#------------------------------------------------------------------------------
#$Date: 2022-09-02 04:14:42 +0300 (Fri, 02 Sep 2022) $
#$Revision: 277572 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/54/7245419.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7245419
loop_
_publ_author_name
'Zheng, Yuting'
'Jiang, Shu'
'Liu, Ming'
'Yu, Zhixin'
'Ma, Yanping'
'Solan, Gregory A.'
'Zhang, Wenjuan'
'Liang, Tongling'
'Sun, Wen-Hua'
_publ_section_title
;
 High molecular weight PE elastomers through 4,4-difluorobenzhydryl
 substitution in symmetrical α-diimino-nickel ethylene polymerization
 catalysts
;
_journal_issue                   37
_journal_name_full               'RSC Advances'
_journal_page_first              24037
_journal_page_last               24049
_journal_paper_doi               10.1039/D2RA04321A
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C74 H60 Br2 F8 N2 Ni'
_chemical_formula_sum            'C74 H60 Br2 F8 N2 Ni'
_chemical_formula_weight         1347.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-12-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-03-24 deposited with the CCDC.	2022-08-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.635(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8443(4)
_cell_length_b                   36.4718(12)
_cell_length_c                   16.3540(7)
_cell_measurement_reflns_used    9090
_cell_measurement_temperature    169.99(12)
_cell_measurement_theta_max      74.4830
_cell_measurement_theta_min      4.5610
_cell_volume                     6197.5(4)
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(12)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  28.00   0.50    0.60    --  -46.95  19.00 -60.00  100
  2  ω     -4.00  22.00   0.50    0.60    --  -46.95  85.00  48.00   52
  3  ω    -56.00 -27.00   0.50    8.00    --  -99.00  61.00 -90.00   58
  4  ω    -63.00 -38.00   0.50    8.00    --  -99.00  61.00-120.00   50
  5  ω    -68.00 -43.00   0.50    8.00    --  -99.00  61.00-150.00   50
  6  ω    -22.00  28.00   0.50    0.60    --  -46.95  19.00-180.00  100
  7  ω    -13.00  14.00   0.50    0.60    --   46.95 -85.00 -69.00   54
  8  ω     24.00  62.00   0.50    0.60    --   46.95 -85.00 -69.00   76
  9  ω     32.00 101.00   0.50    8.00    --  103.25-125.00 -90.00  138
 10  ω     32.00  62.00   0.50    8.00    --  103.25 -61.00-120.00   60
 11  ω     32.00 129.00   0.50    8.00    --  103.25 -85.00 -69.00  194
 12  ω     91.00 167.00   0.50    8.00    --  103.25  30.00   0.00  152
 13  ω    128.00 156.00   0.50    8.00    --  103.25  61.00 -30.00   56
 14  ω    103.00 128.00   0.50    8.00    --  103.25  85.00  48.00   50
 15  ω     96.00 123.00   0.50    8.00    --  103.25  61.00 -30.00   54
 16  ω     34.00  72.00   0.50    8.00    --  103.25 -61.00 120.00   76
 17  ω     32.00  70.00   0.50    8.00    --  103.25 -94.00  60.00   76
 18  ω    -26.00  29.00   0.50    0.60    --   46.95 -19.00   0.00  110
 19  ω    -72.00 -14.00   0.50    0.60    --  -46.95  85.00  48.00  116
 20  ω    -59.00 -34.00   0.50    8.00    --  -99.00  61.00 -30.00   50
 21  ω    -68.00 -30.00   0.50    8.00    --  -99.00  61.00  30.00   76
 22  ω    -65.00 -31.00   0.50    8.00    --  -99.00  61.00 150.00   68
 23  ω   -104.00 -77.00   0.50    8.00    --  -99.00  85.00  48.00   54
 24  ω   -112.00 -26.00   0.50    8.00    --  -99.00 125.00  60.00  172
 25  ω   -168.00-126.00   0.50    8.00    --  -99.00 -45.00   0.00   84
 26  ω   -156.00 -85.00   0.50    8.00    --  -99.00 -85.00 -69.00  142
 27  ω   -117.00 -91.00   0.50    0.60    --  -46.95-125.00  60.00   52
 28  ω   -118.00 -75.00   0.50    0.60    --  -46.95-125.00  90.00   86
;
_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      0.0363729000
_diffrn_orient_matrix_UB_12      -0.0368635000
_diffrn_orient_matrix_UB_13      -0.0326893000
_diffrn_orient_matrix_UB_21      -0.0996737000
_diffrn_orient_matrix_UB_22      0.0067555000
_diffrn_orient_matrix_UB_23      -0.0870661000
_diffrn_orient_matrix_UB_31      0.1035612000
_diffrn_orient_matrix_UB_32      0.0194590000
_diffrn_orient_matrix_UB_33      -0.0319880000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1023
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            46177
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.662
_diffrn_reflns_theta_min         2.423
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.542
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54450
_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_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_description       block
_exptl_crystal_F_000             2752
_refine_diff_density_max         3.391
_refine_diff_density_min         -1.221
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     790
_refine_ls_number_reflns         12209
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1634
_refine_ls_R_factor_gt           0.1343
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1987P)²+104.6350P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3939
_refine_ls_wR_factor_ref         0.4189
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8462
_reflns_number_total             12209
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ra04321a2.cif
_cod_data_source_block           Ni1
_cod_database_code               7245419
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_usercomment     'C H N O Ni Br F'
_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.
;
_reflns_odcompleteness_completeness 99.45
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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:
 C27(H27), C47(H47), C12(H12), C62(H62), C7(H7), C42(H42)
2.b Aromatic/amide H refined with riding coordinates:
 C29(H29), C64(H64), C25(H25), C45(H45), C10(H10), C60(H60), C52(H52),
 C39(H39), C33(H33), C53(H53), C36(H36), C35(H35), C59(H59), C30(H30), C65(H65),
  C49(H49), C68(H68), C50(H50), C24(H24), C38(H38), C74(H74), C18(H18),
 C71(H71), C55(H55), C58(H58), C32(H32), C20(H20), C14(H14), C70(H70), C67(H67),
  C23(H23), C17(H17), C15(H15), C56(H56), C21(H21), C73(H73)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C1(H1A,H1B,H1C), C44(H44A,H44B,H44C), C8(H8A,H8B,H8C),
 C43(H43A,H43B,H43C), C9(H9A,H9B,H9C)
;
_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 1.794
_oxdiff_exptl_absorpt_empirical_full_min 0.479
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'
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 0.89723(12) 0.24436(4) 0.58588(8) 0.0570(4) Uani 1 1 d . . . . .
Br2 Br 0.56004(16) 0.26036(4) 0.64702(9) 0.0649(4) Uani 1 1 d . . . . .
Ni1 Ni 0.67350(18) 0.25020(5) 0.54810(11) 0.0431(5) Uani 1 1 d . . . . .
F5 F 1.1688(7) 0.0738(2) 0.6585(5) 0.0677(19) Uani 1 1 d . . . . .
F1 F 0.1212(7) 0.3378(2) 0.1796(5) 0.072(2) Uani 1 1 d . . . . .
F2 F 0.3894(8) 0.4229(2) 0.7611(5) 0.0682(19) Uani 1 1 d . . . . .
F7 F 0.0125(7) -0.0067(2) 0.3762(5) 0.0663(19) Uani 1 1 d . . . . .
F4 F 1.1503(8) 0.4626(3) 0.8195(5) 0.085(3) Uani 1 1 d . . . . .
N2 N 0.5723(8) 0.2159(2) 0.4570(5) 0.0369(17) Uani 1 1 d . . . . .
F8 F 0.6315(9) 0.0542(2) 0.8896(5) 0.081(2) Uani 1 1 d . . . . .
N1 N 0.6445(8) 0.2842(2) 0.4478(5) 0.0392(18) Uani 1 1 d . . . . .
F6 F 0.7323(10) 0.1863(3) 0.1144(5) 0.092(3) Uani 1 1 d . . . . .
F3 F 0.4356(8) 0.5282(3) 0.3480(6) 0.086(3) Uani 1 1 d . . . . .
C61 C 0.6380(9) 0.1517(3) 0.4761(6) 0.037(2) Uani 1 1 d . . . . .
C41 C 0.4222(9) 0.1683(3) 0.4792(6) 0.037(2) Uani 1 1 d . . . . .
C5 C 0.6932(9) 0.3209(3) 0.4528(6) 0.037(2) Uani 1 1 d . . . . .
C46 C 0.4959(9) 0.1050(3) 0.5028(6) 0.038(2) Uani 1 1 d . . . . .
C40 C 0.5435(9) 0.1782(3) 0.4690(6) 0.037(2) Uani 1 1 d . . . . .
C29 C 0.5509(10) 0.3623(3) 0.6500(7) 0.044(2) Uani 1 1 d . . . . .
H29 H 0.624159 0.347613 0.661929 0.053 Uiso 1 1 calc R U . . .
C3 C 0.5786(9) 0.2697(3) 0.3769(6) 0.0355(19) Uani 1 1 d . . . . .
C26 C 0.6299(10) 0.3487(3) 0.4862(6) 0.039(2) Uani 1 1 d . . . . .
C27 C 0.4991(9) 0.3401(3) 0.4989(6) 0.037(2) Uani 1 1 d . . . . .
H27 H 0.503956 0.314891 0.520346 0.044 Uiso 1 1 calc R U . . .
C64 C 0.9178(10) 0.1421(3) 0.5992(7) 0.048(2) Uani 1 1 d . . . . .
H64 H 0.878941 0.159580 0.625172 0.058 Uiso 1 1 calc R U . . .
C25 C 0.6789(10) 0.3833(3) 0.4951(6) 0.041(2) Uani 1 1 d . . . . .
H25 H 0.636376 0.401678 0.515687 0.050 Uiso 1 1 calc R U . . .
C4 C 0.5362(10) 0.2309(3) 0.3802(6) 0.038(2) Uani 1 1 d . . . . .
C34 C 0.3964(9) 0.3404(3) 0.4133(6) 0.040(2) Uani 1 1 d . . . . .
C45 C 0.4026(10) 0.1316(3) 0.4953(7) 0.042(2) Uani 1 1 d . . . . .
H45 H 0.323064 0.124740 0.501225 0.050 Uiso 1 1 calc R U . . .
C19 C 0.9268(10) 0.4388(3) 0.5763(7) 0.042(2) Uani 1 1 d . . . . .
C48 C 0.3530(10) 0.0474(3) 0.4890(6) 0.039(2) Uani 1 1 d . . . . .
C10 C 0.8542(10) 0.3641(3) 0.4430(7) 0.043(2) Uani 1 1 d . . . . .
H10 H 0.930398 0.369630 0.430321 0.052 Uiso 1 1 calc R U . . .
C60 C 0.6148(9) 0.1161(3) 0.4916(7) 0.042(2) Uani 1 1 d . . . . .
H60 H 0.678651 0.098692 0.494842 0.050 Uiso 1 1 calc R U . . .
C63 C 0.8780(9) 0.1385(3) 0.5115(6) 0.039(2) Uani 1 1 d . . . . .
C6 C 0.8067(10) 0.3284(3) 0.4303(6) 0.042(2) Uani 1 1 d . . . . .
C28 C 0.4689(9) 0.3642(3) 0.5661(6) 0.039(2) Uani 1 1 d . . . . .
C11 C 0.7914(11) 0.3918(3) 0.4741(7) 0.044(2) Uani 1 1 d . . . . .
C54 C 0.5245(9) 0.0630(3) 0.6271(6) 0.039(2) Uani 1 1 d . . . . .
C52 C 0.1658(12) 0.0374(3) 0.3671(7) 0.051(3) Uani 1 1 d . . . . .
H52 H 0.117711 0.043086 0.311728 0.061 Uiso 1 1 calc R U . . .
C69 C 0.7574(10) 0.1682(3) 0.3675(7) 0.043(2) Uani 1 1 d . . . . .
C13 C 0.7396(10) 0.4587(3) 0.4502(7) 0.046(2) Uani 1 1 d . . . . .
C47 C 0.4831(9) 0.0655(3) 0.5285(7) 0.041(2) Uani 1 1 d . . . . .
H47 H 0.546393 0.051378 0.509219 0.049 Uiso 1 1 calc R U . . .
C39 C 0.3852(10) 0.3690(3) 0.3562(7) 0.045(2) Uani 1 1 d . . . . .
H39 H 0.440647 0.388908 0.370430 0.054 Uiso 1 1 calc R U . . .
C33 C 0.3593(10) 0.3859(3) 0.5512(8) 0.047(2) Uani 1 1 d . . . . .
H33 H 0.302971 0.387176 0.496377 0.056 Uiso 1 1 calc R U . . .
C53 C 0.2795(11) 0.0558(3) 0.4065(7) 0.045(2) Uani 1 1 d . . . . .
H53 H 0.307369 0.074229 0.376771 0.054 Uiso 1 1 calc R U . . .
C36 C 0.2202(10) 0.3096(4) 0.3114(8) 0.053(3) Uani 1 1 d . . . . .
H36 H 0.164248 0.289803 0.296577 0.064 Uiso 1 1 calc R U . . .
C35 C 0.3125(10) 0.3107(3) 0.3897(7) 0.045(2) Uani 1 1 d . . . . .
H35 H 0.318991 0.291189 0.427338 0.054 Uiso 1 1 calc R U . . .
C59 C 0.4660(10) 0.0840(3) 0.6759(7) 0.046(2) Uani 1 1 d . . . . .
H59 H 0.403049 0.100760 0.648769 0.055 Uiso 1 1 calc R U . . .
C12 C 0.8476(11) 0.4305(3) 0.4855(7) 0.046(2) Uani 1 1 d . . . . .
H12 H 0.906157 0.432115 0.449832 0.055 Uiso 1 1 calc R U . . .
C30 C 0.5232(11) 0.3822(3) 0.7155(7) 0.048(2) Uani 1 1 d . . . . .
H30 H 0.577925 0.380997 0.770772 0.058 Uiso 1 1 calc R U . . .
C65 C 1.0155(11) 0.1201(3) 0.6496(7) 0.049(2) Uani 1 1 d . . . . .
H65 H 1.039511 0.121871 0.708764 0.058 Uiso 1 1 calc R U . . .
C62 C 0.7687(9) 0.1631(3) 0.4624(6) 0.039(2) Uani 1 1 d . . . . .
H62 H 0.787925 0.187481 0.488079 0.047 Uiso 1 1 calc R U . . .
C49 C 0.3075(11) 0.0207(3) 0.5321(7) 0.047(2) Uani 1 1 d . . . . .
H49 H 0.353937 0.015243 0.588020 0.057 Uiso 1 1 calc R U . . .
C68 C 0.9406(11) 0.1139(3) 0.4746(8) 0.050(3) Uani 1 1 d . . . . .
H68 H 0.916997 0.111991 0.415432 0.060 Uiso 1 1 calc R U . . .
C50 C 0.1937(11) 0.0015(3) 0.4948(7) 0.049(3) Uani 1 1 d . . . . .
H50 H 0.164404 -0.016834 0.524171 0.059 Uiso 1 1 calc R U . . .
C24 C 1.0321(11) 0.4616(3) 0.5912(8) 0.051(3) Uani 1 1 d . . . . .
H24 H 1.052700 0.471582 0.544512 0.061 Uiso 1 1 calc R U . . .
C38 C 0.2906(11) 0.3681(3) 0.2765(7) 0.051(3) Uani 1 1 d . . . . .
H38 H 0.281672 0.387596 0.238524 0.061 Uiso 1 1 calc R U . . .
C2 C 0.4567(11) 0.2127(3) 0.3024(7) 0.047(2) Uani 1 1 d . . . . .
H2A H 0.447471 0.187231 0.314048 0.070 Uiso 1 1 calc R U . . .
H2B H 0.497403 0.215076 0.257752 0.070 Uiso 1 1 calc R U . . .
H2C H 0.373276 0.224042 0.284881 0.070 Uiso 1 1 calc R U . . .
C74 C 0.8264(11) 0.1961(3) 0.3444(8) 0.051(3) Uani 1 1 d . . . . .
H74 H 0.878386 0.211067 0.386431 0.062 Uiso 1 1 calc R U . . .
C18 C 0.7152(11) 0.4876(3) 0.4950(8) 0.052(3) Uani 1 1 d . . . . .
H18 H 0.767837 0.491350 0.550236 0.062 Uiso 1 1 calc R U . . .
C71 C 0.6725(12) 0.1519(4) 0.2199(8) 0.065(4) Uani 1 1 d . . . . .
H71 H 0.620141 0.137149 0.177552 0.078 Uiso 1 1 calc R U . . .
C31 C 0.4145(11) 0.4035(3) 0.6975(7) 0.049(2) Uani 1 1 d . . . . .
C7 C 0.8746(12) 0.3010(3) 0.3895(8) 0.052(3) Uani 1 1 d . . . . .
H7 H 0.831981 0.277207 0.388154 0.062 Uiso 1 1 calc R U . . .
C37 C 0.2127(11) 0.3383(4) 0.2563(7) 0.054(3) Uani 1 1 d . . . . .
C51 C 0.1275(11) 0.0109(3) 0.4129(8) 0.052(3) Uani 1 1 d . . . . .
C55 C 0.6220(11) 0.0386(3) 0.6696(8) 0.053(3) Uani 1 1 d . . . . .
H55 H 0.662866 0.024308 0.638032 0.064 Uiso 1 1 calc R U . . .
C42 C 0.3166(10) 0.1959(3) 0.4754(8) 0.046(2) Uani 1 1 d . . . . .
H42 H 0.349869 0.220398 0.468722 0.055 Uiso 1 1 calc R U . . .
C58 C 0.4984(13) 0.0806(3) 0.7641(8) 0.057(3) Uani 1 1 d . . . . .
H58 H 0.455960 0.094125 0.796096 0.068 Uiso 1 1 calc R U . . .
C72 C 0.7411(14) 0.1799(4) 0.1995(7) 0.063(4) Uani 1 1 d . . . . .
C1 C 0.5484(12) 0.2884(3) 0.2941(7) 0.050(3) Uani 1 1 d . . . . .
H1A H 0.575896 0.313513 0.302445 0.074 Uiso 1 1 calc R U . . .
H1B H 0.457279 0.287557 0.267334 0.074 Uiso 1 1 calc R U . . .
H1C H 0.592364 0.276433 0.258230 0.074 Uiso 1 1 calc R U . . .
C32 C 0.3323(11) 0.4059(3) 0.6170(8) 0.054(3) Uani 1 1 d . . . . .
H32 H 0.259306 0.420546 0.606114 0.065 Uiso 1 1 calc R U . . .
C20 C 0.8943(13) 0.4255(4) 0.6464(8) 0.060(3) Uani 1 1 d . . . . .
H20 H 0.821761 0.410849 0.638839 0.072 Uiso 1 1 calc R U . . .
C22 C 1.0744(13) 0.4559(4) 0.7383(9) 0.061(3) Uani 1 1 d . . . . .
C14 C 0.6622(14) 0.4542(4) 0.3656(8) 0.060(3) Uani 1 1 d . . . . .
H14 H 0.680333 0.435255 0.332682 0.072 Uiso 1 1 calc R U . . .
C57 C 0.5952(12) 0.0568(4) 0.8020(7) 0.056(3) Uani 1 1 d . . . . .
C70 C 0.6821(12) 0.1457(4) 0.3044(7) 0.056(3) Uani 1 1 d . . . . .
H70 H 0.637419 0.126313 0.319400 0.067 Uiso 1 1 calc R U . . .
C67 C 1.0380(12) 0.0919(3) 0.5228(8) 0.055(3) Uani 1 1 d . . . . .
H67 H 1.077671 0.074721 0.496620 0.066 Uiso 1 1 calc R U . . .
C66 C 1.0752(11) 0.0957(3) 0.6098(9) 0.054(3) Uani 1 1 d . . . . .
C23 C 1.1087(12) 0.4703(3) 0.6719(9) 0.062(3) Uani 1 1 d . . . . .
H23 H 1.180539 0.485328 0.680187 0.075 Uiso 1 1 calc R U . . .
C44 C 0.1986(12) 0.1891(4) 0.4007(9) 0.063(3) Uani 1 1 d . . . . .
H44A H 0.220227 0.192382 0.348211 0.095 Uiso 1 1 calc R U . . .
H44B H 0.131978 0.206023 0.403011 0.095 Uiso 1 1 calc R U . . .
H44C H 0.168829 0.164442 0.403569 0.095 Uiso 1 1 calc R U . . .
C8 C 0.8675(13) 0.3115(4) 0.2980(8) 0.061(3) Uani 1 1 d . . . . .
H8A H 0.779571 0.316183 0.266585 0.091 Uiso 1 1 calc R U . . .
H8B H 0.900713 0.291867 0.271574 0.091 Uiso 1 1 calc R U . . .
H8C H 0.917774 0.333245 0.298390 0.091 Uiso 1 1 calc R U . . .
C17 C 0.6138(12) 0.5119(4) 0.4615(8) 0.057(3) Uani 1 1 d . . . . .
H17 H 0.598300 0.531616 0.493299 0.069 Uiso 1 1 calc R U . . .
C43 C 0.2751(13) 0.1955(4) 0.5588(9) 0.063(3) Uani 1 1 d . . . . .
H43A H 0.223135 0.174291 0.559262 0.094 Uiso 1 1 calc R U . . .
H43B H 0.226404 0.217259 0.561389 0.094 Uiso 1 1 calc R U . . .
H43C H 0.350269 0.194838 0.607160 0.094 Uiso 1 1 calc R U . . .
C16 C 0.5382(13) 0.5056(4) 0.3801(9) 0.065(4) Uani 1 1 d . . . . .
C15 C 0.5596(15) 0.4773(4) 0.3305(9) 0.073(4) Uani 1 1 d . . . . .
H15 H 0.506923 0.473851 0.275136 0.088 Uiso 1 1 calc R U . . .
C56 C 0.6583(13) 0.0353(4) 0.7576(8) 0.060(3) Uani 1 1 d . . . . .
H56 H 0.722994 0.019154 0.785718 0.072 Uiso 1 1 calc R U . . .
C21 C 0.9703(14) 0.4340(4) 0.7285(9) 0.070(4) Uani 1 1 d . . . . .
H21 H 0.949726 0.424779 0.775997 0.084 Uiso 1 1 calc R U . . .
C73 C 0.8195(13) 0.2024(4) 0.2587(9) 0.063(3) Uani 1 1 d . . . . .
H73 H 0.866238 0.221127 0.242864 0.076 Uiso 1 1 calc R U . . .
C9 C 1.0161(12) 0.2966(4) 0.4416(9) 0.064(3) Uani 1 1 d . . . . .
H9A H 1.065668 0.316420 0.428446 0.095 Uiso 1 1 calc R U . . .
H9B H 1.048495 0.273729 0.427527 0.095 Uiso 1 1 calc R U . . .
H9C H 1.022516 0.297084 0.501358 0.095 Uiso 1 1 calc R U . . .
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'
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 123.15(9) . . ?
N2 Ni1 Br1 116.4(2) . . ?
N2 Ni1 Br2 109.2(2) . . ?
N1 Ni1 Br1 100.4(3) . . ?
N1 Ni1 Br2 118.6(2) . . ?
N1 Ni1 N2 81.7(3) . . ?
C40 N2 Ni1 126.0(6) . . ?
C4 N2 Ni1 113.3(6) . . ?
C4 N2 C40 120.7(8) . . ?
C5 N1 Ni1 124.2(6) . . ?
C3 N1 Ni1 113.4(7) . . ?
C3 N1 C5 122.4(8) . . ?
C40 C61 C62 119.0(9) . . ?
C60 C61 C40 120.5(9) . . ?
C60 C61 C62 120.4(8) . . ?
C40 C41 C42 122.8(9) . . ?
C45 C41 C40 117.6(9) . . ?
C45 C41 C42 119.6(9) . . ?
C26 C5 N1 118.6(8) . . ?
C6 C5 N1 120.1(9) . . ?
C6 C5 C26 121.2(9) . . ?
C45 C46 C60 117.2(9) . . ?
C45 C46 C47 124.7(9) . . ?
C60 C46 C47 117.9(8) . . ?
C61 C40 N2 119.5(9) . . ?
C61 C40 C41 120.0(9) . . ?
C41 C40 N2 120.3(8) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C30 C29 C28 120.5(10) . . ?
N1 C3 C4 117.0(8) . . ?
N1 C3 C1 124.0(9) . . ?
C4 C3 C1 119.0(8) . . ?
C5 C26 C27 118.5(8) . . ?
C25 C26 C5 119.1(9) . . ?
C25 C26 C27 121.8(9) . . ?
C26 C27 H27 106.6 . . ?
C34 C27 C26 109.8(8) . . ?
C34 C27 H27 106.6 . . ?
C28 C27 C26 112.5(8) . . ?
C28 C27 H27 106.6 . . ?
C28 C27 C34 114.3(8) . . ?
C63 C64 H64 119.5 . . ?
C63 C64 C65 121.1(10) . . ?
C65 C64 H64 119.5 . . ?
C26 C25 H25 119.3 . . ?
C26 C25 C11 121.4(10) . . ?
C11 C25 H25 119.3 . . ?
N2 C4 C3 114.6(8) . . ?
N2 C4 C2 125.0(9) . . ?
C3 C4 C2 120.3(8) . . ?
C39 C34 C27 121.8(9) . . ?
C39 C34 C35 118.3(10) . . ?
C35 C34 C27 119.9(9) . . ?
C41 C45 H45 118.5 . . ?
C46 C45 C41 123.0(9) . . ?
C46 C45 H45 118.5 . . ?
C24 C19 C12 120.3(10) . . ?
C24 C19 C20 117.5(11) . . ?
C20 C19 C12 122.2(10) . . ?
C53 C48 C47 121.2(9) . . ?
C49 C48 C47 121.0(9) . . ?
C49 C48 C53 117.7(10) . . ?
C6 C10 H10 118.9 . . ?
C6 C10 C11 122.2(9) . . ?
C11 C10 H10 118.9 . . ?
C61 C60 C46 121.5(9) . . ?
C61 C60 H60 119.2 . . ?
C46 C60 H60 119.2 . . ?
C64 C63 C62 117.2(9) . . ?
C68 C63 C64 118.4(10) . . ?
C68 C63 C62 124.4(9) . . ?
C5 C6 C7 124.1(9) . . ?
C10 C6 C5 117.1(9) . . ?
C10 C6 C7 118.7(9) . . ?
C29 C28 C27 118.1(9) . . ?
C33 C28 C29 118.0(10) . . ?
C33 C28 C27 123.7(9) . . ?
C25 C11 C10 118.9(10) . . ?
C25 C11 C12 121.4(10) . . ?
C10 C11 C12 119.7(9) . . ?
C59 C54 C47 121.6(9) . . ?
C59 C54 C55 118.0(10) . . ?
C55 C54 C47 120.3(10) . . ?
C53 C52 H52 121.4 . . ?
C51 C52 H52 121.4 . . ?
C51 C52 C53 117.3(11) . . ?
C74 C69 C62 118.2(10) . . ?
C74 C69 C70 118.9(10) . . ?
C70 C69 C62 122.9(10) . . ?
C18 C13 C12 124.2(10) . . ?
C18 C13 C14 118.1(11) . . ?
C14 C13 C12 117.7(11) . . ?
C46 C47 C48 116.2(8) . . ?
C46 C47 C54 108.8(8) . . ?
C46 C47 H47 106.4 . . ?
C48 C47 C54 111.9(8) . . ?
C48 C47 H47 106.4 . . ?
C54 C47 H47 106.4 . . ?
C34 C39 H39 119.7 . . ?
C34 C39 C38 120.6(10) . . ?
C38 C39 H39 119.7 . . ?
C28 C33 H33 119.4 . . ?
C28 C33 C32 121.2(11) . . ?
C32 C33 H33 119.4 . . ?
C48 C53 H53 119.0 . . ?
C52 C53 C48 122.0(10) . . ?
C52 C53 H53 119.0 . . ?
C35 C36 H36 120.6 . . ?
C37 C36 H36 120.6 . . ?
C37 C36 C35 118.7(11) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 C34 121.4(10) . . ?
C36 C35 H35 119.3 . . ?
C54 C59 H59 119.0 . . ?
C58 C59 C54 122.0(10) . . ?
C58 C59 H59 119.0 . . ?
C19 C12 C13 112.8(9) . . ?
C19 C12 H12 106.7 . . ?
C11 C12 C19 113.6(9) . . ?
C11 C12 C13 109.8(9) . . ?
C11 C12 H12 106.7 . . ?
C13 C12 H12 106.7 . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.4(10) . . ?
C31 C30 H30 120.3 . . ?
C64 C65 H65 120.8 . . ?
C66 C65 C64 118.4(11) . . ?
C66 C65 H65 120.8 . . ?
C61 C62 H62 105.7 . . ?
C63 C62 C61 111.9(8) . . ?
C63 C62 C69 115.5(8) . . ?
C63 C62 H62 105.7 . . ?
C69 C62 C61 111.5(8) . . ?
C69 C62 H62 105.7 . . ?
C48 C49 H49 118.9 . . ?
C48 C49 C50 122.2(10) . . ?
C50 C49 H49 118.9 . . ?
C63 C68 H68 119.1 . . ?
C63 C68 C67 121.7(11) . . ?
C67 C68 H68 119.1 . . ?
C49 C50 H50 121.6 . . ?
C51 C50 C49 116.9(10) . . ?
C51 C50 H50 121.6 . . ?
C19 C24 H24 118.3 . . ?
C19 C24 C23 123.4(12) . . ?
C23 C24 H24 118.3 . . ?
C39 C38 H38 120.7 . . ?
C37 C38 C39 118.6(10) . . ?
C37 C38 H38 120.7 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C69 C74 H74 119.4 . . ?
C69 C74 C73 121.1(12) . . ?
C73 C74 H74 119.4 . . ?
C13 C18 H18 118.8 . . ?
C13 C18 C17 122.4(11) . . ?
C17 C18 H18 118.8 . . ?
C72 C71 H71 120.7 . . ?
C72 C71 C70 118.6(13) . . ?
C70 C71 H71 120.7 . . ?
F2 C31 C30 118.9(11) . . ?
F2 C31 C32 119.4(11) . . ?
C32 C31 C30 121.7(10) . . ?
C6 C7 H7 108.1 . . ?
C6 C7 C8 111.9(10) . . ?
C6 C7 C9 111.1(10) . . ?
C8 C7 H7 108.1 . . ?
C8 C7 C9 109.4(10) . . ?
C9 C7 H7 108.1 . . ?
F1 C37 C36 119.3(11) . . ?
C38 C37 F1 118.3(11) . . ?
C38 C37 C36 122.4(10) . . ?
C52 C51 F7 118.1(11) . . ?
C52 C51 C50 124.0(11) . . ?
C50 C51 F7 117.8(11) . . ?
C54 C55 H55 119.4 . . ?
C56 C55 C54 121.2(11) . . ?
C56 C55 H55 119.4 . . ?
C41 C42 H42 108.3 . . ?
C41 C42 C44 112.2(10) . . ?
C41 C42 C43 111.3(9) . . ?
C44 C42 H42 108.3 . . ?
C44 C42 C43 108.4(10) . . ?
C43 C42 H42 108.3 . . ?
C59 C58 H58 121.3 . . ?
C57 C58 C59 117.3(11) . . ?
C57 C58 H58 121.3 . . ?
C71 C72 F6 119.1(13) . . ?
C71 C72 C73 123.5(11) . . ?
C73 C72 F6 117.4(13) . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C33 C32 H32 120.4 . . ?
C31 C32 C33 119.1(11) . . ?
C31 C32 H32 120.4 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0(12) . . ?
C21 C20 H20 120.0 . . ?
C23 C22 F4 118.9(12) . . ?
C21 C22 F4 117.9(14) . . ?
C21 C22 C23 123.2(12) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.2(13) . . ?
C15 C14 H14 119.4 . . ?
F8 C57 C58 117.9(12) . . ?
F8 C57 C56 118.3(11) . . ?
C58 C57 C56 123.8(11) . . ?
C69 C70 C71 120.8(13) . . ?
C69 C70 H70 119.6 . . ?
C71 C70 H70 119.6 . . ?
C68 C67 H67 120.6 . . ?
C66 C67 C68 118.9(11) . . ?
C66 C67 H67 120.6 . . ?
F5 C66 C65 118.6(12) . . ?
F5 C66 C67 119.9(11) . . ?
C67 C66 C65 121.4(11) . . ?
C24 C23 H23 121.6 . . ?
C22 C23 C24 116.7(12) . . ?
C22 C23 H23 121.6 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C18 C17 H17 121.3 . . ?
C16 C17 C18 117.4(13) . . ?
C16 C17 H17 121.3 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
F3 C16 C17 118.0(14) . . ?
F3 C16 C15 118.9(13) . . ?
C15 C16 C17 123.1(13) . . ?
C14 C15 H15 121.2 . . ?
C16 C15 C14 117.7(12) . . ?
C16 C15 H15 121.2 . . ?
C55 C56 H56 121.2 . . ?
C57 C56 C55 117.6(10) . . ?
C57 C56 H56 121.2 . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119.1(14) . . ?
C22 C21 H21 120.4 . . ?
C74 C73 H73 121.5 . . ?
C72 C73 C74 117.1(12) . . ?
C72 C73 H73 121.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
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 2.336(2) . ?
Br2 Ni1 2.326(2) . ?
Ni1 N2 2.014(8) . ?
Ni1 N1 2.009(9) . ?
F5 C66 1.355(13) . ?
F1 C37 1.358(12) . ?
F2 C31 1.349(13) . ?
F7 C51 1.376(13) . ?
F4 C22 1.370(14) . ?
N2 C40 1.435(12) . ?
N2 C4 1.323(12) . ?
F8 C57 1.375(13) . ?
N1 C5 1.433(12) . ?
N1 C3 1.288(13) . ?
F6 C72 1.387(13) . ?
F3 C16 1.363(16) . ?
C61 C40 1.387(14) . ?
C61 C60 1.362(14) . ?
C61 C62 1.554(14) . ?
C41 C40 1.419(14) . ?
C41 C45 1.390(14) . ?
C41 C42 1.513(14) . ?
C5 C26 1.418(14) . ?
C5 C6 1.409(14) . ?
C46 C45 1.384(14) . ?
C46 C60 1.413(14) . ?
C46 C47 1.515(14) . ?
C29 H29 0.9300 . ?
C29 C28 1.407(14) . ?
C29 C30 1.396(16) . ?
C3 C4 1.493(14) . ?
C3 C1 1.468(14) . ?
C26 C27 1.524(14) . ?
C26 C25 1.360(14) . ?
C27 H27 0.9800 . ?
C27 C34 1.519(14) . ?
C27 C28 1.513(14) . ?
C64 H64 0.9300 . ?
C64 C63 1.381(15) . ?
C64 C65 1.397(15) . ?
C25 H25 0.9300 . ?
C25 C11 1.394(15) . ?
C4 C2 1.474(14) . ?
C34 C39 1.382(15) . ?
C34 C35 1.396(15) . ?
C45 H45 0.9300 . ?
C19 C12 1.518(14) . ?
C19 C24 1.374(15) . ?
C19 C20 1.381(17) . ?
C48 C47 1.525(14) . ?
C48 C53 1.391(14) . ?
C48 C49 1.373(15) . ?
C10 H10 0.9300 . ?
C10 C6 1.393(15) . ?
C10 C11 1.391(15) . ?
C60 H60 0.9300 . ?
C63 C62 1.519(14) . ?
C63 C68 1.365(15) . ?
C6 C7 1.507(15) . ?
C28 C33 1.391(14) . ?
C11 C12 1.527(14) . ?
C54 C47 1.549(14) . ?
C54 C59 1.382(15) . ?
C54 C55 1.406(14) . ?
C52 H52 0.9300 . ?
C52 C53 1.389(16) . ?
C52 C51 1.360(17) . ?
C69 C62 1.533(14) . ?
C69 C74 1.381(16) . ?
C69 C70 1.385(16) . ?
C13 C12 1.542(16) . ?
C13 C18 1.351(17) . ?
C13 C14 1.408(16) . ?
C47 H47 0.9800 . ?
C39 H39 0.9300 . ?
C39 C38 1.409(15) . ?
C33 H33 0.9300 . ?
C33 C32 1.399(16) . ?
C53 H53 0.9300 . ?
C36 H36 0.9300 . ?
C36 C35 1.381(15) . ?
C36 C37 1.367(18) . ?
C35 H35 0.9300 . ?
C59 H59 0.9300 . ?
C59 C58 1.389(16) . ?
C12 H12 0.9800 . ?
C30 H30 0.9300 . ?
C30 C31 1.372(16) . ?
C65 H65 0.9300 . ?
C65 C66 1.369(16) . ?
C62 H62 0.9800 . ?
C49 H49 0.9300 . ?
C49 C50 1.399(15) . ?
C68 H68 0.9300 . ?
C68 C67 1.381(16) . ?
C50 H50 0.9300 . ?
C50 C51 1.369(17) . ?
C24 H24 0.9300 . ?
C24 C23 1.381(17) . ?
C38 H38 0.9300 . ?
C38 C37 1.361(18) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C74 H74 0.9300 . ?
C74 C73 1.400(17) . ?
C18 H18 0.9300 . ?
C18 C17 1.398(17) . ?
C71 H71 0.9300 . ?
C71 C72 1.36(2) . ?
C71 C70 1.373(17) . ?
C31 C32 1.365(17) . ?
C7 H7 0.9800 . ?
C7 C8 1.525(17) . ?
C7 C9 1.535(18) . ?
C55 H55 0.9300 . ?
C55 C56 1.384(18) . ?
C42 H42 0.9800 . ?
C42 C44 1.516(16) . ?
C42 C43 1.554(18) . ?
C58 H58 0.9300 . ?
C58 C57 1.368(17) . ?
C72 C73 1.37(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C32 H32 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.395(18) . ?
C22 C23 1.35(2) . ?
C22 C21 1.35(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.38(2) . ?
C57 C56 1.377(19) . ?
C70 H70 0.9300 . ?
C67 H67 0.9300 . ?
C67 C66 1.370(18) . ?
C23 H23 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C17 H17 0.9300 . ?
C17 C16 1.368(19) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C16 C15 1.37(2) . ?
C15 H15 0.9300 . ?
C56 H56 0.9300 . ?
C21 H21 0.9300 . ?
C73 H73 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
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 C40 C61 -77.5(11) . . . . ?
Ni1 N2 C40 C41 98.4(10) . . . . ?
Ni1 N2 C4 C3 0.5(11) . . . . ?
Ni1 N2 C4 C2 -177.3(8) . . . . ?
Ni1 N1 C5 C26 -77.1(11) . . . . ?
Ni1 N1 C5 C6 98.6(10) . . . . ?
Ni1 N1 C3 C4 -0.4(11) . . . . ?
Ni1 N1 C3 C1 -177.7(8) . . . . ?
F2 C31 C32 C33 179.6(10) . . . . ?
F4 C22 C23 C24 177.5(11) . . . . ?
F4 C22 C21 C20 -177.4(12) . . . . ?
F8 C57 C56 C55 -179.0(12) . . . . ?
N1 C5 C26 C27 -11.8(13) . . . . ?
N1 C5 C26 C25 176.9(9) . . . . ?
N1 C5 C6 C10 -175.1(9) . . . . ?
N1 C5 C6 C7 8.4(15) . . . . ?
N1 C3 C4 N2 0.0(13) . . . . ?
N1 C3 C4 C2 177.9(9) . . . . ?
F6 C72 C73 C74 179.1(11) . . . . ?
F3 C16 C15 C14 -178.1(12) . . . . ?
C5 N1 C3 C4 178.5(8) . . . . ?
C5 N1 C3 C1 1.3(15) . . . . ?
C5 C26 C27 C34 -75.7(11) . . . . ?
C5 C26 C27 C28 155.8(9) . . . . ?
C5 C26 C25 C11 -1.6(15) . . . . ?
C5 C6 C7 C8 112.4(12) . . . . ?
C5 C6 C7 C9 -125.0(12) . . . . ?
C40 N2 C4 C3 -177.1(8) . . . . ?
C40 N2 C4 C2 5.2(15) . . . . ?
C40 C61 C60 C46 -1.4(16) . . . . ?
C40 C61 C62 C63 152.4(9) . . . . ?
C40 C61 C62 C69 -76.6(11) . . . . ?
C40 C41 C45 C46 0.9(15) . . . . ?
C40 C41 C42 C44 115.9(11) . . . . ?
C40 C41 C42 C43 -122.4(11) . . . . ?
C29 C28 C33 C32 1.2(16) . . . . ?
C29 C30 C31 F2 -179.4(10) . . . . ?
C29 C30 C31 C32 -0.1(18) . . . . ?
C3 N1 C5 C26 104.0(11) . . . . ?
C3 N1 C5 C6 -80.3(12) . . . . ?
C26 C5 C6 C10 0.5(15) . . . . ?
C26 C5 C6 C7 -176.0(10) . . . . ?
C26 C27 C34 C39 -49.3(12) . . . . ?
C26 C27 C34 C35 128.8(10) . . . . ?
C26 C27 C28 C29 -61.4(12) . . . . ?
C26 C27 C28 C33 123.9(10) . . . . ?
C26 C25 C11 C10 0.2(16) . . . . ?
C26 C25 C11 C12 -178.9(10) . . . . ?
C27 C26 C25 C11 -172.6(9) . . . . ?
C27 C34 C39 C38 178.7(10) . . . . ?
C27 C34 C35 C36 -178.3(10) . . . . ?
C27 C28 C33 C32 176.0(10) . . . . ?
C64 C63 C62 C61 -71.0(12) . . . . ?
C64 C63 C62 C69 160.0(10) . . . . ?
C64 C63 C68 C67 2.6(17) . . . . ?
C64 C65 C66 F5 -179.1(10) . . . . ?
C64 C65 C66 C67 -2.2(18) . . . . ?
C25 C26 C27 C34 95.4(11) . . . . ?
C25 C26 C27 C28 -33.1(13) . . . . ?
C25 C11 C12 C19 81.6(13) . . . . ?
C25 C11 C12 C13 -45.8(13) . . . . ?
C4 N2 C40 C61 99.7(11) . . . . ?
C4 N2 C40 C41 -84.4(12) . . . . ?
C34 C27 C28 C29 172.5(9) . . . . ?
C34 C27 C28 C33 -2.2(14) . . . . ?
C34 C39 C38 C37 -1.5(17) . . . . ?
C45 C41 C40 N2 -176.6(9) . . . . ?
C45 C41 C40 C61 -0.7(14) . . . . ?
C45 C41 C42 C44 -65.6(13) . . . . ?
C45 C41 C42 C43 56.1(13) . . . . ?
C45 C46 C60 C61 1.6(15) . . . . ?
C45 C46 C47 C48 42.0(14) . . . . ?
C45 C46 C47 C54 -85.3(12) . . . . ?
C19 C24 C23 C22 -1.4(18) . . . . ?
C19 C20 C21 C22 1(2) . . . . ?
C48 C49 C50 C51 -1.1(18) . . . . ?
C10 C6 C7 C8 -64.0(14) . . . . ?
C10 C6 C7 C9 58.6(14) . . . . ?
C10 C11 C12 C19 -97.6(12) . . . . ?
C10 C11 C12 C13 135.0(11) . . . . ?
C60 C61 C40 N2 176.9(9) . . . . ?
C60 C61 C40 C41 1.0(15) . . . . ?
C60 C61 C62 C63 -30.1(13) . . . . ?
C60 C61 C62 C69 101.0(11) . . . . ?
C60 C46 C45 C41 -1.3(15) . . . . ?
C60 C46 C47 C48 -142.8(9) . . . . ?
C60 C46 C47 C54 89.8(11) . . . . ?
C63 C64 C65 C66 2.8(18) . . . . ?
C63 C68 C67 C66 -2.1(19) . . . . ?
C6 C5 C26 C27 172.6(9) . . . . ?
C6 C5 C26 C25 1.2(14) . . . . ?
C6 C10 C11 C25 1.6(16) . . . . ?
C6 C10 C11 C12 -179.2(10) . . . . ?
C28 C29 C30 C31 0.5(16) . . . . ?
C28 C27 C34 C39 78.2(12) . . . . ?
C28 C27 C34 C35 -103.7(11) . . . . ?
C28 C33 C32 C31 -0.8(18) . . . . ?
C11 C10 C6 C5 -1.9(16) . . . . ?
C11 C10 C6 C7 174.8(10) . . . . ?
C54 C59 C58 C57 2.7(18) . . . . ?
C54 C55 C56 C57 0.2(19) . . . . ?
C69 C74 C73 C72 0.4(18) . . . . ?
C13 C18 C17 C16 -0.1(18) . . . . ?
C13 C14 C15 C16 2(2) . . . . ?
C47 C46 C45 C41 173.9(10) . . . . ?
C47 C46 C60 C61 -174.0(9) . . . . ?
C47 C48 C53 C52 174.9(10) . . . . ?
C47 C48 C49 C50 -174.6(10) . . . . ?
C47 C54 C59 C58 176.9(10) . . . . ?
C47 C54 C55 C56 -178.5(11) . . . . ?
C39 C34 C35 C36 -0.2(16) . . . . ?
C39 C38 C37 F1 179.6(10) . . . . ?
C39 C38 C37 C36 2.1(18) . . . . ?
C53 C48 C47 C46 34.1(14) . . . . ?
C53 C48 C47 C54 159.9(9) . . . . ?
C53 C48 C49 C50 2.0(16) . . . . ?
C53 C52 C51 F7 177.6(10) . . . . ?
C53 C52 C51 C50 0.4(18) . . . . ?
C35 C34 C39 C38 0.6(16) . . . . ?
C35 C36 C37 F1 -179.2(10) . . . . ?
C35 C36 C37 C38 -1.7(18) . . . . ?
C59 C54 C47 C46 57.0(12) . . . . ?
C59 C54 C47 C48 -72.9(12) . . . . ?
C59 C54 C55 C56 0.3(17) . . . . ?
C59 C58 C57 F8 177.6(11) . . . . ?
C59 C58 C57 C56 -2(2) . . . . ?
C12 C19 C24 C23 -179.8(11) . . . . ?
C12 C19 C20 C21 -180.0(12) . . . . ?
C12 C13 C18 C17 -178.0(10) . . . . ?
C12 C13 C14 C15 176.9(11) . . . . ?
C30 C29 C28 C27 -176.1(10) . . . . ?
C30 C29 C28 C33 -1.0(15) . . . . ?
C30 C31 C32 C33 0.3(19) . . . . ?
C65 C64 C63 C62 178.4(10) . . . . ?
C65 C64 C63 C68 -3.0(16) . . . . ?
C62 C61 C40 N2 -5.6(13) . . . . ?
C62 C61 C40 C41 178.5(9) . . . . ?
C62 C61 C60 C46 -178.9(9) . . . . ?
C62 C63 C68 C67 -178.9(11) . . . . ?
C62 C69 C74 C73 -179.5(10) . . . . ?
C62 C69 C70 C71 178.5(11) . . . . ?
C49 C48 C47 C46 -149.4(10) . . . . ?
C49 C48 C47 C54 -23.5(13) . . . . ?
C49 C48 C53 C52 -1.8(16) . . . . ?
C49 C50 C51 F7 -177.4(10) . . . . ?
C49 C50 C51 C52 -0.2(18) . . . . ?
C68 C63 C62 C61 110.5(11) . . . . ?
C68 C63 C62 C69 -18.5(15) . . . . ?
C68 C67 C66 F5 178.7(11) . . . . ?
C68 C67 C66 C65 1.9(19) . . . . ?
C24 C19 C12 C11 146.3(10) . . . . ?
C24 C19 C12 C13 -87.9(12) . . . . ?
C24 C19 C20 C21 -2.5(19) . . . . ?
C74 C69 C62 C61 142.7(10) . . . . ?
C74 C69 C62 C63 -88.2(12) . . . . ?
C74 C69 C70 C71 -2.1(18) . . . . ?
C18 C13 C12 C19 -1.3(15) . . . . ?
C18 C13 C12 C11 126.5(11) . . . . ?
C18 C13 C14 C15 -3.4(18) . . . . ?
C18 C17 C16 F3 177.2(11) . . . . ?
C18 C17 C16 C15 -1(2) . . . . ?
C71 C72 C73 C74 -1.0(19) . . . . ?
C37 C36 C35 C34 0.7(17) . . . . ?
C51 C52 C53 C48 0.6(16) . . . . ?
C55 C54 C47 C46 -124.3(10) . . . . ?
C55 C54 C47 C48 105.8(11) . . . . ?
C55 C54 C59 C58 -1.8(17) . . . . ?
C42 C41 C40 N2 1.9(14) . . . . ?
C42 C41 C40 C61 177.8(9) . . . . ?
C42 C41 C45 C46 -177.6(10) . . . . ?
C58 C57 C56 C55 1(2) . . . . ?
C72 C71 C70 C69 1.6(19) . . . . ?
C1 C3 C4 N2 177.3(9) . . . . ?
C1 C3 C4 C2 -4.8(14) . . . . ?
C20 C19 C12 C11 -36.3(15) . . . . ?
C20 C19 C12 C13 89.5(13) . . . . ?
C20 C19 C24 C23 2.8(18) . . . . ?
C14 C13 C12 C19 178.3(10) . . . . ?
C14 C13 C12 C11 -53.9(13) . . . . ?
C14 C13 C18 C17 2.4(17) . . . . ?
C70 C69 C62 C61 -37.9(14) . . . . ?
C70 C69 C62 C63 91.2(12) . . . . ?
C70 C69 C74 C73 1.1(17) . . . . ?
C70 C71 C72 F6 179.9(11) . . . . ?
C70 C71 C72 C73 0(2) . . . . ?
C23 C22 C21 C20 0(2) . . . . ?
C17 C16 C15 C14 1(2) . . . . ?
C21 C22 C23 C24 0(2) . . . . ?
