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

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

data_TX11623a_auto
_database_code_depnum_ccdc_archive 'CCDC 2378621'
loop_
_audit_author_name
_audit_author_address
'Qaiser Mahmood'
;Chesmitry and Chemical Engineering Guangdong Laboratory
China
;
_audit_update_record             
;
2024-08-20 deposited with the CCDC.	2024-10-18 downloaded from the CCDC.
;
_audit_creation_date             2023-12-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_chemical_formula_moiety         'C82 H60 Br2 F8 N2 Ni'
_chemical_formula_sum            'C82 H60 Br2 F8 N2 Ni [+ solvent]'
_chemical_formula_weight         1495.967
_chemical_oxdiff_formula         'C H N F Ni Br'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Br -0.67402 1.33011 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
41.43280 2.95570 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.07537 0.05506 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ni -2.97650 0.52496 12.83760 7.29200 4.44380 2.38000 3.87850 0.25650 12.17630
66.34210 1.03410 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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

_symmetry_Int_Tables_number      14
_cell_length_a                   18.0709(1)
_cell_length_b                   19.9898(2)
_cell_length_c                   20.4029(1)
_cell_angle_alpha                90
_cell_angle_beta                 97.382(1)
_cell_angle_gamma                90
_cell_volume                     7309.13(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    32355
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      77.0720
_cell_measurement_theta_min      2.2050
_exptl_absorpt_coefficient_mu    2.214
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_description       block
_exptl_crystal_F_000             3048.212
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.9977
_diffrn_reflns_Laue_measured_fraction_max 0.9578
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            56972
_diffrn_reflns_point_group_measured_fraction_full 0.9977
_diffrn_reflns_point_group_measured_fraction_max 0.9578
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         77.43
_diffrn_reflns_theta_min         2.47
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9977
_diffrn_measured_fraction_theta_max 0.9578
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     25.00 100.00   0.50    0.05    --   47.70  77.00-151.00  150
  2  ω     89.00 162.00   0.50    0.26    --  107.36  77.00-151.00  146
  3  ω    118.00 176.00   0.50    0.26    --  107.36  19.00 150.00  116
  4  ω    -66.00   0.00   0.50    0.05    --  -47.70  77.00-151.00  132
  5  ω     37.00  78.00   0.50    0.26    --  107.36-125.00 -60.00   82
  6  ω     83.00 109.00   0.50    0.26    --  107.36-125.00 -60.00   52
  7  ω     41.00  67.00   0.50    0.26    --  107.36 -57.00-120.00   52
  8  ω     35.00  68.00   0.50    0.26    --  107.36 -57.00-150.00   66
  9  ω     35.00  65.00   0.50    0.26    --  107.36 -57.00   0.00   60
 10  ω     40.00  68.00   0.50    0.26    --  107.36 -57.00 -60.00   56
 11  ω    -24.00  67.00   0.50    0.05    --   47.70 -77.00  82.00  182
 12  ω     35.00  68.00   0.50    0.26    --  107.36 -57.00  90.00   66
 13  ω     35.00  67.00   0.50    0.26    --  107.36 -57.00  60.00   64
 14  ω     35.00 109.00   0.50    0.26    --  107.36 -77.00  82.00  148
 15  ω   -101.00 -73.00   0.50    0.26    -- -104.50  77.00-151.00   56
 16  ω    -79.00 -45.00   0.50    0.26    -- -104.50  77.00-150.00   68
 17  ω    -62.00 -37.00   0.50    0.26    -- -104.50  57.00-180.00   50
 18  ω    -60.00 -32.00   0.50    0.26    -- -104.50  57.00-150.00   56
 19  ω    -62.00 -32.00   0.50    0.26    -- -104.50  57.00 -90.00   60
 20  ω    -62.00 -37.00   0.50    0.26    -- -104.50  57.00  30.00   50
 21  ω    -62.00 -32.00   0.50    0.26    -- -104.50  57.00  90.00   60
 22  ω    -65.00 -39.00   0.50    0.26    -- -104.50  77.00  60.00   52
 23  ω   -168.00 -92.00   0.50    0.26    -- -104.50 -19.00 -60.00  152
 24  ω   -174.00-149.00   0.50    0.26    -- -104.50 -77.00  82.00   50
 25  ω   -169.00-133.00   0.50    0.26    -- -104.50 -37.00 150.00   72
 26  ω   -117.00 -92.00   0.50    0.26    -- -104.50 -37.00 150.00   50
 27  ω    -97.00 -72.00   0.50    0.05    --  -47.70 -77.00  82.00   50
 28  ω   -119.00 -75.00   0.50    0.05    --  -47.70-125.00 150.00   88
 29  ω   -100.00 -74.00   0.50    0.05    --  -47.70-125.00-120.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0474780000
_diffrn_orient_matrix_UB_12      -0.0532290000
_diffrn_orient_matrix_UB_13      -0.0298041000
_diffrn_orient_matrix_UB_21      0.0716049000
_diffrn_orient_matrix_UB_22      0.0367561000
_diffrn_orient_matrix_UB_23      0.0292695000
_diffrn_orient_matrix_UB_31      0.0024749000
_diffrn_orient_matrix_UB_32      -0.0419355000
_diffrn_orient_matrix_UB_33      0.0636373000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              22
_reflns_limit_h_min              -22
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                13223
_reflns_number_total             14872
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.3369
_refine_diff_density_min         -0.5195
_refine_diff_density_rms         0.0561
_refine_ls_d_res_high            0.7898
_refine_ls_d_res_low             17.9211
_refine_ls_extinction_coef       0.000046(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0261
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    112
_refine_ls_number_parameters     861
_refine_ls_number_reflns         14872
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0353
_refine_ls_restrained_S_all      1.0261
_refine_ls_shift/su_max          -0.0006
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0509P)²+3.5347P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1000
_olex2_refinement_description    
;
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
Br1 Br 0.584603(12) 0.197087(11) 0.694257(10) 0.04228(7) Uani 1.000000 .
Br2 Br 0.532581(13) 0.391708(11) 0.648389(14) 0.05370(8) Uani 1.000000 .
Ni1 Ni 0.527414(16) 0.277919(16) 0.621622(15) 0.03088(8) Uani 1.000000 .
F2 F 0.87231(7) -0.03163(6) 0.59797(7) 0.0487(3) Uani 1.000000 .
F6 F 0.21401(10) 0.59255(7) 0.71842(6) 0.0636(4) Uani 1.000000 .
N1 N 0.54054(7) 0.26099(6) 0.52512(7) 0.0239(3) Uani 1.000000 .
N2 N 0.41904(7) 0.25321(6) 0.58926(6) 0.0229(3) Uani 1.000000 .
F5 F 0.24721(10) 0.36804(9) 0.31477(6) 0.0696(4) Uani 1.000000 .
F1 F 0.39217(8) 0.02895(8) 0.34925(9) 0.0695(4) Uani 1.000000 .
F3 F 0.78588(11) -0.00654(7) 0.28396(9) 0.0740(5) Uani 1.000000 .
C3 C 0.47773(9) 0.24745(7) 0.49070(8) 0.0227(3) Uani 1.000000 .
C1 C 0.35344(9) 0.24821(8) 0.62299(7) 0.0224(3) Uani 1.000000 .
C2 C 0.41115(9) 0.23838(7) 0.52744(8) 0.0223(3) Uani 1.000000 .
C11 C 0.45215(9) 0.23522(8) 0.42080(8) 0.0249(3) Uani 1.000000 .
F8 F -0.03063(11) 0.07142(9) 0.48973(12) 0.0997(7) Uani 1.000000 .
C49 C 0.30636(9) 0.30372(8) 0.62252(7) 0.0231(3) Uani 1.000000 .
F7 F -0.00401(11) 0.45208(10) 0.77259(11) 0.0891(6) Uani 1.000000 .
C53 C 0.33665(9) 0.18742(8) 0.65208(8) 0.0240(3) Uani 1.000000 .
C51 C 0.21728(9) 0.23502(9) 0.67202(8) 0.0268(3) Uani 1.000000 .
C52 C 0.26758(9) 0.18205(8) 0.67519(8) 0.0270(3) Uani 1.000000 .
C6 C 0.33373(10) 0.19403(8) 0.35908(8) 0.0293(3) Uani 1.000000 .
C16 C 0.72492(9) 0.26502(9) 0.41702(8) 0.0288(3) Uani 1.000000 .
C50 C 0.23875(9) 0.29619(8) 0.64818(8) 0.0260(3) Uani 1.000000 .
F4 F 1.06114(9) 0.36879(13) 0.48488(11) 0.1002(7) Uani 1.000000 .
C7 C 0.37695(9) 0.21414(8) 0.41788(8) 0.0246(3) Uani 1.000000 .
C17 C 0.71091(9) 0.20971(8) 0.45498(8) 0.0272(3) Uani 1.000000 .
C23 C 0.56591(9) 0.10969(8) 0.47451(9) 0.0278(3) Uani 1.000000 .
C57 C 0.32579(9) 0.37004(8) 0.59104(8) 0.0249(3) Uani 1.000000 .
C58 C 0.29342(10) 0.43058(8) 0.62381(8) 0.0280(3) Uani 1.000000 .
C18 C 0.65122(9) 0.20760(8) 0.49130(8) 0.0243(3) Uani 1.000000 .
C65 C 0.23435(10) 0.34676(9) 0.48804(9) 0.0317(4) Uani 1.000000 .
C4 C 0.60612(9) 0.26484(8) 0.49136(8) 0.0249(3) Uani 1.000000 .
C48 C 0.34957(9) 0.21360(8) 0.48006(8) 0.0239(3) Uani 1.000000 .
C64 C 0.30433(10) 0.36840(8) 0.51648(8) 0.0263(3) Uani 1.000000 .
C29 C 0.69410(9) 0.09384(8) 0.54067(8) 0.0267(3) Uani 1.000000 .
C22 C 0.62876(9) 0.14149(8) 0.52145(8) 0.0248(3) Uani 1.000000 .
C15 C 0.68082(10) 0.32149(9) 0.41977(9) 0.0312(4) Uani 1.000000 .
C10 C 0.48427(10) 0.23873(9) 0.36297(8) 0.0305(3) Uani 1.000000 .
C69 C 0.35512(11) 0.38952(8) 0.47482(9) 0.0316(4) Uani 1.000000 .
C24 C 0.50136(10) 0.08778(8) 0.49832(10) 0.0332(4) Uani 1.000000 .
C54 C 0.38842(10) 0.12727(8) 0.65571(9) 0.0297(3) Uani 1.000000 .
C35 C 0.78506(10) 0.26154(9) 0.37091(9) 0.0320(4) Uani 1.000000 .
C34 C 0.72377(10) 0.05324(9) 0.49487(9) 0.0331(4) Uani 1.000000 .
C13 C 0.23549(10) 0.16744(9) 0.42539(9) 0.0338(4) Uani 1.000000 .
C5 C 0.26159(10) 0.16941(9) 0.36498(9) 0.0339(4) Uani 1.000000 .
C36 C 0.79005(11) 0.19025(10) 0.34502(9) 0.0341(4) Uani 1.000000 .
C70 C 0.13952(10) 0.22094(9) 0.69078(9) 0.0327(4) Uani 1.000000 .
C42 C 0.85963(10) 0.28974(10) 0.40291(10) 0.0349(4) Uani 1.000000 .
C14 C 0.62106(9) 0.32322(8) 0.45714(9) 0.0295(3) Uani 1.000000 .
C12 C 0.27867(9) 0.19010(8) 0.48387(9) 0.0284(3) Uani 1.000000 .
C8 C 0.36809(11) 0.19937(10) 0.30063(9) 0.0352(4) Uani 1.000000 .
C32 C 0.81334(10) 0.00979(9) 0.57911(10) 0.0359(4) Uani 1.000000 .
C28 C 0.57064(11) 0.10315(9) 0.40696(9) 0.0341(4) Uani 1.000000 .
C30 C 0.72572(11) 0.09022(10) 0.60613(9) 0.0358(4) Uani 1.000000 .
C9 C 0.44019(11) 0.22138(10) 0.30301(9) 0.0359(4) Uani 1.000000 .
C33 C 0.78396(11) 0.01104(9) 0.51371(10) 0.0372(4) Uani 1.000000 .
C77 C 0.09408(10) 0.18064(10) 0.63574(10) 0.0372(4) Uani 1.000000 .
C66 C 0.21491(12) 0.34642(10) 0.42005(10) 0.0400(4) Uani 1.000000 .
C71 C 0.09805(10) 0.28267(10) 0.71088(9) 0.0354(4) Uani 1.000000 .
C55 C 0.35330(12) 0.07057(9) 0.61192(10) 0.0404(4) Uani 1.000000 .
C61 C 0.24011(14) 0.53874(10) 0.68699(10) 0.0435(5) Uani 1.000000 .
C41 C 0.73131(12) 0.16575(11) 0.30048(10) 0.0421(4) Uani 1.000000 .
C68 C 0.33629(13) 0.38960(10) 0.40674(10) 0.0423(5) Uani 1.000000 .
C19 C 0.57356(11) 0.38603(9) 0.45778(12) 0.0411(5) Uani 1.000000 .
C63 C 0.33094(12) 0.45395(9) 0.68275(9) 0.0385(4) Uani 1.000000 .
C31 C 0.78577(12) 0.04774(11) 0.62583(10) 0.0417(4) Uani 1.000000 .
C59 C 0.22884(12) 0.46314(10) 0.59687(10) 0.0389(4) Uani 1.000000 .
C37 C 0.84745(12) 0.14671(11) 0.36790(10) 0.0418(4) Uani 1.000000 .
C76 C 0.07273(11) 0.33288(11) 0.66673(10) 0.0410(4) Uani 1.000000 .
C67 C 0.26682(13) 0.36805(11) 0.38121(9) 0.0433(5) Uani 1.000000 .
C25 C 0.44244(11) 0.06053(9) 0.45634(12) 0.0427(5) Uani 1.000000 .
C56 C 0.40792(12) 0.10245(10) 0.72686(10) 0.0407(4) Uani 1.000000 .
C27 C 0.51284(12) 0.07513(10) 0.36453(10) 0.0424(5) Uani 1.000000 .
C75 C 0.03840(12) 0.39035(13) 0.68676(13) 0.0521(5) Uani 1.000000 .
C26 C 0.45016(12) 0.05488(10) 0.39067(12) 0.0464(5) Uani 1.000000 .
C60 C 0.20120(13) 0.51776(11) 0.62882(11) 0.0460(5) Uani 1.000000 .
C72 C 0.08584(12) 0.29066(13) 0.77631(11) 0.0478(5) Uani 1.000000 .
C38 C 0.84618(14) 0.08016(11) 0.34728(12) 0.0506(5) Uani 1.000000 .
C40 C 0.72897(14) 0.09977(12) 0.27960(11) 0.0510(5) Uani 1.000000 .
C39 C 0.78743(15) 0.05845(11) 0.30417(12) 0.0522(6) Uani 1.000000 .
C43 C 0.91049(12) 0.31462(13) 0.36319(12) 0.0506(5) Uani 1.000000 .
C62 C 0.30434(15) 0.50883(10) 0.71489(10) 0.0482(5) Uani 1.000000 .
C82 C 0.09136(13) 0.19791(13) 0.56966(12) 0.0517(6) Uani 1.000000 .
C73 C 0.05055(14) 0.34756(16) 0.79709(13) 0.0610(7) Uani 1.000000 .
C74 C 0.02876(13) 0.39576(14) 0.75246(14) 0.0599(7) Uani 1.000000 .
C78 C 0.05579(14) 0.12382(12) 0.65079(15) 0.0574(6) Uani 1.000000 .
C47 C 0.87924(13) 0.29267(18) 0.46974(12) 0.0663(8) Uani 1.000000 .
C80 C 0.01059(14) 0.10669(13) 0.53837(17) 0.0645(8) Uani 1.000000 .
C44 C 0.97803(13) 0.34099(15) 0.39056(15) 0.0634(7) Uani 1.000000 .
C20 C 0.54374(16) 0.41009(13) 0.38881(16) 0.0650(7) Uani 1.000000 .
C81 C 0.04907(15) 0.16120(15) 0.52035(14) 0.0635(7) Uani 1.000000 .
C21 C 0.61777(17) 0.44146(12) 0.49639(18) 0.0711(8) Uani 1.000000 .
C79 C 0.01413(16) 0.08643(14) 0.60137(19) 0.0735(9) Uani 1.000000 .
C45 C 0.99457(13) 0.34248(16) 0.45713(15) 0.0652(7) Uani 1.000000 .
C46 C 0.94708(15) 0.3184(2) 0.49798(15) 0.0844(11) Uani 1.000000 .


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
Br1 Ni1 2.3413(4) . ?
Br2 Ni1 2.3383(4) . ?
Ni1 N1 2.0415(14) . ?
Ni1 N2 2.0453(13) . ?
F2 C32 1.365(2) . ?
F6 C61 1.367(2) . ?
N1 C3 1.285(2) . ?
N1 C4 1.4472(19) . ?
N2 C1 1.4486(19) . ?
N2 C2 1.286(2) . ?
F5 C67 1.356(2) . ?
F1 C26 1.361(2) . ?
F3 C39 1.362(3) . ?
C3 C2 1.508(2) . ?
C3 C11 1.462(2) . ?
C1 C49 1.398(2) . ?
C1 C53 1.403(2) . ?
C2 C48 1.463(2) . ?
C11 C7 1.417(2) . ?
C11 C10 1.382(2) . ?
F8 C80 1.359(3) . ?
C49 C50 1.398(2) . ?
C49 C57 1.533(2) . ?
F7 C74 1.360(3) . ?
C53 C52 1.394(2) . ?
C53 C54 1.519(2) . ?
C51 C52 1.392(2) . ?
C51 C50 1.389(2) . ?
C51 C70 1.529(2) . ?
C6 C7 1.404(2) . ?
C6 C5 1.413(3) . ?
C6 C8 1.417(3) . ?
C16 C17 1.392(2) . ?
C16 C15 1.387(2) . ?
C16 C35 1.528(2) . ?
F4 C45 1.367(3) . ?
C7 C48 1.420(2) . ?
C17 C18 1.386(2) . ?
C23 C22 1.527(2) . ?
C23 C24 1.391(3) . ?
C23 C28 1.398(3) . ?
C57 C58 1.534(2) . ?
C57 C64 1.521(2) . ?
C58 C63 1.384(3) . ?
C58 C59 1.387(3) . ?
C18 C4 1.405(2) . ?
C18 C22 1.534(2) . ?
C65 C64 1.391(3) . ?
C65 C66 1.387(3) . ?
C4 C14 1.404(2) . ?
C48 C12 1.376(2) . ?
C64 C69 1.394(2) . ?
C29 C22 1.528(2) . ?
C29 C34 1.396(2) . ?
C29 C30 1.385(2) . ?
C15 C14 1.400(2) . ?
C10 C9 1.415(3) . ?
C69 C68 1.387(3) . ?
C24 C25 1.389(3) . ?
C54 C55 1.530(3) . ?
C54 C56 1.532(3) . ?
C35 C36 1.526(3) . ?
C35 C42 1.528(3) . ?
C34 C33 1.391(3) . ?
C13 C5 1.376(3) . ?
C13 C12 1.414(2) . ?
C36 C41 1.395(3) . ?
C36 C37 1.388(3) . ?
C70 C77 1.532(3) . ?
C70 C71 1.527(3) . ?
C42 C43 1.393(3) . ?
C42 C47 1.365(3) . ?
C14 C19 1.522(2) . ?
C8 C9 1.370(3) . ?
C32 C33 1.372(3) . ?
C32 C31 1.362(3) . ?
C28 C27 1.386(3) . ?
C30 C31 1.396(3) . ?
C77 C82 1.386(3) . ?
C77 C78 1.385(3) . ?
C66 C67 1.373(3) . ?
C71 C76 1.386(3) . ?
C71 C72 1.390(3) . ?
C61 C60 1.365(3) . ?
C61 C62 1.363(3) . ?
C41 C40 1.385(3) . ?
C68 C67 1.366(3) . ?
C19 C20 1.519(4) . ?
C19 C21 1.525(3) . ?
C63 C62 1.395(3) . ?
C59 C60 1.396(3) . ?
C37 C38 1.394(3) . ?
C76 C75 1.392(3) . ?
C25 C26 1.370(3) . ?
C27 C26 1.374(3) . ?
C75 C74 1.378(4) . ?
C72 C73 1.396(4) . ?
C38 C39 1.360(4) . ?
C40 C39 1.383(4) . ?
C43 C44 1.380(4) . ?
C82 C81 1.392(3) . ?
C73 C74 1.349(4) . ?
C78 C79 1.395(4) . ?
C47 C46 1.385(4) . ?
C80 C81 1.368(4) . ?
C80 C79 1.341(5) . ?
C44 C45 1.353(4) . ?
C45 C46 1.359(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
Br2 Ni1 Br1 121.492(15) . . ?
N1 Ni1 Br1 113.55(4) . . ?
N1 Ni1 Br2 112.36(4) . . ?
N2 Ni1 Br1 111.36(4) . . ?
N2 Ni1 Br2 108.55(4) . . ?
N2 Ni1 N1 82.74(5) . . ?
C3 N1 Ni1 110.99(10) . . ?
C4 N1 Ni1 130.84(11) . . ?
C4 N1 C3 118.11(13) . . ?
C1 N2 Ni1 132.17(10) . . ?
C2 N2 Ni1 110.69(10) . . ?
C2 N2 C1 117.12(13) . . ?
C2 C3 N1 117.32(14) . . ?
C11 C3 N1 135.63(15) . . ?
C11 C3 C2 107.00(13) . . ?
C49 C1 N2 118.45(13) . . ?
C53 C1 N2 119.72(14) . . ?
C53 C1 C49 121.75(14) . . ?
C3 C2 N2 117.71(14) . . ?
C48 C2 N2 134.84(14) . . ?
C48 C2 C3 107.45(13) . . ?
C7 C11 C3 105.79(13) . . ?
C10 C11 C3 135.19(16) . . ?
C10 C11 C7 119.01(16) . . ?
C50 C49 C1 118.20(14) . . ?
C57 C49 C1 121.15(14) . . ?
C57 C49 C50 120.55(14) . . ?
C52 C53 C1 117.49(15) . . ?
C54 C53 C1 122.74(14) . . ?
C54 C53 C52 119.68(14) . . ?
C50 C51 C52 118.41(15) . . ?
C70 C51 C52 117.65(15) . . ?
C70 C51 C50 123.81(15) . . ?
C51 C52 C53 122.25(15) . . ?
C5 C6 C7 116.43(16) . . ?
C8 C6 C7 116.21(16) . . ?
C8 C6 C5 127.35(17) . . ?
C15 C16 C17 118.52(15) . . ?
C35 C16 C17 120.08(15) . . ?
C35 C16 C15 121.32(15) . . ?
C51 C50 C49 121.52(15) . . ?
C6 C7 C11 123.13(15) . . ?
C48 C7 C11 114.02(14) . . ?
C48 C7 C6 122.83(15) . . ?
C18 C17 C16 122.11(15) . . ?
C24 C23 C22 120.10(16) . . ?
C28 C23 C22 121.50(16) . . ?
C28 C23 C24 118.38(17) . . ?
C58 C57 C49 112.26(13) . . ?
C64 C57 C49 110.96(13) . . ?
C64 C57 C58 112.96(13) . . ?
C63 C58 C57 118.25(16) . . ?
C59 C58 C57 123.10(16) . . ?
C59 C58 C63 118.65(16) . . ?
C4 C18 C17 117.85(15) . . ?
C22 C18 C17 120.32(14) . . ?
C22 C18 C4 121.20(14) . . ?
C66 C65 C64 121.25(17) . . ?
C18 C4 N1 117.87(14) . . ?
C14 C4 N1 120.17(14) . . ?
C14 C4 C18 121.88(15) . . ?
C7 C48 C2 105.37(13) . . ?
C12 C48 C2 135.45(15) . . ?
C12 C48 C7 119.14(15) . . ?
C65 C64 C57 121.69(15) . . ?
C69 C64 C57 120.00(15) . . ?
C69 C64 C65 118.31(16) . . ?
C34 C29 C22 122.76(15) . . ?
C30 C29 C22 119.28(15) . . ?
C30 C29 C34 117.96(16) . . ?
C18 C22 C23 108.71(13) . . ?
C29 C22 C23 112.91(13) . . ?
C29 C22 C18 113.85(13) . . ?
C14 C15 C16 121.97(16) . . ?
C9 C10 C11 118.31(17) . . ?
C68 C69 C64 120.99(18) . . ?
C25 C24 C23 121.26(19) . . ?
C55 C54 C53 110.56(15) . . ?
C56 C54 C53 111.58(14) . . ?
C56 C54 C55 109.95(15) . . ?
C36 C35 C16 109.51(14) . . ?
C42 C35 C16 112.23(15) . . ?
C42 C35 C36 113.84(15) . . ?
C33 C34 C29 121.44(17) . . ?
C12 C13 C5 122.10(17) . . ?
C13 C5 C6 120.84(16) . . ?
C41 C36 C35 118.66(17) . . ?
C37 C36 C35 122.95(18) . . ?
C37 C36 C41 118.18(19) . . ?
C77 C70 C51 109.66(14) . . ?
C71 C70 C51 114.65(15) . . ?
C71 C70 C77 112.73(15) . . ?
C43 C42 C35 119.66(18) . . ?
C47 C42 C35 122.97(17) . . ?
C47 C42 C43 117.4(2) . . ?
C15 C14 C4 117.47(15) . . ?
C19 C14 C4 122.47(15) . . ?
C19 C14 C15 120.02(15) . . ?
C13 C12 C48 118.59(16) . . ?
C9 C8 C6 120.78(17) . . ?
C33 C32 F2 118.40(18) . . ?
C31 C32 F2 118.89(17) . . ?
C31 C32 C33 122.70(17) . . ?
C27 C28 C23 121.12(19) . . ?
C31 C30 C29 121.23(17) . . ?
C8 C9 C10 122.46(16) . . ?
C32 C33 C34 118.10(18) . . ?
C82 C77 C70 122.04(18) . . ?
C78 C77 C70 120.3(2) . . ?
C78 C77 C82 117.6(2) . . ?
C67 C66 C65 118.15(19) . . ?
C76 C71 C70 122.88(17) . . ?
C72 C71 C70 119.65(19) . . ?
C72 C71 C76 117.5(2) . . ?
C60 C61 F6 118.6(2) . . ?
C62 C61 F6 118.4(2) . . ?
C62 C61 C60 122.95(18) . . ?
C40 C41 C36 121.7(2) . . ?
C67 C68 C69 118.48(18) . . ?
C20 C19 C14 112.75(19) . . ?
C21 C19 C14 110.20(18) . . ?
C21 C19 C20 110.4(2) . . ?
C62 C63 C58 120.95(19) . . ?
C30 C31 C32 118.57(18) . . ?
C60 C59 C58 121.01(19) . . ?
C38 C37 C36 120.9(2) . . ?
C75 C76 C71 121.9(2) . . ?
C66 C67 F5 117.8(2) . . ?
C68 C67 F5 119.37(19) . . ?
C68 C67 C66 122.81(18) . . ?
C26 C25 C24 118.0(2) . . ?
C26 C27 C28 118.0(2) . . ?
C74 C75 C76 117.9(2) . . ?
C25 C26 F1 118.1(2) . . ?
C27 C26 F1 118.6(2) . . ?
C27 C26 C25 123.25(18) . . ?
C59 C60 C61 118.1(2) . . ?
C73 C72 C71 121.3(2) . . ?
C39 C38 C37 118.7(2) . . ?
C39 C40 C41 117.7(2) . . ?
C38 C39 F3 119.0(2) . . ?
C40 C39 F3 118.3(2) . . ?
C40 C39 C38 122.7(2) . . ?
C44 C43 C42 121.1(2) . . ?
C63 C62 C61 118.3(2) . . ?
C81 C82 C77 121.3(2) . . ?
C74 C73 C72 118.8(2) . . ?
C75 C74 F7 118.2(3) . . ?
C73 C74 F7 119.2(2) . . ?
C73 C74 C75 122.6(2) . . ?
C79 C78 C77 121.2(3) . . ?
C46 C47 C42 122.3(2) . . ?
C81 C80 F8 117.8(3) . . ?
C79 C80 F8 119.8(3) . . ?
C79 C80 C81 122.3(2) . . ?
C45 C44 C43 119.0(2) . . ?
C80 C81 C82 118.5(3) . . ?
C80 C79 C78 119.0(3) . . ?
C44 C45 F4 119.6(2) . . ?
C46 C45 F4 118.3(3) . . ?
C46 C45 C44 122.2(2) . . ?
C45 C46 C47 118.1(3) . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 205 electrons were 
found in a volume of 1139Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C6H14] per Asymmetric Unit 
which account for 200 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 -0.653 0.463 1139.0 205.4 '4 hexane'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_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 1.446
_oxdiff_exptl_absorpt_empirical_full_min 0.676
####################################################################### 
# 
# 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_mx11309a
_database_code_depnum_ccdc_archive 'CCDC 2378622'
loop_
_audit_author_name
_audit_author_address
'Qaiser Mahmood'
;Chesmitry and Chemical Engineering Guangdong Laboratory
China
;
_audit_update_record             
;
2024-08-20 deposited with the CCDC.	2024-10-18 downloaded from the CCDC.
;
_audit_creation_date             2024-08-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H46 Br2 Cl2 F8 N2 Ni [+ solvent]'
_chemical_formula_sum            'C76 H46 Br2 Cl2 F8 N2 Ni [+ solvent]'
_chemical_formula_weight         1428.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNNiBrClF
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'
Br Br -0.2901 2.4595 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.2292(9)
_cell_length_b                   21.7914(10)
_cell_length_c                   20.6488(9)
_cell_angle_alpha                90
_cell_angle_beta                 110.249(5)
_cell_angle_gamma                90
_cell_volume                     6851.3(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21408
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      29.5080
_cell_measurement_theta_min      1.6170
_shelx_estimated_absorpt_T_max   0.739
_shelx_estimated_absorpt_T_min   0.615
_exptl_absorpt_coefficient_mu    1.593
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45i (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3300
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.846
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            65997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.846
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.077
_diffrn_reflns_theta_min         1.632
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  66.00   0.50   15.06    --  -10.70  45.00  90.00  170
  2  ω   -100.00  76.00   0.50   15.06    --  -10.70  45.00 150.00  352
  3  ω    -20.00  13.00   0.50   15.06    --  -10.70  45.00  30.00   66
  4  ω    -67.00 -28.00   0.50   15.06    --  -10.70  45.00  90.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0233886000
_diffrn_orient_matrix_UB_12      -0.0167550000
_diffrn_orient_matrix_UB_13      -0.0302991000
_diffrn_orient_matrix_UB_21      0.0300711000
_diffrn_orient_matrix_UB_22      0.0102368000
_diffrn_orient_matrix_UB_23      -0.0156880000
_diffrn_orient_matrix_UB_31      0.0268193000
_diffrn_orient_matrix_UB_32      -0.0260021000
_diffrn_orient_matrix_UB_33      0.0131823000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12250
_reflns_number_total             18600
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.945
_refine_diff_density_min         -1.581
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         18600
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0813
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1598P)²+9.1100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2557
_refine_ls_wR_factor_ref         0.2748
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C61(H61), C76(H76), C23(H23), C38(H38)
2.b Aromatic/amide H refined with riding coordinates:
 C67(H67), C60(H60), C58(H58), C63(H63), C66(H66), C82(H82), C31(H31),
 C34(H34), C69(H69), C29(H29), C32(H32), C50(H50), C35(H35), C40(H40), C81(H81),
  C64(H64), C18(H18), C88(H88), C84(H84), C73(H73), C28(H28), C20(H20),
 C78(H78), C41(H41), C87(H87), C25(H25), C13(H13), C85(H85), C49(H49), C44(H44),
  C72(H72), C70(H70), C26(H26), C43(H43), C7(H7), C46(H46), C79(H79), C47(H47),
 C12(H12), C8(H8), C11(H11), C9(H9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.48563(4) 0.66472(3) 0.09029(3) 0.05967(18) Uani 1 1 d . . . . .
Br2 Br 0.75860(4) 0.67525(3) 0.19577(3) 0.06381(19) Uani 1 1 d . . . . .
Ni3 Ni 0.61816(4) 0.71661(3) 0.14113(3) 0.04411(17) Uani 1 1 d . . . . .
Cl91 Cl 0.41657(6) 0.80978(5) -0.01796(5) 0.0362(2) Uani 1 1 d . . . . .
Cl53 Cl 0.80622(7) 0.83294(7) 0.29514(6) 0.0540(3) Uani 1 1 d . . . . .
F75 F 0.93031(18) 0.58560(12) -0.08501(13) 0.0450(6) Uani 1 1 d . . . . .
F36 F 0.3289(2) 0.97611(13) 0.14614(14) 0.0516(7) Uani 1 1 d . . . . .
F37 F 0.3041(2) 0.58184(14) 0.35855(15) 0.0622(8) Uani 1 1 d . . . . .
F89 F 0.5157(2) 0.96803(14) -0.36487(15) 0.0649(9) Uani 1 1 d . . . . .
F90 F 0.7016(2) 0.54733(15) -0.27668(18) 0.0664(9) Uani 1 1 d . . . . .
F52 F 0.6966(2) 0.97944(14) 0.64480(16) 0.0652(9) Uani 1 1 d . . . . .
N54 N 0.6034(2) 0.78379(15) 0.07025(15) 0.0277(6) Uani 1 1 d . . . . .
N16 N 0.6254(2) 0.78939(17) 0.20513(15) 0.0321(7) Uani 1 1 d . . . . .
F74 F 0.8900(3) 0.98346(15) 0.10776(18) 0.0924(14) Uani 1 1 d . . . . .
C62 C 0.7953(2) 0.70741(17) -0.00605(16) 0.0262(7) Uani 1 1 d . . . . .
C56 C 0.5840(2) 0.77738(17) -0.00201(17) 0.0268(7) Uani 1 1 d . . . . .
C14 C 0.6083(2) 0.83728(18) 0.09753(18) 0.0288(7) Uani 1 1 d . . . . .
F51 F 0.5254(3) 0.55893(17) 0.5493(3) 0.1011(15) Uani 1 1 d . . . . .
C55 C 0.6496(2) 0.75772(17) -0.02765(17) 0.0258(7) Uani 1 1 d . . . . .
C77 C 0.5703(3) 0.69624(19) -0.23667(18) 0.0304(8) Uani 1 1 d . . . . .
C61 C 0.7430(2) 0.75028(16) 0.02257(16) 0.0246(7) Uani 1 1 d . . . . .
H61 H 0.738720 0.730403 0.063852 0.030 Uiso 1 1 calc R U . . .
C24 C 0.4372(3) 0.7066(2) 0.28192(17) 0.0323(8) Uani 1 1 d . . . . .
C67 C 0.8685(3) 0.72584(18) -0.02156(19) 0.0305(8) Uani 1 1 d . . . . .
H67 H 0.887404 0.766351 -0.013785 0.037 Uiso 1 1 calc R U . . .
C60 C 0.6263(2) 0.74844(18) -0.09822(17) 0.0272(7) Uani 1 1 d . . . . .
H60 H 0.669201 0.735246 -0.115415 0.033 Uiso 1 1 calc R U . . .
C58 C 0.4776(2) 0.77772(19) -0.11899(18) 0.0307(8) Uani 1 1 d . . . . .
H58 H 0.420709 0.784938 -0.149046 0.037 Uiso 1 1 calc R U . . .
C83 C 0.5229(2) 0.80743(19) -0.25886(17) 0.0293(8) Uani 1 1 d . . . . .
C76 C 0.5185(2) 0.74848(19) -0.22167(17) 0.0296(8) Uani 1 1 d . . . . .
H76 H 0.456879 0.735602 -0.239225 0.035 Uiso 1 1 calc R U . . .
C23 C 0.4890(2) 0.75046(19) 0.25210(17) 0.0313(8) Uani 1 1 d . . . . .
H23 H 0.497288 0.729351 0.212888 0.038 Uiso 1 1 calc R U . . .
C30 C 0.4423(2) 0.81066(19) 0.22464(18) 0.0292(8) Uani 1 1 d . . . . .
C57 C 0.4988(3) 0.78670(19) -0.04819(19) 0.0313(8) Uani 1 1 d . . . . .
C68 C 0.7840(2) 0.81278(18) 0.04516(18) 0.0287(7) Uani 1 1 d . . . . .
C65 C 0.8855(3) 0.62566(19) -0.05975(19) 0.0335(8) Uani 1 1 d . . . . .
C63 C 0.7693(3) 0.64670(19) -0.0185(2) 0.0351(8) Uani 1 1 d . . . . .
H63 H 0.720707 0.633350 -0.008260 0.042 Uiso 1 1 calc R U . . .
C59 C 0.5418(2) 0.75797(18) -0.14421(17) 0.0287(7) Uani 1 1 d . . . . .
C66 C 0.9139(3) 0.6849(2) -0.0484(2) 0.0368(9) Uani 1 1 d . . . . .
H66 H 0.962856 0.697693 -0.058487 0.044 Uiso 1 1 calc R U . . .
C82 C 0.6338(3) 0.7037(2) -0.2663(2) 0.0358(9) Uani 1 1 d . . . . .
H82 H 0.646411 0.742954 -0.277936 0.043 Uiso 1 1 calc R U . . .
C15 C 0.6194(3) 0.8406(2) 0.17323(18) 0.0328(8) Uani 1 1 d . . . . .
C31 C 0.4080(3) 0.82094(19) 0.15337(18) 0.0324(8) Uani 1 1 d . . . . .
H31 H 0.411119 0.789948 0.123356 0.039 Uiso 1 1 calc R U . . .
C34 C 0.3978(3) 0.9135(2) 0.2431(2) 0.0373(9) Uani 1 1 d . . . . .
H34 H 0.393145 0.944386 0.272786 0.045 Uiso 1 1 calc R U . . .
C69 C 0.8172(3) 0.82813(18) 0.1151(2) 0.0348(9) Uani 1 1 d . . . . .
H69 H 0.815508 0.799370 0.147884 0.042 Uiso 1 1 calc R U . . .
C39 C 0.7025(3) 0.8213(2) 0.53544(19) 0.0352(9) Uani 1 1 d . . . . .
C33 C 0.3654(3) 0.9213(2) 0.1716(2) 0.0371(9) Uani 1 1 d . . . . .
C29 C 0.3609(3) 0.7231(2) 0.2929(2) 0.0383(9) Uani 1 1 d . . . . .
H29 H 0.338695 0.762584 0.282256 0.046 Uiso 1 1 calc R U . . .
C32 C 0.3693(3) 0.8765(2) 0.12666(19) 0.0363(9) Uani 1 1 d . . . . .
H32 H 0.346597 0.883000 0.079247 0.044 Uiso 1 1 calc R U . . .
C45 C 0.6573(3) 0.7097(2) 0.51293(19) 0.0409(10) Uani 1 1 d . . . . .
C50 C 0.5982(3) 0.7149(2) 0.5470(2) 0.0423(10) Uani 1 1 d . . . . .
H50 H 0.588604 0.753202 0.562891 0.051 Uiso 1 1 calc R U . . .
C35 C 0.4372(3) 0.8577(2) 0.26812(18) 0.0347(9) Uani 1 1 d . . . . .
H35 H 0.461039 0.851708 0.315588 0.042 Uiso 1 1 calc R U . . .
C40 C 0.6441(3) 0.8695(2) 0.5060(2) 0.0395(9) Uani 1 1 d . . . . .
H40 H 0.606463 0.865998 0.460513 0.047 Uiso 1 1 calc R U . . .
C22 C 0.6433(3) 0.7880(2) 0.27834(18) 0.0360(9) Uani 1 1 d . . . . .
C2 C 0.6188(3) 0.9054(2) 0.1904(2) 0.0394(9) Uani 1 1 d . . . . .
C81 C 0.6795(3) 0.6537(2) -0.2793(2) 0.0436(10) Uani 1 1 d . . . . .
H81 H 0.722372 0.659359 -0.299106 0.052 Uiso 1 1 calc R U . . .
C4 C 0.6059(3) 0.8994(2) 0.0726(2) 0.0367(9) Uani 1 1 d . . . . .
C64 C 0.8135(3) 0.6052(2) -0.0457(2) 0.0382(9) Uani 1 1 d . . . . .
H64 H 0.794846 0.564657 -0.054164 0.046 Uiso 1 1 calc R U . . .
C19 C 0.6845(3) 0.7737(2) 0.42066(18) 0.0383(10) Uani 1 1 d . . . . .
C18 C 0.6018(3) 0.7579(2) 0.37400(19) 0.0385(10) Uani 1 1 d . . . . .
H18 H 0.559791 0.742546 0.391000 0.046 Uiso 1 1 calc R U . . .
C88 C 0.4750(3) 0.8124(2) -0.3286(2) 0.0414(10) Uani 1 1 d . . . . .
H88 H 0.443057 0.778771 -0.351823 0.050 Uiso 1 1 calc R U . . .
C38 C 0.7079(3) 0.7642(2) 0.49805(19) 0.0426(11) Uani 1 1 d . . . . .
H38 H 0.769934 0.752168 0.515438 0.051 Uiso 1 1 calc R U . . .
C17 C 0.5802(3) 0.7644(2) 0.30337(18) 0.0349(9) Uani 1 1 d . . . . .
C84 C 0.5730(3) 0.8578(2) -0.2264(2) 0.0433(10) Uani 1 1 d . . . . .
H84 H 0.607472 0.855058 -0.180005 0.052 Uiso 1 1 calc R U . . .
C73 C 0.7866(3) 0.8568(2) -0.00281(19) 0.0374(9) Uani 1 1 d . . . . .
H73 H 0.764285 0.847215 -0.049579 0.045 Uiso 1 1 calc R U . . .
C28 C 0.3172(4) 0.6807(2) 0.3197(2) 0.0467(11) Uani 1 1 d . . . . .
H28 H 0.266472 0.692095 0.327939 0.056 Uiso 1 1 calc R U . . .
C86 C 0.5207(3) 0.9144(2) -0.3303(2) 0.0432(10) Uani 1 1 d . . . . .
C20 C 0.7462(3) 0.7969(3) 0.3951(2) 0.0441(11) Uani 1 1 d . . . . .
H20 H 0.801771 0.807293 0.425406 0.053 Uiso 1 1 calc R U . . .
C78 C 0.5548(3) 0.6369(2) -0.2178(3) 0.0461(10) Uani 1 1 d . . . . .
H78 H 0.514240 0.630796 -0.195813 0.055 Uiso 1 1 calc R U . . .
C41 C 0.6409(3) 0.9223(2) 0.5429(2) 0.0439(10) Uani 1 1 d . . . . .
H41 H 0.601408 0.953735 0.523134 0.053 Uiso 1 1 calc R U . . .
C27 C 0.3484(4) 0.6229(2) 0.3338(2) 0.0478(11) Uani 1 1 d . . . . .
C87 C 0.4733(3) 0.8659(2) -0.3644(2) 0.0458(11) Uani 1 1 d . . . . .
H87 H 0.440165 0.868666 -0.411101 0.055 Uiso 1 1 calc R U . . .
C21 C 0.7263(3) 0.8049(3) 0.3244(2) 0.0432(11) Uani 1 1 d . . . . .
C42 C 0.6980(3) 0.9262(2) 0.6090(2) 0.0453(10) Uani 1 1 d . . . . .
C80 C 0.6604(3) 0.5968(2) -0.2625(2) 0.0463(11) Uani 1 1 d . . . . .
C25 C 0.4683(3) 0.6472(2) 0.2975(2) 0.0478(11) Uani 1 1 d . . . . .
H25 H 0.519057 0.635367 0.289519 0.057 Uiso 1 1 calc R U . . .
C13 C 0.6033(4) 0.9249(2) 0.0107(3) 0.0491(11) Uani 1 1 d . . . . .
H13 H 0.598599 0.900488 -0.027308 0.059 Uiso 1 1 calc R U . . .
C85 C 0.5725(4) 0.9112(2) -0.2614(2) 0.0530(13) Uani 1 1 d . . . . .
H85 H 0.606310 0.944575 -0.239245 0.064 Uiso 1 1 calc R U . . .
C49 C 0.5520(4) 0.6640(2) 0.5584(3) 0.0552(13) Uani 1 1 d . . . . .
H49 H 0.511487 0.668419 0.580751 0.066 Uiso 1 1 calc R U . . .
C44 C 0.7573(3) 0.8283(2) 0.6040(2) 0.0458(11) Uani 1 1 d . . . . .
H44 H 0.795856 0.796953 0.625644 0.055 Uiso 1 1 calc R U . . .
C72 C 0.8219(4) 0.9147(2) 0.0175(2) 0.0527(13) Uani 1 1 d . . . . .
H72 H 0.824078 0.943909 -0.014717 0.063 Uiso 1 1 calc R U . . .
C70 C 0.8527(4) 0.8858(2) 0.1363(2) 0.0485(12) Uani 1 1 d . . . . .
H70 H 0.875425 0.896145 0.182861 0.058 Uiso 1 1 calc R U . . .
C26 C 0.4247(3) 0.6049(2) 0.3248(2) 0.0483(11) Uani 1 1 d . . . . .
H26 H 0.446792 0.565449 0.336649 0.058 Uiso 1 1 calc R U . . .
C43 C 0.7552(4) 0.8822(3) 0.6408(2) 0.0542(13) Uani 1 1 d . . . . .
H43 H 0.792588 0.887197 0.686215 0.065 Uiso 1 1 calc R U . . .
C5 C 0.6131(3) 0.9376(2) 0.1297(2) 0.0416(10) Uani 1 1 d . . . . .
C7 C 0.6241(3) 0.9375(3) 0.2496(3) 0.0563(14) Uani 1 1 d . . . . .
H7 H 0.627824 0.917510 0.290311 0.068 Uiso 1 1 calc R U . . .
C46 C 0.6695(4) 0.6508(3) 0.4897(3) 0.0611(16) Uani 1 1 d . . . . .
H46 H 0.708251 0.645818 0.465762 0.073 Uiso 1 1 calc R U . . .
C71 C 0.8531(4) 0.9270(2) 0.0863(3) 0.0563(14) Uani 1 1 d . . . . .
C79 C 0.6002(4) 0.5862(2) -0.2317(3) 0.0559(13) Uani 1 1 d . . . . .
H79 H 0.589053 0.546587 -0.220115 0.067 Uiso 1 1 calc R U . . .
C48 C 0.5679(4) 0.6091(2) 0.5363(3) 0.0627(16) Uani 1 1 d . . . . .
C10 C 0.6148(4) 1.0018(3) 0.1256(4) 0.0652(16) Uani 1 1 d . . . . .
C47 C 0.6258(5) 0.6006(3) 0.5013(3) 0.082(2) Uani 1 1 d . . . . .
H47 H 0.634778 0.561873 0.486051 0.098 Uiso 1 1 calc R U . . .
C12 C 0.6081(5) 0.9904(3) 0.0072(3) 0.0682(16) Uani 1 1 d . . . . .
H12 H 0.606945 1.008694 -0.033745 0.082 Uiso 1 1 calc R U . . .
C8 C 0.6233(4) 1.0024(3) 0.2448(4) 0.076(2) Uani 1 1 d . . . . .
H8 H 0.626478 1.024827 0.283875 0.091 Uiso 1 1 calc R U . . .
C11 C 0.6143(5) 1.0268(3) 0.0633(4) 0.0739(18) Uani 1 1 d . . . . .
H11 H 0.618289 1.069170 0.059547 0.089 Uiso 1 1 calc R U . . .
C9 C 0.6184(5) 1.0337(3) 0.1874(4) 0.0768(19) Uani 1 1 d . . . . .
H9 H 0.617384 1.076408 0.187782 0.092 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Ni3 2.3333(9) . ?
Br2 Ni3 2.3452(8) . ?
Ni3 N54 2.025(3) . ?
Ni3 N16 2.042(3) . ?
Cl91 C57 1.732(4) . ?
Cl53 C21 1.723(5) . ?
F75 C65 1.352(4) . ?
F36 C33 1.355(5) . ?
F37 C27 1.354(6) . ?
F89 C86 1.357(5) . ?
F90 C80 1.352(6) . ?
F52 C42 1.380(6) . ?
N54 C56 1.421(4) . ?
N54 C14 1.285(5) . ?
N16 C15 1.283(6) . ?
N16 C22 1.437(4) . ?
F74 C71 1.373(5) . ?
C62 C61 1.513(5) . ?
C62 C67 1.393(5) . ?
C62 C63 1.386(6) . ?
C56 C55 1.410(5) . ?
C56 C57 1.396(5) . ?
C14 C15 1.512(5) . ?
C14 C4 1.444(6) . ?
F51 C48 1.366(7) . ?
C55 C61 1.521(5) . ?
C55 C60 1.388(5) . ?
C77 C76 1.509(6) . ?
C77 C82 1.378(6) . ?
C77 C78 1.398(6) . ?
C61 H61 0.9800 . ?
C61 C68 1.517(5) . ?
C24 C23 1.537(6) . ?
C24 C29 1.380(6) . ?
C24 C25 1.386(6) . ?
C67 H67 0.9300 . ?
C67 C66 1.388(6) . ?
C60 H60 0.9300 . ?
C60 C59 1.387(5) . ?
C58 H58 0.9300 . ?
C58 C57 1.395(5) . ?
C58 C59 1.386(5) . ?
C83 C76 1.511(6) . ?
C83 C88 1.384(5) . ?
C83 C84 1.391(6) . ?
C76 H76 0.9800 . ?
C76 C59 1.525(4) . ?
C23 H23 0.9800 . ?
C23 C30 1.523(6) . ?
C23 C17 1.523(5) . ?
C30 C31 1.400(5) . ?
C30 C35 1.383(6) . ?
C68 C69 1.396(5) . ?
C68 C73 1.390(6) . ?
C65 C66 1.364(6) . ?
C65 C64 1.372(6) . ?
C63 H63 0.9300 . ?
C63 C64 1.389(6) . ?
C66 H66 0.9300 . ?
C82 H82 0.9300 . ?
C82 C81 1.396(6) . ?
C15 C2 1.457(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.386(6) . ?
C34 H34 0.9300 . ?
C34 C33 1.395(6) . ?
C34 C35 1.388(6) . ?
C69 H69 0.9300 . ?
C69 C70 1.390(6) . ?
C39 C40 1.404(6) . ?
C39 C38 1.483(7) . ?
C39 C44 1.396(5) . ?
C33 C32 1.365(6) . ?
C29 H29 0.9300 . ?
C29 C28 1.392(7) . ?
C32 H32 0.9300 . ?
C45 C50 1.377(7) . ?
C45 C38 1.534(7) . ?
C45 C46 1.409(7) . ?
C50 H50 0.9300 . ?
C50 C49 1.402(7) . ?
C35 H35 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.391(7) . ?
C22 C17 1.396(6) . ?
C22 C21 1.402(6) . ?
C2 C5 1.411(7) . ?
C2 C7 1.385(6) . ?
C81 H81 0.9300 . ?
C81 C80 1.352(7) . ?
C4 C13 1.381(6) . ?
C4 C5 1.414(6) . ?
C64 H64 0.9300 . ?
C19 C18 1.398(6) . ?
C19 C38 1.523(5) . ?
C19 C20 1.379(6) . ?
C18 H18 0.9300 . ?
C18 C17 1.384(5) . ?
C88 H88 0.9300 . ?
C88 C87 1.375(7) . ?
C38 H38 0.9800 . ?
C84 H84 0.9300 . ?
C84 C85 1.368(7) . ?
C73 H73 0.9300 . ?
C73 C72 1.389(6) . ?
C28 H28 0.9300 . ?
C28 C27 1.349(7) . ?
C86 C87 1.352(7) . ?
C86 C85 1.382(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.392(6) . ?
C78 H78 0.9300 . ?
C78 C79 1.411(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.361(6) . ?
C27 C26 1.373(7) . ?
C87 H87 0.9300 . ?
C42 C43 1.338(8) . ?
C80 C79 1.357(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.396(7) . ?
C13 H13 0.9300 . ?
C13 C12 1.431(7) . ?
C85 H85 0.9300 . ?
C49 H49 0.9300 . ?
C49 C48 1.338(8) . ?
C44 H44 0.9300 . ?
C44 C43 1.406(7) . ?
C72 H72 0.9300 . ?
C72 C71 1.361(7) . ?
C70 H70 0.9300 . ?
C70 C71 1.369(7) . ?
C26 H26 0.9300 . ?
C43 H43 0.9300 . ?
C5 C10 1.403(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.418(9) . ?
C46 H46 0.9300 . ?
C46 C47 1.369(11) . ?
C79 H79 0.9300 . ?
C48 C47 1.382(11) . ?
C10 C11 1.393(10) . ?
C10 C9 1.437(9) . ?
C47 H47 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.380(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.345(11) . ?
C11 H11 0.9300 . ?
C9 H9 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
Br1 Ni3 Br2 128.41(4) . . ?
N54 Ni3 Br1 99.49(9) . . ?
N54 Ni3 Br2 118.56(9) . . ?
N54 Ni3 N16 82.66(14) . . ?
N16 Ni3 Br1 120.35(10) . . ?
N16 Ni3 Br2 99.12(9) . . ?
C56 N54 Ni3 128.0(3) . . ?
C14 N54 Ni3 111.4(2) . . ?
C14 N54 C56 120.5(3) . . ?
C15 N16 Ni3 111.5(2) . . ?
C15 N16 C22 120.7(3) . . ?
C22 N16 Ni3 127.5(3) . . ?
C67 C62 C61 123.4(3) . . ?
C63 C62 C61 119.0(3) . . ?
C63 C62 C67 117.6(3) . . ?
C55 C56 N54 120.2(3) . . ?
C57 C56 N54 120.6(3) . . ?
C57 C56 C55 119.1(3) . . ?
N54 C14 C15 117.7(3) . . ?
N54 C14 C4 134.8(3) . . ?
C4 C14 C15 107.6(3) . . ?
C56 C55 C61 118.7(3) . . ?
C60 C55 C56 118.2(3) . . ?
C60 C55 C61 123.0(3) . . ?
C82 C77 C76 123.8(4) . . ?
C82 C77 C78 117.8(4) . . ?
C78 C77 C76 118.3(4) . . ?
C62 C61 C55 111.2(3) . . ?
C62 C61 H61 106.6 . . ?
C62 C61 C68 115.4(3) . . ?
C55 C61 H61 106.6 . . ?
C68 C61 C55 110.0(3) . . ?
C68 C61 H61 106.6 . . ?
C29 C24 C23 123.4(4) . . ?
C29 C24 C25 118.8(4) . . ?
C25 C24 C23 117.9(4) . . ?
C62 C67 H67 119.3 . . ?
C66 C67 C62 121.3(4) . . ?
C66 C67 H67 119.3 . . ?
C55 C60 H60 118.6 . . ?
C59 C60 C55 122.9(3) . . ?
C59 C60 H60 118.6 . . ?
C57 C58 H58 120.2 . . ?
C59 C58 H58 120.2 . . ?
C59 C58 C57 119.5(3) . . ?
C88 C83 C76 119.2(4) . . ?
C88 C83 C84 117.6(4) . . ?
C84 C83 C76 123.3(3) . . ?
C77 C76 C83 114.2(3) . . ?
C77 C76 H76 106.1 . . ?
C77 C76 C59 111.3(3) . . ?
C83 C76 H76 106.1 . . ?
C83 C76 C59 112.3(3) . . ?
C59 C76 H76 106.1 . . ?
C24 C23 H23 106.8 . . ?
C30 C23 C24 114.5(3) . . ?
C30 C23 H23 106.8 . . ?
C17 C23 C24 112.4(3) . . ?
C17 C23 H23 106.8 . . ?
C17 C23 C30 109.0(3) . . ?
C31 C30 C23 119.7(3) . . ?
C35 C30 C23 122.0(3) . . ?
C35 C30 C31 118.2(4) . . ?
C56 C57 Cl91 120.0(3) . . ?
C58 C57 Cl91 118.5(3) . . ?
C58 C57 C56 121.5(3) . . ?
C69 C68 C61 120.3(3) . . ?
C73 C68 C61 121.2(3) . . ?
C73 C68 C69 118.4(4) . . ?
F75 C65 C66 118.8(4) . . ?
F75 C65 C64 118.9(4) . . ?
C66 C65 C64 122.3(4) . . ?
C62 C63 H63 119.0 . . ?
C62 C63 C64 122.0(4) . . ?
C64 C63 H63 119.0 . . ?
C60 C59 C76 121.7(3) . . ?
C58 C59 C60 118.9(3) . . ?
C58 C59 C76 119.4(3) . . ?
C67 C66 H66 120.6 . . ?
C65 C66 C67 118.8(4) . . ?
C65 C66 H66 120.6 . . ?
C77 C82 H82 119.3 . . ?
C77 C82 C81 121.4(4) . . ?
C81 C82 H82 119.3 . . ?
N16 C15 C14 116.7(3) . . ?
N16 C15 C2 136.4(3) . . ?
C2 C15 C14 106.9(3) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.2(4) . . ?
C32 C31 H31 119.4 . . ?
C33 C34 H34 121.4 . . ?
C35 C34 H34 121.4 . . ?
C35 C34 C33 117.2(4) . . ?
C68 C69 H69 119.6 . . ?
C70 C69 C68 120.8(4) . . ?
C70 C69 H69 119.6 . . ?
C40 C39 C38 123.7(3) . . ?
C44 C39 C40 117.0(4) . . ?
C44 C39 C38 119.3(4) . . ?
F36 C33 C34 118.2(4) . . ?
F36 C33 C32 118.9(4) . . ?
C32 C33 C34 122.9(4) . . ?
C24 C29 H29 119.9 . . ?
C24 C29 C28 120.1(4) . . ?
C28 C29 H29 119.9 . . ?
C31 C32 H32 120.8 . . ?
C33 C32 C31 118.4(4) . . ?
C33 C32 H32 120.8 . . ?
C50 C45 C38 123.7(4) . . ?
C50 C45 C46 117.0(5) . . ?
C46 C45 C38 119.3(5) . . ?
C45 C50 H50 119.0 . . ?
C45 C50 C49 121.9(5) . . ?
C49 C50 H50 119.0 . . ?
C30 C35 C34 122.1(3) . . ?
C30 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
C39 C40 H40 119.0 . . ?
C41 C40 C39 122.0(4) . . ?
C41 C40 H40 119.0 . . ?
C17 C22 N16 119.4(4) . . ?
C17 C22 C21 120.0(3) . . ?
C21 C22 N16 120.4(4) . . ?
C5 C2 C15 105.7(3) . . ?
C7 C2 C15 134.4(5) . . ?
C7 C2 C5 119.9(5) . . ?
C82 C81 H81 120.6 . . ?
C80 C81 C82 118.9(4) . . ?
C80 C81 H81 120.6 . . ?
C13 C4 C14 134.1(4) . . ?
C13 C4 C5 120.1(4) . . ?
C5 C4 C14 105.7(4) . . ?
C65 C64 C63 118.1(4) . . ?
C65 C64 H64 121.0 . . ?
C63 C64 H64 121.0 . . ?
C18 C19 C38 121.4(4) . . ?
C20 C19 C18 118.6(4) . . ?
C20 C19 C38 120.1(4) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 C19 122.2(4) . . ?
C17 C18 H18 118.9 . . ?
C83 C88 H88 119.2 . . ?
C87 C88 C83 121.7(4) . . ?
C87 C88 H88 119.2 . . ?
C39 C38 C45 114.4(3) . . ?
C39 C38 C19 113.2(4) . . ?
C39 C38 H38 105.8 . . ?
C45 C38 H38 105.8 . . ?
C19 C38 C45 111.0(4) . . ?
C19 C38 H38 105.8 . . ?
C22 C17 C23 118.5(3) . . ?
C18 C17 C23 122.9(4) . . ?
C18 C17 C22 118.5(4) . . ?
C83 C84 H84 119.3 . . ?
C85 C84 C83 121.4(4) . . ?
C85 C84 H84 119.3 . . ?
C68 C73 H73 119.2 . . ?
C68 C73 C72 121.5(4) . . ?
C72 C73 H73 119.2 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 120.0(5) . . ?
C27 C28 H28 120.0 . . ?
F89 C86 C85 119.3(4) . . ?
C87 C86 F89 118.7(4) . . ?
C87 C86 C85 122.0(4) . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.7(4) . . ?
C21 C20 H20 119.7 . . ?
C77 C78 H78 119.6 . . ?
C77 C78 C79 120.7(5) . . ?
C79 C78 H78 119.6 . . ?
C40 C41 H41 121.3 . . ?
C42 C41 C40 117.3(4) . . ?
C42 C41 H41 121.3 . . ?
F37 C27 C26 118.9(5) . . ?
C28 C27 F37 119.3(5) . . ?
C28 C27 C26 121.8(5) . . ?
C88 C87 H87 120.6 . . ?
C86 C87 C88 118.8(4) . . ?
C86 C87 H87 120.6 . . ?
C22 C21 Cl53 121.2(3) . . ?
C20 C21 Cl53 118.8(3) . . ?
C20 C21 C22 120.0(4) . . ?
C41 C42 F52 117.3(4) . . ?
C43 C42 F52 118.4(4) . . ?
C43 C42 C41 124.3(5) . . ?
F90 C80 C81 120.0(5) . . ?
F90 C80 C79 117.2(5) . . ?
C81 C80 C79 122.8(5) . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 121.0(5) . . ?
C26 C25 H25 119.5 . . ?
C4 C13 H13 121.2 . . ?
C4 C13 C12 117.6(5) . . ?
C12 C13 H13 121.2 . . ?
C84 C85 C86 118.4(4) . . ?
C84 C85 H85 120.8 . . ?
C86 C85 H85 120.8 . . ?
C50 C49 H49 120.9 . . ?
C48 C49 C50 118.2(6) . . ?
C48 C49 H49 120.9 . . ?
C39 C44 H44 119.5 . . ?
C39 C44 C43 120.9(4) . . ?
C43 C44 H44 119.5 . . ?
C73 C72 H72 121.3 . . ?
C71 C72 C73 117.4(4) . . ?
C71 C72 H72 121.3 . . ?
C69 C70 H70 121.2 . . ?
C71 C70 C69 117.7(4) . . ?
C71 C70 H70 121.2 . . ?
C27 C26 C25 118.2(5) . . ?
C27 C26 H26 120.9 . . ?
C25 C26 H26 120.9 . . ?
C42 C43 C44 118.4(4) . . ?
C42 C43 H43 120.8 . . ?
C44 C43 H43 120.8 . . ?
C2 C5 C4 114.1(4) . . ?
C10 C5 C2 123.6(5) . . ?
C10 C5 C4 122.3(5) . . ?
C2 C7 H7 121.8 . . ?
C2 C7 C8 116.4(6) . . ?
C8 C7 H7 121.8 . . ?
C45 C46 H46 119.2 . . ?
C47 C46 C45 121.7(6) . . ?
C47 C46 H46 119.2 . . ?
C72 C71 F74 118.4(4) . . ?
C72 C71 C70 124.2(4) . . ?
C70 C71 F74 117.4(4) . . ?
C78 C79 H79 120.9 . . ?
C80 C79 C78 118.2(5) . . ?
C80 C79 H79 120.9 . . ?
F51 C48 C47 118.4(6) . . ?
C49 C48 F51 118.7(7) . . ?
C49 C48 C47 122.9(6) . . ?
C5 C10 C11 116.9(5) . . ?
C5 C10 C9 115.1(6) . . ?
C11 C10 C9 128.0(6) . . ?
C46 C47 H47 120.9 . . ?
C48 C47 C46 118.3(5) . . ?
C48 C47 H47 120.9 . . ?
C13 C12 H12 119.3 . . ?
C11 C12 C13 121.4(6) . . ?
C11 C12 H12 119.3 . . ?
C7 C8 H8 117.8 . . ?
C9 C8 C7 124.4(5) . . ?
C9 C8 H8 117.8 . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.6(6) . . ?
C12 C11 H11 119.2 . . ?
C10 C9 H9 119.7 . . ?
C8 C9 C10 120.6(6) . . ?
C8 C9 H9 119.7 . . ?

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
Ni3 N54 C56 C55 -75.2(4) . . . . ?
Ni3 N54 C56 C57 100.8(4) . . . . ?
Ni3 N54 C14 C15 -2.6(4) . . . . ?
Ni3 N54 C14 C4 177.1(4) . . . . ?
Ni3 N16 C15 C14 0.2(4) . . . . ?
Ni3 N16 C15 C2 178.8(4) . . . . ?
Ni3 N16 C22 C17 -70.5(5) . . . . ?
Ni3 N16 C22 C21 103.7(5) . . . . ?
F75 C65 C66 C67 -179.1(3) . . . . ?
F75 C65 C64 C63 178.7(4) . . . . ?
F36 C33 C32 C31 179.0(4) . . . . ?
F37 C27 C26 C25 178.2(4) . . . . ?
F89 C86 C87 C88 -176.9(5) . . . . ?
F89 C86 C85 C84 176.4(5) . . . . ?
F90 C80 C79 C78 -178.6(4) . . . . ?
F52 C42 C43 C44 -179.1(5) . . . . ?
N54 C56 C55 C61 -6.5(5) . . . . ?
N54 C56 C55 C60 176.1(3) . . . . ?
N54 C56 C57 Cl91 3.0(5) . . . . ?
N54 C56 C57 C58 -176.8(4) . . . . ?
N54 C14 C15 N16 1.7(6) . . . . ?
N54 C14 C15 C2 -177.3(3) . . . . ?
N54 C14 C4 C13 -5.2(9) . . . . ?
N54 C14 C4 C5 179.0(4) . . . . ?
N16 C15 C2 C5 178.0(5) . . . . ?
N16 C15 C2 C7 -0.6(9) . . . . ?
N16 C22 C17 C23 -9.7(6) . . . . ?
N16 C22 C17 C18 173.9(4) . . . . ?
N16 C22 C21 Cl53 4.7(7) . . . . ?
N16 C22 C21 C20 -172.9(4) . . . . ?
C62 C61 C68 C69 -110.1(4) . . . . ?
C62 C61 C68 C73 72.3(5) . . . . ?
C62 C67 C66 C65 0.2(6) . . . . ?
C62 C63 C64 C65 0.6(6) . . . . ?
C56 N54 C14 C15 173.6(3) . . . . ?
C56 N54 C14 C4 -6.6(7) . . . . ?
C56 C55 C61 C62 158.2(3) . . . . ?
C56 C55 C61 C68 -72.7(4) . . . . ?
C56 C55 C60 C59 0.4(6) . . . . ?
C14 N54 C56 C55 109.2(4) . . . . ?
C14 N54 C56 C57 -74.8(5) . . . . ?
C14 C15 C2 C5 -3.3(5) . . . . ?
C14 C15 C2 C7 178.1(5) . . . . ?
C14 C4 C13 C12 -175.4(5) . . . . ?
C14 C4 C5 C2 -0.9(5) . . . . ?
C14 C4 C5 C10 178.9(5) . . . . ?
F51 C48 C47 C46 -178.7(5) . . . . ?
C55 C56 C57 Cl91 179.1(3) . . . . ?
C55 C56 C57 C58 -0.8(6) . . . . ?
C55 C61 C68 C69 123.1(4) . . . . ?
C55 C61 C68 C73 -54.4(5) . . . . ?
C55 C60 C59 C58 0.1(6) . . . . ?
C55 C60 C59 C76 178.9(4) . . . . ?
C77 C76 C59 C60 34.6(5) . . . . ?
C77 C76 C59 C58 -146.6(4) . . . . ?
C77 C82 C81 C80 0.3(6) . . . . ?
C77 C78 C79 C80 1.4(8) . . . . ?
C61 C62 C67 C66 -179.4(3) . . . . ?
C61 C62 C63 C64 179.0(4) . . . . ?
C61 C55 C60 C59 -177.0(4) . . . . ?
C61 C68 C69 C70 -178.2(4) . . . . ?
C61 C68 C73 C72 178.2(4) . . . . ?
C24 C23 C30 C31 -107.8(4) . . . . ?
C24 C23 C30 C35 76.3(5) . . . . ?
C24 C23 C17 C22 161.4(4) . . . . ?
C24 C23 C17 C18 -22.3(6) . . . . ?
C24 C29 C28 C27 -1.3(7) . . . . ?
C24 C25 C26 C27 2.2(7) . . . . ?
C67 C62 C61 C55 116.1(4) . . . . ?
C67 C62 C61 C68 -10.0(5) . . . . ?
C67 C62 C63 C64 -0.3(6) . . . . ?
C60 C55 C61 C62 -24.5(5) . . . . ?
C60 C55 C61 C68 104.6(4) . . . . ?
C83 C76 C59 C60 -94.8(4) . . . . ?
C83 C76 C59 C58 83.9(4) . . . . ?
C83 C88 C87 C86 0.8(8) . . . . ?
C83 C84 C85 C86 0.1(8) . . . . ?
C76 C77 C82 C81 -179.8(4) . . . . ?
C76 C77 C78 C79 178.8(4) . . . . ?
C76 C83 C88 C87 177.0(4) . . . . ?
C76 C83 C84 C85 -177.4(5) . . . . ?
C23 C24 C29 C28 179.6(4) . . . . ?
C23 C24 C25 C26 179.9(4) . . . . ?
C23 C30 C31 C32 -176.4(4) . . . . ?
C23 C30 C35 C34 177.3(4) . . . . ?
C30 C23 C17 C22 -70.6(5) . . . . ?
C30 C23 C17 C18 105.7(5) . . . . ?
C30 C31 C32 C33 0.0(6) . . . . ?
C57 C56 C55 C61 177.4(3) . . . . ?
C57 C56 C55 C60 0.0(5) . . . . ?
C57 C58 C59 C60 -0.9(6) . . . . ?
C57 C58 C59 C76 -179.7(4) . . . . ?
C68 C69 C70 C71 0.7(8) . . . . ?
C68 C73 C72 C71 -0.7(8) . . . . ?
C63 C62 C61 C55 -63.2(4) . . . . ?
C63 C62 C61 C68 170.7(3) . . . . ?
C63 C62 C67 C66 -0.1(5) . . . . ?
C59 C58 C57 Cl91 -178.6(3) . . . . ?
C59 C58 C57 C56 1.3(6) . . . . ?
C66 C65 C64 C63 -0.6(6) . . . . ?
C82 C77 C76 C83 16.1(5) . . . . ?
C82 C77 C76 C59 -112.4(4) . . . . ?
C82 C77 C78 C79 -2.9(7) . . . . ?
C82 C81 C80 F90 177.7(4) . . . . ?
C82 C81 C80 C79 -1.9(7) . . . . ?
C15 N16 C22 C17 115.7(5) . . . . ?
C15 N16 C22 C21 -70.0(6) . . . . ?
C15 C14 C4 C13 174.6(5) . . . . ?
C15 C14 C4 C5 -1.2(4) . . . . ?
C15 C2 C5 C4 2.7(5) . . . . ?
C15 C2 C5 C10 -177.1(5) . . . . ?
C15 C2 C7 C8 178.4(5) . . . . ?
C31 C30 C35 C34 1.5(6) . . . . ?
C34 C33 C32 C31 -0.6(7) . . . . ?
C69 C68 C73 C72 0.6(7) . . . . ?
C69 C70 C71 F74 -178.6(5) . . . . ?
C69 C70 C71 C72 -0.8(10) . . . . ?
C39 C40 C41 C42 1.0(7) . . . . ?
C39 C44 C43 C42 1.3(8) . . . . ?
C33 C34 C35 C30 -2.0(6) . . . . ?
C29 C24 C23 C30 -9.3(5) . . . . ?
C29 C24 C23 C17 115.8(4) . . . . ?
C29 C24 C25 C26 -1.1(6) . . . . ?
C29 C28 C27 F37 -178.6(4) . . . . ?
C29 C28 C27 C26 2.4(7) . . . . ?
C45 C50 C49 C48 1.2(7) . . . . ?
C45 C46 C47 C48 0.6(8) . . . . ?
C50 C45 C38 C39 12.0(5) . . . . ?
C50 C45 C38 C19 -117.7(4) . . . . ?
C50 C45 C46 C47 -1.1(7) . . . . ?
C50 C49 C48 F51 177.8(4) . . . . ?
C50 C49 C48 C47 -1.7(8) . . . . ?
C35 C30 C31 C32 -0.4(6) . . . . ?
C35 C34 C33 F36 -178.1(4) . . . . ?
C35 C34 C33 C32 1.6(7) . . . . ?
C40 C39 C38 C45 -98.3(5) . . . . ?
C40 C39 C38 C19 30.3(6) . . . . ?
C40 C39 C44 C43 -1.6(7) . . . . ?
C40 C41 C42 F52 178.0(4) . . . . ?
C40 C41 C42 C43 -1.4(8) . . . . ?
C22 N16 C15 C14 174.9(3) . . . . ?
C22 N16 C15 C2 -6.5(7) . . . . ?
C2 C5 C10 C11 175.9(5) . . . . ?
C2 C5 C10 C9 -2.9(8) . . . . ?
C2 C7 C8 C9 -0.3(10) . . . . ?
C81 C80 C79 C78 1.0(8) . . . . ?
C4 C14 C15 N16 -178.1(3) . . . . ?
C4 C14 C15 C2 2.9(4) . . . . ?
C4 C13 C12 C11 -0.5(9) . . . . ?
C4 C5 C10 C11 -3.8(8) . . . . ?
C4 C5 C10 C9 177.3(5) . . . . ?
C64 C65 C66 C67 0.2(6) . . . . ?
C19 C18 C17 C23 -176.8(4) . . . . ?
C19 C18 C17 C22 -0.5(7) . . . . ?
C19 C20 C21 Cl53 -179.1(4) . . . . ?
C19 C20 C21 C22 -1.5(8) . . . . ?
C18 C19 C38 C39 -100.6(5) . . . . ?
C18 C19 C38 C45 29.7(6) . . . . ?
C18 C19 C20 C21 0.5(7) . . . . ?
C88 C83 C76 C77 75.4(5) . . . . ?
C88 C83 C76 C59 -156.6(4) . . . . ?
C88 C83 C84 C85 2.3(7) . . . . ?
C38 C39 C40 C41 179.9(4) . . . . ?
C38 C39 C44 C43 178.9(5) . . . . ?
C38 C45 C50 C49 178.8(4) . . . . ?
C38 C45 C46 C47 -179.7(4) . . . . ?
C38 C19 C18 C17 -177.9(4) . . . . ?
C38 C19 C20 C21 178.9(5) . . . . ?
C17 C23 C30 C31 125.4(4) . . . . ?
C17 C23 C30 C35 -50.5(5) . . . . ?
C17 C22 C21 Cl53 178.9(4) . . . . ?
C17 C22 C21 C20 1.4(7) . . . . ?
C84 C83 C76 C77 -104.9(4) . . . . ?
C84 C83 C76 C59 23.1(5) . . . . ?
C84 C83 C88 C87 -2.8(7) . . . . ?
C73 C68 C69 C70 -0.6(7) . . . . ?
C73 C72 C71 F74 178.5(6) . . . . ?
C73 C72 C71 C70 0.8(10) . . . . ?
C28 C27 C26 C25 -2.8(7) . . . . ?
C20 C19 C18 C17 0.5(7) . . . . ?
C20 C19 C38 C39 81.0(5) . . . . ?
C20 C19 C38 C45 -148.7(4) . . . . ?
C78 C77 C76 C83 -165.7(4) . . . . ?
C78 C77 C76 C59 65.8(5) . . . . ?
C78 C77 C82 C81 2.0(6) . . . . ?
C41 C42 C43 C44 0.2(8) . . . . ?
C87 C86 C85 C84 -2.3(8) . . . . ?
C21 C22 C17 C23 176.1(4) . . . . ?
C21 C22 C17 C18 -0.4(7) . . . . ?
C25 C24 C23 C30 169.6(4) . . . . ?
C25 C24 C23 C17 -65.3(5) . . . . ?
C25 C24 C29 C28 0.7(6) . . . . ?
C13 C4 C5 C2 -177.4(4) . . . . ?
C13 C4 C5 C10 2.4(7) . . . . ?
C13 C12 C11 C10 -1.1(11) . . . . ?
C85 C86 C87 C88 1.9(8) . . . . ?
C49 C48 C47 C46 0.9(8) . . . . ?
C44 C39 C40 C41 0.5(7) . . . . ?
C44 C39 C38 C45 81.1(5) . . . . ?
C44 C39 C38 C19 -150.3(4) . . . . ?
C5 C2 C7 C8 0.0(7) . . . . ?
C5 C4 C13 C12 -0.1(7) . . . . ?
C5 C10 C11 C12 3.2(10) . . . . ?
C5 C10 C9 C8 2.5(10) . . . . ?
C7 C2 C5 C4 -178.4(4) . . . . ?
C7 C2 C5 C10 1.8(7) . . . . ?
C7 C8 C9 C10 -1.0(11) . . . . ?
C46 C45 C50 C49 0.2(6) . . . . ?
C46 C45 C38 C39 -169.5(4) . . . . ?
C46 C45 C38 C19 60.9(5) . . . . ?
C11 C10 C9 C8 -176.2(7) . . . . ?
C9 C10 C11 C12 -178.1(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 551.0 147.3 '5 dichloromethane'
2 0.500 0.500 1.000 551.0 147.3 '5 dichloromethane'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.460
_oxdiff_exptl_absorpt_empirical_full_min 0.755
