# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_Ni1
_database_code_depnum_ccdc_archive 'CCDC 2126305'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-12-05 deposited with the CCDC.	2022-01-17 downloaded from the CCDC.
;
_audit_creation_date             2020-11-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H39 Br2 F3 N2 Ni O, C H2 Cl2'
_chemical_formula_sum            'C54 H41 Br2 Cl2 F3 N2 Ni O'
_chemical_formula_weight         1080.32
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N F Ni Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.07890(10)
_cell_length_b                   23.8952(2)
_cell_length_c                   17.7898(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.5080(10)
_cell_angle_gamma                90
_cell_volume                     4705.03(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19141
_cell_measurement_temperature    169.98(11)
_cell_measurement_theta_max      75.2210
_cell_measurement_theta_min      3.0840
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.069
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41416
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.557
_diffrn_reflns_theta_min         3.099
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.98(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -81.00 -56.00   0.50    0.08    --  -47.20 130.00 163.00   50
  2  ω    -95.00 -66.00   0.50    0.08    --  -47.20-139.00 -82.00   58
  3  ω    -99.00 -71.00   0.50    0.08    --  -47.20-130.00  91.00   56
  4  ω     54.00  79.00   0.50    0.08    --   47.20-139.00 -82.00   50
  5  ω     71.00  96.00   0.50    0.08    --   47.20 139.00 -22.00   50
  6  ω     30.00  96.00   0.50    0.08    --   47.20-130.00  91.00  132
  7  ω   -144.00-119.00   0.50    0.40    --  -99.00-130.00  91.00   50
  8  ω    -95.00 -70.00   0.50    0.40    --  -99.00 130.00 163.00   50
  9  ω   -122.00 -97.00   0.50    0.40    --  -99.00 139.00 -22.00   50
 10  ω   -156.00 -73.00   0.50    0.40    --  -99.00-139.00 -82.00  166
 11  ω     32.00 119.00   0.50    0.40    --  103.25-139.00 -82.00  174
 12  ω     90.00 116.00   0.50    0.40    --  103.25-130.00  91.00   52
 13  ω   -119.00 -75.00   0.50    0.08    --  -47.20-125.00-150.00   88
 14  ω    -23.00  28.00   0.50    0.08    --  -47.20  19.00   0.00  102
 15  ω   -119.00 -75.00   0.50    0.08    --  -47.20-125.00 150.00   88
 16  ω    -11.00  26.00   0.50    0.08    --  -47.20  19.00 -90.00   74
 17  ω     -5.00  29.00   0.50    0.08    --   47.20 -19.00-180.00   68
 18  ω   -108.00 -83.00   0.50    0.40    --  -99.00 -61.00   0.00   50
 19  ω   -145.00-119.00   0.50    0.40    --  -99.00 -61.00   0.00   52
 20  ω    -59.00 -30.00   0.50    0.40    --  -99.00  61.00  30.00   58
 21  ω   -131.00 -95.00   0.50    0.40    --  -99.00 -30.00 -90.00   72
 22  ω   -168.00-137.00   0.50    0.40    --  -99.00 -30.00 -90.00   62
 23  ω   -112.00 -28.00   0.50    0.40    --  -99.00 125.00 150.00  168
 24  ω    -64.00 -30.00   0.50    0.40    --  -99.00  61.00 -30.00   68
 25  ω     48.00 105.00   0.50    0.40    --  103.25 -94.00 -90.00  114
 26  ω     82.00 169.00   0.50    0.40    --  103.25 125.00-150.00  174
 27  ω     32.00 102.00   0.50    0.40    --  103.25-125.00 150.00  140
 28  ω     32.00  64.00   0.50    0.40    --  103.25 -61.00 120.00   64
 29  ω    130.00 169.00   0.50    0.40    --  103.25  45.00 -90.00   78
 30  ω     49.00  88.00   0.50    0.40    --  103.25 -94.00 -30.00   78
 31  ω     91.00 123.00   0.50    0.40    --  103.25  45.00 -90.00   64
;
_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      0.1103611000
_diffrn_orient_matrix_UB_12      0.0391269000
_diffrn_orient_matrix_UB_13      0.0076818000
_diffrn_orient_matrix_UB_21      0.0845413000
_diffrn_orient_matrix_UB_22      -0.0511770000
_diffrn_orient_matrix_UB_23      0.0028932000
_diffrn_orient_matrix_UB_31      0.0067460000
_diffrn_orient_matrix_UB_32      0.0017653000
_diffrn_orient_matrix_UB_33      -0.0863234000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8248
_reflns_number_total             9371
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.859
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         9371
_refine_ls_number_restraints     422
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0444
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0534P)²+8.2169P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1174
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F3-C45 = F3A-C45
 1.54 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.04
4. Others
 Sof(F3A)=1-FVAR(1)
 Sof(F3)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C19(H19), C32(H32)
5.b Secondary CH2 refined with riding coordinates:
 C54(H54A,H54B)
5.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C15(H15), C3(H3), C9(H9), C31(H31), C50(H50), C49(H49), C48(H48),
 C27(H27), C38(H38), C4(H4), C5(H5), C8(H8), C7(H7), C21(H21), C37(H37),
 C44(H44), C30(H30), C34(H34), C25(H25), C29(H29), C28(H28), C40(H40), C36(H36),
  C22(H22), C23(H23), C24(H24), C35(H35), C43(H43), C41(H41), C42(H42)
5.d Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C53(H53A,H53B,H53C)
;
_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 0.49825(3) 0.36349(2) 0.50389(2) 0.03718(10) Uani 1 1 d . U . . .
Br2 Br 0.81194(3) 0.34568(2) 0.39298(2) 0.04517(11) Uani 1 1 d . U . . .
Ni1 Ni 0.60791(4) 0.32719(2) 0.40490(2) 0.02405(12) Uani 1 1 d . U . . .
Cl2 Cl 0.6067(2) 0.49131(9) 0.35635(11) 0.1387(9) Uani 1 1 d . U . . .
Cl1 Cl 0.7612(2) 0.57115(6) 0.29178(11) 0.1253(7) Uani 1 1 d . U . . .
O1 O 0.3502(2) 0.51211(8) 0.13168(12) 0.0336(5) Uani 1 1 d . U . . .
F1 F 0.3556(3) 0.59784(8) 0.09537(13) 0.0630(6) Uani 1 1 d . U . . .
N2 N 0.57289(19) 0.24411(9) 0.39883(11) 0.0199(4) Uani 1 1 d . U . . .
N1 N 0.50090(19) 0.32878(9) 0.30737(11) 0.0187(4) Uani 1 1 d . U . . .
C1 C 0.5051(2) 0.23215(10) 0.34085(14) 0.0190(5) Uani 1 1 d . U . . .
C46 C 0.6094(2) 0.19923(10) 0.44942(14) 0.0200(5) Uani 1 1 d . U . . .
C18 C 0.3568(2) 0.40445(10) 0.27824(14) 0.0205(5) Uani 1 1 d . U . . .
C12 C 0.4658(2) 0.27916(10) 0.28885(13) 0.0190(5) Uani 1 1 d . U . . .
C19 C 0.2802(2) 0.38671(11) 0.34343(14) 0.0230(5) Uani 1 1 d . U . . .
H19 H 0.337090 0.373120 0.383059 0.028 Uiso 1 1 calc R . . . .
C13 C 0.4635(2) 0.37599(10) 0.26146(14) 0.0194(5) Uani 1 1 d . U . . .
C2 C 0.4511(2) 0.18059(11) 0.31109(14) 0.0217(5) Uani 1 1 d . U . . .
C11 C 0.3869(2) 0.19610(11) 0.24409(14) 0.0224(5) Uani 1 1 d . U . . .
C26 C 0.1990(2) 0.33748(11) 0.32225(15) 0.0252(5) Uani 1 1 d . U . . .
C17 C 0.3233(2) 0.45042(11) 0.23381(15) 0.0237(5) Uani 1 1 d . U . . .
H17 H 0.253186 0.470131 0.243252 0.028 Uiso 1 1 calc R . . . .
C10 C 0.3918(2) 0.25394(11) 0.22766(14) 0.0219(5) Uani 1 1 d . U . . .
C14 C 0.5376(2) 0.39391(11) 0.20422(14) 0.0222(5) Uani 1 1 d . U . . .
C15 C 0.4997(3) 0.43953(11) 0.16057(15) 0.0250(5) Uani 1 1 d . U . . .
H15 H 0.545543 0.451678 0.121160 0.030 Uiso 1 1 calc R . . . .
C16 C 0.3939(3) 0.46653(11) 0.17616(15) 0.0243(5) Uani 1 1 d . U . . .
C32 C 0.6580(3) 0.36498(11) 0.19103(16) 0.0261(6) Uani 1 1 d . U . . .
H32 H 0.692298 0.354957 0.240926 0.031 Uiso 1 1 calc R . . . .
C51 C 0.5322(3) 0.18401(11) 0.50621(15) 0.0245(5) Uani 1 1 d . U . . .
C3 C 0.4490(3) 0.12572(11) 0.33541(16) 0.0270(6) Uani 1 1 d . U . . .
H3 H 0.491059 0.114745 0.379353 0.032 Uiso 1 1 calc R . . . .
C9 C 0.3310(3) 0.27387(12) 0.16396(15) 0.0275(6) Uani 1 1 d . U . . .
H9 H 0.331976 0.311761 0.152071 0.033 Uiso 1 1 calc R . . . .
C20 C 0.2150(3) 0.43643(12) 0.37695(15) 0.0271(6) Uani 1 1 d . U . . .
C47 C 0.7189(3) 0.17209(12) 0.43829(15) 0.0262(6) Uani 1 1 d . U . . .
C33 C 0.7488(3) 0.40475(12) 0.15663(17) 0.0295(6) Uani 1 1 d . U . . .
C6 C 0.3215(3) 0.15754(11) 0.19905(16) 0.0268(6) Uani 1 1 d . U . . .
C31 C 0.2003(3) 0.29041(12) 0.36766(17) 0.0318(6) Uani 1 1 d . U . . .
H31 H 0.248048 0.290072 0.411988 0.038 Uiso 1 1 calc R . . . .
C50 C 0.5688(3) 0.13998(12) 0.55357(16) 0.0304(6) Uani 1 1 d . U . . .
H50 H 0.519701 0.128909 0.591947 0.036 Uiso 1 1 calc R . . . .
C49 C 0.6768(3) 0.11271(13) 0.54420(17) 0.0351(7) Uani 1 1 d . U . . .
H49 H 0.699957 0.083511 0.576252 0.042 Uiso 1 1 calc R . . . .
C00Z C 0.6430(3) 0.31054(12) 0.14793(17) 0.0322(6) Uani 1 1 d . U . . .
C48 C 0.7506(3) 0.12852(13) 0.48760(18) 0.0344(7) Uani 1 1 d . U . . .
H48 H 0.823160 0.109724 0.482095 0.041 Uiso 1 1 calc R . . . .
C27 C 0.1248(3) 0.33742(13) 0.25739(17) 0.0330(6) Uani 1 1 d . U . . .
H27 H 0.121784 0.368889 0.226597 0.040 Uiso 1 1 calc R . . . .
C38 C 0.7518(3) 0.41455(14) 0.07949(19) 0.0359(7) Uani 1 1 d . U . . .
H38 H 0.701457 0.394179 0.046439 0.043 Uiso 1 1 calc R . . . .
C4 C 0.3811(3) 0.08693(11) 0.29145(18) 0.0316(6) Uani 1 1 d . U . . .
H4 H 0.377612 0.049979 0.307639 0.038 Uiso 1 1 calc R . . . .
C5 C 0.3199(3) 0.10167(12) 0.22550(17) 0.0318(6) Uani 1 1 d . U . . .
H5 H 0.276878 0.074614 0.197943 0.038 Uiso 1 1 calc R . . . .
C8 C 0.2672(3) 0.23530(13) 0.11730(16) 0.0345(7) Uani 1 1 d . U . . .
H8 H 0.227129 0.248441 0.073788 0.041 Uiso 1 1 calc R . . . .
C52 C 0.4119(3) 0.21173(14) 0.51412(19) 0.0370(7) Uani 1 1 d . U . . .
H52A H 0.422889 0.251486 0.518166 0.055 Uiso 1 1 calc GR . . . .
H52B H 0.375437 0.197999 0.558495 0.055 Uiso 1 1 calc GR . . . .
H52C H 0.360312 0.203455 0.470772 0.055 Uiso 1 1 calc GR . . . .
C7 C 0.2617(3) 0.17915(13) 0.13332(16) 0.0329(6) Uani 1 1 d . U . . .
H7 H 0.218517 0.155224 0.100852 0.039 Uiso 1 1 calc R . . . .
C21 C 0.2826(3) 0.47587(13) 0.41843(17) 0.0370(7) Uani 1 1 d . U . . .
H21 H 0.365458 0.470713 0.426068 0.044 Uiso 1 1 calc R . . . .
C37 C 0.8293(3) 0.45445(15) 0.0515(2) 0.0447(8) Uani 1 1 d . U . . .
H37 H 0.829609 0.461114 -0.000020 0.054 Uiso 1 1 calc R . . . .
C53 C 0.7963(3) 0.18694(15) 0.3742(2) 0.0405(7) Uani 1 1 d . U . . .
H53A H 0.753575 0.178518 0.327407 0.061 Uiso 1 1 calc GR . . . .
H53B H 0.869789 0.165653 0.377890 0.061 Uiso 1 1 calc GR . . . .
H53C H 0.815001 0.226151 0.376107 0.061 Uiso 1 1 calc GR . . . .
C44 C 0.5696(3) 0.30566(15) 0.0830(2) 0.0436(8) Uani 1 1 d . U . . .
H44 H 0.527197 0.336599 0.064262 0.052 Uiso 1 1 calc R . . . .
C30 C 0.1313(3) 0.24366(14) 0.3479(2) 0.0424(8) Uani 1 1 d . U . . .
H30 H 0.133931 0.212162 0.378661 0.051 Uiso 1 1 calc R . . . .
C34 C 0.8270(3) 0.43437(15) 0.2045(2) 0.0449(8) Uani 1 1 d . U . . .
H34 H 0.827007 0.427916 0.256034 0.054 Uiso 1 1 calc R . . . .
C25 C 0.0908(3) 0.44503(15) 0.3680(2) 0.0416(8) Uani 1 1 d . U . . .
H25 H 0.043123 0.418979 0.341685 0.050 Uiso 1 1 calc R . . . .
C29 C 0.0592(3) 0.24392(15) 0.2830(2) 0.0468(9) Uani 1 1 d . U . . .
H29 H 0.013410 0.212553 0.269610 0.056 Uiso 1 1 calc R . . . .
F3 F 0.5320(6) 0.5543(2) 0.1091(9) 0.085(4) Uani 0.523(19) 1 d D U P A 1
C28 C 0.0549(3) 0.29095(16) 0.2378(2) 0.0440(8) Uani 1 1 d . U . . .
H28 H 0.005256 0.291503 0.194331 0.053 Uiso 1 1 calc R . . . .
C40 C 0.7057(4) 0.26347(15) 0.1745(2) 0.0520(10) Uani 1 1 d . U . . .
H40 H 0.754769 0.266023 0.218168 0.062 Uiso 1 1 calc R . . . .
C36 C 0.9059(4) 0.48429(15) 0.1002(2) 0.0516(10) Uani 1 1 d . U . . .
H36 H 0.957208 0.511299 0.081618 0.062 Uiso 1 1 calc R . . . .
C22 C 0.2285(4) 0.52262(15) 0.44848(19) 0.0491(9) Uani 1 1 d . U . . .
H22 H 0.274907 0.548499 0.475996 0.059 Uiso 1 1 calc R . . . .
C23 C 0.1055(4) 0.53078(16) 0.4376(2) 0.0575(11) Uani 1 1 d . U . . .
H23 H 0.068984 0.562388 0.456931 0.069 Uiso 1 1 calc R . . . .
C24 C 0.0379(4) 0.49196(17) 0.3980(3) 0.0587(11) Uani 1 1 d . U . . .
H24 H -0.045025 0.497201 0.391117 0.070 Uiso 1 1 calc R . . . .
C35 C 0.9060(4) 0.47386(17) 0.1762(2) 0.0589(11) Uani 1 1 d . U . . .
H35 H 0.958902 0.493187 0.208852 0.071 Uiso 1 1 calc R . . . .
C45 C 0.4149(4) 0.55670(16) 0.1260(3) 0.0623(12) Uani 1 1 d D U . . .
C43 C 0.5595(5) 0.2542(2) 0.0458(3) 0.0685(14) Uani 1 1 d . U . . .
H43 H 0.509549 0.250728 0.002639 0.082 Uiso 1 1 calc R . . . .
C41 C 0.6958(6) 0.21326(17) 0.1369(4) 0.0820(17) Uani 1 1 d . U . . .
H41 H 0.738672 0.182292 0.155112 0.098 Uiso 1 1 calc R . . . .
C42 C 0.6239(6) 0.20851(19) 0.0732(4) 0.0866(19) Uani 1 1 d . U . . .
H42 H 0.618107 0.174421 0.048022 0.104 Uiso 1 1 calc R . . . .
C54 C 0.6784(8) 0.5518(3) 0.3670(4) 0.121(3) Uani 1 1 d . U . . .
H54A H 0.732121 0.549518 0.411405 0.145 Uiso 1 1 calc R . . . .
H54B H 0.619395 0.580779 0.375785 0.145 Uiso 1 1 calc R . . . .
F2 F 0.4561(4) 0.57453(13) 0.1942(3) 0.139(2) Uani 1 1 d . U . . .
F3A F 0.4854(11) 0.5418(5) 0.0600(8) 0.105(5) Uani 0.477(19) 1 d D U P A 2


_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 Ni1 2.3489(6) . ?
Br2 Ni1 2.3220(6) . ?
Ni1 N2 2.025(2) . ?
Ni1 N1 2.058(2) . ?
Cl2 C54 1.655(7) . ?
Cl1 C54 1.719(7) . ?
O1 C16 1.419(3) . ?
O1 C45 1.291(4) . ?
F1 C45 1.290(4) . ?
N2 C1 1.281(3) . ?
N2 C46 1.446(3) . ?
N1 C12 1.286(3) . ?
N1 C13 1.443(3) . ?
C1 C12 1.507(3) . ?
C1 C2 1.459(3) . ?
C46 C51 1.400(4) . ?
C46 C47 1.398(4) . ?
C18 C19 1.527(3) . ?
C18 C13 1.407(4) . ?
C18 C17 1.394(4) . ?
C12 C10 1.464(3) . ?
C19 H19 0.9800 . ?
C19 C26 1.519(4) . ?
C19 C20 1.526(4) . ?
C13 C14 1.402(4) . ?
C2 C11 1.411(4) . ?
C2 C3 1.381(4) . ?
C11 C10 1.414(4) . ?
C11 C6 1.402(4) . ?
C26 C31 1.385(4) . ?
C26 C27 1.387(4) . ?
C17 H17 0.9300 . ?
C17 C16 1.372(4) . ?
C10 C9 1.377(4) . ?
C14 C15 1.393(4) . ?
C14 C32 1.530(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.377(4) . ?
C32 H32 0.9800 . ?
C32 C33 1.531(4) . ?
C32 C00Z 1.516(4) . ?
C51 C50 1.397(4) . ?
C51 C52 1.501(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.409(4) . ?
C9 H9 0.9300 . ?
C9 C8 1.409(4) . ?
C20 C21 1.395(4) . ?
C20 C25 1.393(4) . ?
C47 C48 1.396(4) . ?
C47 C53 1.499(4) . ?
C33 C38 1.394(4) . ?
C33 C34 1.383(5) . ?
C6 C5 1.416(4) . ?
C6 C7 1.416(4) . ?
C31 H31 0.9300 . ?
C31 C30 1.390(4) . ?
C50 H50 0.9300 . ?
C50 C49 1.379(5) . ?
C49 H49 0.9300 . ?
C49 C48 1.377(5) . ?
C00Z C44 1.388(5) . ?
C00Z C40 1.394(5) . ?
C48 H48 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.389(4) . ?
C38 H38 0.9300 . ?
C38 C37 1.390(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(4) . ?
C5 H5 0.9300 . ?
C8 H8 0.9300 . ?
C8 C7 1.374(4) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C7 H7 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.386(5) . ?
C37 H37 0.9300 . ?
C37 C36 1.385(6) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C44 H44 0.9300 . ?
C44 C43 1.400(5) . ?
C30 H30 0.9300 . ?
C30 C29 1.375(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.396(5) . ?
C25 H25 0.9300 . ?
C25 C24 1.383(5) . ?
C29 H29 0.9300 . ?
C29 C28 1.381(5) . ?
F3 C45 1.345(6) . ?
C28 H28 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.376(6) . ?
C36 H36 0.9300 . ?
C36 C35 1.374(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.382(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.368(6) . ?
C24 H24 0.9300 . ?
C35 H35 0.9300 . ?
C45 F2 1.346(6) . ?
C45 F3A 1.482(9) . ?
C43 H43 0.9300 . ?
C43 C42 1.381(8) . ?
C41 H41 0.9300 . ?
C41 C42 1.362(9) . ?
C42 H42 0.9300 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?

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 122.39(2) . . ?
N2 Ni1 Br1 107.33(6) . . ?
N2 Ni1 Br2 111.51(6) . . ?
N2 Ni1 N1 82.60(8) . . ?
N1 Ni1 Br1 109.11(6) . . ?
N1 Ni1 Br2 116.53(6) . . ?
C45 O1 C16 120.0(3) . . ?
C1 N2 Ni1 111.46(17) . . ?
C1 N2 C46 118.3(2) . . ?
C46 N2 Ni1 130.25(16) . . ?
C12 N1 Ni1 110.82(16) . . ?
C12 N1 C13 120.0(2) . . ?
C13 N1 Ni1 129.20(16) . . ?
N2 C1 C12 118.1(2) . . ?
N2 C1 C2 134.2(2) . . ?
C2 C1 C12 107.7(2) . . ?
C51 C46 N2 118.6(2) . . ?
C47 C46 N2 118.5(2) . . ?
C47 C46 C51 122.9(2) . . ?
C13 C18 C19 121.8(2) . . ?
C17 C18 C19 120.4(2) . . ?
C17 C18 C13 117.8(2) . . ?
N1 C12 C1 117.0(2) . . ?
N1 C12 C10 136.3(2) . . ?
C10 C12 C1 106.7(2) . . ?
C18 C19 H19 106.1 . . ?
C26 C19 C18 111.7(2) . . ?
C26 C19 H19 106.1 . . ?
C26 C19 C20 114.5(2) . . ?
C20 C19 C18 111.7(2) . . ?
C20 C19 H19 106.1 . . ?
C18 C13 N1 118.7(2) . . ?
C14 C13 N1 119.2(2) . . ?
C14 C13 C18 122.0(2) . . ?
C11 C2 C1 105.6(2) . . ?
C3 C2 C1 134.4(2) . . ?
C3 C2 C11 120.0(2) . . ?
C2 C11 C10 114.2(2) . . ?
C6 C11 C2 122.6(2) . . ?
C6 C11 C10 123.2(2) . . ?
C31 C26 C19 119.6(3) . . ?
C31 C26 C27 118.4(3) . . ?
C27 C26 C19 122.0(2) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 119.9(2) . . ?
C16 C17 H17 120.0 . . ?
C11 C10 C12 105.9(2) . . ?
C9 C10 C12 135.0(2) . . ?
C9 C10 C11 119.1(2) . . ?
C13 C14 C32 121.0(2) . . ?
C15 C14 C13 118.2(2) . . ?
C15 C14 C32 120.8(2) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.5(2) . . ?
C16 C15 H15 120.2 . . ?
C17 C16 O1 116.2(2) . . ?
C17 C16 C15 122.5(2) . . ?
C15 C16 O1 121.3(2) . . ?
C14 C32 H32 106.1 . . ?
C14 C32 C33 111.9(2) . . ?
C33 C32 H32 106.1 . . ?
C00Z C32 C14 112.9(2) . . ?
C00Z C32 H32 106.1 . . ?
C00Z C32 C33 113.0(2) . . ?
C46 C51 C52 121.8(2) . . ?
C50 C51 C46 117.4(3) . . ?
C50 C51 C52 120.8(3) . . ?
C2 C3 H3 121.1 . . ?
C2 C3 C4 117.8(2) . . ?
C4 C3 H3 121.1 . . ?
C10 C9 H9 120.9 . . ?
C10 C9 C8 118.2(3) . . ?
C8 C9 H9 120.9 . . ?
C21 C20 C19 118.7(3) . . ?
C25 C20 C19 123.5(3) . . ?
C25 C20 C21 117.7(3) . . ?
C46 C47 C53 121.8(3) . . ?
C48 C47 C46 116.9(3) . . ?
C48 C47 C53 121.2(3) . . ?
C38 C33 C32 122.8(3) . . ?
C34 C33 C32 118.5(3) . . ?
C34 C33 C38 118.6(3) . . ?
C11 C6 C5 116.3(2) . . ?
C11 C6 C7 116.3(3) . . ?
C7 C6 C5 127.3(3) . . ?
C26 C31 H31 119.5 . . ?
C26 C31 C30 120.9(3) . . ?
C30 C31 H31 119.5 . . ?
C51 C50 H50 119.5 . . ?
C49 C50 C51 120.9(3) . . ?
C49 C50 H50 119.5 . . ?
C50 C49 H49 119.8 . . ?
C48 C49 C50 120.3(3) . . ?
C48 C49 H49 119.8 . . ?
C44 C00Z C32 122.7(3) . . ?
C44 C00Z C40 118.7(3) . . ?
C40 C00Z C32 118.6(3) . . ?
C47 C48 H48 119.2 . . ?
C49 C48 C47 121.6(3) . . ?
C49 C48 H48 119.2 . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.8(3) . . ?
C28 C27 H27 119.6 . . ?
C33 C38 H38 119.7 . . ?
C37 C38 C33 120.7(3) . . ?
C37 C38 H38 119.7 . . ?
C3 C4 H4 118.8 . . ?
C5 C4 C3 122.4(3) . . ?
C5 C4 H4 118.8 . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.8(3) . . ?
C4 C5 H5 119.6 . . ?
C9 C8 H8 118.6 . . ?
C7 C8 C9 122.8(3) . . ?
C7 C8 H8 118.6 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.3(3) . . ?
C8 C7 H7 119.9 . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.1(3) . . ?
C22 C21 H21 119.4 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 C38 120.0(3) . . ?
C36 C37 H37 120.0 . . ?
C47 C53 H53A 109.5 . . ?
C47 C53 H53B 109.5 . . ?
C47 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C00Z C44 H44 120.0 . . ?
C00Z C44 C43 120.0(4) . . ?
C43 C44 H44 120.0 . . ?
C31 C30 H30 119.9 . . ?
C29 C30 C31 120.1(3) . . ?
C29 C30 H30 119.9 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.7(3) . . ?
C35 C34 H34 119.7 . . ?
C20 C25 H25 119.7 . . ?
C24 C25 C20 120.6(4) . . ?
C24 C25 H25 119.7 . . ?
C30 C29 H29 120.1 . . ?
C30 C29 C28 119.7(3) . . ?
C28 C29 H29 120.1 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0(3) . . ?
C29 C28 H28 120.0 . . ?
C00Z C40 H40 119.7 . . ?
C41 C40 C00Z 120.7(5) . . ?
C41 C40 H40 119.7 . . ?
C37 C36 H36 120.1 . . ?
C35 C36 C37 119.8(3) . . ?
C35 C36 H36 120.1 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(4) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.4(3) . . ?
C24 C23 H23 120.3 . . ?
C25 C24 H24 119.5 . . ?
C23 C24 C25 121.1(4) . . ?
C23 C24 H24 119.5 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.3(4) . . ?
C36 C35 H35 119.9 . . ?
O1 C45 F3 121.8(4) . . ?
O1 C45 F2 111.0(4) . . ?
O1 C45 F3A 100.2(6) . . ?
F1 C45 O1 112.8(4) . . ?
F1 C45 F3 114.5(5) . . ?
F1 C45 F2 106.6(4) . . ?
F1 C45 F3A 97.1(4) . . ?
F3 C45 F2 85.6(8) . . ?
F2 C45 F3A 128.3(8) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 C44 119.9(5) . . ?
C42 C43 H43 120.1 . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.6(5) . . ?
C42 C41 H41 119.7 . . ?
C43 C42 H42 119.9 . . ?
C41 C42 C43 120.1(4) . . ?
C41 C42 H42 119.9 . . ?
Cl2 C54 Cl1 114.6(4) . . ?
Cl2 C54 H54A 108.6 . . ?
Cl2 C54 H54B 108.6 . . ?
Cl1 C54 H54A 108.6 . . ?
Cl1 C54 H54B 108.6 . . ?
H54A C54 H54B 107.6 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.786
_oxdiff_exptl_absorpt_empirical_full_min 0.588
####################################################################### 
# 
# 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_Ni3
_database_code_depnum_ccdc_archive 'CCDC 2126306'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-12-05 deposited with the CCDC.	2022-01-17 downloaded from the CCDC.
;
_audit_creation_date             2020-11-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H47 Br2 F3 N2 Ni O, C H2 Cl2'
_chemical_formula_sum            'C58 H49 Br2 Cl2 F3 N2 Ni O'
_chemical_formula_weight         1136.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N F Ni Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.86740(10)
_cell_length_b                   18.7257(2)
_cell_length_c                   21.1533(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.6180(10)
_cell_angle_gamma                90
_cell_volume                     5096.61(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20306
_cell_measurement_temperature    170.00(12)
_cell_measurement_theta_max      74.9110
_cell_measurement_theta_min      3.1470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.785
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            47847
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.495
_diffrn_reflns_theta_min         3.152
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(12)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -107.00 -29.00   0.50    0.05    --  -47.20 152.00 168.00  156
  2  ω    -76.00 -50.00   0.50    0.05    --  -47.20 121.00   9.00   52
  3  ω    -88.00 -60.00   0.50    0.05    --  -47.20-152.00 126.00   56
  4  ω     48.00  73.00   0.50    0.05    --   47.20-152.00 126.00   50
  5  ω     31.00  56.00   0.50    0.05    --   47.20-121.00 -73.00   50
  6  ω     67.00  92.00   0.50    0.05    --   47.20 152.00 168.00   50
  7  ω   -108.00 -81.00   0.50    0.25    --  -99.00 121.00   9.00   54
  8  ω   -132.00-107.00   0.50    0.25    --  -99.00-152.00 126.00   50
  9  ω   -122.00 -97.00   0.50    0.25    --  -99.00-121.00 -73.00   50
 10  ω   -103.00 -78.00   0.50    0.25    --  -99.00 152.00 168.00   50
 11  ω     71.00 117.00   0.50    0.25    --  103.25-152.00 126.00   92
 12  ω     89.00 114.00   0.50    0.25    --  103.25 152.00 168.00   50
 13  ω     45.00  71.00   0.50    0.25    --  103.25-121.00 -73.00   52
 14  ω     87.00 162.00   0.50    0.25    --  103.25 121.00   9.00  150
 15  ω    -23.00  27.00   0.50    0.05    --  -47.20  19.00  90.00  100
 16  ω   -102.00 -74.00   0.50    0.05    --  -47.20-125.00 -60.00   56
 17  ω   -114.00 -75.00   0.50    0.05    --  -47.20-125.00 -30.00   78
 18  ω    -18.00  27.00   0.50    0.05    --  -47.20  19.00 120.00   90
 19  ω    -22.00  27.00   0.50    0.05    --  -47.20  19.00  30.00   98
 20  ω    -70.00 -44.00   0.50    0.05    --  -47.20 125.00-150.00   52
 21  ω    -68.00 -27.00   0.50    0.25    --  -99.00  61.00  90.00   82
 22  ω   -112.00 -86.00   0.50    0.25    --  -99.00 125.00 -90.00   52
 23  ω   -112.00 -71.00   0.50    0.25    --  -99.00 125.00 -60.00   82
 24  ω   -156.00 -85.00   0.50    0.25    --  -99.00 -94.00  60.00  142
 25  ω   -111.00 -51.00   0.50    0.25    --  -99.00 125.00-120.00  120
 26  ω    -62.00 -32.00   0.50    0.25    --  -99.00 125.00 -60.00   60
 27  ω    -65.00 -39.00   0.50    0.25    --  -99.00 125.00 -90.00   52
 28  ω     32.00  85.00   0.50    0.25    --  103.25-125.00 -30.00  106
 29  ω     82.00 111.00   0.50    0.25    --  103.25-125.00  30.00   58
 30  ω    138.00 167.00   0.50    0.25    --  103.25  30.00 120.00   58
 31  ω     31.00  75.00   0.50    0.25    --  103.25 -61.00 -30.00   88
 32  ω    128.00 168.00   0.50    0.25    --  103.25 125.00-150.00   80
 33  ω     80.00 120.00   0.50    0.25    --  103.25 125.00-150.00   80
 34  ω     43.00 107.00   0.50    0.25    --  103.25-125.00-180.00  128
 35  ω     82.00 168.00   0.50    0.25    --  103.25  77.00  90.00  172
;
_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      0.0645632000
_diffrn_orient_matrix_UB_12      0.0691068000
_diffrn_orient_matrix_UB_13      -0.0036713000
_diffrn_orient_matrix_UB_21      0.1004839000
_diffrn_orient_matrix_UB_22      -0.0436962000
_diffrn_orient_matrix_UB_23      0.0091797000
_diffrn_orient_matrix_UB_31      0.0080873000
_diffrn_orient_matrix_UB_32      -0.0091064000
_diffrn_orient_matrix_UB_33      -0.0721742000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8869
_reflns_number_total             10194
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         10194
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0405
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0595P)²+4.3565P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1103
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C32(H32), C19(H19), C55(H55), C52(H52)
2.b Secondary CH2 refined with riding coordinates:
 C58(H58A,H58B)
2.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C9(H9), C17(H17), C38(H38), C50(H50), C3(H3), C25(H25), C48(H48),
 C31(H31), C34(H34), C49(H49), C8(H8), C4(H4), C7(H7), C5(H5), C21(H21),
 C40(H40), C44(H44), C41(H41), C37(H37), C27(H27), C42(H42), C24(H24), C30(H30),
  C22(H22), C36(H36), C29(H29), C35(H35), C43(H43), C23(H23), C28(H28)
2.d Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C54(H54A,H54B,
 H54C)
;
_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
Br2 Br 0.35592(2) 0.77695(2) 0.48203(2) 0.02977(9) Uani 1 1 d . . . . .
Br1 Br 0.22811(3) 0.57804(2) 0.47216(2) 0.03665(9) Uani 1 1 d . . . . .
Ni1 Ni 0.25008(3) 0.68699(2) 0.52247(2) 0.02003(11) Uani 1 1 d . . . . .
Cl2 Cl 0.45582(10) 0.60166(7) 0.85966(5) 0.0741(3) Uani 1 1 d . . . . .
Cl1 Cl 0.62171(12) 0.52448(9) 0.92233(7) 0.0983(5) Uani 1 1 d . . . . .
F1 F 0.78512(14) 0.57018(10) 0.78135(11) 0.0512(5) Uani 1 1 d . . . . .
O1 O 0.63424(14) 0.57563(10) 0.73882(10) 0.0335(4) Uani 1 1 d . . . . .
N1 N 0.27805(14) 0.67982(10) 0.61708(9) 0.0161(4) Uani 1 1 d . . . . .
N2 N 0.11476(15) 0.73049(10) 0.55197(9) 0.0167(4) Uani 1 1 d . . . . .
F2 F 0.69776(19) 0.66575(12) 0.79351(11) 0.0680(7) Uani 1 1 d . . . . .
F3 F 0.76259(16) 0.64314(16) 0.70418(13) 0.0750(8) Uani 1 1 d . . . . .
C1 C 0.10781(17) 0.73074(12) 0.61226(11) 0.0169(4) Uani 1 1 d . . . . .
C12 C 0.20054(17) 0.70268(12) 0.64925(10) 0.0168(4) Uani 1 1 d . . . . .
C14 C 0.44892(18) 0.70402(13) 0.66402(11) 0.0191(5) Uani 1 1 d . . . . .
C46 C 0.03323(17) 0.75970(13) 0.51223(10) 0.0186(5) Uani 1 1 d . . . . .
C13 C 0.37115(17) 0.65504(13) 0.64872(10) 0.0167(4) Uani 1 1 d . . . . .
C18 C 0.38228(18) 0.58139(13) 0.66008(11) 0.0188(5) Uani 1 1 d . . . . .
C11 C 0.07737(18) 0.74340(13) 0.71826(11) 0.0201(5) Uani 1 1 d . . . . .
C10 C 0.17786(18) 0.71197(13) 0.71620(11) 0.0198(5) Uani 1 1 d . . . . .
C39 C 0.53935(19) 0.81651(13) 0.62527(11) 0.0216(5) Uani 1 1 d . . . . .
C32 C 0.43764(18) 0.78324(13) 0.64750(11) 0.0198(5) Uani 1 1 d . . . . .
H32 H 0.390458 0.784940 0.610856 0.024 Uiso 1 1 calc R . . . .
C19 C 0.29584(17) 0.52975(13) 0.64022(11) 0.0191(5) Uani 1 1 d . . . . .
H19 H 0.267232 0.548493 0.600426 0.023 Uiso 1 1 calc R . . . .
C15 C 0.53878(19) 0.67867(14) 0.69464(12) 0.0225(5) Uani 1 1 d . . . . .
H15 H 0.591639 0.710076 0.706233 0.027 Uiso 1 1 calc R . . . .
C51 C -0.04479(18) 0.71364(14) 0.48950(11) 0.0207(5) Uani 1 1 d . . . . .
C9 C 0.23123(19) 0.69984(14) 0.77178(11) 0.0231(5) Uani 1 1 d . . . . .
H9 H 0.296770 0.678899 0.771670 0.028 Uiso 1 1 calc R . . . .
C17 C 0.47254(18) 0.55811(13) 0.69003(11) 0.0210(5) Uani 1 1 d . . . . .
H17 H 0.482166 0.509791 0.698388 0.025 Uiso 1 1 calc R . . . .
C20 C 0.20665(19) 0.53084(13) 0.68704(12) 0.0221(5) Uani 1 1 d . . . . .
C2 C 0.03129(18) 0.75532(13) 0.65807(11) 0.0193(5) Uani 1 1 d . . . . .
C33 C 0.38336(18) 0.82459(13) 0.69931(12) 0.0214(5) Uani 1 1 d . . . . .
C47 C 0.03803(19) 0.83224(14) 0.49578(11) 0.0216(5) Uani 1 1 d . . . . .
C26 C 0.33634(18) 0.45514(13) 0.62518(12) 0.0223(5) Uani 1 1 d . . . . .
C6 C 0.0294(2) 0.76311(15) 0.77488(12) 0.0258(5) Uani 1 1 d . . . . .
C16 C 0.54803(18) 0.60692(14) 0.70737(12) 0.0232(5) Uani 1 1 d . . . . .
C38 C 0.2948(2) 0.86404(14) 0.68407(12) 0.0262(5) Uani 1 1 d . . . . .
H38 H 0.271825 0.866040 0.642279 0.031 Uiso 1 1 calc R . . . .
C50 C -0.12035(19) 0.74321(16) 0.44937(11) 0.0261(5) Uani 1 1 d . . . . .
H50 H -0.173423 0.714335 0.433616 0.031 Uiso 1 1 calc R . . . .
C3 C -0.0655(2) 0.78617(15) 0.65374(12) 0.0255(5) Uani 1 1 d . . . . .
H3 H -0.097351 0.793763 0.614653 0.031 Uiso 1 1 calc R . . . .
C25 C 0.1057(2) 0.54174(15) 0.66569(13) 0.0275(5) Uani 1 1 d . . . . .
H25 H 0.092954 0.548125 0.622693 0.033 Uiso 1 1 calc R . . . .
C48 C -0.0398(2) 0.85826(15) 0.45574(12) 0.0287(6) Uani 1 1 d . . . . .
H48 H -0.039180 0.906209 0.444293 0.034 Uiso 1 1 calc R . . . .
C31 C 0.3123(2) 0.39512(14) 0.66040(14) 0.0293(6) Uani 1 1 d . . . . .
H31 H 0.271564 0.399469 0.696246 0.035 Uiso 1 1 calc R . . . .
C55 C 0.1222(2) 0.88165(14) 0.52140(12) 0.0258(5) Uani 1 1 d . . . . .
H55 H 0.177541 0.851852 0.539531 0.031 Uiso 1 1 calc R . . . .
C34 C 0.4177(2) 0.82426(16) 0.76183(12) 0.0296(6) Uani 1 1 d . . . . .
H34 H 0.477175 0.798769 0.772965 0.036 Uiso 1 1 calc R . . . .
C49 C -0.1177(2) 0.81456(17) 0.43265(12) 0.0312(6) Uani 1 1 d . . . . .
H49 H -0.168532 0.833136 0.405764 0.037 Uiso 1 1 calc R . . . .
C52 C -0.0509(2) 0.63550(15) 0.50833(12) 0.0283(6) Uani 1 1 d . . . . .
H52 H 0.014563 0.622980 0.529654 0.034 Uiso 1 1 calc R . . . .
C8 C 0.1840(2) 0.72000(16) 0.82925(12) 0.0297(6) Uani 1 1 d . . . . .
H8 H 0.219945 0.712413 0.867022 0.036 Uiso 1 1 calc R . . . .
C4 C -0.1151(2) 0.80598(17) 0.71026(14) 0.0334(6) Uani 1 1 d . . . . .
H4 H -0.180500 0.827005 0.707849 0.040 Uiso 1 1 calc R . . . .
C7 C 0.0872(2) 0.75026(16) 0.83116(12) 0.0306(6) Uani 1 1 d . . . . .
H7 H 0.059009 0.762583 0.869951 0.037 Uiso 1 1 calc R . . . .
C5 C -0.0700(2) 0.79527(17) 0.76895(13) 0.0322(6) Uani 1 1 d . . . . .
H5 H -0.105200 0.809302 0.805056 0.039 Uiso 1 1 calc R . . . .
C21 C 0.2239(2) 0.52151(16) 0.75138(12) 0.0300(6) Uani 1 1 d . . . . .
H21 H 0.291168 0.514665 0.766644 0.036 Uiso 1 1 calc R . . . .
C45 C 0.7180(2) 0.61310(16) 0.75290(15) 0.0358(6) Uani 1 1 d . . . . .
C40 C 0.5987(2) 0.78039(15) 0.58088(14) 0.0310(6) Uani 1 1 d . . . . .
H40 H 0.579383 0.734524 0.568668 0.037 Uiso 1 1 calc R . . . .
C44 C 0.5697(2) 0.88487(16) 0.64228(14) 0.0334(6) Uani 1 1 d . . . . .
H44 H 0.531418 0.910124 0.671856 0.040 Uiso 1 1 calc R . . . .
C41 C 0.6856(2) 0.81115(17) 0.55459(15) 0.0376(7) Uani 1 1 d . . . . .
H41 H 0.724081 0.785958 0.525046 0.045 Uiso 1 1 calc R . . . .
C37 C 0.2404(2) 0.90044(16) 0.73035(14) 0.0345(6) Uani 1 1 d . . . . .
H37 H 0.180569 0.925787 0.719641 0.041 Uiso 1 1 calc R . . . .
C27 C 0.3977(2) 0.44655(17) 0.57153(14) 0.0354(6) Uani 1 1 d . . . . .
H27 H 0.414095 0.486234 0.547168 0.043 Uiso 1 1 calc R . . . .
C53 C -0.0635(3) 0.58649(17) 0.45117(15) 0.0401(7) Uani 1 1 d . . . . .
H53A H -0.128712 0.596229 0.430399 0.060 Uiso 1 1 calc GR . . . .
H53B H -0.062067 0.537608 0.464837 0.060 Uiso 1 1 calc GR . . . .
H53C H -0.007772 0.594774 0.422290 0.060 Uiso 1 1 calc GR . . . .
C56 C 0.1701(2) 0.92779(16) 0.46960(14) 0.0349(6) Uani 1 1 d . . . . .
H56A H 0.194155 0.897684 0.436077 0.052 Uiso 1 1 calc GR . . . .
H56B H 0.227435 0.954371 0.486935 0.052 Uiso 1 1 calc GR . . . .
H56C H 0.118614 0.960246 0.453298 0.052 Uiso 1 1 calc GR . . . .
C42 C 0.7157(2) 0.87946(18) 0.57210(15) 0.0383(7) Uani 1 1 d . . . . .
H42 H 0.774517 0.900310 0.554842 0.046 Uiso 1 1 calc R . . . .
C24 C 0.0231(2) 0.54327(19) 0.70746(15) 0.0399(7) Uani 1 1 d . . . . .
H24 H -0.044241 0.550580 0.692442 0.048 Uiso 1 1 calc R . . . .
C57 C 0.0801(2) 0.92921(16) 0.57446(14) 0.0345(6) Uani 1 1 d . . . . .
H57A H 0.023035 0.957183 0.558474 0.052 Uiso 1 1 calc GR . . . .
H57B H 0.134179 0.960387 0.589435 0.052 Uiso 1 1 calc GR . . . .
H57C H 0.056619 0.899776 0.608619 0.052 Uiso 1 1 calc GR . . . .
C30 C 0.3492(2) 0.32795(16) 0.64219(17) 0.0419(8) Uani 1 1 d . . . . .
H30 H 0.332100 0.287944 0.665974 0.050 Uiso 1 1 calc R . . . .
C22 C 0.1409(2) 0.5223(2) 0.79339(14) 0.0412(7) Uani 1 1 d . . . . .
H22 H 0.152973 0.514984 0.836329 0.049 Uiso 1 1 calc R . . . .
C36 C 0.2753(2) 0.89890(17) 0.79249(14) 0.0377(7) Uani 1 1 d . . . . .
H36 H 0.238958 0.922938 0.823735 0.045 Uiso 1 1 calc R . . . .
C29 C 0.4097(3) 0.32028(17) 0.59019(18) 0.0452(8) Uani 1 1 d . . . . .
H29 H 0.434366 0.275450 0.578847 0.054 Uiso 1 1 calc R . . . .
C35 C 0.3642(3) 0.86153(18) 0.80764(13) 0.0383(7) Uani 1 1 d . . . . .
H35 H 0.388680 0.861320 0.849170 0.046 Uiso 1 1 calc R . . . .
C43 C 0.6567(3) 0.91608(18) 0.61566(16) 0.0433(8) Uani 1 1 d . . . . .
H43 H 0.675549 0.962228 0.627279 0.052 Uiso 1 1 calc R . . . .
C23 C 0.0415(2) 0.5339(2) 0.77134(15) 0.0443(8) Uani 1 1 d . . . . .
H23 H -0.013510 0.535431 0.799484 0.053 Uiso 1 1 calc R . . . .
C28 C 0.4343(3) 0.38005(19) 0.55410(17) 0.0461(8) Uani 1 1 d . . . . .
H28 H 0.475176 0.375241 0.518385 0.055 Uiso 1 1 calc R . . . .
C54 C -0.1386(3) 0.6233(2) 0.55504(16) 0.0507(9) Uani 1 1 d . . . . .
H54A H -0.128474 0.653520 0.591228 0.076 Uiso 1 1 calc GR . . . .
H54B H -0.138506 0.574218 0.568210 0.076 Uiso 1 1 calc GR . . . .
H54C H -0.203961 0.634394 0.535078 0.076 Uiso 1 1 calc GR . . . .
C58 C 0.5151(5) 0.5796(3) 0.9319(2) 0.0867(17) Uani 1 1 d . . . . .
H58A H 0.536990 0.622998 0.953159 0.104 Uiso 1 1 calc R . . . .
H58B H 0.464918 0.555779 0.958499 0.104 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
Br2 Ni1 2.3345(5) . ?
Br1 Ni1 2.3168(5) . ?
Ni1 N1 2.0340(19) . ?
Ni1 N2 2.0268(19) . ?
Cl2 C58 1.750(5) . ?
Cl1 C58 1.729(5) . ?
F1 C45 1.320(3) . ?
O1 C16 1.414(3) . ?
O1 C45 1.317(3) . ?
N1 C12 1.287(3) . ?
N1 C13 1.443(3) . ?
N2 C1 1.280(3) . ?
N2 C46 1.445(3) . ?
F2 C45 1.335(4) . ?
F3 C45 1.312(4) . ?
C1 C12 1.514(3) . ?
C1 C2 1.463(3) . ?
C12 C10 1.460(3) . ?
C14 C13 1.393(3) . ?
C14 C32 1.531(3) . ?
C14 C15 1.402(3) . ?
C46 C51 1.405(3) . ?
C46 C47 1.404(3) . ?
C13 C18 1.407(3) . ?
C18 C19 1.529(3) . ?
C18 C17 1.387(3) . ?
C11 C10 1.422(3) . ?
C11 C2 1.416(3) . ?
C11 C6 1.403(3) . ?
C10 C9 1.374(3) . ?
C39 C32 1.528(3) . ?
C39 C40 1.392(4) . ?
C39 C44 1.385(4) . ?
C32 H32 0.9800 . ?
C32 C33 1.518(3) . ?
C19 H19 0.9800 . ?
C19 C20 1.524(3) . ?
C19 C26 1.526(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.375(4) . ?
C51 C50 1.398(3) . ?
C51 C52 1.519(4) . ?
C9 H9 0.9300 . ?
C9 C8 1.416(4) . ?
C17 H17 0.9300 . ?
C17 C16 1.380(4) . ?
C20 C25 1.386(4) . ?
C20 C21 1.388(4) . ?
C2 C3 1.375(3) . ?
C33 C38 1.393(4) . ?
C33 C34 1.390(4) . ?
C47 C48 1.392(3) . ?
C47 C55 1.520(4) . ?
C26 C31 1.385(4) . ?
C26 C27 1.398(4) . ?
C6 C7 1.417(4) . ?
C6 C5 1.418(4) . ?
C38 H38 0.9300 . ?
C38 C37 1.389(4) . ?
C50 H50 0.9300 . ?
C50 C49 1.383(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.411(4) . ?
C25 H25 0.9300 . ?
C25 C24 1.389(4) . ?
C48 H48 0.9300 . ?
C48 C49 1.379(4) . ?
C31 H31 0.9300 . ?
C31 C30 1.400(4) . ?
C55 H55 0.9800 . ?
C55 C56 1.530(4) . ?
C55 C57 1.536(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.383(4) . ?
C49 H49 0.9300 . ?
C52 H52 0.9800 . ?
C52 C53 1.525(4) . ?
C52 C54 1.525(4) . ?
C8 H8 0.9300 . ?
C8 C7 1.369(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.380(4) . ?
C7 H7 0.9300 . ?
C5 H5 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.396(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.380(4) . ?
C44 H44 0.9300 . ?
C44 C43 1.387(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.386(5) . ?
C37 H37 0.9300 . ?
C37 C36 1.385(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.383(4) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C42 H42 0.9300 . ?
C42 C43 1.382(5) . ?
C24 H24 0.9300 . ?
C24 C23 1.380(5) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C30 H30 0.9300 . ?
C30 C29 1.362(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.375(5) . ?
C36 H36 0.9300 . ?
C36 C35 1.376(5) . ?
C29 H29 0.9300 . ?
C29 C28 1.393(5) . ?
C35 H35 0.9300 . ?
C43 H43 0.9300 . ?
C23 H23 0.9300 . ?
C28 H28 0.9300 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?

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 Ni1 Br2 122.405(19) . . ?
N1 Ni1 Br2 108.08(6) . . ?
N1 Ni1 Br1 114.41(6) . . ?
N2 Ni1 Br2 109.22(6) . . ?
N2 Ni1 Br1 113.23(6) . . ?
N2 Ni1 N1 82.36(8) . . ?
C45 O1 C16 121.4(2) . . ?
C12 N1 Ni1 111.62(15) . . ?
C12 N1 C13 120.41(19) . . ?
C13 N1 Ni1 127.95(14) . . ?
C1 N2 Ni1 112.20(15) . . ?
C1 N2 C46 121.36(19) . . ?
C46 N2 Ni1 126.43(14) . . ?
N2 C1 C12 116.8(2) . . ?
N2 C1 C2 135.7(2) . . ?
C2 C1 C12 107.42(19) . . ?
N1 C12 C1 116.96(19) . . ?
N1 C12 C10 135.8(2) . . ?
C10 C12 C1 107.18(19) . . ?
C13 C14 C32 121.3(2) . . ?
C13 C14 C15 118.1(2) . . ?
C15 C14 C32 120.6(2) . . ?
C51 C46 N2 118.6(2) . . ?
C47 C46 N2 118.5(2) . . ?
C47 C46 C51 122.9(2) . . ?
C14 C13 N1 119.1(2) . . ?
C14 C13 C18 122.3(2) . . ?
C18 C13 N1 118.5(2) . . ?
C13 C18 C19 120.0(2) . . ?
C17 C18 C13 118.0(2) . . ?
C17 C18 C19 122.0(2) . . ?
C2 C11 C10 114.2(2) . . ?
C6 C11 C10 122.9(2) . . ?
C6 C11 C2 122.8(2) . . ?
C11 C10 C12 105.7(2) . . ?
C9 C10 C12 135.0(2) . . ?
C9 C10 C11 119.2(2) . . ?
C40 C39 C32 119.2(2) . . ?
C44 C39 C32 122.5(2) . . ?
C44 C39 C40 118.0(2) . . ?
C14 C32 H32 105.6 . . ?
C39 C32 C14 112.7(2) . . ?
C39 C32 H32 105.6 . . ?
C33 C32 C14 111.9(2) . . ?
C33 C32 C39 114.6(2) . . ?
C33 C32 H32 105.6 . . ?
C18 C19 H19 106.0 . . ?
C20 C19 C18 111.31(19) . . ?
C20 C19 H19 106.0 . . ?
C20 C19 C26 114.1(2) . . ?
C26 C19 C18 112.78(19) . . ?
C26 C19 H19 106.0 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.4(2) . . ?
C16 C15 H15 120.3 . . ?
C46 C51 C52 122.7(2) . . ?
C50 C51 C46 117.0(2) . . ?
C50 C51 C52 120.2(2) . . ?
C10 C9 H9 120.8 . . ?
C10 C9 C8 118.4(2) . . ?
C8 C9 H9 120.8 . . ?
C18 C17 H17 120.1 . . ?
C16 C17 C18 119.8(2) . . ?
C16 C17 H17 120.1 . . ?
C25 C20 C19 120.0(2) . . ?
C25 C20 C21 118.5(2) . . ?
C21 C20 C19 121.5(2) . . ?
C11 C2 C1 105.5(2) . . ?
C3 C2 C1 134.7(2) . . ?
C3 C2 C11 119.7(2) . . ?
C38 C33 C32 119.0(2) . . ?
C34 C33 C32 122.7(2) . . ?
C34 C33 C38 118.3(2) . . ?
C46 C47 C55 122.3(2) . . ?
C48 C47 C46 117.1(2) . . ?
C48 C47 C55 120.6(2) . . ?
C31 C26 C19 123.5(2) . . ?
C31 C26 C27 118.3(3) . . ?
C27 C26 C19 118.1(2) . . ?
C11 C6 C7 116.1(2) . . ?
C11 C6 C5 116.2(2) . . ?
C7 C6 C5 127.7(2) . . ?
C15 C16 O1 124.2(2) . . ?
C15 C16 C17 122.4(2) . . ?
C17 C16 O1 113.4(2) . . ?
C33 C38 H38 119.5 . . ?
C37 C38 C33 121.0(2) . . ?
C37 C38 H38 119.5 . . ?
C51 C50 H50 119.4 . . ?
C49 C50 C51 121.3(2) . . ?
C49 C50 H50 119.4 . . ?
C2 C3 H3 120.9 . . ?
C2 C3 C4 118.2(2) . . ?
C4 C3 H3 120.9 . . ?
C20 C25 H25 119.5 . . ?
C20 C25 C24 121.1(3) . . ?
C24 C25 H25 119.5 . . ?
C47 C48 H48 119.2 . . ?
C49 C48 C47 121.5(3) . . ?
C49 C48 H48 119.2 . . ?
C26 C31 H31 119.9 . . ?
C26 C31 C30 120.2(3) . . ?
C30 C31 H31 119.9 . . ?
C47 C55 H55 107.8 . . ?
C47 C55 C56 112.3(2) . . ?
C47 C55 C57 111.0(2) . . ?
C56 C55 H55 107.8 . . ?
C56 C55 C57 110.1(2) . . ?
C57 C55 H55 107.8 . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.6(3) . . ?
C35 C34 H34 119.7 . . ?
C50 C49 H49 119.9 . . ?
C48 C49 C50 120.2(2) . . ?
C48 C49 H49 119.9 . . ?
C51 C52 H52 107.7 . . ?
C51 C52 C53 112.2(2) . . ?
C51 C52 C54 110.8(2) . . ?
C53 C52 H52 107.7 . . ?
C54 C52 H52 107.7 . . ?
C54 C52 C53 110.5(2) . . ?
C9 C8 H8 118.8 . . ?
C7 C8 C9 122.3(2) . . ?
C7 C8 H8 118.8 . . ?
C3 C4 H4 118.8 . . ?
C5 C4 C3 122.3(2) . . ?
C5 C4 H4 118.8 . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 121.0(2) . . ?
C8 C7 H7 119.5 . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.8(2) . . ?
C4 C5 H5 119.6 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.5(3) . . ?
C22 C21 H21 119.7 . . ?
F1 C45 F2 106.7(3) . . ?
O1 C45 F1 108.0(2) . . ?
O1 C45 F2 112.0(3) . . ?
F3 C45 F1 109.2(2) . . ?
F3 C45 O1 114.5(3) . . ?
F3 C45 F2 106.2(3) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 C39 121.5(3) . . ?
C41 C40 H40 119.3 . . ?
C39 C44 H44 119.6 . . ?
C39 C44 C43 120.7(3) . . ?
C43 C44 H44 119.6 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.2(3) . . ?
C42 C41 H41 119.9 . . ?
C38 C37 H37 120.1 . . ?
C36 C37 C38 119.8(3) . . ?
C36 C37 H37 120.1 . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.1(3) . . ?
C28 C27 H27 119.4 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C41 C42 H42 120.6 . . ?
C43 C42 C41 118.8(3) . . ?
C43 C42 H42 120.6 . . ?
C25 C24 H24 120.1 . . ?
C23 C24 C25 119.7(3) . . ?
C23 C24 H24 120.1 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C31 C30 H30 119.5 . . ?
C29 C30 C31 121.0(3) . . ?
C29 C30 H30 119.5 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.1(3) . . ?
C23 C22 H22 120.0 . . ?
C37 C36 H36 120.3 . . ?
C35 C36 C37 119.5(3) . . ?
C35 C36 H36 120.3 . . ?
C30 C29 H29 120.2 . . ?
C30 C29 C28 119.5(3) . . ?
C28 C29 H29 120.2 . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.8(3) . . ?
C36 C35 H35 119.6 . . ?
C44 C43 H43 119.6 . . ?
C42 C43 C44 120.8(3) . . ?
C42 C43 H43 119.6 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 C24 120.1(3) . . ?
C22 C23 H23 120.0 . . ?
C27 C28 C29 119.8(3) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Cl2 C58 H58A 109.2 . . ?
Cl2 C58 H58B 109.2 . . ?
Cl1 C58 Cl2 112.2(3) . . ?
Cl1 C58 H58A 109.2 . . ?
Cl1 C58 H58B 109.2 . . ?
H58A C58 H58B 107.9 . . ?

_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 1.470
_oxdiff_exptl_absorpt_empirical_full_min 0.552
####################################################################### 
# 
# 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_Ni9
_database_code_depnum_ccdc_archive 'CCDC 2126308'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-12-05 deposited with the CCDC.	2022-01-17 downloaded from the CCDC.
;
_audit_creation_date             2021-11-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C108 H82 Cl3.978 F6 N4 Ni2 O2'
_chemical_formula_sum            'C108 H82 Cl3.98 F6 N4 Ni2 O2'
_chemical_formula_weight         1840.19
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'C H N O F Ni Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   30.6037(3)
_cell_length_b                   13.22780(10)
_cell_length_c                   25.3627(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10267.32(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21782
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      74.6280
_cell_measurement_theta_min      2.8720
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.885
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3806
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            42876
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.982
_diffrn_reflns_theta_min         2.888
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00 -37.00   0.50    0.20    --  -47.20 -23.00 163.00   84
  2  ω   -162.00 -85.00   0.50    0.80    --  -99.00-107.00 -22.00  154
  3  ω   -167.00 -87.00   0.50    0.80    --  -99.00 -23.00 163.00  160
  4  ω    110.00 169.00   0.50    0.80    --  103.25 112.00 165.00  118
  5  ω    -40.00  24.00   0.50    0.20    --  -47.20  38.00  30.00  128
  6  ω     -7.00  20.00   0.50    0.20    --   47.20 -19.00  60.00   54
  7  ω    -26.00  20.00   0.50    0.20    --   47.20 -19.00 -60.00   92
  8  ω    -59.00 -33.00   0.50    0.80    --  -99.00  61.00-180.00   52
  9  ω    -61.00 -35.00   0.50    0.80    --  -99.00  61.00-120.00   52
 10  ω    -65.00 -39.00   0.50    0.80    --  -99.00  61.00 -60.00   52
 11  ω   -101.00 -75.00   0.50    0.80    --  -99.00  77.00 120.00   52
 12  ω     32.00 100.00   0.50    0.80    --  103.25-125.00 120.00  136
 13  ω     38.00  64.00   0.50    0.80    --  103.25 -61.00  30.00   52
 14  ω     33.00  66.00   0.50    0.80    --  103.25 -61.00 120.00   66
;
_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      -0.0438692000
_diffrn_orient_matrix_UB_12      -0.0149002000
_diffrn_orient_matrix_UB_13      0.0287657000
_diffrn_orient_matrix_UB_21      -0.0215326000
_diffrn_orient_matrix_UB_22      -0.0321801000
_diffrn_orient_matrix_UB_23      -0.0522917000
_diffrn_orient_matrix_UB_31      0.0121354000
_diffrn_orient_matrix_UB_32      -0.1109080000
_diffrn_orient_matrix_UB_33      0.0112749000
_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         0.954
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.965
_reflns_number_gt                15390
_reflns_number_total             16254
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.055
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1179
_refine_ls_number_reflns         16254
_refine_ls_number_restraints     157
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0763P)²+6.5951P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1232
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Ni1: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04 within
1.7A
O1 \\sim F2 \\sim F1 \\sim C45 \\sim F3 \\sim C45A \\sim F1A \\sim F2A \\sim
F3A: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04 within
1.7A
Uanis(Ni1) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.01
Uanis(O1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(C45) \\sim
Ueq, Uanis(F3) \\sim Ueq, Uanis(C45A) \\sim Ueq, Uanis(F1A) \\sim Ueq,
Uanis(F2A) \\sim Ueq, Uanis(F3A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Others
 Sof(C45A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(1)
 Sof(F2)=Sof(F1)=Sof(C45)=Sof(F3)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C32(H32), C86(H86), C73(H73), C19(H19)
4.b Aromatic/amide H refined with riding coordinates:
 C75(H75), C7(H7), C17(H17), C69(H69), C71(H71), C63(H63), C79(H79), C85(H85),
 C3(H3), C4(H4), C9(H9), C48(H48), C15(H15), C25(H25), C34(H34), C50(H50),
 C37(H37), C40(H40), C58(H58), C84(H84), C98(H98), C102(H102), C104(H104),
 C8(H8), C35(H35), C59(H59), C88(H88), C27(H27), C94(H94), C5(H5), C83(H83),
 C57(H57), C38(H38), C76(H76), C31(H31), C36(H36), C21(H21), C90(H90), C28(H28),
  C89(H89), C44(H44), C62(H62), C24(H24), C61(H61), C78(H78), C81(H81),
 C96(H96), C23(H23), C22(H22), C92(H92), C41(H41), C29(H29), C95(H95), C82(H82),
  C43(H43), C77(H77), C97(H97), C91(H91), C42(H42), C30(H30)
4.c Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C107(H10A,H10B,H10C), C106(H10D,
 H10E,H10F), C54(H54A,H54B,H54C), C108(H10G,H10H,H10I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.63316(2) 0.82348(5) 0.44124(3) 0.02316(15) Uani 1 1 d . U . . .
Ni2 Ni 0.68229(2) 0.77714(5) 0.56168(3) 0.02408(16) Uani 1 1 d . . . . .
Cl3 Cl 0.70712(3) 0.83425(8) 0.48158(4) 0.0291(2) Uani 1 1 d . . . . .
Cl1 Cl 0.62118(3) 0.71630(7) 0.51556(4) 0.0280(2) Uani 1 1 d . . . . .
Cl4 Cl 0.64893(3) 0.91688(8) 0.59749(4) 0.0341(2) Uani 1 1 d . . . . .
Cl2 Cl 0.65694(3) 0.94515(8) 0.37994(4) 0.0322(4) Uani 0.978(6) 1 d . . . A 1
O1 O 0.41717(11) 1.0383(2) 0.44765(16) 0.0426(8) Uani 1 1 d . U . . .
F4 F 0.93160(11) 1.1502(2) 0.55149(18) 0.0635(10) Uani 1 1 d . . . . .
N2 N 0.64148(11) 0.6949(3) 0.39269(14) 0.0235(7) Uani 1 1 d . . . . .
O2 O 0.89481(10) 1.0197(2) 0.57535(16) 0.0420(8) Uani 1 1 d . . . . .
N1 N 0.56786(11) 0.8088(2) 0.40882(13) 0.0223(7) Uani 1 1 d . . . . .
N3 N 0.74519(10) 0.7815(2) 0.59884(13) 0.0219(7) Uani 1 1 d . . . . .
F2 F 0.4445(4) 1.1911(7) 0.4401(5) 0.063(3) Uani 0.714(13) 1 d . U P B 1
F1 F 0.3812(6) 1.1642(15) 0.4750(7) 0.075(5) Uani 0.714(13) 1 d . U P B 1
N4 N 0.67338(11) 0.6683(3) 0.61922(14) 0.0273(7) Uani 1 1 d . . . . .
C47 C 0.67267(14) 0.5296(3) 0.41618(19) 0.0305(9) Uani 1 1 d . . . . .
C74 C 0.82281(14) 0.6298(3) 0.54507(17) 0.0296(9) Uani 1 1 d . . . . .
C14 C 0.52029(13) 0.9515(3) 0.38565(17) 0.0255(8) Uani 1 1 d . . . . .
C1 C 0.60758(13) 0.6774(3) 0.36402(16) 0.0231(8) Uani 1 1 d . . . . .
C12 C 0.56676(12) 0.7382(3) 0.37432(16) 0.0226(8) Uani 1 1 d . . . . .
C72 C 0.81421(13) 0.8186(3) 0.55306(16) 0.0241(8) Uani 1 1 d . . . . .
C67 C 0.78287(12) 0.8454(3) 0.59079(16) 0.0235(8) Uani 1 1 d . . . . .
C75 C 0.86308(15) 0.6209(4) 0.5696(2) 0.0362(10) Uani 1 1 d . . . . .
H75 H 0.881654 0.676573 0.570193 0.043 Uiso 1 1 calc R U . . .
C46 C 0.67794(13) 0.6236(3) 0.39229(17) 0.0256(8) Uani 1 1 d . . . . .
C93 C 0.74903(15) 0.9119(3) 0.71057(17) 0.0296(9) Uani 1 1 d . . . . .
C68 C 0.78633(13) 0.9332(3) 0.62131(17) 0.0252(8) Uani 1 1 d . . . . .
C13 C 0.52867(12) 0.8680(3) 0.41785(16) 0.0222(8) Uani 1 1 d . . . . .
C7 C 0.48559(15) 0.5861(4) 0.2639(2) 0.0373(10) Uani 1 1 d . . . . .
H7 H 0.469379 0.550155 0.239245 0.045 Uiso 1 1 calc R U . . .
C17 C 0.46448(14) 0.9021(3) 0.46964(18) 0.0285(9) Uani 1 1 d . . . . .
H17 H 0.445997 0.887663 0.497763 0.034 Uiso 1 1 calc R U . . .
C64 C 0.78166(14) 0.6817(3) 0.67253(17) 0.0267(8) Uani 1 1 d . . . . .
C87 C 0.74786(16) 1.0817(3) 0.66081(19) 0.0341(10) Uani 1 1 d . . . . .
C18 C 0.50141(13) 0.8418(3) 0.46037(17) 0.0254(8) Uani 1 1 d . . . . .
C55 C 0.70754(13) 0.6526(3) 0.64742(16) 0.0244(8) Uani 1 1 d . . . . .
C52 C 0.72355(17) 0.7534(4) 0.3435(2) 0.0405(11) Uani 1 1 d . . . . .
H52A H 0.701117 0.760889 0.317313 0.061 Uiso 1 1 calc R U . . .
H52B H 0.751685 0.755518 0.326777 0.061 Uiso 1 1 calc R U . . .
H52C H 0.721385 0.807331 0.368653 0.061 Uiso 1 1 calc R U . . .
C2 C 0.59742(13) 0.6043(3) 0.32155(16) 0.0259(8) Uani 1 1 d . . . . .
C70 C 0.85592(14) 0.9632(3) 0.58078(19) 0.0311(9) Uani 1 1 d . . . . .
C69 C 0.82405(14) 0.9914(3) 0.61665(19) 0.0309(9) Uani 1 1 d . . . . .
H69 H 0.827798 1.048701 0.637437 0.037 Uiso 1 1 calc R U . . .
C101 C 0.63550(15) 0.5138(4) 0.59548(18) 0.0333(10) Uani 1 1 d . . . . .
C71 C 0.85135(13) 0.8801(3) 0.54854(17) 0.0274(9) Uani 1 1 d . . . . .
H71 H 0.872820 0.864837 0.523844 0.033 Uiso 1 1 calc R U . . .
C6 C 0.53065(14) 0.5650(3) 0.27030(18) 0.0289(9) Uani 1 1 d . . . . .
C11 C 0.55272(13) 0.6202(3) 0.30947(17) 0.0254(8) Uani 1 1 d . . . . .
C63 C 0.82467(14) 0.7064(4) 0.68154(19) 0.0318(9) Uani 1 1 d . . . . .
H63 H 0.838753 0.753806 0.660479 0.038 Uiso 1 1 calc R U . . .
C51 C 0.71805(14) 0.6545(3) 0.37098(18) 0.0304(9) Uani 1 1 d . . . . .
C100 C 0.63570(13) 0.6043(3) 0.62339(18) 0.0293(9) Uani 1 1 d . . . . .
C79 C 0.79614(17) 0.5447(4) 0.5436(2) 0.0407(11) Uani 1 1 d . . . . .
H79 H 0.769308 0.547738 0.526503 0.049 Uiso 1 1 calc R U . . .
C32 C 0.51105(14) 0.7522(3) 0.49507(17) 0.0269(8) Uani 1 1 d . . . . .
H32 H 0.542972 0.747114 0.496723 0.032 Uiso 1 1 calc R U . . .
C66 C 0.74802(13) 0.7146(3) 0.63599(16) 0.0241(8) Uani 1 1 d . . . . .
C53 C 0.62966(15) 0.4921(3) 0.4369(2) 0.0354(10) Uani 1 1 d . . . . .
H53A H 0.617650 0.541091 0.460758 0.053 Uiso 1 1 calc R U . . .
H53B H 0.633978 0.429291 0.455063 0.053 Uiso 1 1 calc R U . . .
H53C H 0.609838 0.482049 0.407999 0.053 Uiso 1 1 calc R U . . .
C85 C 0.81747(16) 0.8290(4) 0.4353(2) 0.0407(11) Uani 1 1 d . . . . .
H85 H 0.800651 0.879311 0.450966 0.049 Uiso 1 1 calc R U . . .
C3 C 0.62088(15) 0.5356(4) 0.2940(2) 0.0362(10) Uani 1 1 d . . . . .
H3 H 0.650210 0.524340 0.301525 0.043 Uiso 1 1 calc R U . . .
C86 C 0.74898(14) 0.9663(3) 0.65767(17) 0.0289(9) Uani 1 1 d . . . . .
H86 H 0.721895 0.946144 0.639931 0.035 Uiso 1 1 calc R U . . .
C4 C 0.59964(17) 0.4814(4) 0.2533(2) 0.0442(12) Uani 1 1 d . . . . .
H4 H 0.615558 0.434514 0.233898 0.053 Uiso 1 1 calc R U . . .
C9 C 0.48865(15) 0.7159(3) 0.33225(19) 0.0324(9) Uani 1 1 d . . . . .
H9 H 0.474419 0.765146 0.352034 0.039 Uiso 1 1 calc R U . . .
C80 C 0.82760(14) 0.7413(3) 0.46319(18) 0.0297(9) Uani 1 1 d . . . . .
C16 C 0.45569(13) 0.9827(3) 0.4369(2) 0.0302(9) Uani 1 1 d . . . . .
C56 C 0.71801(15) 0.5852(3) 0.69096(17) 0.0287(9) Uani 1 1 d . . . . .
C48 C 0.70986(15) 0.4685(3) 0.42135(19) 0.0330(10) Uani 1 1 d . . . . .
H48 H 0.707192 0.406291 0.438113 0.040 Uiso 1 1 calc R U . . .
C15 C 0.48245(14) 1.0082(3) 0.39539(18) 0.0299(9) Uani 1 1 d . . . . .
H15 H 0.475459 1.062757 0.373879 0.036 Uiso 1 1 calc R U . . .
C65 C 0.76181(14) 0.6067(3) 0.70423(17) 0.0272(8) Uani 1 1 d . . . . .
C73 C 0.80807(13) 0.7262(3) 0.51818(17) 0.0273(8) Uani 1 1 d . . . . .
H73 H 0.776483 0.719268 0.512999 0.033 Uiso 1 1 calc R U . . .
C25 C 0.50564(19) 0.9197(4) 0.2650(2) 0.0456(12) Uani 1 1 d . . . . .
H25 H 0.480654 0.945346 0.281022 0.055 Uiso 1 1 calc R U . . .
C34 C 0.52103(17) 0.5662(4) 0.4773(2) 0.0404(11) Uani 1 1 d . . . . .
H34 H 0.547879 0.571093 0.494281 0.049 Uiso 1 1 calc R U . . .
C50 C 0.75340(14) 0.5897(4) 0.3760(2) 0.0356(10) Uani 1 1 d . . . . .
H50 H 0.780001 0.608325 0.361154 0.043 Uiso 1 1 calc R U . . .
C60 C 0.78315(16) 0.5593(3) 0.74656(18) 0.0348(10) Uani 1 1 d . . . . .
C26 C 0.55196(17) 1.1002(3) 0.33757(19) 0.0361(10) Uani 1 1 d . . . . .
C10 C 0.53213(13) 0.6969(3) 0.33954(17) 0.0258(8) Uani 1 1 d . . . . .
C105 C 0.59895(15) 0.6376(4) 0.6519(2) 0.0360(10) Uani 1 1 d . . . . .
C37 C 0.45479(16) 0.6430(3) 0.4472(2) 0.0367(10) Uani 1 1 d . . . . .
H37 H 0.436994 0.699542 0.443372 0.044 Uiso 1 1 calc R U . . .
C40 C 0.46505(16) 0.7045(4) 0.5762(2) 0.0389(11) Uani 1 1 d . . . . .
H40 H 0.453469 0.650104 0.557596 0.047 Uiso 1 1 calc R U . . .
C33 C 0.49512(15) 0.6516(3) 0.47226(18) 0.0298(9) Uani 1 1 d . . . . .
C107 C 0.67563(16) 0.4794(4) 0.5658(2) 0.0395(10) Uani 1 1 d . . . . .
H10A H 0.682850 0.528405 0.539264 0.059 Uiso 1 1 calc R U . . .
H10B H 0.669901 0.415385 0.549356 0.059 Uiso 1 1 calc R U . . .
H10C H 0.699644 0.472586 0.589883 0.059 Uiso 1 1 calc R U . . .
C58 C 0.71672(18) 0.4662(4) 0.7612(2) 0.0409(11) Uani 1 1 d . . . . .
H58 H 0.701492 0.417433 0.780239 0.049 Uiso 1 1 calc R U . . .
C84 C 0.83274(18) 0.8410(5) 0.3838(2) 0.0507(14) Uani 1 1 d . . . . .
H84 H 0.826010 0.899650 0.365225 0.061 Uiso 1 1 calc R U . . .
C98 C 0.71063(18) 0.8667(4) 0.7285(2) 0.0424(11) Uani 1 1 d . . . . .
H98 H 0.684880 0.874346 0.709434 0.051 Uiso 1 1 calc R U . . .
C106 C 0.60030(19) 0.7332(4) 0.6838(2) 0.0478(13) Uani 1 1 d . . . . .
H10D H 0.623251 0.728704 0.709485 0.072 Uiso 1 1 calc R U . . .
H10E H 0.572814 0.742429 0.701397 0.072 Uiso 1 1 calc R U . . .
H10F H 0.605688 0.789589 0.660874 0.072 Uiso 1 1 calc R U . . .
C102 C 0.59721(17) 0.4579(4) 0.5946(2) 0.0410(11) Uani 1 1 d . . . . .
H102 H 0.596764 0.396793 0.576456 0.049 Uiso 1 1 calc R U . . .
C104 C 0.56133(16) 0.5792(4) 0.6493(2) 0.0421(12) Uani 1 1 d . . . . .
H104 H 0.536665 0.600206 0.667743 0.050 Uiso 1 1 calc R U . . .
C8 C 0.46573(15) 0.6588(4) 0.2938(2) 0.0389(11) Uani 1 1 d . . . . .
H8 H 0.436120 0.671330 0.288698 0.047 Uiso 1 1 calc R U . . .
F5 F 0.8681(2) 1.1725(3) 0.5781(5) 0.181(5) Uani 1 1 d . . . . .
C35 C 0.5077(2) 0.4744(4) 0.4575(3) 0.0540(15) Uani 1 1 d . . . . .
H35 H 0.525811 0.418180 0.460570 0.065 Uiso 1 1 calc R U . . .
C39 C 0.49566(14) 0.7675(3) 0.55222(17) 0.0311(9) Uani 1 1 d . . . . .
C59 C 0.75867(18) 0.4874(4) 0.7756(2) 0.0409(11) Uani 1 1 d . . . . .
H59 H 0.771184 0.454769 0.804316 0.049 Uiso 1 1 calc R U . . .
C20 C 0.54624(16) 0.9304(3) 0.28972(19) 0.0342(10) Uani 1 1 d . . . . .
C88 C 0.73350(19) 1.1333(4) 0.6168(2) 0.0455(12) Uani 1 1 d . . . . .
H88 H 0.723773 1.096879 0.587685 0.055 Uiso 1 1 calc R U . . .
C27 C 0.5262(2) 1.1535(4) 0.3026(2) 0.0466(12) Uani 1 1 d . . . . .
H27 H 0.509838 1.118799 0.277473 0.056 Uiso 1 1 calc R U . . .
C94 C 0.78639(17) 0.9026(4) 0.7414(2) 0.0385(10) Uani 1 1 d . . . . .
H94 H 0.812050 0.934035 0.730557 0.046 Uiso 1 1 calc R U . . .
C103 C 0.55924(17) 0.4903(4) 0.6201(2) 0.0451(12) Uani 1 1 d . . . . .
C5 C 0.55599(16) 0.4959(4) 0.2415(2) 0.0395(11) Uani 1 1 d . . . . .
H5 H 0.543266 0.459404 0.214185 0.047 Uiso 1 1 calc R U . . .
C49 C 0.75051(16) 0.4975(4) 0.4024(2) 0.0381(11) Uani 1 1 d . . . . .
C83 C 0.8574(2) 0.7678(6) 0.3602(2) 0.0556(16) Uani 1 1 d . . . . .
H83 H 0.866664 0.775976 0.325598 0.067 Uiso 1 1 calc R U . . .
C57 C 0.69542(16) 0.5145(3) 0.71911(19) 0.0349(10) Uani 1 1 d . . . . .
H57 H 0.666657 0.498718 0.710627 0.042 Uiso 1 1 calc R U . . .
C19 C 0.55183(14) 0.9848(3) 0.34172(17) 0.0280(8) Uani 1 1 d . . . . .
H19 H 0.581065 0.966391 0.354218 0.034 Uiso 1 1 calc R U . . .
C38 C 0.44118(19) 0.5495(4) 0.4279(2) 0.0463(13) Uani 1 1 d . . . . .
H38 H 0.414181 0.543497 0.411401 0.056 Uiso 1 1 calc R U . . .
C76 C 0.8765(2) 0.5325(4) 0.5932(2) 0.0505(13) Uani 1 1 d . . . . .
H76 H 0.903339 0.528974 0.610299 0.061 Uiso 1 1 calc R U . . .
C31 C 0.5777(2) 1.1542(4) 0.3726(3) 0.0558(15) Uani 1 1 d . . . . .
H31 H 0.595862 1.119442 0.395682 0.067 Uiso 1 1 calc R U . . .
C36 C 0.4678(2) 0.4655(4) 0.4334(3) 0.0552(15) Uani 1 1 d . . . . .
H36 H 0.458590 0.403109 0.420692 0.066 Uiso 1 1 calc R U . . .
C21 C 0.58279(18) 0.8894(4) 0.2658(2) 0.0428(11) Uani 1 1 d . . . . .
H21 H 0.609908 0.895773 0.282029 0.051 Uiso 1 1 calc R U . . .
C90 C 0.7486(3) 1.2920(4) 0.6569(3) 0.067(2) Uani 1 1 d . . . . .
H90 H 0.748945 1.362216 0.655663 0.080 Uiso 1 1 calc R U . . .
C28 C 0.5244(3) 1.2594(5) 0.3045(3) 0.0625(17) Uani 1 1 d . . . . .
H28 H 0.506315 1.294740 0.281487 0.075 Uiso 1 1 calc R U . . .
C89 C 0.7332(2) 1.2378(4) 0.6149(3) 0.0591(16) Uani 1 1 d . . . . .
H89 H 0.722674 1.271094 0.585246 0.071 Uiso 1 1 calc R U . . .
C44 C 0.5129(2) 0.8470(4) 0.5809(2) 0.0484(13) Uani 1 1 d . . . . .
H44 H 0.533791 0.889060 0.565678 0.058 Uiso 1 1 calc R U . . .
C62 C 0.84703(16) 0.6586(4) 0.7232(2) 0.0399(11) Uani 1 1 d . . . . .
H62 H 0.876077 0.675704 0.729222 0.048 Uiso 1 1 calc R U . . .
C24 C 0.5025(2) 0.8709(5) 0.2165(3) 0.0623(16) Uani 1 1 d . . . . .
H24 H 0.475505 0.865991 0.199878 0.075 Uiso 1 1 calc R U . . .
C61 C 0.82768(17) 0.5878(4) 0.7552(2) 0.0390(11) Uani 1 1 d . . . . .
H61 H 0.843518 0.558475 0.782463 0.047 Uiso 1 1 calc R U . . .
C78 C 0.8091(2) 0.4558(4) 0.5673(3) 0.0596(16) Uani 1 1 d . . . . .
H78 H 0.790227 0.400686 0.567093 0.072 Uiso 1 1 calc R U . . .
C81 C 0.85368(14) 0.6683(4) 0.4393(2) 0.0368(10) Uani 1 1 d . . . . .
H81 H 0.861273 0.610269 0.457846 0.044 Uiso 1 1 calc R U . . .
C96 C 0.7484(2) 0.8024(5) 0.8038(2) 0.0539(15) Uani 1 1 d . . . . .
H96 H 0.748128 0.765650 0.835088 0.065 Uiso 1 1 calc R U . . .
C99 C 0.89356(18) 1.1128(4) 0.5633(4) 0.0613(18) Uani 1 1 d . . . . .
C23 C 0.5388(3) 0.8299(5) 0.1931(3) 0.0681(19) Uani 1 1 d . . . . .
H23 H 0.536292 0.796494 0.161024 0.082 Uiso 1 1 calc R U . . .
C22 C 0.5796(3) 0.8383(5) 0.2174(3) 0.0633(17) Uani 1 1 d . . . . .
H22 H 0.604248 0.810452 0.201711 0.076 Uiso 1 1 calc R U . . .
C92 C 0.7630(2) 1.1374(4) 0.7025(2) 0.0546(15) Uani 1 1 d . . . . .
H92 H 0.773231 1.104381 0.732473 0.066 Uiso 1 1 calc R U . . .
C41 C 0.45172(19) 0.7226(5) 0.6278(2) 0.0526(15) Uani 1 1 d . . . . .
H41 H 0.431455 0.679735 0.643560 0.063 Uiso 1 1 calc R U . . .
C29 C 0.5499(3) 1.3114(5) 0.3411(3) 0.069(2) Uani 1 1 d . . . . .
H29 H 0.548663 1.381508 0.343457 0.083 Uiso 1 1 calc R U . . .
C54 C 0.79014(18) 0.4319(4) 0.4099(3) 0.0508(14) Uani 1 1 d . . . . .
H54A H 0.808126 0.459793 0.437341 0.076 Uiso 1 1 calc R U . . .
H54B H 0.806475 0.429132 0.377669 0.076 Uiso 1 1 calc R U . . .
H54C H 0.781115 0.364965 0.419670 0.076 Uiso 1 1 calc R U . . .
C95 C 0.7862(2) 0.8481(4) 0.7872(2) 0.0474(13) Uani 1 1 d . . . . .
H95 H 0.811620 0.842153 0.807056 0.057 Uiso 1 1 calc R U . . .
C82 C 0.86851(17) 0.6816(5) 0.3878(2) 0.0501(14) Uani 1 1 d . . . . .
H82 H 0.885889 0.632485 0.372074 0.060 Uiso 1 1 calc R U . . .
C43 C 0.4991(3) 0.8643(6) 0.6328(3) 0.0650(17) Uani 1 1 d . . . . .
H43 H 0.510814 0.917681 0.652058 0.078 Uiso 1 1 calc R U . . .
C77 C 0.8487(2) 0.4468(4) 0.5910(3) 0.0571(16) Uani 1 1 d . . . . .
H77 H 0.857440 0.385476 0.605461 0.069 Uiso 1 1 calc R U . . .
C97 C 0.7107(2) 0.8109(5) 0.7742(2) 0.0562(15) Uani 1 1 d . . . . .
H97 H 0.685285 0.778727 0.785195 0.067 Uiso 1 1 calc R U . . .
C91 C 0.7634(3) 1.2421(5) 0.7009(3) 0.073(2) Uani 1 1 d . . . . .
H91 H 0.773668 1.278695 0.729623 0.088 Uiso 1 1 calc R U . . .
C42 C 0.4679(2) 0.8017(6) 0.6554(2) 0.0599(17) Uani 1 1 d . . . . .
H42 H 0.458139 0.814189 0.689526 0.072 Uiso 1 1 calc R U . . .
F6 F 0.8736(3) 1.1102(6) 0.5109(4) 0.162(4) Uani 1 1 d . . . . .
C108 C 0.5172(2) 0.4301(5) 0.6157(3) 0.0622(17) Uani 1 1 d . . . . .
H10G H 0.518852 0.386196 0.585594 0.093 Uiso 1 1 calc R U . . .
H10H H 0.493021 0.475588 0.611583 0.093 Uiso 1 1 calc R U . . .
H10I H 0.513223 0.390428 0.646990 0.093 Uiso 1 1 calc R U . . .
C30 C 0.5770(3) 1.2564(5) 0.3738(3) 0.072(2) Uani 1 1 d . . . . .
H30 H 0.595112 1.290359 0.397286 0.086 Uiso 1 1 calc R U . . .
C45 C 0.4204(4) 1.1263(8) 0.4702(7) 0.067(3) Uani 0.714(13) 1 d . U P B 1
F3 F 0.4403(3) 1.1166(7) 0.5160(4) 0.115(3) Uani 0.714(13) 1 d . U P B 1
C45A C 0.4121(7) 1.1306(14) 0.4361(12) 0.042(4) Uani 0.286(13) 1 d . U P B 2
F1A F 0.4514(12) 1.193(3) 0.4588(14) 0.086(9) Uani 0.286(13) 1 d . U P B 2
F2A F 0.4162(12) 1.159(3) 0.4051(13) 0.155(10) Uani 0.286(13) 1 d . U P B 2
F3A F 0.3779(12) 1.172(3) 0.4593(15) 0.051(6) Uani 0.286(13) 1 d . U P B 2


_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 Cl3 2.4879(11) . ?
Ni1 Cl1 2.3870(12) . ?
Ni1 Cl2 2.3529(12) . ?
Ni1 N2 2.115(3) . ?
Ni1 N1 2.170(3) . ?
Ni2 Cl3 2.2968(12) . ?
Ni2 Cl1 2.3481(11) . ?
Ni2 Cl4 2.2987(12) . ?
Ni2 N3 2.144(3) . ?
Ni2 N4 2.068(4) . ?
O1 C16 1.416(5) . ?
O1 C45 1.300(12) . ?
O1 C45A 1.26(2) . ?
F4 C99 1.300(6) . ?
N2 C1 1.288(5) . ?
N2 C46 1.461(5) . ?
O2 C70 1.412(5) . ?
O2 C99 1.269(6) . ?
N1 C12 1.280(5) . ?
N1 C13 1.451(5) . ?
N3 C67 1.444(5) . ?
N3 C66 1.296(5) . ?
F2 C45 1.363(16) . ?
F1 C45 1.31(2) . ?
N4 C55 1.284(6) . ?
N4 C100 1.434(5) . ?
C47 C46 1.392(6) . ?
C47 C53 1.501(6) . ?
C47 C48 1.402(6) . ?
C74 C75 1.386(7) . ?
C74 C79 1.391(7) . ?
C74 C73 1.515(6) . ?
C14 C13 1.397(6) . ?
C14 C15 1.402(6) . ?
C14 C19 1.539(6) . ?
C1 C12 1.509(5) . ?
C1 C2 1.480(6) . ?
C12 C10 1.483(6) . ?
C72 C67 1.401(6) . ?
C72 C71 1.403(6) . ?
C72 C73 1.520(6) . ?
C67 C68 1.400(6) . ?
C75 H75 0.9300 . ?
C75 C76 1.377(7) . ?
C46 C51 1.402(6) . ?
C93 C86 1.523(6) . ?
C93 C98 1.394(7) . ?
C93 C94 1.390(7) . ?
C68 C69 1.393(6) . ?
C68 C86 1.533(6) . ?
C13 C18 1.407(6) . ?
C7 H7 0.9300 . ?
C7 C6 1.416(6) . ?
C7 C8 1.367(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.403(6) . ?
C17 C16 1.379(6) . ?
C64 C63 1.375(6) . ?
C64 C66 1.452(6) . ?
C64 C65 1.414(6) . ?
C87 C86 1.529(6) . ?
C87 C88 1.380(7) . ?
C87 C92 1.371(8) . ?
C18 C32 1.506(6) . ?
C55 C66 1.513(6) . ?
C55 C56 1.455(6) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C52 C51 1.492(7) . ?
C2 C11 1.418(6) . ?
C2 C3 1.353(6) . ?
C70 C69 1.385(7) . ?
C70 C71 1.378(7) . ?
C69 H69 0.9300 . ?
C101 C100 1.391(7) . ?
C101 C107 1.510(7) . ?
C101 C102 1.386(7) . ?
C71 H71 0.9300 . ?
C6 C11 1.406(6) . ?
C6 C5 1.404(7) . ?
C11 C10 1.417(6) . ?
C63 H63 0.9300 . ?
C63 C62 1.407(7) . ?
C51 C50 1.386(6) . ?
C100 C105 1.409(7) . ?
C79 H79 0.9300 . ?
C79 C78 1.378(8) . ?
C32 H32 0.9800 . ?
C32 C33 1.531(6) . ?
C32 C39 1.538(6) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C85 H85 0.9300 . ?
C85 C80 1.393(7) . ?
C85 C84 1.398(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.414(7) . ?
C86 H86 0.9800 . ?
C4 H4 0.9300 . ?
C4 C5 1.382(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.367(6) . ?
C9 C8 1.420(6) . ?
C80 C73 1.531(6) . ?
C80 C81 1.391(7) . ?
C16 C15 1.375(6) . ?
C56 C65 1.411(6) . ?
C56 C57 1.364(7) . ?
C48 H48 0.9300 . ?
C48 C49 1.388(7) . ?
C15 H15 0.9300 . ?
C65 C60 1.404(6) . ?
C73 H73 0.9800 . ?
C25 H25 0.9300 . ?
C25 C20 1.399(8) . ?
C25 C24 1.392(9) . ?
C34 H34 0.9300 . ?
C34 C33 1.386(7) . ?
C34 C35 1.376(8) . ?
C50 H50 0.9300 . ?
C50 C49 1.393(8) . ?
C60 C59 1.416(7) . ?
C60 C61 1.431(7) . ?
C26 C27 1.381(8) . ?
C26 C19 1.530(6) . ?
C26 C31 1.385(8) . ?
C105 C106 1.501(8) . ?
C105 C104 1.388(7) . ?
C37 H37 0.9300 . ?
C37 C33 1.393(7) . ?
C37 C38 1.394(7) . ?
C40 H40 0.9300 . ?
C40 C39 1.394(7) . ?
C40 C41 1.393(8) . ?
C107 H10A 0.9600 . ?
C107 H10B 0.9600 . ?
C107 H10C 0.9600 . ?
C58 H58 0.9300 . ?
C58 C59 1.363(8) . ?
C58 C57 1.406(7) . ?
C84 H84 0.9300 . ?
C84 C83 1.364(10) . ?
C98 H98 0.9300 . ?
C98 C97 1.374(8) . ?
C106 H10D 0.9600 . ?
C106 H10E 0.9600 . ?
C106 H10F 0.9600 . ?
C102 H102 0.9300 . ?
C102 C103 1.398(8) . ?
C104 H104 0.9300 . ?
C104 C103 1.391(8) . ?
C8 H8 0.9300 . ?
F5 C99 1.171(8) . ?
C35 H35 0.9300 . ?
C35 C36 1.372(9) . ?
C39 C44 1.383(7) . ?
C59 H59 0.9300 . ?
C20 C19 1.512(7) . ?
C20 C21 1.383(7) . ?
C88 H88 0.9300 . ?
C88 C89 1.384(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.403(8) . ?
C94 H94 0.9300 . ?
C94 C95 1.368(8) . ?
C103 C108 1.516(7) . ?
C5 H5 0.9300 . ?
C49 C54 1.504(7) . ?
C83 H83 0.9300 . ?
C83 C82 1.380(10) . ?
C57 H57 0.9300 . ?
C19 H19 0.9800 . ?
C38 H38 0.9300 . ?
C38 C36 1.384(9) . ?
C76 H76 0.9300 . ?
C76 C77 1.419(9) . ?
C31 H31 0.9300 . ?
C31 C30 1.352(9) . ?
C36 H36 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.406(8) . ?
C90 H90 0.9300 . ?
C90 C89 1.365(10) . ?
C90 C91 1.373(11) . ?
C28 H28 0.9300 . ?
C28 C29 1.394(11) . ?
C89 H89 0.9300 . ?
C44 H44 0.9300 . ?
C44 C43 1.402(9) . ?
C62 H62 0.9300 . ?
C62 C61 1.374(8) . ?
C24 H24 0.9300 . ?
C24 C23 1.372(11) . ?
C61 H61 0.9300 . ?
C78 H78 0.9300 . ?
C78 C77 1.358(10) . ?
C81 H81 0.9300 . ?
C81 C82 1.394(8) . ?
C96 H96 0.9300 . ?
C96 C95 1.372(9) . ?
C96 C97 1.381(10) . ?
C99 F6 1.465(12) . ?
C23 H23 0.9300 . ?
C23 C22 1.394(11) . ?
C22 H22 0.9300 . ?
C92 H92 0.9300 . ?
C92 C91 1.386(9) . ?
C41 H41 0.9300 . ?
C41 C42 1.353(10) . ?
C29 H29 0.9300 . ?
C29 C30 1.380(11) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C95 H95 0.9300 . ?
C82 H82 0.9300 . ?
C43 H43 0.9300 . ?
C43 C42 1.388(11) . ?
C77 H77 0.9300 . ?
C97 H97 0.9300 . ?
C91 H91 0.9300 . ?
C42 H42 0.9300 . ?
C108 H10G 0.9600 . ?
C108 H10H 0.9600 . ?
C108 H10I 0.9600 . ?
C30 H30 0.9300 . ?
C45 F3 1.319(18) . ?
C45A F1A 1.57(4) . ?
C45A F2A 0.88(3) . ?
C45A F3A 1.32(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ni1 Cl3 81.32(4) . . ?
Cl2 Ni1 Cl3 87.20(4) . . ?
Cl2 Ni1 Cl1 167.30(5) . . ?
N2 Ni1 Cl3 100.13(10) . . ?
N2 Ni1 Cl1 90.04(10) . . ?
N2 Ni1 Cl2 97.35(10) . . ?
N2 Ni1 N1 79.52(13) . . ?
N1 Ni1 Cl3 177.30(10) . . ?
N1 Ni1 Cl1 96.00(9) . . ?
N1 Ni1 Cl2 95.50(9) . . ?
Cl3 Ni2 Cl1 86.31(4) . . ?
Cl3 Ni2 Cl4 103.41(5) . . ?
Cl4 Ni2 Cl1 96.82(4) . . ?
N3 Ni2 Cl3 94.76(10) . . ?
N3 Ni2 Cl1 160.61(9) . . ?
N3 Ni2 Cl4 101.73(9) . . ?
N4 Ni2 Cl3 153.73(11) . . ?
N4 Ni2 Cl1 90.45(10) . . ?
N4 Ni2 Cl4 102.86(11) . . ?
N4 Ni2 N3 80.03(13) . . ?
Ni2 Cl3 Ni1 92.52(4) . . ?
Ni2 Cl1 Ni1 93.86(4) . . ?
C45 O1 C16 119.1(6) . . ?
C45A O1 C16 123.9(9) . . ?
C1 N2 Ni1 112.1(3) . . ?
C1 N2 C46 119.6(3) . . ?
C46 N2 Ni1 128.0(3) . . ?
C99 O2 C70 120.8(4) . . ?
C12 N1 Ni1 110.4(3) . . ?
C12 N1 C13 118.7(3) . . ?
C13 N1 Ni1 130.8(2) . . ?
C67 N3 Ni2 132.1(3) . . ?
C66 N3 Ni2 111.2(3) . . ?
C66 N3 C67 116.7(3) . . ?
C55 N4 Ni2 113.5(3) . . ?
C55 N4 C100 121.2(4) . . ?
C100 N4 Ni2 124.7(3) . . ?
C46 C47 C53 123.3(4) . . ?
C46 C47 C48 117.5(4) . . ?
C48 C47 C53 119.2(4) . . ?
C75 C74 C79 117.7(4) . . ?
C75 C74 C73 122.6(4) . . ?
C79 C74 C73 119.7(4) . . ?
C13 C14 C15 118.1(4) . . ?
C13 C14 C19 122.3(4) . . ?
C15 C14 C19 119.5(4) . . ?
N2 C1 C12 118.2(4) . . ?
N2 C1 C2 134.3(4) . . ?
C2 C1 C12 107.5(3) . . ?
N1 C12 C1 119.1(3) . . ?
N1 C12 C10 134.0(4) . . ?
C10 C12 C1 107.0(3) . . ?
C67 C72 C71 117.6(4) . . ?
C67 C72 C73 121.1(4) . . ?
C71 C72 C73 121.3(4) . . ?
C72 C67 N3 119.7(4) . . ?
C68 C67 N3 117.9(4) . . ?
C68 C67 C72 122.4(4) . . ?
C74 C75 H75 118.9 . . ?
C76 C75 C74 122.2(5) . . ?
C76 C75 H75 118.9 . . ?
C47 C46 N2 119.0(4) . . ?
C47 C46 C51 121.9(4) . . ?
C51 C46 N2 118.9(4) . . ?
C98 C93 C86 119.3(4) . . ?
C94 C93 C86 122.5(4) . . ?
C94 C93 C98 118.2(4) . . ?
C67 C68 C86 120.9(4) . . ?
C69 C68 C67 118.4(4) . . ?
C69 C68 C86 120.7(4) . . ?
C14 C13 N1 119.1(4) . . ?
C14 C13 C18 122.3(4) . . ?
C18 C13 N1 118.6(3) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C8 C7 C6 120.6(4) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.7(4) . . ?
C63 C64 C66 135.5(4) . . ?
C63 C64 C65 118.9(4) . . ?
C65 C64 C66 105.6(4) . . ?
C88 C87 C86 117.3(4) . . ?
C92 C87 C86 124.7(4) . . ?
C92 C87 C88 117.8(5) . . ?
C13 C18 C32 121.7(4) . . ?
C17 C18 C13 117.8(4) . . ?
C17 C18 C32 120.5(4) . . ?
N4 C55 C66 118.2(4) . . ?
N4 C55 C56 134.5(4) . . ?
C56 C55 C66 107.3(3) . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
C11 C2 C1 105.3(4) . . ?
C3 C2 C1 134.7(4) . . ?
C3 C2 C11 120.0(4) . . ?
C69 C70 O2 121.0(4) . . ?
C71 C70 O2 116.7(4) . . ?
C71 C70 C69 122.2(4) . . ?
C68 C69 H69 120.3 . . ?
C70 C69 C68 119.4(4) . . ?
C70 C69 H69 120.3 . . ?
C100 C101 C107 120.6(4) . . ?
C102 C101 C100 118.1(5) . . ?
C102 C101 C107 121.3(5) . . ?
C72 C71 H71 120.1 . . ?
C70 C71 C72 119.8(4) . . ?
C70 C71 H71 120.1 . . ?
C11 C6 C7 116.5(4) . . ?
C5 C6 C7 127.4(4) . . ?
C5 C6 C11 116.1(4) . . ?
C6 C11 C2 122.6(4) . . ?
C6 C11 C10 122.6(4) . . ?
C10 C11 C2 114.8(4) . . ?
C64 C63 H63 120.5 . . ?
C64 C63 C62 118.9(4) . . ?
C62 C63 H63 120.5 . . ?
C46 C51 C52 122.3(4) . . ?
C50 C51 C46 117.9(4) . . ?
C50 C51 C52 119.8(4) . . ?
C101 C100 N4 118.3(4) . . ?
C101 C100 C105 121.9(4) . . ?
C105 C100 N4 119.7(4) . . ?
C74 C79 H79 119.7 . . ?
C78 C79 C74 120.7(5) . . ?
C78 C79 H79 119.7 . . ?
C18 C32 H32 105.9 . . ?
C18 C32 C33 113.7(4) . . ?
C18 C32 C39 112.8(3) . . ?
C33 C32 H32 105.9 . . ?
C33 C32 C39 111.9(4) . . ?
C39 C32 H32 105.9 . . ?
N3 C66 C64 135.8(4) . . ?
N3 C66 C55 117.0(4) . . ?
C64 C66 C55 107.2(3) . . ?
C47 C53 H53A 109.5 . . ?
C47 C53 H53B 109.5 . . ?
C47 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C80 C85 H85 120.2 . . ?
C80 C85 C84 119.6(5) . . ?
C84 C85 H85 120.2 . . ?
C2 C3 H3 120.9 . . ?
C2 C3 C4 118.3(4) . . ?
C4 C3 H3 120.9 . . ?
C93 C86 C68 113.2(4) . . ?
C93 C86 C87 115.2(4) . . ?
C93 C86 H86 106.1 . . ?
C68 C86 H86 106.1 . . ?
C87 C86 C68 109.5(4) . . ?
C87 C86 H86 106.1 . . ?
C3 C4 H4 118.9 . . ?
C5 C4 C3 122.1(5) . . ?
C5 C4 H4 118.9 . . ?
C10 C9 H9 120.8 . . ?
C10 C9 C8 118.4(4) . . ?
C8 C9 H9 120.8 . . ?
C85 C80 C73 118.9(4) . . ?
C81 C80 C85 119.0(5) . . ?
C81 C80 C73 122.0(4) . . ?
C17 C16 O1 116.6(4) . . ?
C15 C16 O1 121.1(4) . . ?
C15 C16 C17 122.3(4) . . ?
C65 C56 C55 105.5(4) . . ?
C57 C56 C55 134.9(4) . . ?
C57 C56 C65 119.6(4) . . ?
C47 C48 H48 118.8 . . ?
C49 C48 C47 122.4(4) . . ?
C49 C48 H48 118.8 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.7(4) . . ?
C16 C15 H15 120.1 . . ?
C56 C65 C64 114.4(4) . . ?
C60 C65 C64 123.2(4) . . ?
C60 C65 C56 122.3(4) . . ?
C74 C73 C72 112.2(4) . . ?
C74 C73 C80 113.8(4) . . ?
C74 C73 H73 106.0 . . ?
C72 C73 C80 112.2(3) . . ?
C72 C73 H73 106.0 . . ?
C80 C73 H73 106.0 . . ?
C20 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C20 120.3(6) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C35 C34 C33 121.1(5) . . ?
C51 C50 H50 118.8 . . ?
C51 C50 C49 122.4(4) . . ?
C49 C50 H50 118.8 . . ?
C65 C60 C59 116.8(4) . . ?
C65 C60 C61 116.2(4) . . ?
C59 C60 C61 127.0(4) . . ?
C27 C26 C19 123.5(4) . . ?
C27 C26 C31 118.3(5) . . ?
C31 C26 C19 118.2(5) . . ?
C11 C10 C12 105.4(3) . . ?
C9 C10 C12 135.1(4) . . ?
C9 C10 C11 119.5(4) . . ?
C100 C105 C106 121.2(4) . . ?
C104 C105 C100 117.6(5) . . ?
C104 C105 C106 121.2(5) . . ?
C33 C37 H37 120.1 . . ?
C33 C37 C38 119.8(5) . . ?
C38 C37 H37 120.1 . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C41 C40 C39 120.3(5) . . ?
C34 C33 C32 119.4(4) . . ?
C34 C33 C37 118.9(4) . . ?
C37 C33 C32 121.7(4) . . ?
C101 C107 H10A 109.5 . . ?
C101 C107 H10B 109.5 . . ?
C101 C107 H10C 109.5 . . ?
H10A C107 H10B 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
C59 C58 H58 118.5 . . ?
C59 C58 C57 123.0(5) . . ?
C57 C58 H58 118.5 . . ?
C85 C84 H84 119.6 . . ?
C83 C84 C85 120.9(6) . . ?
C83 C84 H84 119.6 . . ?
C93 C98 H98 119.9 . . ?
C97 C98 C93 120.2(5) . . ?
C97 C98 H98 119.9 . . ?
C105 C106 H10D 109.5 . . ?
C105 C106 H10E 109.5 . . ?
C105 C106 H10F 109.5 . . ?
H10D C106 H10E 109.5 . . ?
H10D C106 H10F 109.5 . . ?
H10E C106 H10F 109.5 . . ?
C101 C102 H102 118.9 . . ?
C101 C102 C103 122.1(5) . . ?
C103 C102 H102 118.9 . . ?
C105 C104 H104 118.9 . . ?
C105 C104 C103 122.3(5) . . ?
C103 C104 H104 118.9 . . ?
C7 C8 C9 122.4(4) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.1(5) . . ?
C36 C35 H35 120.0 . . ?
C40 C39 C32 122.5(4) . . ?
C44 C39 C32 118.6(4) . . ?
C44 C39 C40 118.9(5) . . ?
C60 C59 H59 120.1 . . ?
C58 C59 C60 119.9(4) . . ?
C58 C59 H59 120.1 . . ?
C25 C20 C19 122.7(5) . . ?
C21 C20 C25 118.8(5) . . ?
C21 C20 C19 118.5(4) . . ?
C87 C88 H88 119.2 . . ?
C87 C88 C89 121.6(6) . . ?
C89 C88 H88 119.2 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.6(6) . . ?
C28 C27 H27 119.7 . . ?
C93 C94 H94 119.3 . . ?
C95 C94 C93 121.4(5) . . ?
C95 C94 H94 119.3 . . ?
C102 C103 C108 120.6(5) . . ?
C104 C103 C102 117.9(5) . . ?
C104 C103 C108 121.5(5) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.8(4) . . ?
C4 C5 H5 119.6 . . ?
C48 C49 C50 117.7(4) . . ?
C48 C49 C54 121.3(5) . . ?
C50 C49 C54 121.0(5) . . ?
C84 C83 H83 120.0 . . ?
C84 C83 C82 120.1(5) . . ?
C82 C83 H83 120.0 . . ?
C56 C57 C58 118.3(5) . . ?
C56 C57 H57 120.8 . . ?
C58 C57 H57 120.8 . . ?
C14 C19 H19 105.5 . . ?
C26 C19 C14 109.7(4) . . ?
C26 C19 H19 105.5 . . ?
C20 C19 C14 115.1(4) . . ?
C20 C19 C26 114.5(4) . . ?
C20 C19 H19 105.5 . . ?
C37 C38 H38 120.0 . . ?
C36 C38 C37 120.1(5) . . ?
C36 C38 H38 120.0 . . ?
C75 C76 H76 120.6 . . ?
C75 C76 C77 118.9(5) . . ?
C77 C76 H76 120.6 . . ?
C26 C31 H31 119.3 . . ?
C30 C31 C26 121.4(6) . . ?
C30 C31 H31 119.3 . . ?
C35 C36 C38 120.0(5) . . ?
C35 C36 H36 120.0 . . ?
C38 C36 H36 120.0 . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 121.0(6) . . ?
C22 C21 H21 119.5 . . ?
C89 C90 H90 120.2 . . ?
C89 C90 C91 119.7(6) . . ?
C91 C90 H90 120.2 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.6(6) . . ?
C29 C28 H28 120.2 . . ?
C88 C89 H89 120.1 . . ?
C90 C89 C88 119.7(6) . . ?
C90 C89 H89 120.1 . . ?
C39 C44 H44 119.9 . . ?
C39 C44 C43 120.1(6) . . ?
C43 C44 H44 119.9 . . ?
C63 C62 H62 118.7 . . ?
C61 C62 C63 122.6(5) . . ?
C61 C62 H62 118.7 . . ?
C25 C24 H24 119.7 . . ?
C23 C24 C25 120.6(6) . . ?
C23 C24 H24 119.7 . . ?
C60 C61 H61 120.0 . . ?
C62 C61 C60 120.0(4) . . ?
C62 C61 H61 120.0 . . ?
C79 C78 H78 119.2 . . ?
C77 C78 C79 121.6(5) . . ?
C77 C78 H78 119.2 . . ?
C80 C81 H81 119.8 . . ?
C80 C81 C82 120.5(5) . . ?
C82 C81 H81 119.8 . . ?
C95 C96 H96 120.0 . . ?
C95 C96 C97 120.1(5) . . ?
C97 C96 H96 120.0 . . ?
F4 C99 F6 100.0(6) . . ?
O2 C99 F4 113.4(5) . . ?
O2 C99 F6 102.0(6) . . ?
F5 C99 F4 114.4(5) . . ?
F5 C99 O2 126.7(7) . . ?
F5 C99 F6 91.6(8) . . ?
C24 C23 H23 119.9 . . ?
C24 C23 C22 120.2(6) . . ?
C22 C23 H23 119.9 . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.1(6) . . ?
C23 C22 H22 120.4 . . ?
C87 C92 H92 119.4 . . ?
C87 C92 C91 121.1(6) . . ?
C91 C92 H92 119.4 . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.8(6) . . ?
C42 C41 H41 119.6 . . ?
C28 C29 H29 120.8 . . ?
C30 C29 C28 118.4(6) . . ?
C30 C29 H29 120.8 . . ?
C49 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
C49 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C94 C95 C96 119.8(5) . . ?
C94 C95 H95 120.1 . . ?
C96 C95 H95 120.1 . . ?
C83 C82 C81 119.9(6) . . ?
C83 C82 H82 120.0 . . ?
C81 C82 H82 120.0 . . ?
C44 C43 H43 120.0 . . ?
C42 C43 C44 119.9(6) . . ?
C42 C43 H43 120.0 . . ?
C76 C77 H77 120.6 . . ?
C78 C77 C76 118.9(5) . . ?
C78 C77 H77 120.6 . . ?
C98 C97 C96 120.3(6) . . ?
C98 C97 H97 119.8 . . ?
C96 C97 H97 119.8 . . ?
C90 C91 C92 120.1(6) . . ?
C90 C91 H91 119.9 . . ?
C92 C91 H91 119.9 . . ?
C41 C42 C43 120.0(6) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C103 C108 H10G 109.5 . . ?
C103 C108 H10H 109.5 . . ?
C103 C108 H10I 109.5 . . ?
H10G C108 H10H 109.5 . . ?
H10G C108 H10I 109.5 . . ?
H10H C108 H10I 109.5 . . ?
C31 C30 C29 121.5(7) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
O1 C45 F2 111.0(12) . . ?
O1 C45 F1 108.3(13) . . ?
O1 C45 F3 109.5(10) . . ?
F1 C45 F2 108.0(12) . . ?
F1 C45 F3 112.2(12) . . ?
F3 C45 F2 107.8(12) . . ?
O1 C45A F1A 109(2) . . ?
O1 C45A F3A 113(2) . . ?
F2A C45A O1 127(3) . . ?
F2A C45A F1A 89(3) . . ?
F2A C45A F3A 109(3) . . ?
F3A C45A F1A 103(3) . . ?

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 N2 C1 C12 -8.3(4) . . . . ?
Ni1 N2 C1 C2 174.5(4) . . . . ?
Ni1 N2 C46 C47 102.8(4) . . . . ?
Ni1 N2 C46 C51 -73.0(5) . . . . ?
Ni1 N1 C12 C1 2.6(4) . . . . ?
Ni1 N1 C12 C10 -178.6(4) . . . . ?
Ni1 N1 C13 C14 90.2(4) . . . . ?
Ni1 N1 C13 C18 -87.0(4) . . . . ?
Ni2 N3 C67 C72 -87.8(4) . . . . ?
Ni2 N3 C67 C68 91.7(4) . . . . ?
Ni2 N3 C66 C64 178.2(4) . . . . ?
Ni2 N3 C66 C55 -2.9(4) . . . . ?
Ni2 N4 C55 C66 1.0(5) . . . . ?
Ni2 N4 C55 C56 -179.0(4) . . . . ?
Ni2 N4 C100 C101 87.7(5) . . . . ?
Ni2 N4 C100 C105 -87.5(5) . . . . ?
O1 C16 C15 C14 -179.8(4) . . . . ?
N2 C1 C12 N1 4.0(6) . . . . ?
N2 C1 C12 C10 -175.1(4) . . . . ?
N2 C1 C2 C11 175.5(5) . . . . ?
N2 C1 C2 C3 -7.2(9) . . . . ?
N2 C46 C51 C52 -6.8(7) . . . . ?
N2 C46 C51 C50 173.4(4) . . . . ?
O2 C70 C69 C68 -179.3(4) . . . . ?
O2 C70 C71 C72 177.8(4) . . . . ?
N1 C12 C10 C11 178.5(4) . . . . ?
N1 C12 C10 C9 -2.4(9) . . . . ?
N1 C13 C18 C17 177.8(4) . . . . ?
N1 C13 C18 C32 -2.3(6) . . . . ?
N3 C67 C68 C69 175.4(4) . . . . ?
N3 C67 C68 C86 -6.5(6) . . . . ?
N4 C55 C66 N3 1.4(6) . . . . ?
N4 C55 C66 C64 -179.3(4) . . . . ?
N4 C55 C56 C65 -179.8(5) . . . . ?
N4 C55 C56 C57 -1.6(9) . . . . ?
N4 C100 C105 C106 -7.7(7) . . . . ?
N4 C100 C105 C104 171.9(4) . . . . ?
C47 C46 C51 C52 177.6(4) . . . . ?
C47 C46 C51 C50 -2.3(7) . . . . ?
C47 C48 C49 C50 -2.0(7) . . . . ?
C47 C48 C49 C54 178.1(5) . . . . ?
C74 C75 C76 C77 1.8(9) . . . . ?
C74 C79 C78 C77 -2.6(10) . . . . ?
C14 C13 C18 C17 0.7(6) . . . . ?
C14 C13 C18 C32 -179.5(4) . . . . ?
C1 N2 C46 C47 -70.9(5) . . . . ?
C1 N2 C46 C51 113.3(5) . . . . ?
C1 C12 C10 C11 -2.5(4) . . . . ?
C1 C12 C10 C9 176.6(5) . . . . ?
C1 C2 C11 C6 179.6(4) . . . . ?
C1 C2 C11 C10 0.2(5) . . . . ?
C1 C2 C3 C4 -176.8(5) . . . . ?
C12 N1 C13 C14 -85.4(5) . . . . ?
C12 N1 C13 C18 97.4(4) . . . . ?
C12 C1 C2 C11 -1.8(4) . . . . ?
C12 C1 C2 C3 175.4(5) . . . . ?
C72 C67 C68 C69 -5.1(6) . . . . ?
C72 C67 C68 C86 173.0(4) . . . . ?
C67 N3 C66 C64 -3.4(7) . . . . ?
C67 N3 C66 C55 175.6(3) . . . . ?
C67 C72 C71 C70 0.2(6) . . . . ?
C67 C72 C73 C74 -83.8(5) . . . . ?
C67 C72 C73 C80 146.6(4) . . . . ?
C67 C68 C69 C70 2.6(6) . . . . ?
C67 C68 C86 C93 82.2(5) . . . . ?
C67 C68 C86 C87 -147.8(4) . . . . ?
C75 C74 C79 C78 1.9(8) . . . . ?
C75 C74 C73 C72 -49.5(6) . . . . ?
C75 C74 C73 C80 79.2(5) . . . . ?
C75 C76 C77 C78 -2.3(10) . . . . ?
C46 N2 C1 C12 166.3(3) . . . . ?
C46 N2 C1 C2 -10.9(7) . . . . ?
C46 C47 C48 C49 -1.8(7) . . . . ?
C46 C51 C50 C49 -1.8(7) . . . . ?
C93 C98 C97 C96 2.6(9) . . . . ?
C93 C94 C95 C96 -0.8(8) . . . . ?
C13 N1 C12 C1 179.0(3) . . . . ?
C13 N1 C12 C10 -2.2(7) . . . . ?
C13 C14 C15 C16 2.2(6) . . . . ?
C13 C14 C19 C26 -144.5(4) . . . . ?
C13 C14 C19 C20 84.6(5) . . . . ?
C13 C18 C32 C33 -82.8(5) . . . . ?
C13 C18 C32 C39 148.4(4) . . . . ?
C7 C6 C11 C2 177.5(4) . . . . ?
C7 C6 C11 C10 -3.2(6) . . . . ?
C7 C6 C5 C4 -178.2(5) . . . . ?
C17 C18 C32 C33 97.1(5) . . . . ?
C17 C18 C32 C39 -31.7(5) . . . . ?
C17 C16 C15 C14 -0.5(7) . . . . ?
C64 C63 C62 C61 0.3(8) . . . . ?
C64 C65 C60 C59 178.4(4) . . . . ?
C64 C65 C60 C61 -2.6(7) . . . . ?
C87 C88 C89 C90 1.8(10) . . . . ?
C87 C92 C91 C90 -0.3(12) . . . . ?
C18 C17 C16 O1 178.2(4) . . . . ?
C18 C17 C16 C15 -1.2(7) . . . . ?
C18 C32 C33 C34 139.9(4) . . . . ?
C18 C32 C33 C37 -41.1(6) . . . . ?
C18 C32 C39 C40 119.8(5) . . . . ?
C18 C32 C39 C44 -60.3(5) . . . . ?
C55 N4 C100 C101 -82.6(5) . . . . ?
C55 N4 C100 C105 102.3(5) . . . . ?
C55 C56 C65 C64 -1.0(5) . . . . ?
C55 C56 C65 C60 177.1(4) . . . . ?
C55 C56 C57 C58 -177.2(5) . . . . ?
C52 C51 C50 C49 178.3(5) . . . . ?
C2 C1 C12 N1 -178.1(4) . . . . ?
C2 C1 C12 C10 2.7(4) . . . . ?
C2 C11 C10 C12 1.5(5) . . . . ?
C2 C11 C10 C9 -177.8(4) . . . . ?
C2 C3 C4 C5 -0.6(8) . . . . ?
C70 O2 C99 F4 -169.5(5) . . . . ?
C70 O2 C99 F5 38.3(14) . . . . ?
C70 O2 C99 F6 -62.9(7) . . . . ?
C69 C68 C86 C93 -99.8(5) . . . . ?
C69 C68 C86 C87 30.3(5) . . . . ?
C69 C70 C71 C72 -2.7(7) . . . . ?
C101 C100 C105 C106 177.3(5) . . . . ?
C101 C100 C105 C104 -3.1(7) . . . . ?
C101 C102 C103 C104 -3.3(8) . . . . ?
C101 C102 C103 C108 176.4(5) . . . . ?
C71 C72 C67 N3 -176.8(4) . . . . ?
C71 C72 C67 C68 3.7(6) . . . . ?
C71 C72 C73 C74 96.4(5) . . . . ?
C71 C72 C73 C80 -33.2(5) . . . . ?
C71 C70 C69 C68 1.2(7) . . . . ?
C6 C7 C8 C9 -0.3(8) . . . . ?
C6 C11 C10 C12 -177.8(4) . . . . ?
C6 C11 C10 C9 2.9(7) . . . . ?
C11 C2 C3 C4 0.1(7) . . . . ?
C11 C6 C5 C4 2.6(7) . . . . ?
C63 C64 C66 N3 -2.3(9) . . . . ?
C63 C64 C66 C55 178.7(5) . . . . ?
C63 C64 C65 C56 -178.5(4) . . . . ?
C63 C64 C65 C60 3.4(7) . . . . ?
C63 C62 C61 C60 0.6(8) . . . . ?
C51 C50 C49 C48 3.8(7) . . . . ?
C51 C50 C49 C54 -176.2(5) . . . . ?
C100 N4 C55 C66 172.3(4) . . . . ?
C100 N4 C55 C56 -7.7(8) . . . . ?
C100 C101 C102 C103 0.8(7) . . . . ?
C100 C105 C104 C103 0.4(8) . . . . ?
C79 C74 C75 C76 -1.6(8) . . . . ?
C79 C74 C73 C72 133.3(4) . . . . ?
C79 C74 C73 C80 -98.0(5) . . . . ?
C79 C78 C77 C76 2.8(10) . . . . ?
C32 C39 C44 C43 178.9(5) . . . . ?
C66 N3 C67 C72 94.1(5) . . . . ?
C66 N3 C67 C68 -86.3(5) . . . . ?
C66 C64 C63 C62 177.9(5) . . . . ?
C66 C64 C65 C56 1.4(5) . . . . ?
C66 C64 C65 C60 -176.6(4) . . . . ?
C66 C55 C56 C65 0.2(5) . . . . ?
C66 C55 C56 C57 178.4(5) . . . . ?
C53 C47 C46 N2 7.6(6) . . . . ?
C53 C47 C46 C51 -176.7(4) . . . . ?
C53 C47 C48 C49 178.9(4) . . . . ?
C85 C80 C73 C74 -178.0(4) . . . . ?
C85 C80 C73 C72 -49.2(5) . . . . ?
C85 C80 C81 C82 -1.6(7) . . . . ?
C85 C84 C83 C82 -1.7(9) . . . . ?
C3 C2 C11 C6 1.8(7) . . . . ?
C3 C2 C11 C10 -177.5(4) . . . . ?
C3 C4 C5 C6 -0.8(9) . . . . ?
C86 C93 C98 C97 175.2(5) . . . . ?
C86 C93 C94 C95 -176.0(4) . . . . ?
C86 C68 C69 C70 -175.6(4) . . . . ?
C86 C87 C88 C89 -177.0(5) . . . . ?
C86 C87 C92 C91 175.8(6) . . . . ?
C80 C85 C84 C83 0.1(8) . . . . ?
C80 C81 C82 C83 0.1(8) . . . . ?
C16 O1 C45 F2 60.2(14) . . . . ?
C16 O1 C45 F1 178.6(10) . . . . ?
C16 O1 C45 F3 -58.7(11) . . . . ?
C16 O1 C45A F1A -52(3) . . . . ?
C16 O1 C45A F2A 52(5) . . . . ?
C16 O1 C45A F3A -167(2) . . . . ?
C16 C17 C18 C13 1.1(6) . . . . ?
C16 C17 C18 C32 -178.8(4) . . . . ?
C56 C55 C66 N3 -178.6(4) . . . . ?
C56 C55 C66 C64 0.7(4) . . . . ?
C56 C65 C60 C59 0.5(7) . . . . ?
C56 C65 C60 C61 179.5(4) . . . . ?
C48 C47 C46 N2 -171.6(4) . . . . ?
C48 C47 C46 C51 4.0(7) . . . . ?
C15 C14 C13 N1 -179.4(4) . . . . ?
C15 C14 C13 C18 -2.3(6) . . . . ?
C15 C14 C19 C26 33.2(5) . . . . ?
C15 C14 C19 C20 -97.7(5) . . . . ?
C65 C64 C63 C62 -2.2(7) . . . . ?
C65 C64 C66 N3 177.8(5) . . . . ?
C65 C64 C66 C55 -1.2(4) . . . . ?
C65 C56 C57 C58 0.9(7) . . . . ?
C65 C60 C59 C58 1.1(7) . . . . ?
C65 C60 C61 C62 0.6(7) . . . . ?
C73 C74 C75 C76 -178.9(5) . . . . ?
C73 C74 C79 C78 179.3(5) . . . . ?
C73 C72 C67 N3 3.4(6) . . . . ?
C73 C72 C67 C68 -176.1(4) . . . . ?
C73 C72 C71 C70 -180.0(4) . . . . ?
C73 C80 C81 C82 175.7(4) . . . . ?
C25 C20 C19 C14 50.0(6) . . . . ?
C25 C20 C19 C26 -78.6(6) . . . . ?
C25 C20 C21 C22 0.4(8) . . . . ?
C25 C24 C23 C22 -1.0(11) . . . . ?
C34 C35 C36 C38 1.3(10) . . . . ?
C26 C27 C28 C29 1.9(10) . . . . ?
C26 C31 C30 C29 1.4(12) . . . . ?
C10 C9 C8 C7 -0.1(8) . . . . ?
C105 C104 C103 C102 2.7(8) . . . . ?
C105 C104 C103 C108 -177.0(5) . . . . ?
C37 C38 C36 C35 -0.4(10) . . . . ?
C40 C39 C44 C43 -1.1(8) . . . . ?
C40 C41 C42 C43 -1.9(9) . . . . ?
C33 C32 C39 C40 -9.9(6) . . . . ?
C33 C32 C39 C44 170.1(4) . . . . ?
C33 C34 C35 C36 -1.4(9) . . . . ?
C33 C37 C38 C36 -0.4(8) . . . . ?
C107 C101 C100 N4 5.7(6) . . . . ?
C107 C101 C100 C105 -179.2(4) . . . . ?
C107 C101 C102 C103 -177.5(5) . . . . ?
C84 C85 C80 C73 -175.9(4) . . . . ?
C84 C85 C80 C81 1.5(7) . . . . ?
C84 C83 C82 C81 1.6(8) . . . . ?
C98 C93 C86 C68 -129.4(4) . . . . ?
C98 C93 C86 C87 103.5(5) . . . . ?
C98 C93 C94 C95 2.0(7) . . . . ?
C106 C105 C104 C103 -179.9(5) . . . . ?
C102 C101 C100 N4 -172.6(4) . . . . ?
C102 C101 C100 C105 2.5(7) . . . . ?
C8 C7 C6 C11 1.8(7) . . . . ?
C8 C7 C6 C5 -177.4(5) . . . . ?
C8 C9 C10 C12 179.9(5) . . . . ?
C8 C9 C10 C11 -1.1(7) . . . . ?
C35 C34 C33 C32 179.7(5) . . . . ?
C35 C34 C33 C37 0.7(8) . . . . ?
C39 C32 C33 C34 -90.9(5) . . . . ?
C39 C32 C33 C37 88.0(5) . . . . ?
C39 C40 C41 C42 0.5(8) . . . . ?
C39 C44 C43 C42 -0.2(10) . . . . ?
C59 C60 C61 C62 179.5(5) . . . . ?
C59 C58 C57 C56 0.7(8) . . . . ?
C20 C25 C24 C23 2.0(10) . . . . ?
C20 C21 C22 C23 0.6(9) . . . . ?
C88 C87 C86 C93 -159.2(4) . . . . ?
C88 C87 C86 C68 71.9(5) . . . . ?
C88 C87 C92 C91 0.8(10) . . . . ?
C27 C26 C19 C14 -94.9(6) . . . . ?
C27 C26 C19 C20 36.3(7) . . . . ?
C27 C26 C31 C30 1.8(10) . . . . ?
C27 C28 C29 C30 1.3(12) . . . . ?
C94 C93 C86 C68 48.6(6) . . . . ?
C94 C93 C86 C87 -78.5(5) . . . . ?
C94 C93 C98 C97 -2.9(7) . . . . ?
C5 C6 C11 C2 -3.1(6) . . . . ?
C5 C6 C11 C10 176.1(4) . . . . ?
C57 C56 C65 C64 -179.6(4) . . . . ?
C57 C56 C65 C60 -1.5(7) . . . . ?
C57 C58 C59 C60 -1.7(8) . . . . ?
C19 C14 C13 N1 -1.7(6) . . . . ?
C19 C14 C13 C18 175.4(4) . . . . ?
C19 C14 C15 C16 -175.6(4) . . . . ?
C19 C26 C27 C28 173.2(5) . . . . ?
C19 C26 C31 C30 -175.0(7) . . . . ?
C19 C20 C21 C22 -179.8(5) . . . . ?
C38 C37 C33 C32 -178.7(5) . . . . ?
C38 C37 C33 C34 0.2(7) . . . . ?
C31 C26 C27 C28 -3.4(9) . . . . ?
C31 C26 C19 C14 81.8(6) . . . . ?
C31 C26 C19 C20 -147.0(5) . . . . ?
C21 C20 C19 C14 -129.9(5) . . . . ?
C21 C20 C19 C26 101.6(5) . . . . ?
C28 C29 C30 C31 -3.0(13) . . . . ?
C89 C90 C91 C92 0.4(13) . . . . ?
C44 C43 C42 C41 1.7(10) . . . . ?
C24 C25 C20 C19 178.5(5) . . . . ?
C24 C25 C20 C21 -1.6(8) . . . . ?
C24 C23 C22 C21 -0.2(11) . . . . ?
C61 C60 C59 C58 -177.9(5) . . . . ?
C81 C80 C73 C74 4.7(6) . . . . ?
C81 C80 C73 C72 133.5(4) . . . . ?
C99 O2 C70 C69 -58.2(8) . . . . ?
C99 O2 C70 C71 121.3(6) . . . . ?
C92 C87 C86 C93 25.8(7) . . . . ?
C92 C87 C86 C68 -103.1(6) . . . . ?
C92 C87 C88 C89 -1.6(8) . . . . ?
C41 C40 C39 C32 -179.1(4) . . . . ?
C41 C40 C39 C44 1.0(7) . . . . ?
C95 C96 C97 C98 -1.3(9) . . . . ?
C97 C96 C95 C94 0.3(9) . . . . ?
C91 C90 C89 C88 -1.1(12) . . . . ?
C45 O1 C16 C17 104.5(9) . . . . ?
C45 O1 C16 C15 -76.1(10) . . . . ?
C45A O1 C16 C17 152.9(17) . . . . ?
C45A O1 C16 C15 -27.7(18) . . . . ?

_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 1.330
_oxdiff_exptl_absorpt_empirical_full_min 0.744
#==END
####################################################################### 
# 
# 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_Ni4
_database_code_depnum_ccdc_archive 'CCDC 2126307'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-12-05 deposited with the CCDC.	2022-01-17 downloaded from the CCDC.
;
_audit_creation_date             2020-11-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H41 Br2 F3 N2 Ni O'
_chemical_formula_sum            'C54 H41 Br2 F3 N2 Ni O'
_chemical_formula_weight         1009.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N F Ni Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.5398(3)
_cell_length_b                   12.7052(4)
_cell_length_c                   17.6655(5)
_cell_angle_alpha                78.834(2)
_cell_angle_beta                 79.936(2)
_cell_angle_gamma                80.887(2)
_cell_volume                     2266.03(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12764
_cell_measurement_temperature    169.98(15)
_cell_measurement_theta_max      74.2820
_cell_measurement_theta_min      3.5630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.123
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32655
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.515
_diffrn_reflns_theta_min         2.578
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.98(15)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -102.00 -65.00   0.50    0.14    --  -46.95 147.00  26.00   74
  2  ω   -112.00 -59.00   0.50    0.14    --  -46.95-147.00 -23.00  106
  3  ω    -91.00 -19.00   0.50    0.14    --  -46.95 125.00-139.00  144
  4  ω     33.00  58.00   0.50    0.14    --   46.95-125.00 141.00   50
  5  ω     50.00  76.00   0.50    0.14    --   46.95-147.00 -23.00   52
  6  ω     68.00  93.00   0.50    0.14    --   46.95 147.00  26.00   50
  7  ω    -99.00 -74.00   0.50    0.40    --  -99.00-125.00 141.00   50
  8  ω   -127.00 -73.00   0.50    0.40    --  -99.00 147.00  26.00  108
  9  ω    -84.00 -58.00   0.50    0.40    --  -99.00 125.00-139.00   52
 10  ω   -134.00-104.00   0.50    0.40    --  -99.00-125.00 141.00   60
 11  ω    -64.00 -32.00   0.50    0.40    --  -99.00 147.00  26.00   64
 12  ω     80.00 164.00   0.50    0.40    --  103.25 125.00-139.00  168
 13  ω     67.00  93.00   0.50    0.40    --  103.25-125.00 141.00   52
 14  ω     45.00 127.00   0.50    0.40    --  103.25-147.00 -23.00  164
 15  ω   -119.00 -74.00   0.50    0.14    --  -46.95-125.00 120.00   90
 16  ω    -14.00  26.00   0.50    0.14    --  -46.95  19.00  90.00   80
 17  ω     -2.00  29.00   0.50    0.14    --  -46.95  19.00-180.00   62
 18  ω   -115.00 -75.00   0.50    0.14    --  -46.95-125.00 -90.00   80
 19  ω   -115.00 -25.00   0.50    0.14    --  -46.95 -77.00 150.00  180
 20  ω    -24.00  29.00   0.50    0.14    --   46.95 -19.00   0.00  106
 21  ω   -167.00 -92.00   0.50    0.40    --  -99.00 -15.00 -60.00  150
 22  ω    -57.00 -27.00   0.50    0.40    --  -99.00  61.00  60.00   60
 23  ω   -127.00 -95.00   0.50    0.40    --  -99.00 146.00 108.69   64
 24  ω    -78.00 -52.00   0.50    0.40    --  -99.00 146.00 108.69   52
 25  ω   -168.00 -88.00   0.50    0.40    --  -99.00 -46.00-149.28  160
 26  ω    -55.00 -27.00   0.50    0.40    --  -99.00  61.00  90.00   56
 27  ω   -108.00 -52.00   0.50    0.40    --  -99.00 125.00   0.00  112
 28  ω   -112.00 -71.00   0.50    0.40    --  -99.00 125.00-120.00   82
 29  ω   -161.00-129.00   0.50    0.40    --  -99.00 -46.00-133.67   64
 30  ω    -65.00 -40.00   0.50    0.40    --  -99.00  61.00   0.00   50
 31  ω   -112.00 -86.00   0.50    0.40    --  -99.00 -46.00-133.67   52
 32  ω   -138.00-112.00   0.50    0.40    --  -99.00-147.00 -23.00   52
 33  ω    -69.00 -27.00   0.50    0.40    --  -99.00  77.00  60.00   84
 34  ω     31.00  60.00   0.50    0.40    --  103.25 -94.00-180.00   58
 35  ω     62.00 109.00   0.50    0.40    --  103.25 -77.00 150.00   94
 36  ω     92.00 168.00   0.50    0.40    --  103.25  30.00 150.00  152
 37  ω    123.00 158.00   0.50    0.40    --  103.25   0.00-120.00   70
 38  ω     32.00  82.00   0.50    0.40    --  103.25   0.00-120.00  100
 39  ω     31.00 105.00   0.50    0.40    --  103.25 -94.00 -60.00  148
 40  ω     37.00  64.00   0.50    0.40    --  103.25 -61.00 -90.00   54
 41  ω     33.00  75.00   0.50    0.40    --  103.25 -61.00-180.00   84
 42  ω     44.00  90.00   0.50    0.40    --  103.25 -94.00 150.00   92
 43  ω     74.00 104.00   0.50    0.40    --  103.25 -94.00 -30.00   60
 44  ω     78.00 104.00   0.50    0.40    --  103.25 -94.00-180.00   52
 45  ω     34.00  61.00   0.50    0.40    --  103.25 -61.00 120.00   54
 46  ω     40.00  67.00   0.50    0.40    --  103.25 -94.00 -30.00   54
 47  ω     32.00  85.00   0.50    0.40    --  103.25 -94.00   0.00  106
 48  ω     91.00 169.00   0.50    0.40    --  103.25  45.00  30.00  156
 49  ω     92.00 117.00   0.50    0.40    --  103.25 147.00  26.00   50
;
_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      0.0191562000
_diffrn_orient_matrix_UB_12      0.0125806000
_diffrn_orient_matrix_UB_13      -0.0896212000
_diffrn_orient_matrix_UB_21      -0.1272812000
_diffrn_orient_matrix_UB_22      0.0784558000
_diffrn_orient_matrix_UB_23      -0.0017941000
_diffrn_orient_matrix_UB_31      0.0764360000
_diffrn_orient_matrix_UB_32      0.0960215000
_diffrn_orient_matrix_UB_33      -0.0067116000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7722
_reflns_number_total             8989
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.961
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         8989
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0649P)²+2.4030P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1253
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C32(H32), C19(H19)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C15(H15), C31(H31), C9(H9), C27(H27), C48(H48), C34(H34), C38(H38),
 C50(H50), C30(H30), C44(H44), C40(H40), C8(H8), C3(H3), C29(H29), C28(H28),
 C37(H37), C7(H7), C36(H36), C35(H35), C21(H21), C43(H43), C4(H4), C5(H5),
 C25(H25), C22(H22), C23(H23), C41(H41), C42(H42), C24(H24)
2.c Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C)
;
_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
Br2 Br 0.39353(3) 0.32278(3) 0.14353(2) 0.04800(12) Uani 1 1 d . . . . .
Br1 Br 0.31360(3) 0.29110(3) 0.38103(2) 0.05217(12) Uani 1 1 d . . . . .
Ni1 Ni 0.44069(4) 0.34759(4) 0.26378(3) 0.02990(13) Uani 1 1 d . . . . .
F1 F 0.98973(19) -0.24891(15) 0.40365(13) 0.0521(5) Uani 1 1 d . . . . .
O1 O 0.9458(2) -0.08371(16) 0.34927(12) 0.0376(5) Uani 1 1 d . . . . .
N1 N 0.6346(2) 0.30879(17) 0.27164(12) 0.0246(4) Uani 1 1 d . . . . .
N2 N 0.4866(2) 0.50015(18) 0.23942(13) 0.0280(5) Uani 1 1 d . . . . .
F2 F 0.9092(3) -0.1361(2) 0.47677(14) 0.0938(10) Uani 1 1 d . . . . .
F3 F 0.7909(2) -0.1808(2) 0.4071(2) 0.0995(12) Uani 1 1 d . . . . .
C46 C 0.4069(3) 0.6007(2) 0.21698(16) 0.0276(5) Uani 1 1 d . . . . .
C12 C 0.6917(3) 0.3944(2) 0.25604(14) 0.0257(5) Uani 1 1 d . . . . .
C14 C 0.7618(3) 0.1415(2) 0.23546(15) 0.0265(5) Uani 1 1 d . . . . .
C26 C 0.7224(3) 0.3348(2) 0.43538(15) 0.0297(6) Uani 1 1 d . . . . .
C18 C 0.7273(3) 0.1706(2) 0.37140(15) 0.0267(5) Uani 1 1 d . . . . .
C17 C 0.8060(3) 0.0741(2) 0.39085(16) 0.0307(6) Uani 1 1 d . . . . .
H17 H 0.821602 0.050341 0.441989 0.037 Uiso 1 1 calc R . . . .
C13 C 0.7098(2) 0.2051(2) 0.29268(15) 0.0256(5) Uani 1 1 d . . . . .
C15 C 0.8380(3) 0.0437(2) 0.25747(16) 0.0301(6) Uani 1 1 d . . . . .
H15 H 0.873076 -0.000845 0.220976 0.036 Uiso 1 1 calc R . . . .
C1 C 0.6075(3) 0.5017(2) 0.24143(15) 0.0274(5) Uani 1 1 d . . . . .
C10 C 0.8252(3) 0.4177(2) 0.24774(15) 0.0298(6) Uani 1 1 d . . . . .
C39 C 0.8373(3) 0.2442(2) 0.10040(16) 0.0332(6) Uani 1 1 d . . . . .
C32 C 0.7363(3) 0.1773(2) 0.15129(15) 0.0290(6) Uani 1 1 d . . . . .
H32 H 0.653233 0.224699 0.153276 0.035 Uiso 1 1 calc R . . . .
C47 C 0.4196(3) 0.6491(2) 0.13843(17) 0.0337(6) Uani 1 1 d . . . . .
C19 C 0.6572(3) 0.2367(2) 0.43450(15) 0.0295(6) Uani 1 1 d . . . . .
H19 H 0.570778 0.264697 0.420486 0.035 Uiso 1 1 calc R . . . .
C51 C 0.3195(3) 0.6471(2) 0.27447(17) 0.0342(6) Uani 1 1 d . . . . .
C2 C 0.6901(3) 0.5871(2) 0.23154(16) 0.0333(6) Uani 1 1 d . . . . .
C16 C 0.8609(3) 0.0136(2) 0.33351(16) 0.0292(6) Uani 1 1 d . . . . .
C49 C 0.2540(3) 0.7954(2) 0.17380(19) 0.0382(7) Uani 1 1 d . . . . .
C33 C 0.7183(3) 0.0816(2) 0.11484(16) 0.0313(6) Uani 1 1 d . . . . .
C11 C 0.8176(3) 0.5322(2) 0.23424(16) 0.0330(6) Uani 1 1 d . . . . .
C31 C 0.8555(3) 0.3298(3) 0.43398(17) 0.0359(6) Uani 1 1 d . . . . .
H31 H 0.908587 0.264334 0.431248 0.043 Uiso 1 1 calc R . . . .
C20 C 0.6354(3) 0.1649(2) 0.51482(16) 0.0350(6) Uani 1 1 d . . . . .
C9 C 0.9440(3) 0.3566(3) 0.25077(17) 0.0363(6) Uani 1 1 d . . . . .
H9 H 0.951338 0.281487 0.259992 0.044 Uiso 1 1 calc R . . . .
C27 C 0.6456(3) 0.4342(2) 0.43834(16) 0.0366(7) Uani 1 1 d . . . . .
H27 H 0.556438 0.439407 0.438914 0.044 Uiso 1 1 calc R . . . .
C48 C 0.3418(3) 0.7463(3) 0.11841(18) 0.0378(7) Uani 1 1 d . . . . .
H48 H 0.348722 0.779598 0.066377 0.045 Uiso 1 1 calc R . . . .
C34 C 0.5954(3) 0.0512(3) 0.1236(2) 0.0423(7) Uani 1 1 d . . . . .
H34 H 0.525491 0.088896 0.151218 0.051 Uiso 1 1 calc R . . . .
C38 C 0.8210(3) 0.0229(3) 0.07377(18) 0.0398(7) Uani 1 1 d . . . . .
H38 H 0.904194 0.042420 0.066943 0.048 Uiso 1 1 calc R . . . .
C50 C 0.2449(3) 0.7445(2) 0.25072(19) 0.0393(7) Uani 1 1 d . . . . .
H50 H 0.186481 0.776707 0.288114 0.047 Uiso 1 1 calc R . . . .
C30 C 0.9102(4) 0.4214(3) 0.43660(18) 0.0464(8) Uani 1 1 d . . . . .
H30 H 0.999191 0.416882 0.436254 0.056 Uiso 1 1 calc R . . . .
C44 C 0.9679(3) 0.2251(3) 0.10701(18) 0.0393(7) Uani 1 1 d . . . . .
H44 H 0.996990 0.171071 0.146098 0.047 Uiso 1 1 calc R . . . .
C45 C 0.9071(3) -0.1595(3) 0.4081(2) 0.0452(8) Uani 1 1 d . . . . .
C40 C 0.7952(4) 0.3265(3) 0.0417(2) 0.0487(8) Uani 1 1 d . . . . .
H40 H 0.707427 0.342056 0.037015 0.058 Uiso 1 1 calc R . . . .
C6 C 0.9260(3) 0.5865(3) 0.22660(18) 0.0425(7) Uani 1 1 d . . . . .
C8 C 1.0554(3) 0.4100(3) 0.2396(2) 0.0456(8) Uani 1 1 d . . . . .
H8 H 1.136532 0.368812 0.240138 0.055 Uiso 1 1 calc R . . . .
C53 C 0.5157(4) 0.5998(3) 0.07723(18) 0.0499(9) Uani 1 1 d . . . . .
H53A H 0.602422 0.602896 0.085757 0.075 Uiso 1 1 calc GR . . . .
H53B H 0.502750 0.639380 0.026470 0.075 Uiso 1 1 calc GR . . . .
H53C H 0.503189 0.525787 0.080407 0.075 Uiso 1 1 calc GR . . . .
C3 C 0.6682(4) 0.6979(3) 0.2240(2) 0.0451(8) Uani 1 1 d . . . . .
H3 H 0.585104 0.735217 0.222487 0.054 Uiso 1 1 calc R . . . .
C29 C 0.8326(4) 0.5190(3) 0.4397(2) 0.0535(10) Uani 1 1 d . . . . .
H29 H 0.869189 0.580323 0.441313 0.064 Uiso 1 1 calc R . . . .
C28 C 0.7008(4) 0.5255(3) 0.44045(19) 0.0498(9) Uani 1 1 d . . . . .
H28 H 0.648481 0.591435 0.442366 0.060 Uiso 1 1 calc R . . . .
C37 C 0.8010(4) -0.0644(3) 0.0429(2) 0.0477(8) Uani 1 1 d . . . . .
H37 H 0.870909 -0.103745 0.016395 0.057 Uiso 1 1 calc R . . . .
C7 C 1.0475(3) 0.5204(3) 0.2280(2) 0.0496(9) Uani 1 1 d . . . . .
H7 H 1.123119 0.552496 0.220974 0.059 Uiso 1 1 calc R . . . .
C36 C 0.6783(4) -0.0931(3) 0.0514(2) 0.0528(9) Uani 1 1 d . . . . .
H36 H 0.664997 -0.151257 0.030123 0.063 Uiso 1 1 calc R . . . .
C52 C 0.3107(4) 0.5972(3) 0.35902(19) 0.0566(10) Uani 1 1 d . . . . .
H52A H 0.300577 0.522087 0.365002 0.085 Uiso 1 1 calc GR . . . .
H52B H 0.237282 0.633781 0.388249 0.085 Uiso 1 1 calc GR . . . .
H52C H 0.388661 0.603592 0.377976 0.085 Uiso 1 1 calc GR . . . .
C35 C 0.5756(4) -0.0358(3) 0.0911(2) 0.0518(9) Uani 1 1 d . . . . .
H35 H 0.492494 -0.054920 0.096521 0.062 Uiso 1 1 calc R . . . .
C21 C 0.7313(4) 0.1373(3) 0.5639(2) 0.0516(9) Uani 1 1 d . . . . .
H21 H 0.808984 0.166964 0.549166 0.062 Uiso 1 1 calc R . . . .
C43 C 1.0572(4) 0.2855(3) 0.0559(2) 0.0544(10) Uani 1 1 d . . . . .
H43 H 1.144709 0.272681 0.061495 0.065 Uiso 1 1 calc R . . . .
C54 C 0.1724(4) 0.9018(3) 0.1504(2) 0.0572(10) Uani 1 1 d . . . . .
H54A H 0.228124 0.955458 0.125906 0.086 Uiso 1 1 calc GR . . . .
H54B H 0.119389 0.924298 0.195891 0.086 Uiso 1 1 calc GR . . . .
H54C H 0.117657 0.893231 0.114446 0.086 Uiso 1 1 calc GR . . . .
C4 C 0.7764(4) 0.7530(3) 0.2187(2) 0.0570(10) Uani 1 1 d . . . . .
H4 H 0.762818 0.827808 0.215075 0.068 Uiso 1 1 calc R . . . .
C5 C 0.9002(4) 0.7013(3) 0.2187(2) 0.0552(10) Uani 1 1 d . . . . .
H5 H 0.968624 0.741585 0.213470 0.066 Uiso 1 1 calc R . . . .
C25 C 0.5222(4) 0.1193(4) 0.5384(2) 0.0581(10) Uani 1 1 d . . . . .
H25 H 0.458618 0.134290 0.506022 0.070 Uiso 1 1 calc R . . . .
C22 C 0.7120(4) 0.0665(3) 0.6341(2) 0.0583(10) Uani 1 1 d . . . . .
H22 H 0.777172 0.047403 0.665339 0.070 Uiso 1 1 calc R . . . .
C23 C 0.5956(5) 0.0244(4) 0.6573(2) 0.0647(11) Uani 1 1 d . . . . .
H23 H 0.581455 -0.021924 0.704747 0.078 Uiso 1 1 calc R . . . .
C41 C 0.8854(6) 0.3851(3) -0.0096(2) 0.0702(13) Uani 1 1 d . . . . .
H41 H 0.857239 0.438922 -0.049077 0.084 Uiso 1 1 calc R . . . .
C42 C 1.0142(5) 0.3648(3) -0.0031(2) 0.0685(13) Uani 1 1 d . . . . .
H42 H 1.073259 0.404173 -0.038141 0.082 Uiso 1 1 calc R . . . .
C24 C 0.5008(4) 0.0511(4) 0.6100(3) 0.0750(14) Uani 1 1 d . . . . .
H24 H 0.421942 0.023565 0.625829 0.090 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
Br2 Ni1 2.3531(6) . ?
Br1 Ni1 2.3149(6) . ?
Ni1 N1 2.048(2) . ?
Ni1 N2 2.019(2) . ?
F1 C45 1.324(4) . ?
O1 C16 1.417(3) . ?
O1 C45 1.328(4) . ?
N1 C12 1.286(4) . ?
N1 C13 1.444(3) . ?
N2 C46 1.441(3) . ?
N2 C1 1.284(4) . ?
F2 C45 1.309(5) . ?
F3 C45 1.299(4) . ?
C46 C47 1.397(4) . ?
C46 C51 1.400(4) . ?
C12 C1 1.507(4) . ?
C12 C10 1.460(4) . ?
C14 C13 1.399(4) . ?
C14 C15 1.395(4) . ?
C14 C32 1.526(4) . ?
C26 C19 1.519(4) . ?
C26 C31 1.390(4) . ?
C26 C27 1.393(4) . ?
C18 C17 1.387(4) . ?
C18 C13 1.410(4) . ?
C18 C19 1.540(4) . ?
C17 H17 0.9300 . ?
C17 C16 1.382(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.376(4) . ?
C1 C2 1.462(4) . ?
C10 C11 1.419(4) . ?
C10 C9 1.369(4) . ?
C39 C32 1.524(4) . ?
C39 C44 1.381(5) . ?
C39 C40 1.400(4) . ?
C32 H32 0.9800 . ?
C32 C33 1.532(4) . ?
C47 C48 1.391(4) . ?
C47 C53 1.505(4) . ?
C19 H19 0.9800 . ?
C19 C20 1.533(4) . ?
C51 C50 1.390(4) . ?
C51 C52 1.498(4) . ?
C2 C11 1.417(4) . ?
C2 C3 1.375(4) . ?
C49 C48 1.393(5) . ?
C49 C50 1.381(4) . ?
C49 C54 1.509(4) . ?
C33 C34 1.384(4) . ?
C33 C38 1.391(4) . ?
C11 C6 1.400(4) . ?
C31 H31 0.9300 . ?
C31 C30 1.391(5) . ?
C20 C21 1.405(5) . ?
C20 C25 1.373(5) . ?
C9 H9 0.9300 . ?
C9 C8 1.412(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.387(5) . ?
C48 H48 0.9300 . ?
C34 H34 0.9300 . ?
C34 C35 1.398(5) . ?
C38 H38 0.9300 . ?
C38 C37 1.385(4) . ?
C50 H50 0.9300 . ?
C30 H30 0.9300 . ?
C30 C29 1.377(6) . ?
C44 H44 0.9300 . ?
C44 C43 1.398(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.394(6) . ?
C6 C7 1.417(5) . ?
C6 C5 1.425(5) . ?
C8 H8 0.9300 . ?
C8 C7 1.369(6) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C3 H3 0.9300 . ?
C3 C4 1.410(5) . ?
C29 H29 0.9300 . ?
C29 C28 1.376(6) . ?
C28 H28 0.9300 . ?
C37 H37 0.9300 . ?
C37 C36 1.375(6) . ?
C7 H7 0.9300 . ?
C36 H36 0.9300 . ?
C36 C35 1.370(6) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C35 H35 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.387(5) . ?
C43 H43 0.9300 . ?
C43 C42 1.386(7) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C4 H4 0.9300 . ?
C4 C5 1.364(6) . ?
C5 H5 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.392(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.380(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.373(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.362(7) . ?
C42 H42 0.9300 . ?
C24 H24 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 Ni1 Br2 122.15(2) . . ?
N1 Ni1 Br2 111.87(6) . . ?
N1 Ni1 Br1 111.46(6) . . ?
N2 Ni1 Br2 102.49(7) . . ?
N2 Ni1 Br1 119.25(7) . . ?
N2 Ni1 N1 82.84(9) . . ?
C45 O1 C16 118.6(2) . . ?
C12 N1 Ni1 110.75(17) . . ?
C12 N1 C13 118.9(2) . . ?
C13 N1 Ni1 130.36(17) . . ?
C46 N2 Ni1 129.59(18) . . ?
C1 N2 Ni1 111.49(18) . . ?
C1 N2 C46 118.8(2) . . ?
C47 C46 N2 118.9(2) . . ?
C47 C46 C51 122.1(3) . . ?
C51 C46 N2 119.1(2) . . ?
N1 C12 C1 117.1(2) . . ?
N1 C12 C10 136.0(2) . . ?
C10 C12 C1 106.9(2) . . ?
C13 C14 C32 121.4(2) . . ?
C15 C14 C13 118.1(2) . . ?
C15 C14 C32 120.6(2) . . ?
C31 C26 C19 122.9(3) . . ?
C31 C26 C27 118.3(3) . . ?
C27 C26 C19 118.7(3) . . ?
C17 C18 C13 118.3(2) . . ?
C17 C18 C19 120.9(2) . . ?
C13 C18 C19 120.7(2) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 C18 119.4(3) . . ?
C16 C17 H17 120.3 . . ?
C14 C13 N1 119.7(2) . . ?
C14 C13 C18 121.9(2) . . ?
C18 C13 N1 118.3(2) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.6(3) . . ?
C16 C15 H15 120.2 . . ?
N2 C1 C12 117.6(2) . . ?
N2 C1 C2 134.6(3) . . ?
C2 C1 C12 107.8(2) . . ?
C11 C10 C12 105.8(2) . . ?
C9 C10 C12 135.1(3) . . ?
C9 C10 C11 119.1(3) . . ?
C44 C39 C32 123.7(3) . . ?
C44 C39 C40 118.7(3) . . ?
C40 C39 C32 117.6(3) . . ?
C14 C32 H32 106.5 . . ?
C14 C32 C33 111.8(2) . . ?
C39 C32 C14 113.2(2) . . ?
C39 C32 H32 106.5 . . ?
C39 C32 C33 111.9(2) . . ?
C33 C32 H32 106.5 . . ?
C46 C47 C53 121.7(3) . . ?
C48 C47 C46 117.7(3) . . ?
C48 C47 C53 120.6(3) . . ?
C26 C19 C18 112.8(2) . . ?
C26 C19 H19 106.3 . . ?
C26 C19 C20 113.0(2) . . ?
C18 C19 H19 106.3 . . ?
C20 C19 C18 111.6(2) . . ?
C20 C19 H19 106.3 . . ?
C46 C51 C52 121.7(3) . . ?
C50 C51 C46 117.5(3) . . ?
C50 C51 C52 120.8(3) . . ?
C11 C2 C1 105.1(2) . . ?
C3 C2 C1 134.8(3) . . ?
C3 C2 C11 120.0(3) . . ?
C17 C16 O1 121.9(2) . . ?
C15 C16 O1 115.6(2) . . ?
C15 C16 C17 122.5(3) . . ?
C48 C49 C54 120.8(3) . . ?
C50 C49 C48 118.1(3) . . ?
C50 C49 C54 121.1(3) . . ?
C34 C33 C32 119.0(3) . . ?
C34 C33 C38 118.3(3) . . ?
C38 C33 C32 122.6(3) . . ?
C2 C11 C10 114.2(3) . . ?
C6 C11 C10 123.0(3) . . ?
C6 C11 C2 122.7(3) . . ?
C26 C31 H31 119.6 . . ?
C26 C31 C30 120.7(3) . . ?
C30 C31 H31 119.6 . . ?
C21 C20 C19 122.3(3) . . ?
C25 C20 C19 119.7(3) . . ?
C25 C20 C21 117.8(3) . . ?
C10 C9 H9 120.7 . . ?
C10 C9 C8 118.7(3) . . ?
C8 C9 H9 120.7 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.7(3) . . ?
C28 C27 H27 119.7 . . ?
C47 C48 C49 122.1(3) . . ?
C47 C48 H48 118.9 . . ?
C49 C48 H48 118.9 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.5(3) . . ?
C35 C34 H34 119.7 . . ?
C33 C38 H38 119.6 . . ?
C37 C38 C33 120.8(3) . . ?
C37 C38 H38 119.6 . . ?
C51 C50 H50 118.7 . . ?
C49 C50 C51 122.6(3) . . ?
C49 C50 H50 118.7 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 C31 120.1(3) . . ?
C29 C30 H30 120.0 . . ?
C39 C44 H44 119.5 . . ?
C39 C44 C43 121.1(3) . . ?
C43 C44 H44 119.5 . . ?
F1 C45 O1 108.1(3) . . ?
F2 C45 F1 105.5(3) . . ?
F2 C45 O1 113.5(3) . . ?
F3 C45 F1 108.7(3) . . ?
F3 C45 O1 113.0(3) . . ?
F3 C45 F2 107.5(3) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 C39 119.7(4) . . ?
C41 C40 H40 120.1 . . ?
C11 C6 C7 116.0(3) . . ?
C11 C6 C5 115.9(3) . . ?
C7 C6 C5 128.2(3) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 C9 122.1(3) . . ?
C7 C8 H8 119.0 . . ?
C47 C53 H53A 109.5 . . ?
C47 C53 H53B 109.5 . . ?
C47 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C2 C3 H3 121.2 . . ?
C2 C3 C4 117.6(3) . . ?
C4 C3 H3 121.2 . . ?
C30 C29 H29 120.1 . . ?
C28 C29 C30 119.9(3) . . ?
C28 C29 H29 120.1 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.3(3) . . ?
C29 C28 H28 119.9 . . ?
C38 C37 H37 119.9 . . ?
C36 C37 C38 120.2(3) . . ?
C36 C37 H37 119.9 . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 121.0(3) . . ?
C8 C7 H7 119.5 . . ?
C37 C36 H36 120.1 . . ?
C35 C36 C37 119.9(3) . . ?
C35 C36 H36 120.1 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.2(3) . . ?
C36 C35 H35 119.9 . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.0(3) . . ?
C22 C21 H21 119.5 . . ?
C44 C43 H43 120.3 . . ?
C42 C43 C44 119.5(4) . . ?
C42 C43 H43 120.3 . . ?
C49 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
C49 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C3 C4 H4 118.5 . . ?
C5 C4 C3 122.9(3) . . ?
C5 C4 H4 118.5 . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.8(3) . . ?
C4 C5 H5 119.6 . . ?
C20 C25 H25 119.4 . . ?
C20 C25 C24 121.2(4) . . ?
C24 C25 H25 119.4 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.8(4) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.7(4) . . ?
C24 C23 H23 120.1 . . ?
C40 C41 H41 119.4 . . ?
C42 C41 C40 121.1(4) . . ?
C42 C41 H41 119.4 . . ?
C43 C42 H42 120.0 . . ?
C41 C42 C43 119.9(4) . . ?
C41 C42 H42 120.0 . . ?
C25 C24 H24 119.8 . . ?
C23 C24 C25 120.3(4) . . ?
C23 C24 H24 119.8 . . ?

_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 1.572
_oxdiff_exptl_absorpt_empirical_full_min 0.670
