C54 C 0.4011(2) 0.3167(4) 0.53487(14) 0.0572(12) Uani 1 1 d . . . . .
H54 H 0.438991 0.320037 0.568477 0.069 Uiso 1 1 calc R . . . .
C55 C 0.40050(18) 0.3617(3) 0.48551(14) 0.0409(8) Uani 1 1 d . . . . .
H55 H 0.437549 0.397709 0.485573 0.049 Uiso 1 1 calc R . . . .
C56 C 0.41803(14) 0.3538(2) 0.19461(12) 0.0230(6) Uani 1 1 d . . . . .
C57 C 0.47693(14) 0.3874(2) 0.19688(13) 0.0277(6) Uani 1 1 d . . . . .
H57 H 0.504047 0.433734 0.226155 0.033 Uiso 1 1 calc R . . . .
C58 C 0.49605(15) 0.3527(2) 0.15601(14) 0.0313(7) Uani 1 1 d . . . . .
H58 H 0.535976 0.376904 0.156604 0.038 Uiso 1 1 calc R . . . .
C59 C 0.45710(17) 0.2828(2) 0.11425(13) 0.0323(7) Uani 1 1 d . . . . .
H59 H 0.470495 0.258775 0.086388 0.039 Uiso 1 1 calc R . . . .
C60 C 0.39909(15) 0.2480(2) 0.11303(12) 0.0298(7) Uani 1 1 d . . . . .
H60 H 0.372697 0.199462 0.084529 0.036 Uiso 1 1 calc R . . . .
C61 C 0.37900(14) 0.2835(2) 0.15319(13) 0.0258(6) Uani 1 1 d . . . . .
H61 H 0.338860 0.259792 0.152337 0.031 Uiso 1 1 calc R . . . .
C62 C 0.37692(14) 0.5688(2) 0.19428(12) 0.0228(6) Uani 1 1 d . . . . .
H62 H 0.391523 0.540566 0.167914 0.027 Uiso 1 1 calc R . . . .
C63 C 0.35787(13) 0.6827(2) 0.19083(11) 0.0210(5) Uani 1 1 d . . . . .
C64 C 0.39009(13) 0.7716(2) 0.17585(10) 0.0191(5) Uani 1 1 d . . . . .
C65 C 0.36317(13) 0.8697(2) 0.18465(11) 0.0199(5) Uani 1 1 d . . . . .
C66 C 0.31299(14) 0.7317(2) 0.20638(12) 0.0230(6) Uani 1 1 d . . . . .
H66 H 0.284456 0.693551 0.218217 0.028 Uiso 1 1 calc R . . . .
C67 C 0.44032(13) 0.7753(2) 0.15885(11) 0.0215(5) Uani 1 1 d . . . . .
H67 H 0.458847 0.709660 0.152460 0.026 Uiso 1 1 calc R . . . .
C68 C 0.46252(13) 0.8774(2) 0.15151(11) 0.0243(6) Uani 1 1 d . . . . .
H68 H 0.496549 0.881667 0.139614 0.029 Uiso 1 1 calc R . . . .
C69 C 0.43569(14) 0.9747(2) 0.16131(12) 0.0269(6) Uani 1 1 d . . . . .
H69 H 0.452563 1.043453 0.156565 0.032 Uiso 1 1 calc R . . . .
C70 C 0.38577(14) 0.9730(2) 0.17756(11) 0.0220(6) Uani 1 1 d . . . . .
H70 H 0.367352 1.038940 0.183728 0.026 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 Cl1 2.2495(7) . ?
Ni1 Cl2 2.3256(7) . ?
Ni1 N4 2.104(2) . ?
Ni1 N5 1.939(2) . ?
Ni1 N7 2.109(2) . ?
Ni2 Cl3 2.2470(8) . ?
Ni2 Cl4 2.3280(7) . ?
Ni2 N2 2.109(2) . ?
Ni2 N10 2.124(2) . ?
Ni2 N11 1.932(2) . ?
N1 C2 1.378(4) . ?
N1 C8 1.355(4) . ?
N2 N13 1.398(3) . ?
N2 C62 1.290(4) . ?
N3 C30 1.381(4) . ?
N3 C31 1.367(4) . ?
N4 N6 1.400(3) . ?
N4 C9 1.287(3) . ?
N5 C10 1.334(3) . ?
N5 C14 1.341(3) . ?
N6 C10 1.377(3) . ?
N6 C15 1.444(3) . ?
N7 N8 1.401(3) . ?
N7 C27 1.287(3) . ?
N8 C14 1.378(3) . ?
N8 C21 1.436(3) . ?
N9 C37 1.381(4) . ?
N9 C43 1.359(4) . ?
N10 N12 1.408(3) . ?
N10 C44 1.293(4) . ?
N11 C45 1.344(3) . ?
N11 C49 1.340(4) . ?
N12 C45 1.382(4) . ?
N12 C50 1.439(4) . ?
N13 C49 1.383(4) . ?
N13 C56 1.444(4) . ?
N14 C65 1.373(3) . ?
N14 C66 1.363(3) . ?
C1 C2 1.407(4) . ?
C1 C6 1.402(4) . ?
C1 C7 1.441(4) . ?
C2 C3 1.398(4) . ?
C3 C4 1.370(4) . ?
C4 C5 1.405(4) . ?
C5 C6 1.378(4) . ?
C7 C8 1.380(4) . ?
C7 C9 1.441(4) . ?
C10 C11 1.395(4) . ?
C11 C12 1.380(4) . ?
C12 C13 1.390(4) . ?
C13 C14 1.389(4) . ?
C15 C16 1.394(4) . ?
C15 C20 1.379(4) . ?
C16 C17 1.389(4) . ?
C17 C18 1.378(4) . ?
C18 C19 1.385(4) . ?
C19 C20 1.388(4) . ?
C21 C22 1.381(4) . ?
C21 C26 1.380(4) . ?
C22 C23 1.394(4) . ?
C23 C24 1.375(5) . ?
C24 C25 1.376(4) . ?
C25 C26 1.389(4) . ?
C27 C28 1.445(4) . ?
C28 C29 1.443(4) . ?
C28 C31 1.382(4) . ?
C29 C30 1.407(4) . ?
C29 C32 1.400(4) . ?
C30 C35 1.402(4) . ?
C32 C33 1.381(4) . ?
C33 C34 1.406(5) . ?
C34 C35 1.372(5) . ?
C36 C37 1.409(4) . ?
C36 C41 1.398(4) . ?
C36 C42 1.442(4) . ?
C37 C38 1.398(4) . ?
C38 C39 1.376(4) . ?
C39 C40 1.409(5) . ?
C40 C41 1.371(4) . ?
C42 C43 1.381(4) . ?
C42 C44 1.450(4) . ?
C45 C46 1.387(4) . ?
C46 C47 1.384(4) . ?
C47 C48 1.383(4) . ?
C48 C49 1.392(4) . ?
C50 C51 1.369(5) . ?
C50 C55 1.381(4) . ?
C51 C52 1.390(4) . ?
C52 C53 1.364(6) . ?
C53 C54 1.369(7) . ?
C54 C55 1.407(6) . ?
C56 C57 1.380(4) . ?
C56 C61 1.384(4) . ?
C57 C58 1.384(4) . ?
C58 C59 1.385(5) . ?
C59 C60 1.375(5) . ?
C60 C61 1.384(4) . ?
C62 C63 1.443(4) . ?
C63 C64 1.449(4) . ?
C63 C66 1.384(4) . ?
C64 C65 1.404(4) . ?
C64 C67 1.391(4) . ?
C65 C70 1.398(4) . ?
C67 C68 1.384(4) . ?
C68 C69 1.404(4) . ?
C69 C70 1.371(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ni1 Cl2 144.74(3) . . ?
N4 Ni1 Cl1 95.38(6) . . ?
N4 Ni1 Cl2 90.88(6) . . ?
N4 Ni1 N7 157.78(8) . . ?
N5 Ni1 Cl1 116.96(7) . . ?
N5 Ni1 Cl2 98.30(7) . . ?
N5 Ni1 N4 79.01(9) . . ?
N5 Ni1 N7 78.81(9) . . ?
N7 Ni1 Cl1 93.34(6) . . ?
N7 Ni1 Cl2 93.72(6) . . ?
Cl3 Ni2 Cl4 144.52(3) . . ?
N2 Ni2 Cl3 95.26(7) . . ?
N2 Ni2 Cl4 93.17(7) . . ?
N2 Ni2 N10 158.27(9) . . ?
N10 Ni2 Cl3 94.31(7) . . ?
N10 Ni2 Cl4 90.27(7) . . ?
N11 Ni2 Cl3 114.84(7) . . ?
N11 Ni2 Cl4 100.60(7) . . ?
N11 Ni2 N2 78.68(9) . . ?
N11 Ni2 N10 79.60(9) . . ?
C8 N1 C2 109.5(2) . . ?
N13 N2 Ni2 110.49(17) . . ?
C62 N2 Ni2 130.26(19) . . ?
C62 N2 N13 119.1(2) . . ?
C31 N3 C30 109.5(2) . . ?
N6 N4 Ni1 109.82(15) . . ?
C9 N4 Ni1 131.19(18) . . ?
C9 N4 N6 118.9(2) . . ?
C10 N5 Ni1 119.18(17) . . ?
C10 N5 C14 121.4(2) . . ?
C14 N5 Ni1 119.39(17) . . ?
N4 N6 C15 122.0(2) . . ?
C10 N6 N4 117.0(2) . . ?
C10 N6 C15 120.6(2) . . ?
N8 N7 Ni1 110.10(15) . . ?
C27 N7 Ni1 130.01(18) . . ?
C27 N7 N8 118.9(2) . . ?
N7 N8 C21 121.1(2) . . ?
C14 N8 N7 116.7(2) . . ?
C14 N8 C21 121.3(2) . . ?
C43 N9 C37 109.2(2) . . ?
N12 N10 Ni2 108.81(16) . . ?
C44 N10 Ni2 133.67(19) . . ?
C44 N10 N12 117.5(2) . . ?
C45 N11 Ni2 119.11(19) . . ?
C49 N11 Ni2 119.63(18) . . ?
C49 N11 C45 121.2(2) . . ?
N10 N12 C50 121.8(2) . . ?
C45 N12 N10 117.4(2) . . ?
C45 N12 C50 120.2(2) . . ?
N2 N13 C56 121.2(2) . . ?
C49 N13 N2 116.2(2) . . ?
C49 N13 C56 122.6(2) . . ?
C66 N14 C65 109.5(2) . . ?
C2 C1 C7 106.9(2) . . ?
C6 C1 C2 119.3(2) . . ?
C6 C1 C7 133.8(2) . . ?
N1 C2 C1 107.5(2) . . ?
N1 C2 C3 130.2(3) . . ?
C3 C2 C1 122.3(3) . . ?
C4 C3 C2 117.0(3) . . ?
C3 C4 C5 121.8(3) . . ?
C6 C5 C4 121.2(3) . . ?
C5 C6 C1 118.4(3) . . ?
C8 C7 C1 106.1(2) . . ?
C8 C7 C9 129.9(2) . . ?
C9 C7 C1 124.1(2) . . ?
N1 C8 C7 110.1(2) . . ?
N4 C9 C7 123.3(2) . . ?
N5 C10 N6 115.0(2) . . ?
N5 C10 C11 121.2(2) . . ?
N6 C10 C11 123.8(2) . . ?
C12 C11 C10 116.9(2) . . ?
C11 C12 C13 122.4(2) . . ?
C14 C13 C12 116.8(2) . . ?
N5 C14 N8 114.9(2) . . ?
N5 C14 C13 121.3(2) . . ?
N8 C14 C13 123.9(2) . . ?
C16 C15 N6 119.0(2) . . ?
C20 C15 N6 119.5(2) . . ?
C20 C15 C16 121.5(2) . . ?
C17 C16 C15 118.6(3) . . ?
C18 C17 C16 120.2(3) . . ?
C17 C18 C19 120.7(3) . . ?
C18 C19 C20 119.9(3) . . ?
C15 C20 C19 119.1(2) . . ?
C22 C21 N8 119.6(3) . . ?
C26 C21 N8 119.5(2) . . ?
C26 C21 C22 120.9(2) . . ?
C21 C22 C23 118.6(3) . . ?
C24 C23 C22 120.8(3) . . ?
C23 C24 C25 119.9(3) . . ?
C24 C25 C26 120.1(3) . . ?
C21 C26 C25 119.7(3) . . ?
N7 C27 C28 121.8(2) . . ?
C29 C28 C27 124.4(2) . . ?
C31 C28 C27 128.6(3) . . ?
C31 C28 C29 106.9(2) . . ?
C30 C29 C28 106.6(2) . . ?
C32 C29 C28 133.7(3) . . ?
C32 C29 C30 119.6(3) . . ?
N3 C30 C29 107.8(2) . . ?
N3 C30 C35 130.4(3) . . ?
C35 C30 C29 121.8(3) . . ?
N3 C31 C28 109.2(2) . . ?
C33 C32 C29 118.5(3) . . ?
C32 C33 C34 121.0(3) . . ?
C35 C34 C33 121.7(3) . . ?
C34 C35 C30 117.3(3) . . ?
C37 C36 C42 106.5(2) . . ?
C41 C36 C37 118.4(3) . . ?
C41 C36 C42 135.1(3) . . ?
N9 C37 C36 107.9(2) . . ?
N9 C37 C38 129.1(3) . . ?
C38 C37 C36 123.0(3) . . ?
C39 C38 C37 117.0(3) . . ?
C38 C39 C40 120.9(3) . . ?
C41 C40 C39 121.7(3) . . ?
C40 C41 C36 119.0(3) . . ?
C36 C42 C44 123.7(3) . . ?
C43 C42 C36 106.4(2) . . ?
C43 C42 C44 129.9(3) . . ?
N9 C43 C42 110.0(3) . . ?
N10 C44 C42 124.1(3) . . ?
N11 C45 N12 115.1(2) . . ?
N11 C45 C46 121.3(3) . . ?
N12 C45 C46 123.6(3) . . ?
C47 C46 C45 116.7(3) . . ?
C48 C47 C46 122.7(3) . . ?
C47 C48 C49 116.9(3) . . ?
N11 C49 N13 114.9(2) . . ?
N11 C49 C48 121.1(3) . . ?
N13 C49 C48 124.0(3) . . ?
C51 C50 N12 120.3(3) . . ?
C51 C50 C55 120.7(3) . . ?
C55 C50 N12 119.0(3) . . ?
C50 C51 C52 120.1(3) . . ?
C53 C52 C51 119.4(4) . . ?
C52 C53 C54 121.5(3) . . ?
C53 C54 C55 119.3(4) . . ?
C50 C55 C54 119.0(4) . . ?
C57 C56 N13 120.2(3) . . ?
C57 C56 C61 120.9(3) . . ?
C61 C56 N13 118.8(3) . . ?
C56 C57 C58 119.2(3) . . ?
C57 C58 C59 120.2(3) . . ?
C60 C59 C58 120.1(3) . . ?
C59 C60 C61 120.2(3) . . ?
C56 C61 C60 119.3(3) . . ?
N2 C62 C63 121.6(2) . . ?
C62 C63 C64 124.0(2) . . ?
C66 C63 C62 129.4(2) . . ?
C66 C63 C64 106.2(2) . . ?
C65 C64 C63 106.5(2) . . ?
C67 C64 C63 133.5(2) . . ?
C67 C64 C65 119.9(2) . . ?
N14 C65 C64 108.1(2) . . ?
N14 C65 C70 129.8(2) . . ?
C70 C65 C64 122.1(2) . . ?
N14 C66 C63 109.7(2) . . ?
C68 C67 C64 118.1(3) . . ?
C67 C68 C69 121.2(3) . . ?
C70 C69 C68 121.7(3) . . ?
C69 C70 C65 117.0(3) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.984 0.000 234.5 66.4 ?
2 0.000 0.000 0.500 118.4 17.0 ?
3 0.500 -0.672 0.500 234.5 66.4 ?
4 0.500 0.500 1.000 118.4 17.0 ?


_olex2_submission_special_instructions 'No special instructions were received'
