# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

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

data_[2]
_database_code_depnum_ccdc_archive 'CCDC 2296999'
loop_
_audit_author_name
_audit_author_address
'Bappaditya Goswami'
;IISER Kolkata
India
;
_audit_update_record             
;
2023-09-24 deposited with the CCDC.	2024-05-23 downloaded from the CCDC.
;
_audit_creation_date             2023-09-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H28 N8 Ni'
_chemical_formula_sum            'C36 H28 N8 Ni'
_chemical_formula_weight         631.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Ni'
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'
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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.5648(3)
_cell_length_b                   11.4031(3)
_cell_length_c                   13.4514(3)
_cell_angle_alpha                103.656(2)
_cell_angle_beta                 103.321(2)
_cell_angle_gamma                98.778(2)
_cell_volume                     1495.16(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16769
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      66.0730
_cell_measurement_theta_min      3.4980
_exptl_absorpt_coefficient_mu    1.257
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear brownish black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            26354
_diffrn_reflns_theta_full        66.25
_diffrn_reflns_theta_max         66.25
_diffrn_reflns_theta_min         3.52
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00 102.00   1.00    2.00    --   26.33  57.00 -60.00  114
  2  ω      1.00  81.00   1.00    2.00    --   26.33 -99.00  30.00   80
  3  ω    -12.00 102.00   1.00    2.00    --   26.33  57.00  30.00  114
  4  ω    -12.00 102.00   1.00    2.00    --   26.33  57.00-180.00  114
  5  ω    -12.00 102.00   1.00    2.00    --   26.33  57.00-120.00  114
  6  ω     20.00 147.00   1.00    2.00    --   67.17  45.00 150.00  127
  7  ω     30.00 144.00   1.00    2.00    --   67.17  61.00-150.00  114
  8  ω    -19.00 155.00   1.00    2.00    --   67.17  15.00 -30.00  174
  9  ω     -4.00 109.00   1.00    2.00    --   67.17 -94.00 120.00  113
 10  ω    100.00 153.00   1.00    2.00    --   67.17 111.00  60.00   53
 11  ω     12.00 116.00   1.00    2.00    --   67.17-111.00 -90.00  104
 12  ω    100.00 153.00   1.00    2.00    --   67.17 111.00 -90.00   53
 13  ω     -9.00 104.00   1.00    2.00    --   67.17 -61.00   0.00  113
 14  ω    100.00 153.00   1.00    2.00    --   67.17 111.00  90.00   53
 15  ω    100.00 153.00   1.00    2.00    --   67.17 111.00-180.00   53
 16  ω     86.00 178.00   1.00    2.00    --  108.00 138.00 150.00   92
 17  ω     71.00 178.00   1.00    2.00    --  108.00  65.00-180.00  107
 18  ω     29.00 145.00   1.00    2.00    --  108.00 -65.00  90.00  116
 19  ω     58.00 178.00   1.00    2.00    --  108.00  43.00 -30.00  120
 20  ω     31.00 147.00   1.00    2.00    --  108.00 -54.00-150.00  116
 21  ω     21.00 178.00   1.00    2.00    --  108.00 -21.00  60.00  157
 22  ω     86.00 178.00   1.00    2.00    --  108.00 138.00   0.00   92
 23  ω     86.00 178.00   1.00    2.00    --  108.00 138.00  30.00   92
 24  ω     21.00 113.00   1.00    2.00    --  108.00-104.00 -90.00   92
 25  ω     23.00 151.00   1.00    2.00    --  108.00 -77.00-150.00  128
 26  ω     21.00 113.00   1.00    2.00    --  108.00-104.00  90.00   92
 27  ω     28.00 158.00   1.00    2.00    --  108.00 -43.00  60.00  130
 28  ω     19.00 158.00   1.00    2.00    --  108.00 -89.00 -90.00  139
 29  ω     31.00 147.00   1.00    2.00    --  108.00 -54.00 -30.00  116
 30  ω     86.00 178.00   1.00    2.00    --  108.00 138.00 120.00   92
 31  ω     21.00 113.00   1.00    2.00    --  108.00-104.00  60.00   92
 32  ω     19.00 178.00   1.00    2.00    --  108.00 -11.00-180.00  159
 33  ω     19.00 158.00   1.00    2.00    --  108.00 -89.00  90.00  139
 34  ω     69.00 178.00   1.00    2.00    --  108.00  54.00  90.00  109
 35  ω     71.00 178.00   1.00    2.00    --  108.00  65.00 -60.00  107
 36  ω     23.00 151.00   1.00    2.00    --  108.00 -77.00 -30.00  128
 37  ω     25.00 178.00   1.00    2.00    --  108.00 -32.00 -90.00  153
 38  ω     28.00 125.00   1.00    2.00    --  108.00-132.00 -99.57   97
 39  ω    -17.00 111.00   1.00    2.00    --   26.33  77.00  30.00  128
 40  ω    -50.00  64.00   1.00    2.00    --   26.33 -57.00-120.00  114
 41  ω    -17.00 111.00   1.00    2.00    --   26.33  77.00  90.00  128
 42  ω     57.00 121.00   1.00    2.00    --   26.33 178.00 -60.00   64
 43  ω    -50.00  64.00   1.00    2.00    --   26.33 -57.00 150.00  114
 44  ω     24.00 152.00   1.00    2.00    --   67.17  77.00 -30.00  128
 45  ω     24.00 152.00   1.00    2.00    --   67.17  77.00  30.00  128
 46  ω     30.00 144.00   1.00    2.00    --   67.17  61.00  30.00  114
 47  ω     24.00 152.00   1.00    2.00    --   67.17  77.00-120.00  128
 48  ω     24.00 152.00   1.00    2.00    --   67.17  77.00 150.00  128
 49  ω     24.00 152.00   1.00    2.00    --   67.17  77.00 -90.00  128
 50  ω     24.00 152.00   1.00    2.00    --   67.17  77.00 108.02  128
 51  ω     24.00 152.00   1.00    2.00    --   67.17  77.00 -60.00  128
 52  ω     24.00 152.00   1.00    2.00    --   67.17  77.00-150.00  128
 53  ω     30.00 144.00   1.00    2.00    --   67.17  61.00  90.00  114
 54  ω     65.00 149.00   1.00    2.00    --  108.00  77.00 120.00   84
 55  ω     58.00 178.00   1.00    2.00    --  108.00  43.00 -90.00  120
 56  ω     58.00 178.00   1.00    2.00    --  108.00  43.00  30.00  120
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0170078000
_diffrn_orient_matrix_UB_12      0.1412743000
_diffrn_orient_matrix_UB_13      0.0231974000
_diffrn_orient_matrix_UB_21      -0.1525910000
_diffrn_orient_matrix_UB_22      -0.0158747000
_diffrn_orient_matrix_UB_23      -0.0343927000
_diffrn_orient_matrix_UB_31      -0.0035986000
_diffrn_orient_matrix_UB_32      0.0095891000
_diffrn_orient_matrix_UB_33      0.1154485000
_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_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4929
_reflns_number_total             5224
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5224
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0312
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0431P)²+0.9499P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0863
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12A(H12A), C9A(H9A), C8A(H8A), C1A(H1A), C10(H10), C18A(H18A), C1(H1),
 C17A(H17A), C10A(H10A), C12(H12), C14A(H14A), C5A(H5A), C15A(H15A), C4A(H4A),
 C18(H18), C8(H8), C16A(H16A), C5(H5), C3A(H3A), C9(H9), C14(H14), C2A(H2A),
 C3(H3), C4(H4), C15(H15), C2(H2), C17(H17), C16(H16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.55719(2) 0.38489(2) 0.23886(2) 0.01584(9) Uani 1 1 d . . .
N3A N 0.63064(12) 0.50396(12) 0.37881(10) 0.0160(3) Uani 1 1 d . . .
N1 N 0.41101(12) 0.24958(12) 0.18763(10) 0.0182(3) Uani 1 1 d . . .
N2 N 0.30838(13) 0.24823(13) 0.10884(10) 0.0205(3) Uani 1 1 d . . .
N1A N 0.73588(12) 0.37146(12) 0.26422(10) 0.0170(3) Uani 1 1 d . . .
N2A N 0.82214(12) 0.43327(12) 0.35757(10) 0.0181(3) Uani 1 1 d . . .
N3 N 0.44165(12) 0.44289(12) 0.13431(10) 0.0180(3) Uani 1 1 d . . .
N4A N 0.37707(13) 0.66633(13) 0.42727(11) 0.0212(3) Uani 1 1 d . . .
N4 N 0.59012(14) 0.75620(13) 0.16084(12) 0.0257(3) Uani 1 1 d . . .
C6 C 0.39158(16) 0.14928(14) 0.23234(13) 0.0196(3) Uani 1 1 d . . .
C12A C 0.43403(15) 0.58337(15) 0.38759(12) 0.0182(3) Uani 1 1 d . . .
H12A H 0.3851 0.5191 0.3252 0.022 Uiso 1 1 calc R . .
C11A C 0.57438(15) 0.58548(14) 0.43677(12) 0.0175(3) Uani 1 1 d . . .
C6A C 0.79427(15) 0.30282(14) 0.19125(12) 0.0182(3) Uani 1 1 d . . .
C7 C 0.32696(15) 0.35534(15) 0.08045(13) 0.0200(3) Uani 1 1 d . . .
C13A C 0.24699(15) 0.66773(14) 0.37055(13) 0.0195(3) Uani 1 1 d . . .
C9A C 0.77917(16) 0.66552(15) 0.57662(13) 0.0211(3) Uani 1 1 d . . .
H9A H 0.8284 0.7196 0.6445 0.025 Uiso 1 1 calc R . .
C7A C 0.76281(14) 0.50689(14) 0.41877(12) 0.0170(3) Uani 1 1 d . . .
C8A C 0.83872(15) 0.58561(15) 0.51954(13) 0.0202(3) Uani 1 1 d . . .
H8A H 0.9292 0.5833 0.5473 0.024 Uiso 1 1 calc R . .
C1A C 0.71083(16) 0.20730(15) 0.10500(13) 0.0221(3) Uani 1 1 d . . .
H1A H 0.6181 0.1862 0.0983 0.026 Uiso 1 1 calc R . .
C10 C 0.35795(17) 0.57771(17) 0.03479(14) 0.0257(4) Uani 1 1 d . . .
H10 H 0.3697 0.6560 0.0209 0.031 Uiso 1 1 calc R . .
C11 C 0.45406(16) 0.55375(15) 0.11122(13) 0.0208(3) Uani 1 1 d . . .
C18A C 0.16075(17) 0.70910(15) 0.42868(14) 0.0237(4) Uani 1 1 d . . .
H18A H 0.1874 0.7293 0.5042 0.028 Uiso 1 1 calc R . .
C1 C 0.50270(17) 0.12731(16) 0.29789(14) 0.0240(4) Uani 1 1 d . . .
H1 H 0.5893 0.1730 0.3058 0.029 Uiso 1 1 calc R . .
C13 C 0.70058(17) 0.84875(15) 0.22940(14) 0.0248(4) Uani 1 1 d . . .
C17A C 0.03593(16) 0.72063(16) 0.37567(15) 0.0262(4) Uani 1 1 d . . .
H17A H -0.0234 0.7468 0.4154 0.031 Uiso 1 1 calc R . .
C10A C 0.64567(16) 0.66706(15) 0.53437(13) 0.0205(3) Uani 1 1 d . . .
H10A H 0.6043 0.7237 0.5724 0.025 Uiso 1 1 calc R . .
C12 C 0.57344(16) 0.64918(15) 0.17557(13) 0.0216(3) Uani 1 1 d . . .
H12 H 0.6383 0.6311 0.2282 0.026 Uiso 1 1 calc R . .
C14A C 0.20677(16) 0.64083(16) 0.25982(14) 0.0248(4) Uani 1 1 d . . .
H14A H 0.2648 0.6128 0.2195 0.030 Uiso 1 1 calc R . .
C5A C 0.93064(16) 0.33334(16) 0.20094(13) 0.0221(3) Uani 1 1 d . . .
H5A H 0.9878 0.3984 0.2594 0.026 Uiso 1 1 calc R . .
C15A C 0.08309(17) 0.65474(17) 0.20841(14) 0.0278(4) Uani 1 1 d . . .
H15A H 0.0566 0.6370 0.1330 0.033 Uiso 1 1 calc R . .
C4A C 0.98189(17) 0.26806(17) 0.12473(14) 0.0277(4) Uani 1 1 d . . .
H4A H 1.0747 0.2882 0.1315 0.033 Uiso 1 1 calc R . .
C18 C 0.77015(19) 0.92537(16) 0.18390(15) 0.0304(4) Uani 1 1 d . . .
H18 H 0.7452 0.9125 0.1090 0.036 Uiso 1 1 calc R . .
C8 C 0.22774(16) 0.37547(17) 0.00097(13) 0.0256(4) Uani 1 1 d . . .
H8 H 0.1502 0.3124 -0.0367 0.031 Uiso 1 1 calc R . .
C16A C -0.00283(16) 0.69475(16) 0.26710(15) 0.0276(4) Uani 1 1 d . . .
H16A H -0.0880 0.7040 0.2318 0.033 Uiso 1 1 calc R . .
C5 C 0.26393(17) 0.08010(15) 0.21919(14) 0.0254(4) Uani 1 1 d . . .
H5 H 0.1878 0.0936 0.1735 0.031 Uiso 1 1 calc R . .
C3A C 0.89885(19) 0.17329(17) 0.03830(14) 0.0300(4) Uani 1 1 d . . .
H3A H 0.9347 0.1295 -0.0140 0.036 Uiso 1 1 calc R . .
C9 C 0.24347(17) 0.48670(18) -0.02198(14) 0.0277(4) Uani 1 1 d . . .
H9 H 0.1773 0.5016 -0.0758 0.033 Uiso 1 1 calc R . .
C14 C 0.73541(17) 0.87008(16) 0.33960(15) 0.0271(4) Uani 1 1 d . . .
H14 H 0.6883 0.8179 0.3709 0.033 Uiso 1 1 calc R . .
C2A C 0.76382(18) 0.14319(17) 0.02894(14) 0.0278(4) Uani 1 1 d . . .
H2A H 0.7070 0.0783 -0.0299 0.033 Uiso 1 1 calc R . .
C3 C 0.3609(2) -0.02858(17) 0.33981(16) 0.0376(5) Uani 1 1 d . . .
H3 H 0.3502 -0.0889 0.3771 0.045 Uiso 1 1 calc R . .
C4 C 0.2502(2) -0.00783(17) 0.27336(16) 0.0343(4) Uani 1 1 d . . .
H4 H 0.1640 -0.0546 0.2650 0.041 Uiso 1 1 calc R . .
C15 C 0.83909(19) 0.96783(18) 0.40333(16) 0.0327(4) Uani 1 1 d . . .
H15 H 0.8620 0.9838 0.4786 0.039 Uiso 1 1 calc R . .
C2 C 0.4868(2) 0.03848(17) 0.35178(15) 0.0322(4) Uani 1 1 d . . .
H2 H 0.5626 0.0238 0.3969 0.039 Uiso 1 1 calc R . .
C17 C 0.87589(19) 1.02031(17) 0.24863(16) 0.0341(4) Uani 1 1 d . . .
H17 H 0.9257 1.0707 0.2176 0.041 Uiso 1 1 calc R . .
C16 C 0.90943(19) 1.04234(17) 0.35725(16) 0.0349(4) Uani 1 1 d . . .
H16 H 0.9810 1.1088 0.4010 0.042 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 N3A 1.9462(13) . ?
Ni1 N1 1.8764(13) . ?
Ni1 N1A 1.8762(13) . ?
Ni1 N3 1.9492(13) . ?
N3A C11A 1.366(2) . ?
N3A C7A 1.3679(19) . ?
N1 N2 1.3254(18) . ?
N1 C6 1.422(2) . ?
N2 C7 1.363(2) . ?
N1A N2A 1.3277(18) . ?
N1A C6A 1.421(2) . ?
N2A C7A 1.359(2) . ?
N3 C7 1.369(2) . ?
N3 C11 1.366(2) . ?
N4A C12A 1.275(2) . ?
N4A C13A 1.414(2) . ?
N4 C13 1.412(2) . ?
N4 C12 1.274(2) . ?
C6 C1 1.391(2) . ?
C6 C5 1.404(2) . ?
C12A H12A 0.9500 . ?
C12A C11A 1.472(2) . ?
C11A C10A 1.382(2) . ?
C6A C1A 1.396(2) . ?
C6A C5A 1.397(2) . ?
C7 C8 1.403(2) . ?
C13A C18A 1.396(2) . ?
C13A C14A 1.395(2) . ?
C9A H9A 0.9500 . ?
C9A C8A 1.372(2) . ?
C9A C10A 1.398(2) . ?
C7A C8A 1.411(2) . ?
C8A H8A 0.9500 . ?
C1A H1A 0.9500 . ?
C1A C2A 1.389(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.378(2) . ?
C10 C9 1.393(3) . ?
C11 C12 1.469(2) . ?
C18A H18A 0.9500 . ?
C18A C17A 1.389(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.389(2) . ?
C13 C18 1.394(3) . ?
C13 C14 1.394(3) . ?
C17A H17A 0.9500 . ?
C17A C16A 1.368(3) . ?
C10A H10A 0.9500 . ?
C12 H12 0.9500 . ?
C14A H14A 0.9500 . ?
C14A C15A 1.382(2) . ?
C5A H5A 0.9500 . ?
C5A C4A 1.384(2) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.393(3) . ?
C4A H4A 0.9500 . ?
C4A C3A 1.392(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.384(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.370(3) . ?
C16A H16A 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.381(3) . ?
C3A H3A 0.9500 . ?
C3A C2A 1.384(3) . ?
C9 H9 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.386(3) . ?
C2A H2A 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.388(3) . ?
C3 C2 1.383(3) . ?
C4 H4 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.388(3) . ?
C2 H2 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.373(3) . ?
C16 H16 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3A Ni1 N3 114.69(5) . . ?
N1 Ni1 N3A 130.84(6) . . ?
N1 Ni1 N3 80.51(6) . . ?
N1A Ni1 N3A 80.46(5) . . ?
N1A Ni1 N1 124.33(6) . . ?
N1A Ni1 N3 133.14(6) . . ?
C11A N3A Ni1 130.80(10) . . ?
C11A N3A C7A 117.97(13) . . ?
C7A N3A Ni1 111.11(10) . . ?
N2 N1 Ni1 119.69(10) . . ?
N2 N1 C6 114.14(12) . . ?
C6 N1 Ni1 125.88(10) . . ?
N1 N2 C7 110.49(12) . . ?
N2A N1A Ni1 119.58(10) . . ?
N2A N1A C6A 113.64(12) . . ?
C6A N1A Ni1 126.75(10) . . ?
N1A N2A C7A 110.35(12) . . ?
C7 N3 Ni1 111.07(10) . . ?
C11 N3 Ni1 131.34(11) . . ?
C11 N3 C7 117.52(13) . . ?
C12A N4A C13A 118.71(14) . . ?
C12 N4 C13 118.71(15) . . ?
C1 C6 N1 117.90(14) . . ?
C1 C6 C5 119.97(16) . . ?
C5 C6 N1 121.91(15) . . ?
N4A C12A H12A 119.4 . . ?
N4A C12A C11A 121.11(14) . . ?
C11A C12A H12A 119.4 . . ?
N3A C11A C12A 115.86(13) . . ?
N3A C11A C10A 122.11(14) . . ?
C10A C11A C12A 122.01(14) . . ?
C1A C6A N1A 118.40(14) . . ?
C1A C6A C5A 119.94(15) . . ?
C5A C6A N1A 121.57(14) . . ?
N2 C7 N3 118.13(14) . . ?
N2 C7 C8 120.02(14) . . ?
N3 C7 C8 121.81(15) . . ?
C18A C13A N4A 118.21(15) . . ?
C14A C13A N4A 122.37(14) . . ?
C14A C13A C18A 119.12(15) . . ?
C8A C9A H9A 120.1 . . ?
C8A C9A C10A 119.71(15) . . ?
C10A C9A H9A 120.1 . . ?
N3A C7A C8A 122.01(14) . . ?
N2A C7A N3A 118.27(13) . . ?
N2A C7A C8A 119.70(13) . . ?
C9A C8A C7A 118.67(14) . . ?
C9A C8A H8A 120.7 . . ?
C7A C8A H8A 120.7 . . ?
C6A C1A H1A 120.1 . . ?
C2A C1A C6A 119.78(15) . . ?
C2A C1A H1A 120.1 . . ?
C11 C10 H10 120.1 . . ?
C11 C10 C9 119.71(16) . . ?
C9 C10 H10 120.1 . . ?
N3 C11 C10 122.36(15) . . ?
N3 C11 C12 116.42(14) . . ?
C10 C11 C12 121.17(15) . . ?
C13A C18A H18A 120.1 . . ?
C17A C18A C13A 119.76(16) . . ?
C17A C18A H18A 120.1 . . ?
C6 C1 H1 120.1 . . ?
C2 C1 C6 119.88(16) . . ?
C2 C1 H1 120.1 . . ?
C18 C13 N4 117.61(16) . . ?
C18 C13 C14 119.97(16) . . ?
C14 C13 N4 122.28(16) . . ?
C18A C17A H17A 119.5 . . ?
C16A C17A C18A 120.91(16) . . ?
C16A C17A H17A 119.5 . . ?
C11A C10A C9A 119.42(15) . . ?
C11A C10A H10A 120.3 . . ?
C9A C10A H10A 120.3 . . ?
N4 C12 C11 120.10(15) . . ?
N4 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13A C14A H14A 119.8 . . ?
C15A C14A C13A 120.39(16) . . ?
C15A C14A H14A 119.8 . . ?
C6A C5A H5A 120.2 . . ?
C4A C5A C6A 119.53(16) . . ?
C4A C5A H5A 120.2 . . ?
C14A C15A H15A 120.0 . . ?
C14A C15A C16A 120.03(17) . . ?
C16A C15A H15A 120.0 . . ?
C5A C4A H4A 119.7 . . ?
C5A C4A C3A 120.67(16) . . ?
C3A C4A H4A 119.7 . . ?
C13 C18 H18 120.2 . . ?
C17 C18 C13 119.53(18) . . ?
C17 C18 H18 120.2 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.54(15) . . ?
C9 C8 H8 120.2 . . ?
C17A C16A C15A 119.78(15) . . ?
C17A C16A H16A 120.1 . . ?
C15A C16A H16A 120.1 . . ?
C6 C5 H5 120.4 . . ?
C4 C5 C6 119.29(17) . . ?
C4 C5 H5 120.4 . . ?
C4A C3A H3A 120.2 . . ?
C2A C3A C4A 119.68(16) . . ?
C2A C3A H3A 120.2 . . ?
C10 C9 H9 120.5 . . ?
C8 C9 C10 119.00(15) . . ?
C8 C9 H9 120.5 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.65(17) . . ?
C15 C14 H14 120.2 . . ?
C1A C2A H2A 119.8 . . ?
C3A C2A C1A 120.41(16) . . ?
C3A C2A H2A 119.8 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.05(17) . . ?
C5 C4 C3 120.70(17) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.01(18) . . ?
C16 C15 H15 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.10(18) . . ?
C3 C2 H2 120.0 . . ?
C18 C17 H17 119.7 . . ?
C16 C17 C18 120.57(18) . . ?
C16 C17 H17 119.7 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.23(17) . . ?
C17 C16 H16 119.9 . . ?

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 N3A C11A C12A 1.1(2) . . . . ?
Ni1 N3A C11A C10A -177.36(11) . . . . ?
Ni1 N3A C7A N2A 1.80(17) . . . . ?
Ni1 N3A C7A C8A -179.74(12) . . . . ?
Ni1 N1 N2 C7 -2.64(17) . . . . ?
Ni1 N1 C6 C1 -20.4(2) . . . . ?
Ni1 N1 C6 C5 154.24(12) . . . . ?
Ni1 N1A N2A C7A -4.75(16) . . . . ?
Ni1 N1A C6A C1A -20.8(2) . . . . ?
Ni1 N1A C6A C5A 155.60(12) . . . . ?
Ni1 N3 C7 N2 2.47(18) . . . . ?
Ni1 N3 C7 C8 179.95(13) . . . . ?
Ni1 N3 C11 C10 -178.29(12) . . . . ?
Ni1 N3 C11 C12 -0.8(2) . . . . ?
N3A Ni1 N1 N2 117.74(11) . . . . ?
N3A Ni1 N1 C6 -55.71(15) . . . . ?
N3A Ni1 N1A N2A 4.64(11) . . . . ?
N3A Ni1 N1A C6A -173.26(13) . . . . ?
N3A Ni1 N3 C7 -133.64(10) . . . . ?
N3A Ni1 N3 C11 43.00(15) . . . . ?
N3A C11A C10A C9A -1.0(2) . . . . ?
N3A C7A C8A C9A -3.1(2) . . . . ?
N1 Ni1 N3A C11A -59.77(15) . . . . ?
N1 Ni1 N3A C7A 124.38(10) . . . . ?
N1 Ni1 N1A N2A -128.85(11) . . . . ?
N1 Ni1 N1A C6A 53.25(14) . . . . ?
N1 Ni1 N3 C7 -2.88(10) . . . . ?
N1 Ni1 N3 C11 173.76(15) . . . . ?
N1 N2 C7 N3 -0.1(2) . . . . ?
N1 N2 C7 C8 -177.60(14) . . . . ?
N1 C6 C1 C2 173.57(15) . . . . ?
N1 C6 C5 C4 -173.40(15) . . . . ?
N2 N1 C6 C1 165.83(14) . . . . ?
N2 N1 C6 C5 -19.5(2) . . . . ?
N2 C7 C8 C9 175.64(15) . . . . ?
N1A Ni1 N3A C11A 172.60(14) . . . . ?
N1A Ni1 N3A C7A -3.25(10) . . . . ?
N1A Ni1 N1 N2 -133.29(11) . . . . ?
N1A Ni1 N1 C6 53.27(14) . . . . ?
N1A Ni1 N3 C7 125.94(11) . . . . ?
N1A Ni1 N3 C11 -57.42(17) . . . . ?
N1A N2A C7A N3A 1.67(19) . . . . ?
N1A N2A C7A C8A -176.84(13) . . . . ?
N1A C6A C1A C2A 176.29(15) . . . . ?
N1A C6A C5A C4A -176.54(15) . . . . ?
N2A N1A C6A C1A 161.17(14) . . . . ?
N2A N1A C6A C5A -22.4(2) . . . . ?
N2A C7A C8A C9A 175.36(14) . . . . ?
N3 Ni1 N3A C11A 39.29(15) . . . . ?
N3 Ni1 N3A C7A -136.56(10) . . . . ?
N3 Ni1 N1 N2 3.20(11) . . . . ?
N3 Ni1 N1 C6 -170.24(13) . . . . ?
N3 Ni1 N1A N2A 119.67(11) . . . . ?
N3 Ni1 N1A C6A -58.23(15) . . . . ?
N3 C7 C8 C9 -1.8(3) . . . . ?
N3 C11 C12 N4 -177.96(15) . . . . ?
N4A C12A C11A N3A -170.23(14) . . . . ?
N4A C12A C11A C10A 8.2(2) . . . . ?
N4A C13A C18A C17A 175.12(15) . . . . ?
N4A C13A C14A C15A -173.80(16) . . . . ?
N4 C13 C18 C17 177.54(16) . . . . ?
N4 C13 C14 C15 -175.47(16) . . . . ?
C6 N1 N2 C7 171.54(13) . . . . ?
C6 C1 C2 C3 0.4(3) . . . . ?
C6 C5 C4 C3 -0.3(3) . . . . ?
C12A N4A C13A C18A 148.18(16) . . . . ?
C12A N4A C13A C14A -38.1(2) . . . . ?
C12A C11A C10A C9A -179.39(15) . . . . ?
C11A N3A C7A N2A -174.65(13) . . . . ?
C11A N3A C7A C8A 3.8(2) . . . . ?
C6A N1A N2A C7A 173.42(12) . . . . ?
C6A C1A C2A C3A 0.1(3) . . . . ?
C6A C5A C4A C3A 0.6(3) . . . . ?
C7 N3 C11 C10 -1.8(2) . . . . ?
C7 N3 C11 C12 175.65(14) . . . . ?
C7 C8 C9 C10 -0.3(3) . . . . ?
C13A N4A C12A C11A 173.14(14) . . . . ?
C13A C18A C17A C16A -1.5(3) . . . . ?
C13A C14A C15A C16A -0.6(3) . . . . ?
C7A N3A C11A C12A 176.72(13) . . . . ?
C7A N3A C11A C10A -1.7(2) . . . . ?
C8A C9A C10A C11A 1.8(2) . . . . ?
C1A C6A C5A C4A -0.2(2) . . . . ?
C10 C11 C12 N4 -0.4(2) . . . . ?
C11 N3 C7 N2 -174.69(14) . . . . ?
C11 N3 C7 C8 2.8(2) . . . . ?
C11 C10 C9 C8 1.2(3) . . . . ?
C18A C13A C14A C15A -0.1(2) . . . . ?
C18A C17A C16A C15A 0.8(3) . . . . ?
C1 C6 C5 C4 1.1(2) . . . . ?
C13 N4 C12 C11 175.18(15) . . . . ?
C13 C18 C17 C16 -2.4(3) . . . . ?
C13 C14 C15 C16 -1.3(3) . . . . ?
C10A C9A C8A C7A 0.2(2) . . . . ?
C12 N4 C13 C18 138.69(17) . . . . ?
C12 N4 C13 C14 -45.6(2) . . . . ?
C14A C13A C18A C17A 1.2(2) . . . . ?
C14A C15A C16A C17A 0.3(3) . . . . ?
C5A C6A C1A C2A -0.2(2) . . . . ?
C5A C4A C3A C2A -0.6(3) . . . . ?
C4A C3A C2A C1A 0.2(3) . . . . ?
C18 C13 C14 C15 0.2(3) . . . . ?
C18 C17 C16 C15 1.3(3) . . . . ?
C5 C6 C1 C2 -1.2(2) . . . . ?
C9 C10 C11 N3 -0.1(3) . . . . ?
C9 C10 C11 C12 -177.51(15) . . . . ?
C14 C13 C18 C17 1.7(3) . . . . ?
C14 C15 C16 C17 0.6(3) . . . . ?
C4 C3 C2 C1 0.4(3) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.319
_oxdiff_exptl_absorpt_empirical_full_min 0.762
####################################################################### 
# 
# 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_[1]
_database_code_depnum_ccdc_archive 'CCDC 2297011'
loop_
_audit_author_name
_audit_author_address
'Bappaditya Goswami'
;IISER Kolkata
India
;
_audit_update_record             
;
2023-09-24 deposited with the CCDC.	2024-05-23 downloaded from the CCDC.
;
_audit_creation_date             2023-09-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C36 H32 N8 Ni0.933, 0.067(Ni)'
_chemical_formula_sum            'C36 H32 N8 Ni'
_chemical_formula_weight         635.41
_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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   9.5912(2)
_cell_length_b                   27.4342(6)
_cell_length_c                   11.5190(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.537(2)
_cell_angle_gamma                90.00
_cell_volume                     3021.46(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18415
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.0060
_cell_measurement_theta_min      1.7790
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            43336
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.26
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_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   -123.00 -55.00   1.00    5.00    --  -27.14 178.00 -60.00   68
  2  ω    -31.00 112.00   1.00    5.00    --   28.55  38.00  60.00  143
  3  ω     35.00 126.00   1.00    5.00    --   28.55 178.00 -60.00   91
  4  ω   -104.00  11.00   1.00    5.00    --  -27.14 -57.00  90.00  115
  5  ω    -66.00  50.00   1.00    5.00    --  -27.14  57.00 -30.00  116
  6  ω    -20.00  29.00   1.00    5.00    --  -27.14 -99.00  30.00   49
  7  ω    -16.00 116.00   1.00    5.00    --   28.55  77.00 -90.00  132
  8  ω    -48.00  67.00   1.00    5.00    --   28.55 -57.00  60.00  115
  9  ω    -16.00 116.00   1.00    5.00    --   28.55  77.00-180.00  132
 10  ω    -16.00  47.00   1.00    5.00    --   28.55  77.00 -30.00   63
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5733
_reflns_number_total             6243
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 97-2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         6243
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0386P)²+4.3444P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1144
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Others
 Sof(Ni1A)=1-FVAR(1)
 Sof(Ni1)=FVAR(1)
2.a Secondary CH2 refined with riding coordinates:
 C12(H12a,H12b), C12A(H12c,H12d)
2.b Aromatic/amide H refined with riding coordinates:
 N4(H4), N4A(H4A), C8(H8), C10(H10), C9(H9), C1(H1), C14(H14), C5(H5), C2(H2),
 C19(H19), C18A(H18A), C3(H3), C15(H15), C10A(H10A), C4(H4b), C5A(H5A),
 C17(H17), C8A(H8A), C3A(H3A), C14A(H14A), C9A(H9A), C17A(H17A), C4A(H4Aa),
 C16A(H16A), C16(H16), C2A(H2A), C15A(H15A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.46865(4) 0.376265(11) 0.54317(3) 0.01686(13) Uani 0.9326(18) 1 d P A 1
N2 N 0.3310(2) 0.30835(7) 0.67223(18) 0.0209(4) Uani 1 1 d . A .
N1 N 0.3517(2) 0.35563(7) 0.65759(17) 0.0206(4) Uani 1 1 d . . .
N3 N 0.4667(2) 0.30701(7) 0.51271(17) 0.0201(4) Uani 1 1 d . . .
N3A N 0.6562(2) 0.40291(8) 0.56560(18) 0.0237(4) Uani 1 1 d . . .
N2A N 0.5650(2) 0.45260(8) 0.41216(18) 0.0261(5) Uani 1 1 d . . .
N1A N 0.4550(2) 0.42559(8) 0.43032(18) 0.0245(4) Uani 1 1 d . A .
N4 N 0.6864(2) 0.28694(8) 0.26831(19) 0.0262(5) Uani 1 1 d . A .
H4 H 0.6532 0.2737 0.2044 0.093(16) Uiso 1 1 calc R . .
N4A N 0.8070(3) 0.34944(9) 0.8353(2) 0.0325(5) Uani 1 1 d . A .
H4A H 0.8879 0.3363 0.8495 0.13(2) Uiso 1 1 calc R . .
C7 C 0.3970(2) 0.28205(9) 0.5923(2) 0.0200(5) Uani 1 1 d . A .
C6 C 0.2878(2) 0.38536(9) 0.7387(2) 0.0215(5) Uani 1 1 d . A .
C6A C 0.3341(3) 0.43578(10) 0.3550(2) 0.0269(5) Uani 1 1 d . . .
C8 C 0.3921(2) 0.23079(9) 0.5920(2) 0.0235(5) Uani 1 1 d . . .
H8 H 0.3429 0.2141 0.6460 0.035(8) Uiso 1 1 calc R A .
C11 C 0.5312(2) 0.28186(9) 0.4302(2) 0.0232(5) Uani 1 1 d . A .
C11A C 0.7637(3) 0.38792(10) 0.6401(2) 0.0265(5) Uani 1 1 d . A .
C10 C 0.5314(3) 0.23175(9) 0.4283(2) 0.0265(5) Uani 1 1 d . . .
H10 H 0.5778 0.2151 0.3724 0.036(8) Uiso 1 1 calc R A .
C12 C 0.5941(3) 0.31319(10) 0.3397(2) 0.0262(5) Uani 1 1 d . . .
H12A H 0.5189 0.3275 0.2895 0.015(6) Uiso 1 1 calc R A .
H12B H 0.6458 0.3396 0.3788 0.036(8) Uiso 1 1 calc R . .
C9 C 0.4613(3) 0.20582(9) 0.5107(2) 0.0267(5) Uani 1 1 d . A .
H9 H 0.4616 0.1719 0.5104 0.030(8) Uiso 1 1 calc R . .
C7A C 0.6769(3) 0.43825(10) 0.4874(2) 0.0285(6) Uani 1 1 d . A .
C1 C 0.2926(3) 0.43552(9) 0.7232(2) 0.0271(5) Uani 1 1 d . . .
H1 H 0.3363 0.4484 0.6609 0.034(8) Uiso 1 1 calc R A .
C14 C 0.9187(3) 0.26624(10) 0.2211(2) 0.0278(6) Uani 1 1 d . A .
H14 H 0.8837 0.2591 0.1455 0.026(7) Uiso 1 1 calc R . .
C13A C 0.7445(3) 0.37421(10) 0.9236(2) 0.0299(6) Uani 1 1 d . . .
C13 C 0.8281(3) 0.28296(9) 0.3020(2) 0.0242(5) Uani 1 1 d . . .
C5 C 0.2223(3) 0.36637(10) 0.8339(2) 0.0267(5) Uani 1 1 d . . .
H5 H 0.2181 0.3328 0.8451 0.021(7) Uiso 1 1 calc R A .
C2 C 0.2325(3) 0.46642(10) 0.8002(2) 0.0318(6) Uani 1 1 d . A .
H2 H 0.2353 0.5000 0.7890 0.032(8) Uiso 1 1 calc R . .
C19 C 0.8849(3) 0.29478(11) 0.4135(2) 0.0322(6) Uani 1 1 d . A .
H19 H 0.8272 0.3062 0.4687 0.039(9) Uiso 1 1 calc R . .
C18A C 0.6288(3) 0.40464(10) 0.8996(2) 0.0330(6) Uani 1 1 d . . .
H18A H 0.5941 0.4098 0.8230 0.043(9) Uiso 1 1 calc R . .
C3 C 0.1681(3) 0.44749(11) 0.8942(2) 0.0356(6) Uani 1 1 d . . .
H3 H 0.1277 0.4682 0.9459 0.042(9) Uiso 1 1 calc R A .
C15 C 1.0588(3) 0.26024(11) 0.2525(3) 0.0356(6) Uani 1 1 d . . .
H15 H 1.1170 0.2482 0.1983 0.041(9) Uiso 1 1 calc R A .
C10A C 0.8963(3) 0.40771(11) 0.6380(2) 0.0363(7) Uani 1 1 d . . .
H10A H 0.9685 0.3978 0.6913 0.034(8) Uiso 1 1 calc R A .
C12A C 0.7355(3) 0.34592(10) 0.7198(2) 0.0292(6) Uani 1 1 d . . .
H12C H 0.6356 0.3440 0.7272 0.025(7) Uiso 1 1 calc R A .
H12D H 0.7636 0.3159 0.6839 0.034(8) Uiso 1 1 calc R . .
C4 C 0.1645(3) 0.39755(11) 0.9105(2) 0.0333(6) Uani 1 1 d . A .
H4B H 0.1225 0.3849 0.9740 0.043(9) Uiso 1 1 calc R . .
C5A C 0.3252(3) 0.47697(11) 0.2804(2) 0.0357(6) Uani 1 1 d . A .
H5A H 0.3997 0.4986 0.2791 0.006(5) Uiso 1 1 calc R . .
C1A C 0.2230(3) 0.40392(12) 0.3542(3) 0.0377(7) Uani 1 1 d . A .
C17 C 1.0267(3) 0.28956(12) 0.4424(3) 0.0401(7) Uani 1 1 d . . .
H17 H 1.0637 0.2982 0.5166 0.066(12) Uiso 1 1 calc R A .
C8A C 0.8094(3) 0.45859(13) 0.4795(3) 0.0422(8) Uani 1 1 d . . .
H8A H 0.8232 0.4825 0.4244 0.062(11) Uiso 1 1 calc R A .
C3A C 0.0934(3) 0.45169(12) 0.2099(3) 0.0398(7) Uani 1 1 d . A .
H3A H 0.0124 0.4570 0.1616 0.061(11) Uiso 1 1 calc R . .
C14A C 0.7980(3) 0.36871(11) 1.0387(2) 0.0362(7) Uani 1 1 d . . .
H14A H 0.8772 0.3497 1.0560 0.027(7) Uiso 1 1 calc R . .
C9A C 0.9192(3) 0.44284(13) 0.5541(3) 0.0456(8) Uani 1 1 d . A .
H9A H 1.0083 0.4556 0.5487 0.063(11) Uiso 1 1 calc R . .
C17A C 0.5658(3) 0.42705(11) 0.9895(3) 0.0396(7) Uani 1 1 d . . .
H17A H 0.4887 0.4471 0.9727 0.046(9) Uiso 1 1 calc R . .
C4A C 0.2039(3) 0.48428(12) 0.2099(3) 0.0407(7) Uani 1 1 d . . .
H4AA H 0.1962 0.5115 0.1616 0.046(9) Uiso 1 1 calc R A .
C16A C 0.6165(4) 0.41999(12) 1.1043(3) 0.0443(8) Uani 1 1 d . . .
H16A H 0.5718 0.4343 1.1645 0.047(10) Uiso 1 1 calc R . .
C16 C 1.1142(3) 0.27177(12) 0.3631(3) 0.0394(7) Uani 1 1 d . A .
H16 H 1.2092 0.2676 0.3839 0.058(11) Uiso 1 1 calc R . .
C2A C 0.1036(3) 0.41122(13) 0.2817(3) 0.0426(7) Uani 1 1 d . . .
H2A H 0.0302 0.3891 0.2811 0.070(13) Uiso 1 1 calc R A .
C15A C 0.7333(3) 0.39159(12) 1.1285(3) 0.0402(7) Uani 1 1 d . . .
H15A H 0.7695 0.3876 1.2052 0.047(10) Uiso 1 1 calc R . .
Ni1A Ni 0.4001(7) 0.38021(18) 0.4983(5) 0.0246(18) Uiso 0.0674(18) 1 d P A 2
H1A H 0.237(4) 0.3751(14) 0.403(3) 0.064(12) Uiso 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 1.884(2) . ?
Ni1 N3 1.932(2) . ?
Ni1 N3A 1.940(2) . ?
Ni1 N1A 1.874(2) . ?
N2 N1 1.325(3) . ?
N2 C7 1.365(3) . ?
N1 C6 1.416(3) . ?
N3 C7 1.361(3) . ?
N3 C11 1.362(3) . ?
N3A C11A 1.352(3) . ?
N3A C7A 1.349(3) . ?
N2A N1A 1.319(3) . ?
N2A C7A 1.382(3) . ?
N1A C6A 1.420(3) . ?
N4 H4 0.8600 . ?
N4 C12 1.447(3) . ?
N4 C13 1.388(3) . ?
N4A H4A 0.8600 . ?
N4A C13A 1.396(4) . ?
N4A C12A 1.452(3) . ?
C7 C8 1.407(3) . ?
C6 C1 1.389(4) . ?
C6 C5 1.406(3) . ?
C6A C5A 1.418(4) . ?
C6A C1A 1.377(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.372(4) . ?
C11 C10 1.375(4) . ?
C11 C12 1.513(4) . ?
C11A C10A 1.385(4) . ?
C11A C12A 1.511(4) . ?
C10 H10 0.9300 . ?
C10 C9 1.401(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C9 H9 0.9300 . ?
C7A C8A 1.398(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.385(4) . ?
C14 H14 0.9300 . ?
C14 C13 1.400(3) . ?
C14 C15 1.373(4) . ?
C13A C18A 1.399(4) . ?
C13A C14A 1.392(4) . ?
C13 C19 1.394(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.377(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.389(4) . ?
C19 H19 0.9300 . ?
C19 C17 1.382(4) . ?
C18A H18A 0.9300 . ?
C18A C17A 1.383(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.384(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.378(4) . ?
C10A H10A 0.9300 . ?
C10A C9A 1.394(4) . ?
C12A H12C 0.9700 . ?
C12A H12D 0.9700 . ?
C4 H4B 0.9300 . ?
C5A H5A 0.9300 . ?
C5A C4A 1.380(4) . ?
C1A C2A 1.378(4) . ?
C1A H1A 0.97(4) . ?
C17 H17 0.9300 . ?
C17 C16 1.378(4) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.375(4) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.387(5) . ?
C3A C2A 1.384(4) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.396(4) . ?
C9A H9A 0.9300 . ?
C17A H17A 0.9300 . ?
C17A C16A 1.386(5) . ?
C4A H4AA 0.9300 . ?
C16A H16A 0.9300 . ?
C16A C15A 1.375(5) . ?
C16 H16 0.9300 . ?
C2A H2A 0.9300 . ?
C15A H15A 0.9300 . ?
Ni1A H1A 1.85(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
N1 Ni1 N3 80.44(8) . . ?
N1 Ni1 N3A 128.11(9) . . ?
N3 Ni1 N3A 112.96(9) . . ?
N1A Ni1 N1 133.60(9) . . ?
N1A Ni1 N3 125.81(9) . . ?
N1A Ni1 N3A 80.41(9) . . ?
N1 N2 C7 110.45(19) . . ?
N2 N1 Ni1 119.14(15) . . ?
N2 N1 C6 113.75(19) . . ?
C6 N1 Ni1 126.96(16) . . ?
C7 N3 Ni1 111.76(15) . . ?
C7 N3 C11 119.3(2) . . ?
C11 N3 Ni1 128.78(17) . . ?
C11A N3A Ni1 128.49(18) . . ?
C7A N3A Ni1 111.44(17) . . ?
C7A N3A C11A 119.8(2) . . ?
N1A N2A C7A 109.4(2) . . ?
N2A N1A Ni1 120.18(17) . . ?
N2A N1A C6A 114.7(2) . . ?
C6A N1A Ni1 125.07(17) . . ?
C12 N4 H4 119.7 . . ?
C13 N4 H4 119.7 . . ?
C13 N4 C12 120.7(2) . . ?
C13A N4A H4A 120.0 . . ?
C13A N4A C12A 120.1(2) . . ?
C12A N4A H4A 120.0 . . ?
N2 C7 C8 120.8(2) . . ?
N3 C7 N2 117.9(2) . . ?
N3 C7 C8 121.3(2) . . ?
C1 C6 N1 117.8(2) . . ?
C1 C6 C5 119.2(2) . . ?
C5 C6 N1 123.0(2) . . ?
C5A C6A N1A 122.3(2) . . ?
C1A C6A N1A 118.2(2) . . ?
C1A C6A C5A 119.5(3) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 C7 118.8(2) . . ?
C9 C8 H8 120.6 . . ?
N3 C11 C10 121.2(2) . . ?
N3 C11 C12 114.9(2) . . ?
C10 C11 C12 123.8(2) . . ?
N3A C11A C10A 121.6(2) . . ?
N3A C11A C12A 116.9(2) . . ?
C10A C11A C12A 121.2(2) . . ?
C11 C10 H10 120.1 . . ?
C11 C10 C9 119.7(2) . . ?
C9 C10 H10 120.1 . . ?
N4 C12 C11 113.8(2) . . ?
N4 C12 H12A 108.8 . . ?
N4 C12 H12B 108.8 . . ?
C11 C12 H12A 108.8 . . ?
C11 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C8 C9 C10 119.5(2) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
N3A C7A N2A 118.4(2) . . ?
N3A C7A C8A 120.9(2) . . ?
N2A C7A C8A 120.7(2) . . ?
C6 C1 H1 119.8 . . ?
C2 C1 C6 120.3(2) . . ?
C2 C1 H1 119.8 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C15 C14 C13 120.7(2) . . ?
N4A C13A C18A 121.8(2) . . ?
C14A C13A N4A 119.6(3) . . ?
C14A C13A C18A 118.6(3) . . ?
N4 C13 C14 119.0(2) . . ?
N4 C13 C19 122.8(2) . . ?
C19 C13 C14 118.1(2) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 C6 119.8(2) . . ?
C4 C5 H5 120.1 . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C13 C19 H19 119.9 . . ?
C17 C19 C13 120.2(3) . . ?
C17 C19 H19 119.9 . . ?
C13A C18A H18A 119.8 . . ?
C17A C18A C13A 120.3(3) . . ?
C17A C18A H18A 119.8 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(2) . . ?
C4 C3 H3 120.2 . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 120.9(3) . . ?
C16 C15 H15 119.5 . . ?
C11A C10A H10A 120.7 . . ?
C11A C10A C9A 118.6(3) . . ?
C9A C10A H10A 120.7 . . ?
N4A C12A C11A 114.3(2) . . ?
N4A C12A H12C 108.7 . . ?
N4A C12A H12D 108.7 . . ?
C11A C12A H12C 108.7 . . ?
C11A C12A H12D 108.7 . . ?
H12C C12A H12D 107.6 . . ?
C5 C4 C3 120.8(3) . . ?
C5 C4 H4B 119.6 . . ?
C3 C4 H4B 119.6 . . ?
C6A C5A H5A 120.7 . . ?
C4A C5A C6A 118.7(3) . . ?
C4A C5A H5A 120.7 . . ?
C6A C1A C2A 121.2(3) . . ?
C6A C1A H1A 116(2) . . ?
C2A C1A H1A 122(2) . . ?
C19 C17 H17 119.4 . . ?
C16 C17 C19 121.1(3) . . ?
C16 C17 H17 119.4 . . ?
C7A C8A H8A 120.4 . . ?
C9A C8A C7A 119.3(3) . . ?
C9A C8A H8A 120.4 . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C2A C3A C4A 120.0(3) . . ?
C13A C14A H14A 119.8 . . ?
C13A C14A C15A 120.4(3) . . ?
C15A C14A H14A 119.8 . . ?
C10A C9A H9A 120.2 . . ?
C8A C9A C10A 119.7(3) . . ?
C8A C9A H9A 120.2 . . ?
C18A C17A H17A 119.6 . . ?
C18A C17A C16A 120.7(3) . . ?
C16A C17A H17A 119.6 . . ?
C5A C4A C3A 121.0(3) . . ?
C5A C4A H4AA 119.5 . . ?
C3A C4A H4AA 119.5 . . ?
C17A C16A H16A 120.3 . . ?
C15A C16A C17A 119.4(3) . . ?
C15A C16A H16A 120.3 . . ?
C15 C16 H16 120.5 . . ?
C17 C16 C15 118.9(3) . . ?
C17 C16 H16 120.5 . . ?
C1A C2A C3A 119.7(3) . . ?
C1A C2A H2A 120.2 . . ?
C3A C2A H2A 120.2 . . ?
C14A C15A H15A 119.8 . . ?
C16A C15A C14A 120.5(3) . . ?
C16A C15A H15A 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 N1 C6 C1 10.5(3) . . . . ?
Ni1 N1 C6 C5 -168.51(19) . . . . ?
Ni1 N3 C7 N2 5.4(3) . . . . ?
Ni1 N3 C7 C8 -174.98(18) . . . . ?
Ni1 N3 C11 C10 172.91(18) . . . . ?
Ni1 N3 C11 C12 -10.2(3) . . . . ?
Ni1 N3A C11A C10A 173.5(2) . . . . ?
Ni1 N3A C11A C12A -2.0(3) . . . . ?
Ni1 N3A C7A N2A 4.8(3) . . . . ?
Ni1 N3A C7A C8A -172.8(2) . . . . ?
Ni1 N1A C6A C5A 172.8(2) . . . . ?
Ni1 N1A C6A C1A -8.0(3) . . . . ?
N2 N1 C6 C1 -174.0(2) . . . . ?
N2 N1 C6 C5 7.0(3) . . . . ?
N2 C7 C8 C9 -179.3(2) . . . . ?
N1 Ni1 N3 C7 -5.32(16) . . . . ?
N1 Ni1 N3 C11 179.2(2) . . . . ?
N1 Ni1 N3A C11A 42.6(3) . . . . ?
N1 Ni1 N3A C7A -142.98(17) . . . . ?
N1 Ni1 N1A N2A 137.39(18) . . . . ?
N1 Ni1 N1A C6A -45.9(2) . . . . ?
N1 N2 C7 N3 -1.6(3) . . . . ?
N1 N2 C7 C8 178.8(2) . . . . ?
N1 C6 C1 C2 -179.6(2) . . . . ?
N1 C6 C5 C4 178.8(2) . . . . ?
N3 Ni1 N1 N2 4.98(17) . . . . ?
N3 Ni1 N1 C6 -179.7(2) . . . . ?
N3 Ni1 N3A C11A -53.3(2) . . . . ?
N3 Ni1 N3A C7A 121.11(18) . . . . ?
N3 Ni1 N1A N2A -108.77(19) . . . . ?
N3 Ni1 N1A C6A 67.9(2) . . . . ?
N3 C7 C8 C9 1.0(4) . . . . ?
N3 C11 C10 C9 1.5(4) . . . . ?
N3 C11 C12 N4 167.7(2) . . . . ?
N3A Ni1 N1 N2 -106.77(18) . . . . ?
N3A Ni1 N1 C6 68.5(2) . . . . ?
N3A Ni1 N3 C7 122.15(16) . . . . ?
N3A Ni1 N3 C11 -53.4(2) . . . . ?
N3A Ni1 N1A N2A 2.70(19) . . . . ?
N3A Ni1 N1A C6A 179.4(2) . . . . ?
N3A C11A C10A C9A -2.1(5) . . . . ?
N3A C11A C12A N4A -143.9(2) . . . . ?
N3A C7A C8A C9A -1.2(5) . . . . ?
N2A N1A C6A C5A -10.3(4) . . . . ?
N2A N1A C6A C1A 168.8(2) . . . . ?
N2A C7A C8A C9A -178.7(3) . . . . ?
N1A Ni1 N1 N2 136.20(17) . . . . ?
N1A Ni1 N1 C6 -48.5(2) . . . . ?
N1A Ni1 N3 C7 -143.12(16) . . . . ?
N1A Ni1 N3 C11 41.4(2) . . . . ?
N1A Ni1 N3A C11A -178.2(2) . . . . ?
N1A Ni1 N3A C7A -3.84(18) . . . . ?
N1A N2A C7A N3A -2.7(3) . . . . ?
N1A N2A C7A C8A 174.9(3) . . . . ?
N1A C6A C5A C4A 180.0(3) . . . . ?
N1A C6A C1A C2A -178.9(3) . . . . ?
N4 C13 C19 C17 179.3(3) . . . . ?
N4A C13A C18A C17A 177.3(3) . . . . ?
N4A C13A C14A C15A -177.3(3) . . . . ?
C7 N2 N1 Ni1 -3.3(3) . . . . ?
C7 N2 N1 C6 -179.18(19) . . . . ?
C7 N3 C11 C10 -2.3(3) . . . . ?
C7 N3 C11 C12 174.6(2) . . . . ?
C7 C8 C9 C10 -1.8(4) . . . . ?
C6 C1 C2 C3 0.6(4) . . . . ?
C6 C5 C4 C3 0.9(4) . . . . ?
C6A C5A C4A C3A -1.1(5) . . . . ?
C6A C1A C2A C3A -1.2(5) . . . . ?
C11 N3 C7 N2 -178.6(2) . . . . ?
C11 N3 C7 C8 1.0(3) . . . . ?
C11 C10 C9 C8 0.6(4) . . . . ?
C11A N3A C7A N2A 179.7(2) . . . . ?
C11A N3A C7A C8A 2.2(4) . . . . ?
C11A C10A C9A C8A 2.9(5) . . . . ?
C10 C11 C12 N4 -15.5(4) . . . . ?
C12 N4 C13 C14 -167.1(2) . . . . ?
C12 N4 C13 C19 13.1(4) . . . . ?
C12 C11 C10 C9 -175.1(2) . . . . ?
C7A N3A C11A C10A -0.5(4) . . . . ?
C7A N3A C11A C12A -176.0(2) . . . . ?
C7A N2A N1A Ni1 -0.8(3) . . . . ?
C7A N2A N1A C6A -177.9(2) . . . . ?
C7A C8A C9A C10A -1.4(5) . . . . ?
C1 C6 C5 C4 -0.2(4) . . . . ?
C1 C2 C3 C4 0.1(4) . . . . ?
C14 C13 C19 C17 -0.5(4) . . . . ?
C14 C15 C16 C17 -0.1(5) . . . . ?
C13A N4A C12A C11A 88.0(3) . . . . ?
C13A C18A C17A C16A 0.3(4) . . . . ?
C13A C14A C15A C16A -0.3(4) . . . . ?
C13 N4 C12 C11 -89.4(3) . . . . ?
C13 C14 C15 C16 -1.8(4) . . . . ?
C13 C19 C17 C16 -1.4(5) . . . . ?
C5 C6 C1 C2 -0.5(4) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C19 C17 C16 C15 1.6(5) . . . . ?
C18A C13A C14A C15A 2.7(4) . . . . ?
C18A C17A C16A C15A 2.0(5) . . . . ?
C15 C14 C13 N4 -177.7(3) . . . . ?
C15 C14 C13 C19 2.0(4) . . . . ?
C10A C11A C12A N4A 40.6(4) . . . . ?
C12A N4A C13A C18A -13.8(4) . . . . ?
C12A N4A C13A C14A 166.2(2) . . . . ?
C12A C11A C10A C9A 173.3(3) . . . . ?
C5A C6A C1A C2A 0.3(5) . . . . ?
C1A C6A C5A C4A 0.9(4) . . . . ?
C14A C13A C18A C17A -2.7(4) . . . . ?
C17A C16A C15A C14A -2.1(5) . . . . ?
C4A C3A C2A C1A 0.9(5) . . . . ?
C2A C3A C4A C5A 0.2(5) . . . . ?


_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
;
####################################################################### 
# 
# 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_[3c]_2ClO4
_database_code_depnum_ccdc_archive 'CCDC 2356347'
loop_
_audit_author_name
_audit_author_address
'Bappaditya Goswami'
;IISER Kolkata
India
;
_audit_update_record             
;
2024-05-19 deposited with the CCDC.	2024-05-23 downloaded from the CCDC.
;
_audit_creation_date             2024-05-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C36 H26 F2 N8 Ni, 2(Cl O4)'
_chemical_formula_sum            'C36 H26 Cl2 F2 N8 Ni O8'
_chemical_formula_weight         866.24
_chemical_absolute_configuration rm
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z+1/2'
3 'x+1/2, -y+1/2, z'
4 '-x+1/2, y+1/2, z+1/2'

_cell_length_a                   21.5575(19)
_cell_length_b                   8.4204(7)
_cell_length_c                   20.7872(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3773.4(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9748
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      28.293
_cell_measurement_theta_min      2.723
_exptl_absorpt_coefficient_mu    0.729
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1256 before and 0.0602 after correction.
The Ratio of minimum to maximum transmission is 0.8383.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            70247
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.96
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                8430
_reflns_number_total             9356
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 97-2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.045(10)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         9356
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0901P)²+0.1245P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1224
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5A(H5A), C8(H8), C18(H18), C12A(H12A), C8A(H8A), C10A(H10A),
 C12(H12), C5(H5), C14(H14), C14A(H14A), C1A(H1A), C3(H3), C4(H4), C18A(H18A),
 C9A(H9A), C10(H10), C9(H9), C4A(H4A), C15(H15), C17A(H17A), C3A(H3A), C17(H17),
  C15A(H15A), C2A(H2A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.609944(11) 0.68237(3) 0.409341(16) 0.04682(8) Uani 1 1 d . . .
Cl2 Cl 0.41120(4) 0.15976(9) 0.52736(4) 0.07004(18) Uani 1 1 d . . .
Cl1 Cl 0.69206(5) 0.65382(10) 0.82096(5) 0.0867(2) Uani 1 1 d . . .
N1 N 0.60819(9) 0.8483(3) 0.32598(11) 0.0511(5) Uani 1 1 d . . .
N4A N 0.56312(10) 0.5248(2) 0.34308(10) 0.0529(4) Uani 1 1 d . . .
N3A N 0.52504(9) 0.6759(2) 0.44331(10) 0.0486(4) Uani 1 1 d . . .
N1A N 0.60798(8) 0.8434(3) 0.49447(11) 0.0493(4) Uani 1 1 d . . .
N2 N 0.65353(10) 0.8375(3) 0.28859(11) 0.0564(4) Uani 1 1 d . . .
F1A F 0.66218(13) 0.2711(4) 0.12189(12) 0.1104(8) Uani 1 1 d . . .
N4 N 0.66035(10) 0.5259(2) 0.47348(11) 0.0557(4) Uani 1 1 d . . .
N2A N 0.55917(10) 0.8358(2) 0.52848(10) 0.0545(4) Uani 1 1 d . . .
N3 N 0.69339(10) 0.6768(2) 0.37107(11) 0.0521(4) Uani 1 1 d . . .
C7 C 0.70273(12) 0.7444(3) 0.31432(13) 0.0568(5) Uani 1 1 d . . .
C6 C 0.55699(11) 0.9384(3) 0.30225(11) 0.0537(5) Uani 1 1 d . . .
F1 F 0.57737(16) 0.3025(4) 0.70663(15) 0.1355(12) Uani 1 1 d . . .
C11A C 0.48109(10) 0.5954(3) 0.41168(14) 0.0563(4) Uani 1 1 d . . .
C6A C 0.65783(11) 0.9243(3) 0.52439(12) 0.0547(5) Uani 1 1 d . . .
C1 C 0.51583(13) 1.0007(3) 0.34669(13) 0.0608(5) Uani 1 1 d . . .
H1 H 0.5214 0.9824 0.3904 0.073 Uiso 1 1 calc R . .
C13 C 0.63930(13) 0.4655(3) 0.53380(14) 0.0615(6) Uani 1 1 d . . .
C11 C 0.73792(11) 0.5906(3) 0.39905(14) 0.0601(6) Uani 1 1 d . . .
O5 O 0.4327(2) 0.0991(5) 0.58710(14) 0.1188(11) Uani 1 1 d . . .
C13A C 0.58748(12) 0.4594(3) 0.28515(12) 0.0564(5) Uani 1 1 d . . .
C16A C 0.63755(16) 0.3366(4) 0.17592(16) 0.0736(7) Uani 1 1 d . . .
O4 O 0.7450(2) 0.5904(5) 0.8341(2) 0.1399(15) Uani 1 1 d . . .
C2 C 0.46656(15) 1.0899(4) 0.32536(17) 0.0728(7) Uani 1 1 d . . .
H2 H 0.4383 1.1314 0.3547 0.087 Uiso 1 1 calc R . .
C7A C 0.51058(10) 0.7513(3) 0.49755(12) 0.0511(4) Uani 1 1 d . . .
C5A C 0.66288(14) 0.9337(4) 0.59187(15) 0.0736(7) Uani 1 1 d . . .
H5A H 0.6335 0.8870 0.6186 0.088 Uiso 1 1 calc R . .
C8 C 0.75877(15) 0.7305(4) 0.28187(17) 0.0739(7) Uani 1 1 d . . .
H8 H 0.7644 0.7764 0.2416 0.089 Uiso 1 1 calc R . .
C18 C 0.58683(15) 0.3752(4) 0.53666(18) 0.0776(8) Uani 1 1 d . . .
H18 H 0.5644 0.3548 0.4994 0.093 Uiso 1 1 calc R . .
C12A C 0.50515(12) 0.5174(3) 0.35356(13) 0.0595(5) Uani 1 1 d . . .
H12A H 0.4788 0.4645 0.3254 0.071 Uiso 1 1 calc R . .
C8A C 0.45151(12) 0.7526(3) 0.52297(14) 0.0633(6) Uani 1 1 d . . .
H8A H 0.4426 0.8052 0.5612 0.076 Uiso 1 1 calc R . .
C10A C 0.42020(13) 0.5931(4) 0.43369(16) 0.0731(7) Uani 1 1 d . . .
H10A H 0.3897 0.5386 0.4110 0.088 Uiso 1 1 calc R . .
C12 C 0.71758(12) 0.5146(3) 0.45908(15) 0.0623(6) Uani 1 1 d . . .
H12 H 0.7453 0.4607 0.4855 0.075 Uiso 1 1 calc R . .
C5 C 0.54892(14) 0.9647(4) 0.23566(13) 0.0653(6) Uani 1 1 d . . .
H5 H 0.5767 0.9228 0.2060 0.078 Uiso 1 1 calc R . .
C14 C 0.67137(16) 0.5070(4) 0.59010(16) 0.0718(7) Uani 1 1 d . . .
H14 H 0.7068 0.5697 0.5882 0.086 Uiso 1 1 calc R . .
O6 O 0.35736(16) 0.0812(5) 0.5069(2) 0.1398(15) Uani 1 1 d . . .
C14A C 0.56716(16) 0.5114(4) 0.22609(15) 0.0721(7) Uani 1 1 d . . .
H14A H 0.5366 0.5891 0.2236 0.086 Uiso 1 1 calc R . .
O2 O 0.69377(16) 0.7669(5) 0.7700(2) 0.1232(13) Uani 1 1 d . . .
C1A C 0.70231(12) 0.9892(3) 0.48529(15) 0.0635(6) Uani 1 1 d . . .
H1A H 0.6995 0.9779 0.4409 0.076 Uiso 1 1 calc R . .
O3 O 0.6640(2) 0.7215(5) 0.8741(2) 0.1401(16) Uani 1 1 d . . .
C3 C 0.45902(17) 1.1177(4) 0.26101(17) 0.0787(8) Uani 1 1 d . . .
H3 H 0.4263 1.1810 0.2471 0.094 Uiso 1 1 calc R . .
C4 C 0.49980(16) 1.0525(4) 0.21588(16) 0.0786(8) Uani 1 1 d . . .
H4 H 0.4932 1.0693 0.1722 0.094 Uiso 1 1 calc R . .
C18A C 0.63427(16) 0.3477(4) 0.28996(16) 0.0708(7) Uani 1 1 d . . .
H18A H 0.6490 0.3162 0.3300 0.085 Uiso 1 1 calc R . .
C9A C 0.40588(15) 0.6720(4) 0.4890(2) 0.0755(8) Uani 1 1 d . . .
H9A H 0.3653 0.6719 0.5041 0.091 Uiso 1 1 calc R . .
C10 C 0.79589(14) 0.5766(4) 0.3700(2) 0.0790(8) Uani 1 1 d . . .
H10 H 0.8275 0.5205 0.3902 0.095 Uiso 1 1 calc R . .
O8 O 0.4604(2) 0.1276(6) 0.4843(2) 0.1414(15) Uani 1 1 d . . .
C9 C 0.80581(17) 0.6466(5) 0.3111(2) 0.0887(11) Uani 1 1 d . . .
H9 H 0.8442 0.6374 0.2911 0.106 Uiso 1 1 calc R . .
C4A C 0.71334(19) 1.0153(6) 0.61685(19) 0.0985(13) Uani 1 1 d . . .
H4A H 0.7179 1.0221 0.6612 0.118 Uiso 1 1 calc R . .
O1 O 0.6475(2) 0.5276(6) 0.8019(2) 0.1431(16) Uani 1 1 d . . .
C15 C 0.64900(19) 0.4526(5) 0.64866(18) 0.0875(9) Uani 1 1 d . . .
H15 H 0.6685 0.4809 0.6869 0.105 Uiso 1 1 calc R . .
C17A C 0.65910(16) 0.2831(5) 0.23350(18) 0.0784(8) Uani 1 1 d . . .
H17A H 0.6897 0.2052 0.2353 0.094 Uiso 1 1 calc R . .
O7 O 0.4019(2) 0.3232(4) 0.5310(3) 0.1259(14) Uani 1 1 d . . .
C3A C 0.75610(16) 1.0855(5) 0.5784(2) 0.0914(11) Uani 1 1 d . . .
H3A H 0.7886 1.1429 0.5965 0.110 Uiso 1 1 calc R . .
C17 C 0.56707(19) 0.3144(5) 0.5944(2) 0.0948(12) Uani 1 1 d . . .
H17 H 0.5333 0.2457 0.5964 0.114 Uiso 1 1 calc R . .
C15A C 0.5918(2) 0.4493(5) 0.17105(16) 0.0859(9) Uani 1 1 d . . .
H15A H 0.5778 0.4827 0.1310 0.103 Uiso 1 1 calc R . .
C16 C 0.5985(2) 0.3580(6) 0.6491(2) 0.0921(11) Uani 1 1 d . . .
C2A C 0.75149(15) 1.0717(4) 0.5122(2) 0.0802(9) Uani 1 1 d . . .
H2A H 0.7814 1.1177 0.4859 0.096 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 2.226(2) . ?
Ni1 N4A 2.1626(18) . ?
Ni1 N3A 1.963(2) . ?
Ni1 N1A 2.230(2) . ?
Ni1 N4 2.167(2) . ?
Ni1 N3 1.968(2) . ?
Cl2 O5 1.420(3) . ?
Cl2 O6 1.402(3) . ?
Cl2 O8 1.415(4) . ?
Cl2 O7 1.393(3) . ?
Cl1 O4 1.289(4) . ?
Cl1 O2 1.426(4) . ?
Cl1 O3 1.382(4) . ?
Cl1 O1 1.487(4) . ?
N1 N2 1.252(3) . ?
N1 C6 1.427(3) . ?
N4A C13A 1.425(3) . ?
N4A C12A 1.270(4) . ?
N3A C11A 1.338(3) . ?
N3A C7A 1.331(3) . ?
N1A N2A 1.269(3) . ?
N1A C6A 1.416(3) . ?
N2 C7 1.423(4) . ?
F1A C16A 1.359(4) . ?
N4 C13 1.427(4) . ?
N4 C12 1.273(3) . ?
N2A C7A 1.420(3) . ?
N3 C7 1.325(4) . ?
N3 C11 1.337(3) . ?
C7 C8 1.388(4) . ?
C6 C1 1.384(4) . ?
C6 C5 1.413(3) . ?
F1 C16 1.362(5) . ?
C11A C12A 1.469(4) . ?
C11A C10A 1.390(4) . ?
C6A C5A 1.409(4) . ?
C6A C1A 1.371(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.374(4) . ?
C13 C18 1.364(4) . ?
C13 C14 1.403(4) . ?
C11 C12 1.469(4) . ?
C11 C10 1.393(4) . ?
C13A C14A 1.375(4) . ?
C13A C18A 1.382(4) . ?
C16A C17A 1.361(5) . ?
C16A C15A 1.372(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.368(5) . ?
C7A C8A 1.379(3) . ?
C5A H5A 0.9300 . ?
C5A C4A 1.387(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.377(6) . ?
C18 H18 0.9300 . ?
C18 C17 1.372(6) . ?
C12A H12A 0.9300 . ?
C8A H8A 0.9300 . ?
C8A C9A 1.388(4) . ?
C10A H10A 0.9300 . ?
C10A C9A 1.363(5) . ?
C12 H12 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.355(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.387(5) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.365(5) . ?
C1A H1A 0.9300 . ?
C1A C2A 1.386(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.398(5) . ?
C4 H4 0.9300 . ?
C18A H18A 0.9300 . ?
C18A C17A 1.400(5) . ?
C9A H9A 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.376(6) . ?
C9 H9 0.9300 . ?
C4A H4A 0.9300 . ?
C4A C3A 1.356(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.348(6) . ?
C17A H17A 0.9300 . ?
C3A H3A 0.9300 . ?
C3A C2A 1.384(6) . ?
C17 H17 0.9300 . ?
C17 C16 1.375(7) . ?
C15A H15A 0.9300 . ?
C2A H2A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ni1 N1A 103.63(6) . . ?
N4A Ni1 N1 83.19(8) . . ?
N4A Ni1 N1A 150.43(8) . . ?
N4A Ni1 N4 104.64(7) . . ?
N3A Ni1 N1 106.37(8) . . ?
N3A Ni1 N4A 77.10(8) . . ?
N3A Ni1 N1A 73.37(7) . . ?
N3A Ni1 N4 103.25(8) . . ?
N3A Ni1 N3 175.95(8) . . ?
N4 Ni1 N1 150.36(8) . . ?
N4 Ni1 N1A 83.75(8) . . ?
N3 Ni1 N1 73.49(8) . . ?
N3 Ni1 N4A 98.90(8) . . ?
N3 Ni1 N1A 110.65(7) . . ?
N3 Ni1 N4 77.04(9) . . ?
O6 Cl2 O5 111.4(2) . . ?
O6 Cl2 O8 109.8(3) . . ?
O8 Cl2 O5 103.9(3) . . ?
O7 Cl2 O5 110.8(3) . . ?
O7 Cl2 O6 111.3(3) . . ?
O7 Cl2 O8 109.3(3) . . ?
O4 Cl1 O2 114.3(2) . . ?
O4 Cl1 O3 112.9(3) . . ?
O4 Cl1 O1 109.4(3) . . ?
O2 Cl1 O1 107.2(3) . . ?
O3 Cl1 O2 109.3(3) . . ?
O3 Cl1 O1 103.0(3) . . ?
N2 N1 Ni1 115.12(18) . . ?
N2 N1 C6 115.3(2) . . ?
C6 N1 Ni1 128.01(16) . . ?
C13A N4A Ni1 127.12(15) . . ?
C12A N4A Ni1 112.32(17) . . ?
C12A N4A C13A 119.3(2) . . ?
C11A N3A Ni1 119.85(17) . . ?
C7A N3A Ni1 120.65(15) . . ?
C7A N3A C11A 119.5(2) . . ?
N2A N1A Ni1 115.28(15) . . ?
N2A N1A C6A 114.1(2) . . ?
C6A N1A Ni1 128.80(16) . . ?
N1 N2 C7 112.9(2) . . ?
C13 N4 Ni1 126.72(16) . . ?
C12 N4 Ni1 112.74(19) . . ?
C12 N4 C13 119.2(2) . . ?
N1A N2A C7A 112.6(2) . . ?
C7 N3 Ni1 119.25(18) . . ?
C7 N3 C11 120.8(2) . . ?
C11 N3 Ni1 119.57(19) . . ?
N3 C7 N2 117.2(2) . . ?
N3 C7 C8 121.9(3) . . ?
C8 C7 N2 120.8(3) . . ?
C1 C6 N1 117.8(2) . . ?
C1 C6 C5 121.0(2) . . ?
C5 C6 N1 121.2(2) . . ?
N3A C11A C12A 112.4(2) . . ?
N3A C11A C10A 120.9(3) . . ?
C10A C11A C12A 126.7(2) . . ?
C5A C6A N1A 121.5(2) . . ?
C1A C6A N1A 117.5(2) . . ?
C1A C6A C5A 120.9(2) . . ?
C6 C1 H1 120.4 . . ?
C2 C1 C6 119.2(3) . . ?
C2 C1 H1 120.4 . . ?
C18 C13 N4 120.0(3) . . ?
C18 C13 C14 120.7(3) . . ?
C14 C13 N4 119.2(2) . . ?
N3 C11 C12 113.1(2) . . ?
N3 C11 C10 120.1(3) . . ?
C10 C11 C12 126.8(3) . . ?
C14A C13A N4A 120.9(2) . . ?
C14A C13A C18A 120.9(3) . . ?
C18A C13A N4A 118.1(2) . . ?
F1A C16A C17A 117.3(3) . . ?
F1A C16A C15A 120.0(3) . . ?
C17A C16A C15A 122.6(3) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.1(3) . . ?
C3 C2 H2 120.0 . . ?
N3A C7A N2A 116.7(2) . . ?
N3A C7A C8A 123.0(2) . . ?
C8A C7A N2A 120.2(2) . . ?
C6A C5A H5A 121.3 . . ?
C4A C5A C6A 117.4(3) . . ?
C4A C5A H5A 121.3 . . ?
C7 C8 H8 121.0 . . ?
C9 C8 C7 118.0(3) . . ?
C9 C8 H8 121.0 . . ?
C13 C18 H18 119.9 . . ?
C13 C18 C17 120.2(3) . . ?
C17 C18 H18 119.9 . . ?
N4A C12A C11A 117.8(2) . . ?
N4A C12A H12A 121.1 . . ?
C11A C12A H12A 121.1 . . ?
C7A C8A H8A 121.5 . . ?
C7A C8A C9A 117.1(3) . . ?
C9A C8A H8A 121.5 . . ?
C11A C10A H10A 120.5 . . ?
C9A C10A C11A 119.0(3) . . ?
C9A C10A H10A 120.5 . . ?
N4 C12 C11 117.2(2) . . ?
N4 C12 H12 121.4 . . ?
C11 C12 H12 121.4 . . ?
C6 C5 H5 120.7 . . ?
C4 C5 C6 118.6(3) . . ?
C4 C5 H5 120.7 . . ?
C13 C14 H14 120.7 . . ?
C15 C14 C13 118.6(3) . . ?
C15 C14 H14 120.7 . . ?
C13A C14A H14A 119.9 . . ?
C15A C14A C13A 120.1(3) . . ?
C15A C14A H14A 119.9 . . ?
C6A C1A H1A 120.1 . . ?
C6A C1A C2A 119.7(3) . . ?
C2A C1A H1A 120.1 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 120.9(3) . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C13A C18A H18A 120.6 . . ?
C13A C18A C17A 118.9(3) . . ?
C17A C18A H18A 120.6 . . ?
C8A C9A H9A 119.8 . . ?
C10A C9A C8A 120.5(3) . . ?
C10A C9A H9A 119.8 . . ?
C11 C10 H10 120.4 . . ?
C9 C10 C11 119.3(3) . . ?
C9 C10 H10 120.4 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.9(3) . . ?
C10 C9 H9 120.1 . . ?
C5A C4A H4A 119.1 . . ?
C3A C4A C5A 121.9(3) . . ?
C3A C4A H4A 119.1 . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.8(4) . . ?
C16 C15 H15 120.6 . . ?
C16A C17A C18A 118.6(3) . . ?
C16A C17A H17A 120.7 . . ?
C18A C17A H17A 120.7 . . ?
C4A C3A H3A 120.0 . . ?
C4A C3A C2A 120.0(3) . . ?
C2A C3A H3A 120.0 . . ?
C18 C17 H17 121.0 . . ?
C18 C17 C16 118.1(3) . . ?
C16 C17 H17 121.0 . . ?
C16A C15A H15A 120.6 . . ?
C14A C15A C16A 118.8(3) . . ?
C14A C15A H15A 120.6 . . ?
F1 C16 C17 118.0(4) . . ?
C15 C16 F1 118.6(4) . . ?
C15 C16 C17 123.4(4) . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A C1A 119.9(3) . . ?
C3A C2A H2A 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 N1 N2 C7 -12.1(3) . . . . ?
Ni1 N1 C6 C1 36.8(3) . . . . ?
Ni1 N1 C6 C5 -143.9(2) . . . . ?
Ni1 N4A C13A C14A -108.0(3) . . . . ?
Ni1 N4A C13A C18A 68.9(3) . . . . ?
Ni1 N4A C12A C11A -8.0(3) . . . . ?
Ni1 N3A C11A C12A 1.1(3) . . . . ?
Ni1 N3A C11A C10A -178.0(2) . . . . ?
Ni1 N3A C7A N2A 0.4(3) . . . . ?
Ni1 N3A C7A C8A 178.95(19) . . . . ?
Ni1 N1A N2A C7A -12.7(3) . . . . ?
Ni1 N1A C6A C5A -138.2(3) . . . . ?
Ni1 N1A C6A C1A 39.8(3) . . . . ?
Ni1 N4 C13 C18 59.8(4) . . . . ?
Ni1 N4 C13 C14 -116.9(2) . . . . ?
Ni1 N4 C12 C11 -7.1(3) . . . . ?
Ni1 N3 C7 N2 8.9(3) . . . . ?
Ni1 N3 C7 C8 -173.3(2) . . . . ?
Ni1 N3 C11 C12 -2.8(3) . . . . ?
Ni1 N3 C11 C10 175.4(2) . . . . ?
N1 Ni1 N4A C13A 64.76(19) . . . . ?
N1 Ni1 N4A C12A -102.08(19) . . . . ?
N1 Ni1 N3A C11A 74.87(18) . . . . ?
N1 Ni1 N3A C7A -104.90(17) . . . . ?
N1 Ni1 N1A N2A 113.51(19) . . . . ?
N1 Ni1 N1A C6A -82.8(2) . . . . ?
N1 Ni1 N4 C13 164.75(19) . . . . ?
N1 Ni1 N4 C12 -1.9(3) . . . . ?
N1 Ni1 N3 C7 -11.06(16) . . . . ?
N1 Ni1 N3 C11 176.26(19) . . . . ?
N1 N2 C7 N3 3.2(3) . . . . ?
N1 N2 C7 C8 -174.6(2) . . . . ?
N1 C6 C1 C2 179.1(3) . . . . ?
N1 C6 C5 C4 -179.4(3) . . . . ?
N4A Ni1 N1 N2 -88.40(18) . . . . ?
N4A Ni1 N1 C6 76.6(2) . . . . ?
N4A Ni1 N3A C11A -3.93(17) . . . . ?
N4A Ni1 N3A C7A 176.29(18) . . . . ?
N4A Ni1 N1A N2A 13.1(3) . . . . ?
N4A Ni1 N1A C6A 176.8(2) . . . . ?
N4A Ni1 N4 C13 -93.1(2) . . . . ?
N4A Ni1 N4 C12 100.29(18) . . . . ?
N4A Ni1 N3 C7 69.05(17) . . . . ?
N4A Ni1 N3 C11 -103.62(18) . . . . ?
N4A C13A C14A C15A 178.9(3) . . . . ?
N4A C13A C18A C17A -179.5(3) . . . . ?
N3A Ni1 N1 N2 -162.76(17) . . . . ?
N3A Ni1 N1 C6 2.2(2) . . . . ?
N3A Ni1 N4A C13A 173.3(2) . . . . ?
N3A Ni1 N4A C12A 6.49(18) . . . . ?
N3A Ni1 N1A N2A 10.20(18) . . . . ?
N3A Ni1 N1A C6A 173.9(3) . . . . ?
N3A Ni1 N4 C13 -13.2(2) . . . . ?
N3A Ni1 N4 C12 -179.82(18) . . . . ?
N3A Ni1 N3 C7 77.5(12) . . . . ?
N3A Ni1 N3 C11 -95.2(12) . . . . ?
N3A C11A C12A N4A 5.1(3) . . . . ?
N3A C11A C10A C9A -1.2(5) . . . . ?
N3A C7A C8A C9A -0.7(4) . . . . ?
N1A Ni1 N1 N2 120.87(18) . . . . ?
N1A Ni1 N1 C6 -74.2(2) . . . . ?
N1A Ni1 N4A C13A 170.45(19) . . . . ?
N1A Ni1 N4A C12A 3.6(3) . . . . ?
N1A Ni1 N3A C11A 174.59(19) . . . . ?
N1A Ni1 N3A C7A -5.19(16) . . . . ?
N1A Ni1 N4 C13 58.1(2) . . . . ?
N1A Ni1 N4 C12 -108.58(19) . . . . ?
N1A Ni1 N3 C7 -109.75(17) . . . . ?
N1A Ni1 N3 C11 77.57(18) . . . . ?
N1A N2A C7A N3A 8.7(3) . . . . ?
N1A N2A C7A C8A -169.9(2) . . . . ?
N1A C6A C5A C4A 180.0(3) . . . . ?
N1A C6A C1A C2A 179.0(3) . . . . ?
N2 N1 C6 C1 -158.3(2) . . . . ?
N2 N1 C6 C5 21.0(4) . . . . ?
N2 C7 C8 C9 176.2(3) . . . . ?
F1A C16A C17A C18A -179.6(3) . . . . ?
F1A C16A C15A C14A 179.0(3) . . . . ?
N4 Ni1 N1 N2 19.3(3) . . . . ?
N4 Ni1 N1 C6 -175.69(18) . . . . ?
N4 Ni1 N4A C13A -86.1(2) . . . . ?
N4 Ni1 N4A C12A 107.05(19) . . . . ?
N4 Ni1 N3A C11A -106.20(18) . . . . ?
N4 Ni1 N3A C7A 74.03(17) . . . . ?
N4 Ni1 N1A N2A -95.66(19) . . . . ?
N4 Ni1 N1A C6A 68.0(2) . . . . ?
N4 Ni1 N3 C7 172.14(18) . . . . ?
N4 Ni1 N3 C11 -0.54(17) . . . . ?
N4 C13 C18 C17 178.8(3) . . . . ?
N4 C13 C14 C15 177.5(3) . . . . ?
N2A N1A C6A C5A 25.7(4) . . . . ?
N2A N1A C6A C1A -156.4(2) . . . . ?
N2A C7A C8A C9A 177.8(3) . . . . ?
N3 Ni1 N1 N2 13.02(17) . . . . ?
N3 Ni1 N1 C6 178.0(2) . . . . ?
N3 Ni1 N4A C13A -7.3(2) . . . . ?
N3 Ni1 N4A C12A -174.12(18) . . . . ?
N3 Ni1 N3A C11A -12.4(13) . . . . ?
N3 Ni1 N3A C7A 167.8(12) . . . . ?
N3 Ni1 N1A N2A -169.27(18) . . . . ?
N3 Ni1 N1A C6A -5.6(3) . . . . ?
N3 Ni1 N4 C13 171.0(2) . . . . ?
N3 Ni1 N4 C12 4.32(18) . . . . ?
N3 C7 C8 C9 -1.5(4) . . . . ?
N3 C11 C12 N4 6.8(3) . . . . ?
N3 C11 C10 C9 -2.8(5) . . . . ?
C7 N3 C11 C12 -175.4(2) . . . . ?
C7 N3 C11 C10 2.9(4) . . . . ?
C7 C8 C9 C10 1.6(5) . . . . ?
C6 N1 N2 C7 -179.1(2) . . . . ?
C6 C1 C2 C3 -0.7(5) . . . . ?
C6 C5 C4 C3 1.3(5) . . . . ?
C11A N3A C7A N2A -179.4(2) . . . . ?
C11A N3A C7A C8A -0.8(3) . . . . ?
C11A C10A C9A C8A -0.4(5) . . . . ?
C6A N1A N2A C7A -178.8(2) . . . . ?
C6A C5A C4A C3A 0.7(6) . . . . ?
C6A C1A C2A C3A 1.3(5) . . . . ?
C1 C6 C5 C4 -0.1(4) . . . . ?
C1 C2 C3 C4 2.0(5) . . . . ?
C13 N4 C12 C11 -174.9(2) . . . . ?
C13 C18 C17 C16 5.3(6) . . . . ?
C13 C14 C15 C16 2.1(6) . . . . ?
C11 N3 C7 N2 -178.5(2) . . . . ?
C11 N3 C7 C8 -0.7(4) . . . . ?
C11 C10 C9 C8 0.5(6) . . . . ?
C13A N4A C12A C11A -176.0(2) . . . . ?
C13A C14A C15A C16A -1.0(6) . . . . ?
C13A C18A C17A C16A 2.1(5) . . . . ?
C2 C3 C4 C5 -2.3(5) . . . . ?
C7A N3A C11A C12A -179.1(2) . . . . ?
C7A N3A C11A C10A 1.8(4) . . . . ?
C7A C8A C9A C10A 1.3(5) . . . . ?
C5A C6A C1A C2A -3.0(4) . . . . ?
C5A C4A C3A C2A -2.5(7) . . . . ?
C18 C13 C14 C15 0.8(5) . . . . ?
C18 C17 C16 F1 177.5(4) . . . . ?
C18 C17 C16 C15 -2.4(7) . . . . ?
C12A N4A C13A C14A 58.0(3) . . . . ?
C12A N4A C13A C18A -125.1(3) . . . . ?
C12A C11A C10A C9A 179.8(3) . . . . ?
C10A C11A C12A N4A -175.9(3) . . . . ?
C12 N4 C13 C18 -134.4(3) . . . . ?
C12 N4 C13 C14 48.9(4) . . . . ?
C12 C11 C10 C9 175.2(3) . . . . ?
C5 C6 C1 C2 -0.2(4) . . . . ?
C14 C13 C18 C17 -4.6(5) . . . . ?
C14 C15 C16 F1 178.9(4) . . . . ?
C14 C15 C16 C17 -1.2(7) . . . . ?
C14A C13A C18A C17A -2.6(5) . . . . ?
C1A C6A C5A C4A 2.1(5) . . . . ?
C18A C13A C14A C15A 2.1(5) . . . . ?
C10 C11 C12 N4 -171.3(3) . . . . ?
C4A C3A C2A C1A 1.5(6) . . . . ?
C17A C16A C15A C14A 0.6(6) . . . . ?
C15A C16A C17A C18A -1.2(6) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT987_3c_2ClO4            
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE: The Flack parameter is close to zero [0.045(10)]. After trying
with TWIN/BASF refinement, the Flack parameter did not changed significantly.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_[3b]_2ClO4
_database_code_depnum_ccdc_archive 'CCDC 2356429'
loop_
_audit_author_name
_audit_author_address
'Bappaditya Goswami'
;IISER Kolkata
India
;
_audit_update_record             
;
2024-05-19 deposited with the CCDC.	2024-05-23 downloaded from the CCDC.
;
_audit_creation_date             2024-05-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'C38 H32 N8 Ni O2, 2(Cl O4), 0.375[C4H10O], 0.375[C4H10O]'
_chemical_formula_sum            'C38 H32 Cl2 N8 Ni O10'
_chemical_formula_weight         890.33
_chemical_absolute_configuration ad
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z'

_cell_length_a                   40.212(8)
_cell_length_b                   8.3825(17)
_cell_length_c                   32.806(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 127.767(6)
_cell_angle_gamma                90.00
_cell_volume                     8741(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9085
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      28.096
_cell_measurement_theta_min      2.173
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1533 before and 0.0908 after correction.
The Ratio of minimum to maximum transmission is 0.7640.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3664
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.024
_exptl_crystal_size_mid          0.016
_exptl_crystal_size_min          0.012
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_unetI/netI     0.0691
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            107001
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         2.03
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                13370
_reflns_number_total             21695
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL n/a (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.124
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(18)
_refine_ls_extinction_coef       0.0015(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1069
_refine_ls_number_reflns         21695
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1415
_refine_ls_R_factor_gt           0.0873
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1607P)²+0.5380P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2226
_refine_ls_wR_factor_ref         0.2639
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.94039
 0.05961
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C31a(H31a), C1A(H1A), C5(H5), C36a(H36a), C20(H20), C24a(H24a), C12(H12),
 C2A(H2A), C18(H18), C35a(H35a), C21(H21), C27(H27), C8A(H8A), C36(H36),
 C12A(H12A), C37(H37), C8(H8), C24(H24), C4(H4), C5A(H5A), C31(H31), C18A(H18A),
  C17(H17), C27a(H27a), C32a(H32a), C23a(H23a), C4A(H4A), C20a(H20a), C23(H23),
 C17A(H17A), C1(H1), C29a(H29a), C10(H10), C28(H28), C14(H14), C9(H9),
 C33a(H33a), C34a(H34a), C28a(H28a), C29(H29), C16A(H16A), C35(H35), C2(H2),
 C9A(H9A), C21a(H21a), C15(H15), C33(H33), C16(H16), C10A(H10A), C34(H34),
 C14A(H14A), C15A(H15A)
3.b Idealised Me refined as rotating group:
 C38(H38a,H38b,H38c), C19A(H19a,H19b,H19c), C38a(H38d,H38e,H38f), C19(H19d,
 H19e,H19f)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni01 Ni 0.566747(19) 0.60448(9) 0.83085(2) 0.04945(19) Uani 1 1 d . . .
Ni02 Ni 0.73592(2) 0.35450(9) 0.66922(2) 0.04964(19) Uani 1 1 d . . .
Cl03 Cl 0.60360(12) 0.8733(3) 0.64345(14) 0.1310(11) Uani 1 1 d . . .
Cl04 Cl 0.45982(8) 0.1237(3) 0.85607(14) 0.1281(10) Uani 1 1 d . . .
Cl05 Cl 0.73389(12) 1.1041(5) 0.86916(11) 0.1394(12) Uani 1 1 d . . .
Cl06 Cl 0.36462(10) 0.3536(5) 0.63080(11) 0.1391(12) Uani 1 1 d . . .
N007 N 0.54706(15) 0.7433(6) 0.76398(19) 0.0572(12) Uani 1 1 d . . .
N008 N 0.61709(13) 0.6000(7) 0.83402(17) 0.0539(10) Uani 1 1 d . . .
N009 N 0.68836(14) 0.3560(8) 0.67188(18) 0.0555(10) Uani 1 1 d . . .
N00A N 0.51658(13) 0.6045(8) 0.82823(17) 0.0547(10) Uani 1 1 d . . .
N00B N 0.78323(13) 0.3497(7) 0.66633(16) 0.0529(10) Uani 1 1 d . . .
N00C N 0.78281(15) 0.4933(6) 0.73591(19) 0.0573(12) Uani 1 1 d . . .
N00D N 0.57764(15) 0.7901(6) 0.88572(19) 0.0583(11) Uani 1 1 d . . .
N00E N 0.75215(16) 0.1673(6) 0.72317(19) 0.0576(11) Uani 1 1 d . . .
N00F N 0.52873(15) 0.4178(6) 0.77662(19) 0.0562(11) Uani 1 1 d . . .
N00G N 0.69256(15) 0.5405(6) 0.61488(19) 0.0590(12) Uani 1 1 d . . .
N00H N 0.65119(14) 0.4676(7) 0.91210(19) 0.0580(12) Uani 1 1 d . . .
N00I N 0.61494(14) 0.4677(6) 0.90045(18) 0.0553(11) Uani 1 1 d . . .
N00J N 0.73910(15) 0.2172(7) 0.58760(19) 0.0582(12) Uani 1 1 d . . .
O00K O 0.72364(18) 1.1293(9) 1.0224(2) 0.109(2) Uani 1 1 d . . .
N00L N 0.65642(17) 0.5409(7) 0.6045(2) 0.0721(15) Uani 1 1 d . . .
N00M N 0.55192(17) 0.7913(7) 0.8954(2) 0.0720(15) Uani 1 1 d . . .
N00N N 0.71460(15) 0.2171(6) 0.59993(19) 0.0573(11) Uani 1 1 d . . .
C00O C 0.65166(17) 0.5272(9) 0.8729(2) 0.0608(14) Uani 1 1 d . . .
O1A O 0.7015(2) 0.8782(9) 0.4777(2) 0.110(2) Uani 1 1 d . . .
C00Q C 0.5739(2) 0.7361(9) 0.7556(3) 0.0700(17) Uani 1 1 d . . .
H00Q H 0.5680 0.7793 0.7256 0.084 Uiso 1 1 calc R . .
C1A C 0.7328(2) 0.6870(8) 0.5962(2) 0.0634(15) Uani 1 1 d . . .
H1A H 0.7564 0.6675 0.6299 0.076 Uiso 1 1 calc R . .
C5 C 0.6537(2) 0.1902(10) 0.5078(2) 0.0711(18) Uani 1 1 d . . .
H5 H 0.6686 0.2357 0.4976 0.085 Uiso 1 1 calc R . .
C00T C 0.6881(2) 1.0487(9) 0.9863(3) 0.079(2) Uani 1 1 d . . .
C6A C 0.6949(2) 0.6256(8) 0.5797(2) 0.0628(14) Uani 1 1 d . . .
C00V C 0.4905(2) 0.9092(8) 0.7452(3) 0.0708(17) Uani 1 1 d . . .
H00V H 0.5048 0.9246 0.7803 0.085 Uiso 1 1 calc R . .
C11 C 0.82030(18) 0.4091(8) 0.7059(2) 0.0610(15) Uani 1 1 d . . .
C00X C 0.63694(18) 0.9374(8) 0.9040(2) 0.0624(15) Uani 1 1 d . . .
H00X H 0.6270 0.9182 0.8704 0.075 Uiso 1 1 calc R . .
C00Y C 0.6459(2) 0.4406(10) 0.9926(3) 0.0713(18) Uani 1 1 d . . .
H00Y H 0.6711 0.4865 1.0032 0.086 Uiso 1 1 calc R . .
O00Z O 0.6006(2) 0.2863(13) 1.0509(2) 0.135(3) Uani 1 1 d . . .
C7 C 0.77872(19) 0.2777(9) 0.6274(2) 0.0614(14) Uani 1 1 d . . .
C011 C 0.50734(19) 0.8133(8) 0.7277(2) 0.0672(17) Uani 1 1 d . . .
C012 C 0.61533(19) 0.8748(8) 0.9208(2) 0.0644(15) Uani 1 1 d . . .
C3A C 0.7025(3) 0.7990(9) 0.5146(3) 0.080(2) Uani 1 1 d . . .
C014 C 0.61398(19) 0.6594(8) 0.7934(3) 0.0623(15) Uani 1 1 d . . .
C12 C 0.8189(2) 0.4861(10) 0.7449(3) 0.0748(19) Uani 1 1 d . . .
H12 H 0.8430 0.5281 0.7750 0.090 Uiso 1 1 calc R . .
C6 C 0.67244(19) 0.1697(8) 0.5601(2) 0.0593(14) Uani 1 1 d . . .
C2A C 0.7372(2) 0.7768(8) 0.5645(3) 0.0695(16) Uani 1 1 d . . .
H2A H 0.7631 0.8207 0.5767 0.083 Uiso 1 1 calc R . .
O1 O 0.54943(17) 0.0363(13) 0.4493(2) 0.136(3) Uani 1 1 d . . .
C7A C 0.6557(2) 0.4486(9) 0.6403(3) 0.0686(17) Uani 1 1 d . . .
C01A C 0.5155(2) 0.6982(8) 0.8600(3) 0.0678(17) Uani 1 1 d . . .
C18 C 0.7461(2) 0.6586(8) 0.7556(3) 0.0733(18) Uani 1 1 d . . .
H18 H 0.7255 0.6746 0.7205 0.088 Uiso 1 1 calc R . .
C01C C 0.61252(18) 0.4203(8) 0.9397(2) 0.0626(15) Uani 1 1 d . . .
C01D C 0.4523(2) 0.9816(11) 0.7098(4) 0.090(2) Uani 1 1 d . . .
H01D H 0.4410 1.0508 0.7207 0.108 Uiso 1 1 calc R . .
C01E C 0.67267(19) 1.0271(8) 0.9360(3) 0.0691(16) Uani 1 1 d . . .
H01E H 0.6862 1.0723 0.9238 0.083 Uiso 1 1 calc R . .
C01F C 0.4808(3) 0.7055(11) 0.8588(4) 0.093(3) Uani 1 1 d . . .
H01F H 0.4809 0.7647 0.8829 0.112 Uiso 1 1 calc R . .
C8A C 0.6218(2) 0.4567(11) 0.6410(4) 0.089(2) Uani 1 1 d . . .
H8A H 0.5978 0.5158 0.6170 0.106 Uiso 1 1 calc R . .
C11A C 0.6910(2) 0.2691(8) 0.7077(2) 0.0621(15) Uani 1 1 d . . .
O01I O 0.5885(3) 1.0314(10) 0.6279(3) 0.146(3) Uani 1 1 d . . .
C01J C 0.5897(4) 0.1530(11) 0.7554(6) 0.120(4) Uani 1 1 d . . .
H01J H 0.6159 0.1042 0.7747 0.144 Uiso 1 1 calc R . .
C12A C 0.7274(2) 0.1640(9) 0.7355(2) 0.0653(16) Uani 1 1 d . . .
H12A H 0.7326 0.0966 0.7613 0.078 Uiso 1 1 calc R . .
C01L C 0.5782(2) 0.2476(9) 0.7789(3) 0.0788(19) Uani 1 1 d . . .
H01L H 0.5968 0.2628 0.8144 0.095 Uiso 1 1 calc R . .
C8 C 0.8131(2) 0.2560(10) 0.6273(3) 0.077(2) Uani 1 1 d . . .
H8 H 0.8098 0.2054 0.5997 0.093 Uiso 1 1 calc R . .
C13 C 0.7791(2) 0.5631(8) 0.7721(3) 0.0654(16) Uani 1 1 d . . .
C01O C 0.6311(3) 0.8978(14) 0.9721(4) 0.107(3) Uani 1 1 d . . .
H01O H 0.6162 0.8607 0.9834 0.129 Uiso 1 1 calc R . .
C4 C 0.6125(2) 0.1412(12) 0.4716(3) 0.090(3) Uani 1 1 d . . .
H4 H 0.5996 0.1526 0.4367 0.108 Uiso 1 1 calc R . .
C01Q C 0.48290(17) 0.5181(8) 0.7919(2) 0.0623(15) Uani 1 1 d . . .
C5A C 0.6591(2) 0.6462(14) 0.5281(3) 0.109(4) Uani 1 1 d . . .
H5A H 0.6331 0.6051 0.5163 0.130 Uiso 1 1 calc R . .
C01S C 0.49194(19) 0.4151(9) 0.7647(2) 0.0644(16) Uani 1 1 d . . .
H01S H 0.4713 0.3477 0.7388 0.077 Uiso 1 1 calc R . .
C18A C 0.7986(2) -0.0028(10) 0.7204(4) 0.083(2) Uani 1 1 d . . .
H18A H 0.7817 0.0122 0.6849 0.100 Uiso 1 1 calc R . .
C17 C 0.7422(3) 0.7331(11) 0.7899(4) 0.095(3) Uani 1 1 d . . .
H17 H 0.7202 0.8031 0.7789 0.114 Uiso 1 1 calc R . .
C01V C 0.6860(2) 0.5093(10) 0.8734(3) 0.0753(19) Uani 1 1 d . . .
H01V H 0.7107 0.4630 0.9015 0.090 Uiso 1 1 calc R . .
C01W C 0.4853(3) 0.7859(13) 0.6767(3) 0.096(3) Uani 1 1 d . . .
H01W H 0.4969 0.7219 0.6651 0.116 Uiso 1 1 calc R . .
C01X C 0.6405(2) 0.3913(12) 1.0282(2) 0.087(2) Uani 1 1 d . . .
H01X H 0.6622 0.4028 1.0632 0.104 Uiso 1 1 calc R . .
C4A C 0.6638(3) 0.7299(16) 0.4953(4) 0.115(4) Uani 1 1 d . . .
H4A H 0.6411 0.7399 0.4606 0.138 Uiso 1 1 calc R . .
C01Z C 0.57462(18) 0.3558(11) 0.9244(2) 0.0727(17) Uani 1 1 d . . .
H01Z H 0.5525 0.3440 0.8894 0.087 Uiso 1 1 calc R . .
C020 C 0.6691(3) 0.9766(16) 1.0057(3) 0.112(3) Uani 1 1 d . . .
H020 H 0.6818 0.9814 1.0407 0.134 Uiso 1 1 calc R . .
C13A C 0.7884(2) 0.0704(8) 0.7491(3) 0.0706(18) Uani 1 1 d . . .
C17A C 0.8346(4) -0.0998(12) 0.7447(6) 0.130(5) Uani 1 1 d . . .
H17A H 0.8416 -0.1501 0.7257 0.156 Uiso 1 1 calc R . .
C023 C 0.5393(2) 0.3209(8) 0.7507(3) 0.0696(17) Uani 1 1 d . . .
O024 O 0.4608(3) 0.2814(10) 0.8721(3) 0.153(3) Uani 1 1 d . . .
C1 C 0.6500(2) 0.1051(10) 0.5755(2) 0.0712(16) Uani 1 1 d . . .
H1 H 0.6629 0.0929 0.6104 0.085 Uiso 1 1 calc R . .
C026 C 0.6474(3) 0.6403(11) 0.7913(3) 0.088(2) Uani 1 1 d . . .
H026 H 0.6456 0.6797 0.7635 0.105 Uiso 1 1 calc R . .
C027 C 0.7454(3) 1.2068(13) 1.0059(5) 0.126(4) Uani 1 1 d . . .
H02A H 0.7277 1.2878 0.9810 0.189 Uiso 1 1 calc R . .
H02B H 0.7524 1.1297 0.9906 0.189 Uiso 1 1 calc R . .
H02C H 0.7708 1.2548 1.0351 0.189 Uiso 1 1 calc R . .
C10 C 0.8561(2) 0.3881(12) 0.7081(4) 0.093(3) Uani 1 1 d . . .
H10 H 0.8822 0.4260 0.7361 0.112 Uiso 1 1 calc R . .
C029 C 0.4456(3) 0.6211(12) 0.8203(4) 0.099(3) Uani 1 1 d . . .
H029 H 0.4208 0.6294 0.8166 0.118 Uiso 1 1 calc R . .
C14 C 0.8093(3) 0.5342(12) 0.8242(3) 0.090(2) Uani 1 1 d . . .
H14 H 0.8323 0.4697 0.8355 0.108 Uiso 1 1 calc R . .
C9 C 0.8516(3) 0.3101(12) 0.6681(3) 0.089(2) Uani 1 1 d . . .
H9 H 0.8749 0.2943 0.6689 0.107 Uiso 1 1 calc R . .
C3 C 0.5899(2) 0.0744(12) 0.4873(3) 0.083(2) Uani 1 1 d . . .
O02D O 0.6448(3) 0.855(2) 0.6587(5) 0.200(5) Uani 1 1 d . . .
C02E C 0.4461(3) 0.8514(18) 0.6418(4) 0.119(4) Uani 1 1 d . . .
H02E H 0.4307 0.8251 0.6071 0.142 Uiso 1 1 calc R . .
C02F C 0.4302(3) 0.9492(16) 0.6563(4) 0.117(4) Uani 1 1 d . . .
H02F H 0.4044 0.9981 0.6319 0.140 Uiso 1 1 calc R . .
C02G C 0.6830(2) 0.5618(12) 0.8312(4) 0.092(3) Uani 1 1 d . . .
H02G H 0.7051 0.5440 0.8297 0.111 Uiso 1 1 calc R . .
C02H C 0.4469(2) 0.5251(11) 0.7873(4) 0.087(2) Uani 1 1 d . . .
H02H H 0.4234 0.4655 0.7622 0.104 Uiso 1 1 calc R . .
C16A C 0.8593(4) -0.1190(15) 0.7979(7) 0.133(5) Uani 1 1 d . . .
H16A H 0.8837 -0.1800 0.8153 0.160 Uiso 1 1 calc R . .
C02J C 0.6021(2) 0.3236(12) 1.0113(3) 0.085(2) Uani 1 1 d . . .
C02K C 0.5620(6) 0.1313(14) 0.7030(7) 0.139(5) Uani 1 1 d . . .
H02K H 0.5693 0.0679 0.6864 0.167 Uiso 1 1 calc R . .
C2 C 0.6084(2) 0.0583(11) 0.5389(3) 0.086(2) Uani 1 1 d . . .
H2 H 0.5932 0.0164 0.5492 0.103 Uiso 1 1 calc R . .
C9A C 0.6259(3) 0.3694(13) 0.6806(5) 0.108(3) Uani 1 1 d . . .
H9A H 0.6051 0.3773 0.6847 0.129 Uiso 1 1 calc R . .
C02N C 0.5696(2) 0.3093(12) 0.9604(3) 0.091(3) Uani 1 1 d . . .
H02N H 0.5440 0.2682 0.9499 0.109 Uiso 1 1 calc R . .
C15 C 0.8054(4) 0.6006(18) 0.8592(4) 0.118(4) Uani 1 1 d . . .
H15 H 0.8252 0.5772 0.8941 0.141 Uiso 1 1 calc R . .
C02P C 0.5109(3) 0.2966(13) 0.6986(4) 0.105(3) Uani 1 1 d . . .
H02P H 0.4841 0.3407 0.6789 0.126 Uiso 1 1 calc R . .
C16 C 0.7740(4) 0.6973(16) 0.8440(4) 0.117(4) Uani 1 1 d . . .
H16 H 0.7722 0.7433 0.8683 0.140 Uiso 1 1 calc R . .
C19A C 0.7388(5) 0.9561(13) 0.4931(5) 0.133(5) Uani 1 1 d . . .
H19A H 0.7345 1.0025 0.4635 0.199 Uiso 1 1 calc R . .
H19B H 0.7614 0.8803 0.5088 0.199 Uiso 1 1 calc R . .
H19C H 0.7457 1.0385 0.5175 0.199 Uiso 1 1 calc R . .
O02S O 0.5795(4) 0.7892(12) 0.5902(4) 0.162(3) Uani 1 1 d . . .
C10A C 0.6594(3) 0.2748(11) 0.7127(3) 0.085(2) Uani 1 1 d . . .
H10A H 0.6612 0.2144 0.7377 0.102 Uiso 1 1 calc R . .
C02U C 0.5250(6) 0.201(2) 0.6766(6) 0.154(6) Uani 1 1 d . . .
H02U H 0.5069 0.1857 0.6411 0.185 Uiso 1 1 calc R . .
C14A C 0.8128(3) 0.0483(13) 0.8026(3) 0.101(3) Uani 1 1 d . . .
H14A H 0.8063 0.0948 0.8227 0.122 Uiso 1 1 calc R . .
C15A C 0.8478(4) -0.0505(19) 0.8229(6) 0.149(6) Uani 1 1 d . . .
H15A H 0.8647 -0.0690 0.8583 0.179 Uiso 1 1 calc R . .
O02X O 0.4894(3) 0.0386(12) 0.9106(4) 0.161(3) Uani 1 1 d . . .
O02Y O 0.7505(5) 0.985(2) 0.9043(5) 0.252(7) Uani 1 1 d . . .
C02Z C 0.5622(5) 0.211(3) 1.0351(5) 0.196(9) Uani 1 1 d . . .
H02D H 0.5386 0.2736 1.0084 0.294 Uiso 1 1 calc R . .
H02I H 0.5619 0.2040 1.0641 0.294 Uiso 1 1 calc R . .
H02J H 0.5604 0.1062 1.0223 0.294 Uiso 1 1 calc R . .
C19 C 0.5281(4) -0.043(3) 0.4651(5) 0.210(10) Uani 1 1 d . . .
H19D H 0.4983 -0.0351 0.4385 0.315 Uiso 1 1 calc R . .
H19E H 0.5353 0.0053 0.4961 0.315 Uiso 1 1 calc R . .
H19F H 0.5362 -0.1534 0.4715 0.315 Uiso 1 1 calc R . .
O2 O 0.4251(3) 0.056(2) 0.8319(6) 0.266(9) Uani 1 1 d . . .
O3 O 0.5927(6) 0.806(2) 0.6679(7) 0.294(11) Uani 1 1 d . . .
O9 O 0.3467(4) 0.230(2) 0.5987(6) 0.265(9) Uani 1 1 d . . .
O8 O 0.6987(6) 1.132(5) 0.8413(11) 0.60(4) Uani 1 1 d . . .
O6 O 0.4861(3) 0.104(2) 0.8414(5) 0.202(5) Uani 1 1 d . . .
O10 O 0.7630(8) 1.125(4) 0.8619(8) 0.41(2) Uani 1 1 d . . .
O12 O 0.3610(13) 0.376(5) 0.6600(11) 0.61(4) Uani 1 1 d . . .
O13 O 0.4008(5) 0.380(4) 0.6389(8) 0.400(19) Uani 1 1 d . . .
O4 O 0.3384(7) 0.443(4) 0.6021(19) 0.95(7) Uani 1 1 d . . .
O5 O 0.7436(15) 1.204(4) 0.9032(12) 0.59(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
Ni01 N007 2.160(5) . ?
Ni01 N008 1.963(4) . ?
Ni01 N00A 1.966(4) . ?
Ni01 N00D 2.211(5) . ?
Ni01 N00F 2.149(5) . ?
Ni01 N00I 2.206(5) . ?
Ni02 N009 1.967(4) . ?
Ni02 N00B 1.962(4) . ?
Ni02 N00C 2.154(5) . ?
Ni02 N00E 2.146(5) . ?
Ni02 N00G 2.200(5) . ?
Ni02 N00N 2.201(5) . ?
Cl03 O01I 1.416(9) . ?
Cl03 O02D 1.417(10) . ?
Cl03 O02S 1.555(10) . ?
Cl03 O3 1.259(11) . ?
Cl04 O024 1.414(9) . ?
Cl04 O02X 1.587(10) . ?
Cl04 O2 1.241(11) . ?
Cl04 O6 1.413(10) . ?
Cl05 O02Y 1.353(15) . ?
Cl05 O8 1.14(2) . ?
Cl05 O10 1.339(18) . ?
Cl05 O5 1.25(3) . ?
Cl06 O9 1.331(13) . ?
Cl06 O12 1.071(18) . ?
Cl06 O13 1.327(18) . ?
Cl06 O4 1.16(3) . ?
N007 C00Q 1.269(8) . ?
N007 C011 1.408(8) . ?
N008 C00O 1.326(8) . ?
N008 C014 1.354(8) . ?
N009 C7A 1.316(9) . ?
N009 C11A 1.329(8) . ?
N00A C01A 1.327(9) . ?
N00A C01Q 1.342(8) . ?
N00B C11 1.336(8) . ?
N00B C7 1.320(8) . ?
N00C C12 1.294(8) . ?
N00C C13 1.411(8) . ?
N00D N00M 1.253(7) . ?
N00D C012 1.410(8) . ?
N00E C12A 1.282(8) . ?
N00E C13A 1.411(8) . ?
N00F C01S 1.277(8) . ?
N00F C023 1.416(8) . ?
N00G N00L 1.273(7) . ?
N00G C6A 1.409(8) . ?
N00H N00I 1.260(6) . ?
N00H C00O 1.391(8) . ?
N00I C01C 1.407(8) . ?
N00J N00N 1.274(6) . ?
N00J C7 1.397(8) . ?
O00K C00T 1.352(9) . ?
O00K C027 1.437(13) . ?
N00L C7A 1.420(9) . ?
N00M C01A 1.420(9) . ?
N00N C6 1.423(8) . ?
C00O C01V 1.379(9) . ?
O1A C3A 1.361(9) . ?
O1A C19A 1.414(13) . ?
C00Q H00Q 0.9300 . ?
C00Q C014 1.450(9) . ?
C1A H1A 0.9300 . ?
C1A C6A 1.368(9) . ?
C1A C2A 1.381(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.399(9) . ?
C5 C4 1.384(10) . ?
C00T C01E 1.374(11) . ?
C00T C020 1.396(13) . ?
C6A C5A 1.409(10) . ?
C00V H00V 0.9300 . ?
C00V C011 1.381(10) . ?
C00V C01D 1.375(10) . ?
C11 C12 1.466(10) . ?
C11 C10 1.405(9) . ?
C00X H00X 0.9300 . ?
C00X C012 1.384(9) . ?
C00X C01E 1.372(9) . ?
C00Y H00Y 0.9300 . ?
C00Y C01C 1.410(9) . ?
C00Y C01X 1.376(10) . ?
O00Z C02J 1.371(9) . ?
O00Z C02Z 1.439(14) . ?
C7 C8 1.398(9) . ?
C011 C01W 1.349(11) . ?
C012 C01O 1.403(10) . ?
C3A C2A 1.365(11) . ?
C3A C4A 1.397(13) . ?
C014 C026 1.396(9) . ?
C12 H12 0.9300 . ?
C6 C1 1.384(8) . ?
C2A H2A 0.9300 . ?
O1 C3 1.348(9) . ?
O1 C19 1.412(14) . ?
C7A C8A 1.382(10) . ?
C01A C01F 1.376(9) . ?
C18 H18 0.9300 . ?
C18 C13 1.348(10) . ?
C18 C17 1.376(11) . ?
C01C C01Z 1.388(9) . ?
C01D H01D 0.9300 . ?
C01D C02F 1.428(15) . ?
C01E H01E 0.9300 . ?
C01F H01F 0.9300 . ?
C01F C029 1.382(13) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.410(14) . ?
C11A C12A 1.453(10) . ?
C11A C10A 1.379(9) . ?
C01J H01J 0.9300 . ?
C01J C01L 1.370(12) . ?
C01J C02K 1.372(19) . ?
C12A H12A 0.9300 . ?
C01L H01L 0.9300 . ?
C01L C023 1.381(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.362(11) . ?
C13 C14 1.384(11) . ?
C01O H01O 0.9300 . ?
C01O C020 1.387(12) . ?
C4 H4 0.9300 . ?
C4 C3 1.406(11) . ?
C01Q C01S 1.440(10) . ?
C01Q C02H 1.364(9) . ?
C5A H5A 0.9300 . ?
C5A C4A 1.389(12) . ?
C01S H01S 0.9300 . ?
C18A H18A 0.9300 . ?
C18A C13A 1.380(11) . ?
C18A C17A 1.405(12) . ?
C17 H17 0.9300 . ?
C17 C16 1.445(15) . ?
C01V H01V 0.9300 . ?
C01V C02G 1.385(11) . ?
C01W H01W 0.9300 . ?
C01W C02E 1.375(13) . ?
C01X H01X 0.9300 . ?
C01X C02J 1.402(11) . ?
C4A H4A 0.9300 . ?
C01Z H01Z 0.9300 . ?
C01Z C02N 1.374(10) . ?
C020 H020 0.9300 . ?
C13A C14A 1.402(11) . ?
C17A H17A 0.9300 . ?
C17A C16A 1.390(19) . ?
C023 C02P 1.370(11) . ?
C1 H1 0.9300 . ?
C1 C2 1.392(9) . ?
C026 H026 0.9300 . ?
C026 C02G 1.379(12) . ?
C027 H02A 0.9600 . ?
C027 H02B 0.9600 . ?
C027 H02C 0.9600 . ?
C10 H10 0.9300 . ?
C10 C9 1.378(12) . ?
C029 H029 0.9300 . ?
C029 C02H 1.373(13) . ?
C14 H14 0.9300 . ?
C14 C15 1.368(12) . ?
C9 H9 0.9300 . ?
C3 C2 1.375(10) . ?
C02E H02E 0.9300 . ?
C02E C02F 1.297(17) . ?
C02F H02F 0.9300 . ?
C02G H02G 0.9300 . ?
C02H H02H 0.9300 . ?
C16A H16A 0.9300 . ?
C16A C15A 1.30(2) . ?
C02J C02N 1.356(10) . ?
C02K H02K 0.9300 . ?
C02K C02U 1.31(2) . ?
C2 H2 0.9300 . ?
C9A H9A 0.9300 . ?
C9A C10A 1.346(13) . ?
C02N H02N 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.315(16) . ?
C02P H02P 0.9300 . ?
C02P C02U 1.408(17) . ?
C16 H16 0.9300 . ?
C19A H19A 0.9600 . ?
C19A H19B 0.9600 . ?
C19A H19C 0.9600 . ?
C10A H10A 0.9300 . ?
C02U H02U 0.9300 . ?
C14A H14A 0.9300 . ?
C14A C15A 1.402(18) . ?
C15A H15A 0.9300 . ?
C02Z H02D 0.9600 . ?
C02Z H02I 0.9600 . ?
C02Z H02J 0.9600 . ?
C19 H19D 0.9600 . ?
C19 H19E 0.9600 . ?
C19 H19F 0.9600 . ?
O8 O5 1.81(5) . ?
O12 O4 1.62(6) . ?

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
N007 Ni01 N00D 102.4(2) . . ?
N007 Ni01 N00I 151.01(18) . . ?
N008 Ni01 N007 77.81(19) . . ?
N008 Ni01 N00A 178.8(3) . . ?
N008 Ni01 N00D 106.7(2) . . ?
N008 Ni01 N00F 102.6(2) . . ?
N008 Ni01 N00I 73.22(19) . . ?
N00A Ni01 N007 103.1(2) . . ?
N00A Ni01 N00D 73.8(2) . . ?
N00A Ni01 N00F 76.9(2) . . ?
N00A Ni01 N00I 105.8(2) . . ?
N00F Ni01 N007 85.4(2) . . ?
N00F Ni01 N00D 150.71(19) . . ?
N00F Ni01 N00I 101.96(19) . . ?
N00I Ni01 N00D 84.99(19) . . ?
N009 Ni02 N00C 102.8(2) . . ?
N009 Ni02 N00E 77.4(2) . . ?
N009 Ni02 N00G 73.8(2) . . ?
N009 Ni02 N00N 106.0(2) . . ?
N00B Ni02 N009 179.2(3) . . ?
N00B Ni02 N00C 77.81(19) . . ?
N00B Ni02 N00E 102.2(2) . . ?
N00B Ni02 N00G 106.6(2) . . ?
N00B Ni02 N00N 73.45(19) . . ?
N00C Ni02 N00G 101.9(2) . . ?
N00C Ni02 N00N 151.24(18) . . ?
N00E Ni02 N00C 85.5(2) . . ?
N00E Ni02 N00G 151.18(19) . . ?
N00E Ni02 N00N 101.4(2) . . ?
N00N Ni02 N00G 85.4(2) . . ?
O01I Cl03 O02D 112.4(8) . . ?
O01I Cl03 O02S 100.6(6) . . ?
O02D Cl03 O02S 97.7(7) . . ?
O3 Cl03 O01I 114.3(7) . . ?
O3 Cl03 O02D 120.9(9) . . ?
O3 Cl03 O02S 107.0(11) . . ?
O024 Cl04 O02X 99.8(6) . . ?
O2 Cl04 O024 115.3(7) . . ?
O2 Cl04 O02X 106.7(10) . . ?
O2 Cl04 O6 120.8(9) . . ?
O6 Cl04 O024 112.3(9) . . ?
O6 Cl04 O02X 97.6(7) . . ?
O8 Cl05 O02Y 123.5(16) . . ?
O8 Cl05 O10 128.4(19) . . ?
O8 Cl05 O5 98(3) . . ?
O10 Cl05 O02Y 102.6(16) . . ?
O5 Cl05 O02Y 90.8(13) . . ?
O5 Cl05 O10 104(2) . . ?
O12 Cl06 O9 123(2) . . ?
O12 Cl06 O13 122(2) . . ?
O12 Cl06 O4 93(4) . . ?
O13 Cl06 O9 106.4(16) . . ?
O4 Cl06 O9 94.4(14) . . ?
O4 Cl06 O13 113(3) . . ?
C00Q N007 Ni01 111.3(4) . . ?
C00Q N007 C011 120.8(6) . . ?
C011 N007 Ni01 127.1(4) . . ?
C00O N008 Ni01 120.0(4) . . ?
C00O N008 C014 121.7(5) . . ?
C014 N008 Ni01 118.0(4) . . ?
C7A N009 Ni02 119.7(4) . . ?
C7A N009 C11A 121.4(5) . . ?
C11A N009 Ni02 118.7(4) . . ?
C01A N00A Ni01 119.5(4) . . ?
C01A N00A C01Q 121.1(5) . . ?
C01Q N00A Ni01 119.3(4) . . ?
C11 N00B Ni02 118.9(4) . . ?
C7 N00B Ni02 119.5(4) . . ?
C7 N00B C11 121.3(5) . . ?
C12 N00C Ni02 111.6(4) . . ?
C12 N00C C13 120.7(6) . . ?
C13 N00C Ni02 126.9(4) . . ?
N00M N00D Ni01 115.4(4) . . ?
N00M N00D C012 115.6(5) . . ?
C012 N00D Ni01 126.6(4) . . ?
C12A N00E Ni02 111.9(4) . . ?
C12A N00E C13A 120.8(6) . . ?
C13A N00E Ni02 126.7(4) . . ?
C01S N00F Ni01 111.7(4) . . ?
C01S N00F C023 121.4(5) . . ?
C023 N00F Ni01 126.3(4) . . ?
N00L N00G Ni02 115.3(4) . . ?
N00L N00G C6A 114.7(5) . . ?
C6A N00G Ni02 127.3(4) . . ?
N00I N00H C00O 112.8(5) . . ?
N00H N00I Ni01 115.7(4) . . ?
N00H N00I C01C 116.0(5) . . ?
C01C N00I Ni01 125.8(4) . . ?
N00N N00J C7 111.4(5) . . ?
C00T O00K C027 117.3(7) . . ?
N00G N00L C7A 112.0(5) . . ?
N00D N00M C01A 112.8(5) . . ?
N00J N00N Ni02 116.1(4) . . ?
N00J N00N C6 115.3(5) . . ?
C6 N00N Ni02 125.8(4) . . ?
N008 C00O N00H 117.0(5) . . ?
N008 C00O C01V 120.9(6) . . ?
C01V C00O N00H 122.1(6) . . ?
C3A O1A C19A 117.5(7) . . ?
N007 C00Q H00Q 120.6 . . ?
N007 C00Q C014 118.8(6) . . ?
C014 C00Q H00Q 120.6 . . ?
C6A C1A H1A 118.9 . . ?
C6A C1A C2A 122.2(6) . . ?
C2A C1A H1A 118.9 . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
C4 C5 C6 118.6(6) . . ?
O00K C00T C01E 125.1(8) . . ?
O00K C00T C020 113.4(7) . . ?
C01E C00T C020 121.4(6) . . ?
C1A C6A N00G 118.9(6) . . ?
C1A C6A C5A 120.1(6) . . ?
C5A C6A N00G 120.9(6) . . ?
C011 C00V H00V 120.5 . . ?
C01D C00V H00V 120.5 . . ?
C01D C00V C011 119.1(8) . . ?
N00B C11 C12 113.3(5) . . ?
N00B C11 C10 120.1(6) . . ?
C10 C11 C12 126.5(6) . . ?
C012 C00X H00X 119.2 . . ?
C01E C00X H00X 119.2 . . ?
C01E C00X C012 121.5(6) . . ?
C01C C00Y H00Y 120.6 . . ?
C01X C00Y H00Y 120.6 . . ?
C01X C00Y C01C 118.7(6) . . ?
C02J O00Z C02Z 114.7(8) . . ?
N00B C7 N00J 118.2(5) . . ?
N00B C7 C8 120.8(6) . . ?
N00J C7 C8 120.9(6) . . ?
C00V C011 N007 118.9(6) . . ?
C01W C011 N007 121.3(7) . . ?
C01W C011 C00V 119.8(7) . . ?
C00X C012 N00D 119.3(6) . . ?
C00X C012 C01O 119.5(6) . . ?
C01O C012 N00D 121.1(6) . . ?
O1A C3A C2A 125.6(7) . . ?
O1A C3A C4A 112.5(7) . . ?
C2A C3A C4A 121.7(6) . . ?
N008 C014 C00Q 113.0(5) . . ?
N008 C014 C026 119.7(6) . . ?
C026 C014 C00Q 127.4(6) . . ?
N00C C12 C11 117.3(6) . . ?
N00C C12 H12 121.4 . . ?
C11 C12 H12 121.4 . . ?
C5 C6 N00N 122.4(5) . . ?
C1 C6 N00N 116.7(5) . . ?
C1 C6 C5 120.8(6) . . ?
C1A C2A H2A 121.1 . . ?
C3A C2A C1A 117.8(7) . . ?
C3A C2A H2A 121.1 . . ?
C3 O1 C19 115.5(8) . . ?
N009 C7A N00L 117.2(6) . . ?
N009 C7A C8A 122.3(7) . . ?
C8A C7A N00L 120.5(6) . . ?
N00A C01A N00M 117.0(5) . . ?
N00A C01A C01F 121.7(7) . . ?
C01F C01A N00M 121.3(7) . . ?
C13 C18 H18 119.4 . . ?
C13 C18 C17 121.2(8) . . ?
C17 C18 H18 119.4 . . ?
N00I C01C C00Y 123.0(6) . . ?
C01Z C01C N00I 117.0(5) . . ?
C01Z C01C C00Y 120.0(6) . . ?
C00V C01D H01D 120.5 . . ?
C00V C01D C02F 119.1(9) . . ?
C02F C01D H01D 120.5 . . ?
C00T C01E H01E 120.6 . . ?
C00X C01E C00T 118.7(7) . . ?
C00X C01E H01E 120.6 . . ?
C01A C01F H01F 121.5 . . ?
C01A C01F C029 117.1(8) . . ?
C029 C01F H01F 121.5 . . ?
C7A C8A H8A 122.3 . . ?
C7A C8A C9A 115.5(7) . . ?
C9A C8A H8A 122.3 . . ?
N009 C11A C12A 113.1(5) . . ?
N009 C11A C10A 120.3(6) . . ?
C10A C11A C12A 126.4(6) . . ?
C01L C01J H01J 120.4 . . ?
C01L C01J C02K 119.2(11) . . ?
C02K C01J H01J 120.4 . . ?
N00E C12A C11A 117.8(6) . . ?
N00E C12A H12A 121.1 . . ?
C11A C12A H12A 121.1 . . ?
C01J C01L H01L 119.5 . . ?
C01J C01L C023 121.0(9) . . ?
C023 C01L H01L 119.5 . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 119.0(7) . . ?
C9 C8 H8 120.5 . . ?
C18 C13 N00C 119.7(6) . . ?
C18 C13 C14 120.2(7) . . ?
C14 C13 N00C 120.1(7) . . ?
C012 C01O H01O 120.4 . . ?
C020 C01O C012 119.1(8) . . ?
C020 C01O H01O 120.4 . . ?
C5 C4 H4 119.8 . . ?
C5 C4 C3 120.5(6) . . ?
C3 C4 H4 119.8 . . ?
N00A C01Q C01S 111.9(5) . . ?
N00A C01Q C02H 120.0(7) . . ?
C02H C01Q C01S 127.8(6) . . ?
C6A C5A H5A 121.1 . . ?
C4A C5A C6A 117.9(8) . . ?
C4A C5A H5A 121.1 . . ?
N00F C01S C01Q 118.9(6) . . ?
N00F C01S H01S 120.5 . . ?
C01Q C01S H01S 120.5 . . ?
C13A C18A H18A 119.9 . . ?
C13A C18A C17A 120.1(10) . . ?
C17A C18A H18A 119.9 . . ?
C18 C17 H17 121.6 . . ?
C18 C17 C16 116.8(9) . . ?
C16 C17 H17 121.6 . . ?
C00O C01V H01V 120.7 . . ?
C00O C01V C02G 118.7(6) . . ?
C02G C01V H01V 120.7 . . ?
C011 C01W H01W 119.6 . . ?
C011 C01W C02E 120.8(10) . . ?
C02E C01W H01W 119.6 . . ?
C00Y C01X H01X 120.1 . . ?
C00Y C01X C02J 119.8(6) . . ?
C02J C01X H01X 120.1 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A C3A 120.0(8) . . ?
C5A C4A H4A 120.0 . . ?
C01C C01Z H01Z 119.8 . . ?
C02N C01Z C01C 120.4(6) . . ?
C02N C01Z H01Z 119.8 . . ?
C00T C020 H020 120.4 . . ?
C01O C020 C00T 119.2(8) . . ?
C01O C020 H020 120.4 . . ?
C18A C13A N00E 118.3(6) . . ?
C18A C13A C14A 121.6(7) . . ?
C14A C13A N00E 120.2(7) . . ?
C18A C17A H17A 120.8 . . ?
C16A C17A C18A 118.4(12) . . ?
C16A C17A H17A 120.8 . . ?
C01L C023 N00F 119.0(6) . . ?
C02P C023 N00F 120.6(7) . . ?
C02P C023 C01L 120.4(8) . . ?
C6 C1 H1 119.9 . . ?
C6 C1 C2 120.2(6) . . ?
C2 C1 H1 119.9 . . ?
C014 C026 H026 120.7 . . ?
C02G C026 C014 118.6(7) . . ?
C02G C026 H026 120.7 . . ?
O00K C027 H02A 109.5 . . ?
O00K C027 H02B 109.5 . . ?
O00K C027 H02C 109.5 . . ?
H02A C027 H02B 109.5 . . ?
H02A C027 H02C 109.5 . . ?
H02B C027 H02C 109.5 . . ?
C11 C10 H10 120.7 . . ?
C9 C10 C11 118.6(7) . . ?
C9 C10 H10 120.7 . . ?
C01F C029 H029 119.6 . . ?
C02H C029 C01F 120.7(7) . . ?
C02H C029 H029 119.6 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(10) . . ?
C15 C14 H14 120.0 . . ?
C8 C9 C10 120.1(6) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
O1 C3 C4 116.0(6) . . ?
O1 C3 C2 123.6(7) . . ?
C2 C3 C4 120.3(6) . . ?
C01W C02E H02E 119.4 . . ?
C02F C02E C01W 121.3(11) . . ?
C02F C02E H02E 119.4 . . ?
C01D C02F H02F 120.1 . . ?
C02E C02F C01D 119.7(8) . . ?
C02E C02F H02F 120.1 . . ?
C01V C02G H02G 119.9 . . ?
C026 C02G C01V 120.3(6) . . ?
C026 C02G H02G 119.9 . . ?
C01Q C02H C029 119.2(7) . . ?
C01Q C02H H02H 120.4 . . ?
C029 C02H H02H 120.4 . . ?
C17A C16A H16A 120.5 . . ?
C15A C16A C17A 119.0(11) . . ?
C15A C16A H16A 120.5 . . ?
O00Z C02J C01X 113.2(7) . . ?
C02N C02J O00Z 125.4(7) . . ?
C02N C02J C01X 121.2(7) . . ?
C01J C02K H02K 120.3 . . ?
C02U C02K C01J 119.4(11) . . ?
C02U C02K H02K 120.3 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.6(7) . . ?
C3 C2 H2 120.2 . . ?
C8A C9A H9A 119.2 . . ?
C10A C9A C8A 121.5(7) . . ?
C10A C9A H9A 119.2 . . ?
C01Z C02N H02N 120.1 . . ?
C02J C02N C01Z 119.8(7) . . ?
C02J C02N H02N 120.1 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(10) . . ?
C16 C15 H15 119.7 . . ?
C023 C02P H02P 122.1 . . ?
C023 C02P C02U 115.9(12) . . ?
C02U C02P H02P 122.1 . . ?
C17 C16 H16 119.5 . . ?
C15 C16 C17 121.1(9) . . ?
C15 C16 H16 119.5 . . ?
O1A C19A H19A 109.5 . . ?
O1A C19A H19B 109.5 . . ?
O1A C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C11A C10A H10A 120.6 . . ?
C9A C10A C11A 118.8(8) . . ?
C9A C10A H10A 120.6 . . ?
C02K C02U C02P 124.2(13) . . ?
C02K C02U H02U 117.9 . . ?
C02P C02U H02U 117.9 . . ?
C13A C14A H14A 123.2 . . ?
C15A C14A C13A 113.7(11) . . ?
C15A C14A H14A 123.2 . . ?
C16A C15A C14A 127.2(13) . . ?
C16A C15A H15A 116.4 . . ?
C14A C15A H15A 116.4 . . ?
O00Z C02Z H02D 109.5 . . ?
O00Z C02Z H02I 109.5 . . ?
O00Z C02Z H02J 109.5 . . ?
H02D C02Z H02I 109.5 . . ?
H02D C02Z H02J 109.5 . . ?
H02I C02Z H02J 109.5 . . ?
O1 C19 H19D 109.5 . . ?
O1 C19 H19E 109.5 . . ?
O1 C19 H19F 109.5 . . ?
H19D C19 H19E 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
Cl05 O8 O5 43.4(13) . . ?
Cl06 O12 O4 45.4(17) . . ?
Cl06 O4 O12 41(2) . . ?
Cl05 O5 O8 38.8(19) . . ?

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
Ni01 N007 C00Q C014 -8.0(8) . . . . ?
Ni01 N007 C011 C00V 52.0(8) . . . . ?
Ni01 N007 C011 C01W -126.8(7) . . . . ?
Ni01 N008 C00O N00H -4.9(8) . . . . ?
Ni01 N008 C00O C01V 173.8(6) . . . . ?
Ni01 N008 C014 C00Q 7.0(8) . . . . ?
Ni01 N008 C014 C026 -172.0(6) . . . . ?
Ni01 N00A C01A N00M -1.5(9) . . . . ?
Ni01 N00A C01A C01F 178.4(7) . . . . ?
Ni01 N00A C01Q C01S 9.5(8) . . . . ?
Ni01 N00A C01Q C02H -175.6(6) . . . . ?
Ni01 N00D N00M C01A -14.0(7) . . . . ?
Ni01 N00D C012 C00X 45.7(8) . . . . ?
Ni01 N00D C012 C01O -134.8(7) . . . . ?
Ni01 N00F C01S C01Q -6.9(7) . . . . ?
Ni01 N00F C023 C01L 49.4(8) . . . . ?
Ni01 N00F C023 C02P -132.2(7) . . . . ?
Ni01 N00I C01C C00Y -132.9(6) . . . . ?
Ni01 N00I C01C C01Z 44.9(9) . . . . ?
Ni02 N009 C7A N00L 1.5(9) . . . . ?
Ni02 N009 C7A C8A -178.8(6) . . . . ?
Ni02 N009 C11A C12A -8.9(8) . . . . ?
Ni02 N009 C11A C10A 176.1(6) . . . . ?
Ni02 N00B C11 C12 -5.8(8) . . . . ?
Ni02 N00B C11 C10 171.4(6) . . . . ?
Ni02 N00B C7 N00J 4.5(8) . . . . ?
Ni02 N00B C7 C8 -172.5(6) . . . . ?
Ni02 N00C C12 C11 8.7(8) . . . . ?
Ni02 N00C C13 C18 -53.0(8) . . . . ?
Ni02 N00C C13 C14 127.4(7) . . . . ?
Ni02 N00E C12A C11A 7.1(7) . . . . ?
Ni02 N00E C13A C18A -50.0(9) . . . . ?
Ni02 N00E C13A C14A 131.0(7) . . . . ?
Ni02 N00G N00L C7A 15.4(7) . . . . ?
Ni02 N00G C6A C1A -45.8(8) . . . . ?
Ni02 N00G C6A C5A 133.4(7) . . . . ?
Ni02 N00N C6 C5 132.9(6) . . . . ?
Ni02 N00N C6 C1 -45.6(8) . . . . ?
N007 Ni01 N008 C00O 177.6(6) . . . . ?
N007 Ni01 N008 C014 -8.5(5) . . . . ?
N007 Ni01 N00A C01A -103.6(5) . . . . ?
N007 Ni01 N00A C01Q 71.8(5) . . . . ?
N007 Ni01 N00D N00M 110.9(5) . . . . ?
N007 Ni01 N00D C012 -87.9(5) . . . . ?
N007 Ni01 N00F C01S -95.7(5) . . . . ?
N007 Ni01 N00F C023 76.0(5) . . . . ?
N007 Ni01 N00I N00H 5.3(7) . . . . ?
N007 Ni01 N00I C01C 166.5(5) . . . . ?
N007 C00Q C014 N008 1.4(10) . . . . ?
N007 C00Q C014 C026 -179.7(8) . . . . ?
N007 C011 C01W C02E 178.3(9) . . . . ?
N008 Ni01 N007 C00Q 8.8(5) . . . . ?
N008 Ni01 N007 C011 178.5(6) . . . . ?
N008 Ni01 N00A C01A 112(10) . . . . ?
N008 Ni01 N00A C01Q -73(10) . . . . ?
N008 Ni01 N00D N00M -168.3(5) . . . . ?
N008 Ni01 N00D C012 -7.1(6) . . . . ?
N008 Ni01 N00F C01S -172.1(4) . . . . ?
N008 Ni01 N00F C023 -0.4(6) . . . . ?
N008 Ni01 N00I N00H 7.8(4) . . . . ?
N008 Ni01 N00I C01C 169.0(6) . . . . ?
N008 C00O C01V C02G -3.2(12) . . . . ?
N008 C014 C026 C02G -0.5(13) . . . . ?
N009 Ni02 N00B C11 -128(13) . . . . ?
N009 Ni02 N00B C7 47(14) . . . . ?
N009 Ni02 N00C C12 170.5(5) . . . . ?
N009 Ni02 N00C C13 1.1(6) . . . . ?
N009 Ni02 N00E C12A -8.8(5) . . . . ?
N009 Ni02 N00E C13A 179.9(6) . . . . ?
N009 Ni02 N00G N00L -11.7(5) . . . . ?
N009 Ni02 N00G C6A -171.6(6) . . . . ?
N009 Ni02 N00N N00J 172.1(4) . . . . ?
N009 Ni02 N00N C6 11.9(5) . . . . ?
N009 C7A C8A C9A 5.0(13) . . . . ?
N009 C11A C12A N00E 0.5(9) . . . . ?
N009 C11A C10A C9A 0.2(12) . . . . ?
N00A Ni01 N007 C00Q -170.5(5) . . . . ?
N00A Ni01 N007 C011 -0.8(6) . . . . ?
N00A Ni01 N008 C00O -38(11) . . . . ?
N00A Ni01 N008 C014 136(10) . . . . ?
N00A Ni01 N00D N00M 10.6(5) . . . . ?
N00A Ni01 N00D C012 171.8(6) . . . . ?
N00A Ni01 N00F C01S 8.9(4) . . . . ?
N00A Ni01 N00F C023 -179.3(6) . . . . ?
N00A Ni01 N00I N00H -173.0(4) . . . . ?
N00A Ni01 N00I C01C -11.7(6) . . . . ?
N00A C01A C01F C029 -5.2(13) . . . . ?
N00A C01Q C01S N00F -0.9(9) . . . . ?
N00A C01Q C02H C029 0.0(12) . . . . ?
N00B Ni02 N009 C7A -120(14) . . . . ?
N00B Ni02 N009 C11A 64(14) . . . . ?
N00B Ni02 N00C C12 -8.9(5) . . . . ?
N00B Ni02 N00C C13 -178.3(6) . . . . ?
N00B Ni02 N00E C12A 171.8(5) . . . . ?
N00B Ni02 N00E C13A 0.5(6) . . . . ?
N00B Ni02 N00G N00L 167.6(5) . . . . ?
N00B Ni02 N00G C6A 7.7(6) . . . . ?
N00B Ni02 N00N N00J -8.5(4) . . . . ?
N00B Ni02 N00N C6 -168.7(5) . . . . ?
N00B C11 C12 N00C -2.7(10) . . . . ?
N00B C11 C10 C9 2.1(13) . . . . ?
N00B C7 C8 C9 0.1(12) . . . . ?
N00C Ni02 N009 C7A 103.8(5) . . . . ?
N00C Ni02 N009 C11A -72.7(5) . . . . ?
N00C Ni02 N00B C11 7.9(5) . . . . ?
N00C Ni02 N00B C7 -177.1(6) . . . . ?
N00C Ni02 N00E C12A 95.3(5) . . . . ?
N00C Ni02 N00E C13A -76.0(5) . . . . ?
N00C Ni02 N00G N00L -111.7(5) . . . . ?
N00C Ni02 N00G C6A 88.4(5) . . . . ?
N00C Ni02 N00N N00J -6.2(7) . . . . ?
N00C Ni02 N00N C6 -166.3(5) . . . . ?
N00C C13 C14 C15 -179.3(9) . . . . ?
N00D Ni01 N007 C00Q 113.4(5) . . . . ?
N00D Ni01 N007 C011 -76.8(6) . . . . ?
N00D Ni01 N008 C00O 78.2(6) . . . . ?
N00D Ni01 N008 C014 -107.9(5) . . . . ?
N00D Ni01 N00A C01A -4.3(5) . . . . ?
N00D Ni01 N00A C01Q 171.1(5) . . . . ?
N00D Ni01 N00F C01S 11.4(7) . . . . ?
N00D Ni01 N00F C023 -176.9(5) . . . . ?
N00D Ni01 N00I N00H -101.3(4) . . . . ?
N00D Ni01 N00I C01C 59.9(5) . . . . ?
N00D N00M C01A N00A 10.8(9) . . . . ?
N00D N00M C01A C01F -169.1(8) . . . . ?
N00D C012 C01O C020 177.6(9) . . . . ?
N00E Ni02 N009 C7A -173.8(6) . . . . ?
N00E Ni02 N009 C11A 9.7(5) . . . . ?
N00E Ni02 N00B C11 -74.8(5) . . . . ?
N00E Ni02 N00B C7 100.3(5) . . . . ?
N00E Ni02 N00C C12 94.6(5) . . . . ?
N00E Ni02 N00C C13 -74.9(5) . . . . ?
N00E Ni02 N00G N00L -9.1(7) . . . . ?
N00E Ni02 N00G C6A -169.0(5) . . . . ?
N00E Ni02 N00N N00J -108.0(4) . . . . ?
N00E Ni02 N00N C6 91.9(5) . . . . ?
N00E C13A C14A C15A -179.9(8) . . . . ?
N00F Ni01 N007 C00Q -95.1(5) . . . . ?
N00F Ni01 N007 C011 74.6(6) . . . . ?
N00F Ni01 N008 C00O -100.0(5) . . . . ?
N00F Ni01 N008 C014 73.9(5) . . . . ?
N00F Ni01 N00A C01A 174.4(6) . . . . ?
N00F Ni01 N00A C01Q -10.1(5) . . . . ?
N00F Ni01 N00D N00M 8.1(7) . . . . ?
N00F Ni01 N00D C012 169.3(5) . . . . ?
N00F Ni01 N00I N00H 107.5(4) . . . . ?
N00F Ni01 N00I C01C -91.3(5) . . . . ?
N00F C023 C02P C02U 178.8(9) . . . . ?
N00G Ni02 N009 C7A 4.9(5) . . . . ?
N00G Ni02 N009 C11A -171.6(6) . . . . ?
N00G Ni02 N00B C11 106.9(5) . . . . ?
N00G Ni02 N00B C7 -78.1(5) . . . . ?
N00G Ni02 N00C C12 -113.6(5) . . . . ?
N00G Ni02 N00C C13 77.0(5) . . . . ?
N00G Ni02 N00E C12A -11.4(7) . . . . ?
N00G Ni02 N00E C13A 177.3(5) . . . . ?
N00G Ni02 N00N N00J 100.3(5) . . . . ?
N00G Ni02 N00N C6 -59.8(5) . . . . ?
N00G N00L C7A N009 -11.7(9) . . . . ?
N00G N00L C7A C8A 168.6(7) . . . . ?
N00G C6A C5A C4A -179.3(9) . . . . ?
N00H N00I C01C C00Y 28.3(10) . . . . ?
N00H N00I C01C C01Z -153.9(7) . . . . ?
N00H C00O C01V C02G 175.4(8) . . . . ?
N00I Ni01 N007 C00Q 11.3(7) . . . . ?
N00I Ni01 N007 C011 -179.0(5) . . . . ?
N00I Ni01 N008 C00O -1.2(5) . . . . ?
N00I Ni01 N008 C014 172.8(6) . . . . ?
N00I Ni01 N00A C01A 75.5(6) . . . . ?
N00I Ni01 N00A C01Q -109.1(5) . . . . ?
N00I Ni01 N00D N00M -97.5(5) . . . . ?
N00I Ni01 N00D C012 63.7(5) . . . . ?
N00I Ni01 N00F C01S 112.6(4) . . . . ?
N00I Ni01 N00F C023 -75.6(5) . . . . ?
N00I N00H C00O N008 11.6(9) . . . . ?
N00I N00H C00O C01V -167.1(7) . . . . ?
N00I C01C C01Z C02N -178.8(8) . . . . ?
N00J N00N C6 C5 -27.4(9) . . . . ?
N00J N00N C6 C1 154.1(7) . . . . ?
N00J C7 C8 C9 -176.8(8) . . . . ?
O00K C00T C01E C00X 177.6(7) . . . . ?
O00K C00T C020 C01O 176.4(10) . . . . ?
N00L N00G C6A C1A 154.2(6) . . . . ?
N00L N00G C6A C5A -26.6(10) . . . . ?
N00L C7A C8A C9A -175.4(8) . . . . ?
N00M N00D C012 C00X -153.1(6) . . . . ?
N00M N00D C012 C01O 26.4(10) . . . . ?
N00M C01A C01F C029 174.6(8) . . . . ?
N00N Ni02 N009 C7A -75.3(6) . . . . ?
N00N Ni02 N009 C11A 108.2(5) . . . . ?
N00N Ni02 N00B C11 -173.2(6) . . . . ?
N00N Ni02 N00B C7 1.8(5) . . . . ?
N00N Ni02 N00C C12 -11.2(7) . . . . ?
N00N Ni02 N00C C13 179.4(5) . . . . ?
N00N Ni02 N00E C12A -112.9(5) . . . . ?
N00N Ni02 N00E C13A 75.8(6) . . . . ?
N00N Ni02 N00G N00L 96.4(5) . . . . ?
N00N Ni02 N00G C6A -63.5(5) . . . . ?
N00N N00J C7 N00B -11.7(9) . . . . ?
N00N N00J C7 C8 165.4(7) . . . . ?
N00N C6 C1 C2 179.0(7) . . . . ?
C00O N008 C014 C00Q -179.2(6) . . . . ?
C00O N008 C014 C026 1.9(11) . . . . ?
C00O N00H N00I Ni01 -12.3(7) . . . . ?
C00O N00H N00I C01C -175.4(6) . . . . ?
C00O C01V C02G C026 4.5(14) . . . . ?
O1A C3A C2A C1A -177.1(7) . . . . ?
O1A C3A C4A C5A -179.1(10) . . . . ?
C00Q N007 C011 C00V -139.2(7) . . . . ?
C00Q N007 C011 C01W 42.1(10) . . . . ?
C00Q C014 C026 C02G -179.3(8) . . . . ?
C1A C6A C5A C4A -0.1(15) . . . . ?
C5 C6 C1 C2 0.4(12) . . . . ?
C5 C4 C3 O1 177.4(9) . . . . ?
C5 C4 C3 C2 0.6(15) . . . . ?
C6A N00G N00L C7A 177.9(6) . . . . ?
C6A C1A C2A C3A -2.3(10) . . . . ?
C6A C5A C4A C3A -4.0(17) . . . . ?
C00V C011 C01W C02E -0.5(13) . . . . ?
C00V C01D C02F C02E 0.6(15) . . . . ?
C11 N00B C7 N00J 179.4(6) . . . . ?
C11 N00B C7 C8 2.4(11) . . . . ?
C11 C10 C9 C8 0.4(15) . . . . ?
C00X C012 C01O C020 -3.0(14) . . . . ?
C00Y C01C C01Z C02N -1.0(13) . . . . ?
C00Y C01X C02J O00Z -177.5(9) . . . . ?
C00Y C01X C02J C02N -1.7(15) . . . . ?
O00Z C02J C02N C01Z 177.8(10) . . . . ?
C7 N00B C11 C12 179.3(6) . . . . ?
C7 N00B C11 C10 -3.5(11) . . . . ?
C7 N00J N00N Ni02 12.8(7) . . . . ?
C7 N00J N00N C6 175.0(6) . . . . ?
C7 C8 C9 C10 -1.5(14) . . . . ?
C011 N007 C00Q C014 -178.4(6) . . . . ?
C011 C00V C01D C02F 3.1(12) . . . . ?
C011 C01W C02E C02F 4.4(17) . . . . ?
C012 N00D N00M C01A -177.4(6) . . . . ?
C012 C00X C01E C00T 2.8(10) . . . . ?
C012 C01O C020 C00T 8.0(17) . . . . ?
C014 N008 C00O N00H -178.7(6) . . . . ?
C014 N008 C00O C01V 0.0(11) . . . . ?
C014 C026 C02G C01V -2.7(15) . . . . ?
C12 N00C C13 C18 138.4(7) . . . . ?
C12 N00C C13 C14 -41.2(10) . . . . ?
C12 C11 C10 C9 178.9(8) . . . . ?
C6 C5 C4 C3 0.9(14) . . . . ?
C6 C1 C2 C3 1.0(14) . . . . ?
C2A C1A C6A N00G -177.5(6) . . . . ?
C2A C1A C6A C5A 3.3(11) . . . . ?
C2A C3A C4A C5A 5.1(17) . . . . ?
O1 C3 C2 C1 -178.1(10) . . . . ?
C7A N009 C11A C12A 174.6(6) . . . . ?
C7A N009 C11A C10A -0.4(10) . . . . ?
C7A C8A C9A C10A -5.2(15) . . . . ?
C01A N00A C01Q C01S -175.1(6) . . . . ?
C01A N00A C01Q C02H -0.3(10) . . . . ?
C01A C01F C029 C02H 4.8(15) . . . . ?
C18 C13 C14 C15 1.1(13) . . . . ?
C18 C17 C16 C15 1.4(15) . . . . ?
C01C C00Y C01X C02J -0.5(13) . . . . ?
C01C C01Z C02N C02J -1.3(15) . . . . ?
C01D C00V C011 N007 178.1(6) . . . . ?
C01D C00V C011 C01W -3.2(11) . . . . ?
C01E C00T C020 C01O -7.9(16) . . . . ?
C01E C00X C012 N00D 176.9(6) . . . . ?
C01E C00X C012 C01O -2.6(11) . . . . ?
C01F C029 C02H C01Q -2.3(15) . . . . ?
C8A C9A C10A C11A 2.7(15) . . . . ?
C11A N009 C7A N00L 178.0(6) . . . . ?
C11A N009 C7A C8A -2.4(11) . . . . ?
C01J C01L C023 N00F -179.9(7) . . . . ?
C01J C01L C023 C02P 1.7(12) . . . . ?
C01J C02K C02U C02P -1(2) . . . . ?
C12A N00E C13A C18A 139.4(7) . . . . ?
C12A N00E C13A C14A -39.6(10) . . . . ?
C12A C11A C10A C9A -174.1(8) . . . . ?
C01L C01J C02K C02U -0.4(17) . . . . ?
C01L C023 C02P C02U -2.8(13) . . . . ?
C13 N00C C12 C11 178.9(6) . . . . ?
C13 C18 C17 C16 -3.1(12) . . . . ?
C13 C14 C15 C16 -2.8(17) . . . . ?
C4 C5 C6 N00N -179.8(7) . . . . ?
C4 C5 C6 C1 -1.4(12) . . . . ?
C4 C3 C2 C1 -1.5(15) . . . . ?
C01Q N00A C01A N00M -176.8(6) . . . . ?
C01Q N00A C01A C01F 3.0(11) . . . . ?
C01S N00F C023 C01L -139.6(7) . . . . ?
C01S N00F C023 C02P 38.8(10) . . . . ?
C01S C01Q C02H C029 173.9(8) . . . . ?
C18A C13A C14A C15A 1.1(13) . . . . ?
C18A C17A C16A C15A 1.8(18) . . . . ?
C17 C18 C13 N00C -177.7(6) . . . . ?
C17 C18 C13 C14 1.9(11) . . . . ?
C01W C02E C02F C01D -4.4(18) . . . . ?
C01X C00Y C01C N00I 179.6(7) . . . . ?
C01X C00Y C01C C01Z 1.8(12) . . . . ?
C01X C02J C02N C01Z 2.7(16) . . . . ?
C4A C3A C2A C1A -1.9(12) . . . . ?
C020 C00T C01E C00X 2.5(12) . . . . ?
C13A N00E C12A C11A 179.0(6) . . . . ?
C13A C18A C17A C16A -0.3(14) . . . . ?
C13A C14A C15A C16A 0.5(19) . . . . ?
C17A C18A C13A N00E 179.8(7) . . . . ?
C17A C18A C13A C14A -1.2(12) . . . . ?
C17A C16A C15A C14A -2(2) . . . . ?
C023 N00F C01S C01Q -179.1(6) . . . . ?
C023 C02P C02U C02K 3(2) . . . . ?
C027 O00K C00T C01E 4.2(12) . . . . ?
C027 O00K C00T C020 179.7(10) . . . . ?
C10 C11 C12 N00C -179.7(8) . . . . ?
C14 C15 C16 C17 1.5(18) . . . . ?
C02H C01Q C01S N00F -175.2(7) . . . . ?
C02K C01J C01L C023 0.0(13) . . . . ?
C19A O1A C3A C2A -5.8(13) . . . . ?
C19A O1A C3A C4A 178.6(10) . . . . ?
C10A C11A C12A N00E 175.1(7) . . . . ?
O02Y Cl05 O8 O5 96(2) . . . . ?
O02Y Cl05 O5 O8 -124.0(16) . . . . ?
C02Z O00Z C02J C01X -177.9(13) . . . . ?
C02Z O00Z C02J C02N 6.6(18) . . . . ?
C19 O1 C3 C4 174.8(13) . . . . ?
C19 O1 C3 C2 -8.5(18) . . . . ?
O9 Cl06 O12 O4 -98(3) . . . . ?
O9 Cl06 O4 O12 123.2(19) . . . . ?
O10 Cl05 O8 O5 -115(3) . . . . ?
O10 Cl05 O5 O8 133(2) . . . . ?
O13 Cl06 O12 O4 120(3) . . . . ?
O13 Cl06 O4 O12 -127(2) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 246 electrons were 
found in a volume of 1118Å³ in 3 voids per unit cell. 
This is consistent with the presence of 0.375[C4H10O],
0.375[C4H10O] per Asymmetric Unit which account for 
252 electrons per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.221 0.000 265.8 63.1 '1.5 Ether'
2 0.000 -0.029 0.500 265.1 60.0 '1.5 ether'
3 0.056 0.625 0.844 7.2 0.0 ?
4 0.213 0.375 0.656 7.2 0.0 ?
5 0.287 0.875 0.344 7.2 0.0 ?
6 0.500 0.721 1.000 265.8 63.1 '1.5 Ether'
7 0.500 0.471 0.500 265.1 60.0 '1.5 ether'
8 0.444 0.125 0.156 7.2 0.0 ?
9 0.556 0.125 0.844 7.2 0.0 ?
10 0.713 0.875 0.656 7.2 0.0 ?
11 0.787 0.375 0.344 7.2 0.0 ?
12 0.944 0.625 0.156 7.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.94039
2 0.05961
# start Validation Reply Form
_vrf_PLAT214_3b_2ClO4            
;
PROBLEM: Atom O4        (Anion/Solvent) ADP max/min Ratio        6.0 prolat
RESPONSE: These alerts are generated because there is a large amount of 
disorder in the perchlorate moiety that present in the structure.
;
_vrf_PLAT234_3b_2ClO4            
;
PROBLEM: Large Hirshfeld Difference C15A     --C16A     .       0.26 Ang.  
RESPONSE: Disordered structure. however, this does not indicate an 
incorrect atom-type assignment.
;
_vrf_PLAT260_3b_2ClO4            
;
PROBLEM: Large Average Ueq of Residue Including      Cl05      0.397 Check 
RESPONSE: It may be due to the disorderd Perchlorate moiety present in the structure. 
;
# end Validation Reply Form
####################################################################### 
# 
# 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_[3a]_2ClO4
_database_code_depnum_ccdc_archive 'CCDC 2297000'
loop_
_audit_author_name
_audit_author_address
'Bappaditya Goswami'
;IISER Kolkata
India
;
_audit_update_record             
;
2024-05-18 deposited with the CCDC.	2024-05-23 downloaded from the CCDC.
;
_audit_creation_date             2023-09-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C36 H28 N8 Ni, 2(Cl O4), C H2 Cl2'
_chemical_formula_sum            'C37 H30 Cl4 N8 Ni O8'
_chemical_formula_weight         915.20
_chemical_absolute_configuration ad
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z+1/2'
3 'x+1/2, -y+1/2, z'
4 '-x+1/2, y+1/2, z+1/2'

_cell_length_a                   24.5049(5)
_cell_length_b                   19.3818(4)
_cell_length_c                   8.2605(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3923.32(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6920
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.66
_exptl_absorpt_coefficient_mu    0.830
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.1157
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            155097
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.66
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6690
_reflns_number_total             6920
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 97-2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.066
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.007(15)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         6920
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0375P)²+6.6852P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1010
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C17A(H17A), C9(H9), C5(H5), C1A(H1A), C18A(H18A), C1(H1), C8A(H8A),
 C12A(H12A), C12(H12), C16A(H16A), C10(H10), C4(H4), C14(H14), C5A(H5A),
 C4A(H4A), C3(H3), C9A(H9A), C8(H8), C20(H20), C15(H15), C10A(H10A), C18(H18),
 C17(H17), C14A(H14A), C2A(H2A), C3A(H3A), C16(H16), C15A(H15A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.351823(17) 0.31077(2) 0.60800(6) 0.01699(11) Uani 1 1 d . . .
Cl2 Cl 0.34464(4) 0.58535(5) 0.33284(13) 0.0231(2) Uani 1 1 d . . .
Cl1 Cl 0.35977(4) 0.03445(7) 0.02537(16) 0.0369(3) Uani 1 1 d . . .
Cl3 Cl 0.55995(6) 0.04136(10) 0.0591(2) 0.0746(5) Uani 1 1 d . . .
Cl4 Cl 0.52215(7) 0.11039(9) 0.3570(4) 0.1139(10) Uani 1 1 d . . .
N4A N 0.27555(12) 0.34332(16) 0.5044(4) 0.0187(7) Uani 1 1 d . . .
N4 N 0.30236(12) 0.27516(16) 0.8011(4) 0.0190(7) Uani 1 1 d . . .
N1A N 0.42671(14) 0.33141(16) 0.7367(4) 0.0206(7) Uani 1 1 d . . .
N3 N 0.34875(12) 0.21103(15) 0.5696(4) 0.0189(8) Uani 1 1 d . . .
O6 O 0.36620(15) 0.58604(19) 0.1729(4) 0.0426(9) Uani 1 1 d . . .
N2A N 0.43567(14) 0.39357(17) 0.7762(4) 0.0251(8) Uani 1 1 d . . .
O8 O 0.38477(13) 0.55922(19) 0.4421(4) 0.0430(9) Uani 1 1 d . . .
O7 O 0.29681(13) 0.54238(17) 0.3397(5) 0.0418(8) Uani 1 1 d . . .
O5 O 0.33015(15) 0.65364(17) 0.3819(5) 0.0516(10) Uani 1 1 d . . .
N3A N 0.34957(12) 0.40959(16) 0.6626(4) 0.0190(7) Uani 1 1 d . . .
O4 O 0.41332(13) 0.06235(19) 0.0264(5) 0.0501(10) Uani 1 1 d . . .
N1 N 0.40465(12) 0.29129(16) 0.3938(4) 0.0195(7) Uani 1 1 d . . .
O1 O 0.32099(15) 0.0888(2) 0.0374(6) 0.0627(12) Uani 1 1 d . . .
C7A C 0.38833(17) 0.4363(2) 0.7540(5) 0.0214(9) Uani 1 1 d . . .
N2 N 0.40984(12) 0.22824(17) 0.3545(4) 0.0237(8) Uani 1 1 d . . .
O3 O 0.35078(14) -0.0045(2) -0.1191(5) 0.0511(10) Uani 1 1 d . . .
C13A C 0.23586(16) 0.30156(19) 0.4229(5) 0.0204(8) Uani 1 1 d . . .
C6 C 0.43921(15) 0.3368(2) 0.3063(5) 0.0208(8) Uani 1 1 d . . .
C17A C 0.21865(18) 0.2092(2) 0.2346(6) 0.0287(10) Uani 1 1 d . . .
H17A H 0.2317 0.1749 0.1622 0.034 Uiso 1 1 calc R . .
C9 C 0.33593(19) 0.0750(2) 0.4944(6) 0.0342(11) Uani 1 1 d . . .
H9 H 0.3310 0.0279 0.4668 0.041 Uiso 1 1 calc R . .
C5 C 0.48310(17) 0.3126(2) 0.2120(5) 0.0266(10) Uani 1 1 d . . .
H5 H 0.4905 0.2646 0.2038 0.032 Uiso 1 1 calc R . .
C6A C 0.47120(17) 0.2850(2) 0.7497(5) 0.0241(9) Uani 1 1 d . . .
C1A C 0.45964(18) 0.2176(2) 0.7935(6) 0.0332(11) Uani 1 1 d . . .
H1A H 0.4231 0.2041 0.8159 0.040 Uiso 1 1 calc R . .
C18A C 0.25527(16) 0.25133(19) 0.3156(5) 0.0222(9) Uani 1 1 d . . .
H18A H 0.2934 0.2461 0.2985 0.027 Uiso 1 1 calc R . .
C1 C 0.42827(15) 0.4065(2) 0.3173(5) 0.0247(9) Uani 1 1 d . . .
H1 H 0.3989 0.4223 0.3827 0.030 Uiso 1 1 calc R . .
C8A C 0.38257(18) 0.4988(2) 0.8335(6) 0.0289(9) Uani 1 1 d . . .
H8A H 0.4110 0.5170 0.8990 0.035 Uiso 1 1 calc R . .
C12A C 0.26252(15) 0.40509(18) 0.5455(5) 0.0183(8) Uani 1 1 d . . .
H12A H 0.2286 0.4250 0.5147 0.022 Uiso 1 1 calc R . .
C12 C 0.28847(16) 0.2116(2) 0.7876(5) 0.0238(9) Uani 1 1 d . . .
H12 H 0.2624 0.1911 0.8579 0.029 Uiso 1 1 calc R . .
C11 C 0.31475(15) 0.1726(2) 0.6590(5) 0.0215(9) Uani 1 1 d . . .
O2 O 0.35323(19) -0.0109(2) 0.1618(5) 0.0651(13) Uani 1 1 d . . .
C16A C 0.16314(19) 0.2169(2) 0.2588(6) 0.0342(11) Uani 1 1 d . . .
H16A H 0.1381 0.1884 0.2019 0.041 Uiso 1 1 calc R . .
C10 C 0.30659(17) 0.1032(2) 0.6235(6) 0.0304(10) Uani 1 1 d . . .
H10 H 0.2819 0.0759 0.6849 0.037 Uiso 1 1 calc R . .
C4 C 0.51521(16) 0.3603(2) 0.1315(5) 0.0285(9) Uani 1 1 d . . .
H4 H 0.5458 0.3450 0.0706 0.034 Uiso 1 1 calc R . .
C11A C 0.30228(16) 0.4433(2) 0.6418(5) 0.0222(9) Uani 1 1 d . . .
C14 C 0.21963(19) 0.3223(2) 0.9222(6) 0.0316(10) Uani 1 1 d . . .
H14 H 0.1976 0.2933 0.8564 0.038 Uiso 1 1 calc R . .
C5A C 0.52495(17) 0.3053(2) 0.7171(6) 0.0286(10) Uani 1 1 d . . .
H5A H 0.5328 0.3516 0.6875 0.034 Uiso 1 1 calc R . .
C4A C 0.56647(18) 0.2574(2) 0.7282(7) 0.0384(12) Uani 1 1 d . . .
H4A H 0.6031 0.2707 0.7068 0.046 Uiso 1 1 calc R . .
C13 C 0.27595(18) 0.31897(19) 0.9153(5) 0.0241(9) Uani 1 1 d . . .
C3 C 0.50338(16) 0.4292(2) 0.1389(6) 0.0295(10) Uani 1 1 d . . .
H3 H 0.5250 0.4609 0.0789 0.035 Uiso 1 1 calc R . .
C9A C 0.33355(19) 0.5339(2) 0.8134(6) 0.0298(10) Uani 1 1 d . . .
H9A H 0.3279 0.5767 0.8667 0.036 Uiso 1 1 calc R . .
C8 C 0.37170(17) 0.1147(2) 0.4071(6) 0.0283(10) Uani 1 1 d . . .
H8 H 0.3928 0.0955 0.3217 0.034 Uiso 1 1 calc R . .
C20 C 0.46036(17) 0.4539(2) 0.2324(6) 0.0291(10) Uani 1 1 d . . .
H20 H 0.4530 0.5020 0.2384 0.035 Uiso 1 1 calc R . .
C7 C 0.37606(16) 0.1835(2) 0.4474(5) 0.0221(9) Uani 1 1 d . . .
C15 C 0.1961(2) 0.3698(3) 1.0292(7) 0.0439(13) Uani 1 1 d . . .
H15 H 0.1575 0.3729 1.0379 0.053 Uiso 1 1 calc R . .
C10A C 0.29313(18) 0.5066(2) 0.7163(6) 0.0271(10) Uani 1 1 d . . .
H10A H 0.2597 0.5306 0.7007 0.033 Uiso 1 1 calc R . .
C18 C 0.3081(2) 0.3613(2) 1.0111(6) 0.0369(11) Uani 1 1 d . . .
H18 H 0.3468 0.3581 1.0058 0.044 Uiso 1 1 calc R . .
C17 C 0.2840(2) 0.4076(2) 1.1134(7) 0.0438(12) Uani 1 1 d . . .
H17 H 0.3059 0.4368 1.1790 0.053 Uiso 1 1 calc R . .
C14A C 0.18020(17) 0.3087(2) 0.4494(6) 0.0301(10) Uani 1 1 d . . .
H14A H 0.1669 0.3422 0.5234 0.036 Uiso 1 1 calc R . .
C2A C 0.50158(19) 0.1702(3) 0.8043(8) 0.0483(15) Uani 1 1 d . . .
H2A H 0.4940 0.1240 0.8349 0.058 Uiso 1 1 calc R . .
C3A C 0.5544(2) 0.1899(3) 0.7709(8) 0.0501(15) Uani 1 1 d . . .
H3A H 0.5830 0.1568 0.7771 0.060 Uiso 1 1 calc R . .
C16 C 0.2286(3) 0.4120(2) 1.1214(7) 0.0484(14) Uani 1 1 d . . .
H16 H 0.2122 0.4447 1.1919 0.058 Uiso 1 1 calc R . .
C15A C 0.14426(18) 0.2662(2) 0.3663(7) 0.0375(11) Uani 1 1 d . . .
H15A H 0.1061 0.2710 0.3835 0.045 Uiso 1 1 calc R . .
C19 C 0.5236(2) 0.0348(3) 0.2461(8) 0.0501(14) Uani 1 1 d . . .
H19A H 0.4856 0.0205 0.2229 0.060 Uiso 1 1 calc R . .
H19B H 0.5406 -0.0018 0.3127 0.060 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 N4A 2.150(3) . ?
Ni1 N4 2.119(3) . ?
Ni1 N1A 2.158(3) . ?
Ni1 N3 1.960(3) . ?
Ni1 N3A 1.968(3) . ?
Ni1 N1 2.225(3) . ?
Cl2 O6 1.423(4) . ?
Cl2 O8 1.428(3) . ?
Cl2 O7 1.439(3) . ?
Cl2 O5 1.429(3) . ?
Cl1 O4 1.419(3) . ?
Cl1 O1 1.423(4) . ?
Cl1 O3 1.429(4) . ?
Cl1 O2 1.438(4) . ?
Cl3 C19 1.788(6) . ?
Cl4 C19 1.729(6) . ?
N4A C13A 1.433(5) . ?
N4A C12A 1.285(5) . ?
N4 C12 1.283(5) . ?
N4 C13 1.425(5) . ?
N1A N2A 1.267(5) . ?
N1A C6A 1.417(5) . ?
N3 C11 1.339(5) . ?
N3 C7 1.324(5) . ?
N2A C7A 1.436(5) . ?
N3A C7A 1.319(5) . ?
N3A C11A 1.341(5) . ?
N1 N2 1.271(4) . ?
N1 C6 1.421(5) . ?
C7A C8A 1.386(6) . ?
N2 C7 1.423(5) . ?
C13A C18A 1.400(6) . ?
C13A C14A 1.388(6) . ?
C6 C5 1.408(6) . ?
C6 C1 1.380(6) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.386(6) . ?
C17A C16A 1.383(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.397(7) . ?
C9 C8 1.372(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.384(6) . ?
C6A C1A 1.385(6) . ?
C6A C5A 1.400(6) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.382(6) . ?
C18A H18A 0.9500 . ?
C1 H1 0.9500 . ?
C1 C20 1.398(6) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.390(6) . ?
C12A H12A 0.9500 . ?
C12A C11A 1.459(6) . ?
C12 H12 0.9500 . ?
C12 C11 1.454(6) . ?
C11 C10 1.391(5) . ?
C16A H16A 0.9500 . ?
C16A C15A 1.385(7) . ?
C10 H10 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.368(6) . ?
C11A C10A 1.392(6) . ?
C14 H14 0.9500 . ?
C14 C13 1.383(6) . ?
C14 C15 1.401(7) . ?
C5A H5A 0.9500 . ?
C5A C4A 1.379(6) . ?
C4A H4A 0.9500 . ?
C4A C3A 1.387(7) . ?
C13 C18 1.386(7) . ?
C3 H3 0.9500 . ?
C3 C20 1.392(6) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.379(6) . ?
C8 H8 0.9500 . ?
C8 C7 1.378(6) . ?
C20 H20 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.371(8) . ?
C10A H10A 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.368(7) . ?
C17 H17 0.9500 . ?
C17 C16 1.362(8) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.387(6) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.378(7) . ?
C3A H3A 0.9500 . ?
C16 H16 0.9500 . ?
C15A H15A 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?

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
N4A Ni1 N1A 151.73(12) . . ?
N4A Ni1 N1 103.83(12) . . ?
N4 Ni1 N4A 84.15(12) . . ?
N4 Ni1 N1A 100.12(13) . . ?
N4 Ni1 N1 151.20(12) . . ?
N1A Ni1 N1 85.91(13) . . ?
N3 Ni1 N4A 101.04(12) . . ?
N3 Ni1 N4 77.21(12) . . ?
N3 Ni1 N1A 107.17(13) . . ?
N3 Ni1 N3A 174.53(13) . . ?
N3 Ni1 N1 74.12(12) . . ?
N3A Ni1 N4A 77.36(12) . . ?
N3A Ni1 N4 97.38(12) . . ?
N3A Ni1 N1A 74.38(12) . . ?
N3A Ni1 N1 111.33(12) . . ?
O6 Cl2 O8 109.5(2) . . ?
O6 Cl2 O7 110.1(2) . . ?
O6 Cl2 O5 110.3(2) . . ?
O8 Cl2 O7 109.3(2) . . ?
O8 Cl2 O5 108.7(2) . . ?
O5 Cl2 O7 108.8(2) . . ?
O4 Cl1 O1 109.6(2) . . ?
O4 Cl1 O3 110.4(2) . . ?
O4 Cl1 O2 109.3(3) . . ?
O1 Cl1 O3 110.3(3) . . ?
O1 Cl1 O2 108.9(3) . . ?
O3 Cl1 O2 108.3(2) . . ?
C13A N4A Ni1 127.7(2) . . ?
C12A N4A Ni1 112.6(3) . . ?
C12A N4A C13A 118.8(3) . . ?
C12 N4 Ni1 113.5(3) . . ?
C12 N4 C13 120.6(3) . . ?
C13 N4 Ni1 124.3(2) . . ?
N2A N1A Ni1 116.8(3) . . ?
N2A N1A C6A 116.8(3) . . ?
C6A N1A Ni1 125.0(3) . . ?
C11 N3 Ni1 118.9(3) . . ?
C7 N3 Ni1 120.1(3) . . ?
C7 N3 C11 120.7(3) . . ?
N1A N2A C7A 112.0(3) . . ?
C7A N3A Ni1 119.5(3) . . ?
C7A N3A C11A 120.3(3) . . ?
C11A N3A Ni1 117.9(3) . . ?
N2 N1 Ni1 115.1(2) . . ?
N2 N1 C6 114.0(3) . . ?
C6 N1 Ni1 130.3(3) . . ?
N3A C7A N2A 115.4(3) . . ?
N3A C7A C8A 122.7(4) . . ?
C8A C7A N2A 121.7(4) . . ?
N1 N2 C7 112.9(3) . . ?
C18A C13A N4A 117.4(3) . . ?
C14A C13A N4A 122.4(4) . . ?
C14A C13A C18A 120.2(4) . . ?
C5 C6 N1 122.0(4) . . ?
C1 C6 N1 117.3(4) . . ?
C1 C6 C5 120.8(4) . . ?
C18A C17A H17A 119.9 . . ?
C16A C17A H17A 119.9 . . ?
C16A C17A C18A 120.3(4) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.7(4) . . ?
C6 C5 H5 120.8 . . ?
C4 C5 C6 118.5(4) . . ?
C4 C5 H5 120.8 . . ?
C1A C6A N1A 117.4(4) . . ?
C1A C6A C5A 120.5(4) . . ?
C5A C6A N1A 122.1(4) . . ?
C6A C1A H1A 120.3 . . ?
C2A C1A C6A 119.5(4) . . ?
C2A C1A H1A 120.3 . . ?
C13A C18A H18A 120.1 . . ?
C17A C18A C13A 119.7(4) . . ?
C17A C18A H18A 120.1 . . ?
C6 C1 H1 120.0 . . ?
C6 C1 C20 120.0(4) . . ?
C20 C1 H1 120.0 . . ?
C7A C8A H8A 121.3 . . ?
C7A C8A C9A 117.3(4) . . ?
C9A C8A H8A 121.3 . . ?
N4A C12A H12A 121.6 . . ?
N4A C12A C11A 116.8(3) . . ?
C11A C12A H12A 121.6 . . ?
N4 C12 H12 121.8 . . ?
N4 C12 C11 116.4(4) . . ?
C11 C12 H12 121.8 . . ?
N3 C11 C12 112.9(3) . . ?
N3 C11 C10 120.7(4) . . ?
C10 C11 C12 126.3(4) . . ?
C17A C16A H16A 120.2 . . ?
C17A C16A C15A 119.7(4) . . ?
C15A C16A H16A 120.2 . . ?
C9 C10 H10 121.2 . . ?
C11 C10 C9 117.7(4) . . ?
C11 C10 H10 121.2 . . ?
C5 C4 H4 119.7 . . ?
C3 C4 C5 120.7(4) . . ?
C3 C4 H4 119.7 . . ?
N3A C11A C12A 113.6(3) . . ?
N3A C11A C10A 120.8(4) . . ?
C10A C11A C12A 125.5(4) . . ?
C13 C14 H14 121.0 . . ?
C13 C14 C15 117.9(5) . . ?
C15 C14 H14 121.0 . . ?
C6A C5A H5A 120.2 . . ?
C4A C5A C6A 119.5(4) . . ?
C4A C5A H5A 120.2 . . ?
C5A C4A H4A 120.2 . . ?
C5A C4A C3A 119.6(4) . . ?
C3A C4A H4A 120.2 . . ?
C14 C13 N4 120.6(4) . . ?
C14 C13 C18 121.1(4) . . ?
C18 C13 N4 118.2(4) . . ?
C4 C3 H3 119.3 . . ?
C4 C3 C20 121.4(4) . . ?
C20 C3 H3 119.3 . . ?
C8A C9A H9A 119.9 . . ?
C10A C9A C8A 120.2(4) . . ?
C10A C9A H9A 119.9 . . ?
C9 C8 H8 121.1 . . ?
C9 C8 C7 117.7(4) . . ?
C7 C8 H8 121.1 . . ?
C1 C20 H20 120.7 . . ?
C3 C20 C1 118.6(4) . . ?
C3 C20 H20 120.7 . . ?
N3 C7 N2 117.4(3) . . ?
N3 C7 C8 122.4(4) . . ?
C8 C7 N2 120.3(4) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.1(5) . . ?
C16 C15 H15 119.9 . . ?
C11A C10A H10A 120.7 . . ?
C9A C10A C11A 118.6(4) . . ?
C9A C10A H10A 120.7 . . ?
C13 C18 H18 120.2 . . ?
C17 C18 C13 119.6(5) . . ?
C17 C18 H18 120.2 . . ?
C18 C17 H17 119.9 . . ?
C16 C17 C18 120.2(5) . . ?
C16 C17 H17 119.9 . . ?
C13A C14A H14A 120.4 . . ?
C15A C14A C13A 119.1(4) . . ?
C15A C14A H14A 120.4 . . ?
C1A C2A H2A 119.9 . . ?
C3A C2A C1A 120.1(5) . . ?
C3A C2A H2A 119.9 . . ?
C4A C3A H3A 119.6 . . ?
C2A C3A C4A 120.8(4) . . ?
C2A C3A H3A 119.6 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.0(5) . . ?
C17 C16 H16 119.5 . . ?
C16A C15A C14A 121.0(4) . . ?
C16A C15A H15A 119.5 . . ?
C14A C15A H15A 119.5 . . ?
Cl3 C19 H19A 108.7 . . ?
Cl3 C19 H19B 108.7 . . ?
Cl4 C19 Cl3 114.0(3) . . ?
Cl4 C19 H19A 108.7 . . ?
Cl4 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?

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 N4A C13A C18A -41.3(5) . . . . ?
Ni1 N4A C13A C14A 137.5(4) . . . . ?
Ni1 N4A C12A C11A 4.5(4) . . . . ?
Ni1 N4 C12 C11 8.7(4) . . . . ?
Ni1 N4 C13 C14 114.9(4) . . . . ?
Ni1 N4 C13 C18 -60.9(5) . . . . ?
Ni1 N1A N2A C7A 11.5(4) . . . . ?
Ni1 N1A C6A C1A -48.2(5) . . . . ?
Ni1 N1A C6A C5A 130.6(4) . . . . ?
Ni1 N3 C11 C12 -6.3(4) . . . . ?
Ni1 N3 C11 C10 172.5(3) . . . . ?
Ni1 N3 C7 N2 4.1(5) . . . . ?
Ni1 N3 C7 C8 -174.5(3) . . . . ?
Ni1 N3A C7A N2A 13.4(5) . . . . ?
Ni1 N3A C7A C8A -162.0(3) . . . . ?
Ni1 N3A C11A C12A -13.6(4) . . . . ?
Ni1 N3A C11A C10A 162.7(3) . . . . ?
Ni1 N1 N2 C7 5.8(4) . . . . ?
Ni1 N1 C6 C5 157.6(3) . . . . ?
Ni1 N1 C6 C1 -22.2(5) . . . . ?
N4A Ni1 N4 C12 93.6(3) . . . . ?
N4A Ni1 N4 C13 -72.4(3) . . . . ?
N4A Ni1 N1A N2A -2.4(5) . . . . ?
N4A Ni1 N1A C6A -168.1(3) . . . . ?
N4A Ni1 N3 C11 -73.0(3) . . . . ?
N4A Ni1 N3 C7 100.7(3) . . . . ?
N4A Ni1 N3A C7A 175.3(3) . . . . ?
N4A Ni1 N3A C11A 12.3(3) . . . . ?
N4A Ni1 N1 N2 -100.9(3) . . . . ?
N4A Ni1 N1 C6 88.4(3) . . . . ?
N4A C13A C18A C17A 179.5(4) . . . . ?
N4A C13A C14A C15A -179.8(4) . . . . ?
N4A C12A C11A N3A 5.3(5) . . . . ?
N4A C12A C11A C10A -170.8(4) . . . . ?
N4 Ni1 N4A C13A -78.6(3) . . . . ?
N4 Ni1 N4A C12A 90.1(3) . . . . ?
N4 Ni1 N1A N2A -98.9(3) . . . . ?
N4 Ni1 N1A C6A 95.4(3) . . . . ?
N4 Ni1 N3 C11 8.3(3) . . . . ?
N4 Ni1 N3 C7 -177.9(3) . . . . ?
N4 Ni1 N3A C7A 93.0(3) . . . . ?
N4 Ni1 N3A C11A -70.0(3) . . . . ?
N4 Ni1 N1 N2 2.4(4) . . . . ?
N4 Ni1 N1 C6 -168.3(3) . . . . ?
N4 C12 C11 N3 -2.2(5) . . . . ?
N4 C12 C11 C10 179.1(4) . . . . ?
N4 C13 C18 C17 175.2(4) . . . . ?
N1A Ni1 N4A C13A -179.1(3) . . . . ?
N1A Ni1 N4A C12A -10.4(4) . . . . ?
N1A Ni1 N4 C12 -114.6(3) . . . . ?
N1A Ni1 N4 C13 79.4(3) . . . . ?
N1A Ni1 N3 C11 105.1(3) . . . . ?
N1A Ni1 N3 C7 -81.1(3) . . . . ?
N1A Ni1 N3A C7A -5.5(3) . . . . ?
N1A Ni1 N3A C11A -168.5(3) . . . . ?
N1A Ni1 N1 N2 106.0(3) . . . . ?
N1A Ni1 N1 C6 -64.7(3) . . . . ?
N1A N2A C7A N3A -16.0(5) . . . . ?
N1A N2A C7A C8A 159.5(4) . . . . ?
N1A C6A C1A C2A 178.6(5) . . . . ?
N1A C6A C5A C4A -178.5(4) . . . . ?
N3 Ni1 N4A C13A -2.9(3) . . . . ?
N3 Ni1 N4A C12A 165.8(3) . . . . ?
N3 Ni1 N4 C12 -9.2(3) . . . . ?
N3 Ni1 N4 C13 -175.1(3) . . . . ?
N3 Ni1 N1A N2A -178.5(3) . . . . ?
N3 Ni1 N1A C6A 15.8(4) . . . . ?
N3 Ni1 N3A C7A 101.6(14) . . . . ?
N3 Ni1 N3A C11A -61.4(15) . . . . ?
N3 Ni1 N1 N2 -3.1(3) . . . . ?
N3 Ni1 N1 C6 -173.9(3) . . . . ?
N3 C11 C10 C9 1.4(6) . . . . ?
N2A N1A C6A C1A 146.1(4) . . . . ?
N2A N1A C6A C5A -35.1(6) . . . . ?
N2A C7A C8A C9A -175.3(4) . . . . ?
N3A Ni1 N4A C13A -177.5(3) . . . . ?
N3A Ni1 N4A C12A -8.8(3) . . . . ?
N3A Ni1 N4 C12 170.0(3) . . . . ?
N3A Ni1 N4 C13 4.0(3) . . . . ?
N3A Ni1 N1A N2A -4.0(3) . . . . ?
N3A Ni1 N1A C6A -169.7(4) . . . . ?
N3A Ni1 N3 C11 -0.5(16) . . . . ?
N3A Ni1 N3 C7 173.3(13) . . . . ?
N3A Ni1 N1 N2 177.5(3) . . . . ?
N3A Ni1 N1 C6 6.7(4) . . . . ?
N3A C7A C8A C9A -0.2(6) . . . . ?
N3A C11A C10A C9A -0.6(6) . . . . ?
N1 Ni1 N4A C13A 73.3(3) . . . . ?
N1 Ni1 N4A C12A -118.0(3) . . . . ?
N1 Ni1 N4 C12 -14.6(4) . . . . ?
N1 Ni1 N4 C13 179.4(3) . . . . ?
N1 Ni1 N1A N2A 109.5(3) . . . . ?
N1 Ni1 N1A C6A -56.2(3) . . . . ?
N1 Ni1 N3 C11 -174.4(3) . . . . ?
N1 Ni1 N3 C7 -0.7(3) . . . . ?
N1 Ni1 N3A C7A -84.6(3) . . . . ?
N1 Ni1 N3A C11A 112.4(3) . . . . ?
N1 N2 C7 N3 -6.6(5) . . . . ?
N1 N2 C7 C8 172.0(4) . . . . ?
N1 C6 C5 C4 -179.4(4) . . . . ?
N1 C6 C1 C20 -179.2(4) . . . . ?
C7A N3A C11A C12A -176.5(3) . . . . ?
C7A N3A C11A C10A -0.2(6) . . . . ?
C7A C8A C9A C10A -0.6(7) . . . . ?
N2 N1 C6 C5 -13.3(5) . . . . ?
N2 N1 C6 C1 167.0(4) . . . . ?
C13A N4A C12A C11A 174.3(3) . . . . ?
C13A C14A C15A C16A 0.4(7) . . . . ?
C6 N1 N2 C7 178.1(3) . . . . ?
C6 C5 C4 C3 -2.3(7) . . . . ?
C6 C1 C20 C3 -0.6(7) . . . . ?
C17A C16A C15A C14A 0.6(7) . . . . ?
C9 C8 C7 N3 2.6(7) . . . . ?
C9 C8 C7 N2 -175.9(4) . . . . ?
C5 C6 C1 C20 1.0(6) . . . . ?
C5 C4 C3 C20 2.8(7) . . . . ?
C6A N1A N2A C7A 178.3(4) . . . . ?
C6A C1A C2A C3A -0.4(9) . . . . ?
C6A C5A C4A C3A 0.3(8) . . . . ?
C1A C6A C5A C4A 0.2(7) . . . . ?
C1A C2A C3A C4A 0.9(9) . . . . ?
C18A C13A C14A C15A -1.0(7) . . . . ?
C18A C17A C16A C15A -1.0(7) . . . . ?
C1 C6 C5 C4 0.4(6) . . . . ?
C8A C9A C10A C11A 1.0(7) . . . . ?
C12A N4A C13A C18A 150.7(4) . . . . ?
C12A N4A C13A C14A -30.6(6) . . . . ?
C12A C11A C10A C9A 175.3(4) . . . . ?
C12 N4 C13 C14 -50.1(5) . . . . ?
C12 N4 C13 C18 134.1(4) . . . . ?
C12 C11 C10 C9 -179.9(4) . . . . ?
C11 N3 C7 N2 177.7(3) . . . . ?
C11 N3 C7 C8 -0.8(6) . . . . ?
C16A C17A C18A C13A 0.3(6) . . . . ?
C10 C9 C8 C7 -2.3(7) . . . . ?
C4 C3 C20 C1 -1.3(7) . . . . ?
C11A N3A C7A N2A 176.0(3) . . . . ?
C11A N3A C7A C8A 0.6(6) . . . . ?
C14 C13 C18 C17 -0.6(7) . . . . ?
C14 C15 C16 C17 -1.3(8) . . . . ?
C5A C6A C1A C2A -0.2(7) . . . . ?
C5A C4A C3A C2A -0.8(9) . . . . ?
C13 N4 C12 C11 175.2(4) . . . . ?
C13 C14 C15 C16 1.0(7) . . . . ?
C13 C18 C17 C16 0.2(7) . . . . ?
C8 C9 C10 C11 0.4(7) . . . . ?
C7 N3 C11 C12 179.9(3) . . . . ?
C7 N3 C11 C10 -1.2(6) . . . . ?
C15 C14 C13 N4 -175.7(4) . . . . ?
C15 C14 C13 C18 0.0(6) . . . . ?
C18 C17 C16 C15 0.7(8) . . . . ?
C14A C13A C18A C17A 0.7(6) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
