#------------------------------------------------------------------------------
#$Date: 2025-09-04 04:44:32 +0300 (Thu, 04 Sep 2025) $
#$Revision: 302001 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/08/7250831.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_7250831
loop_
_publ_author_name
'Khalid, Areej'
'Mahmood, Qaiser'
'Razzaq, Ayesha'
'Ma, Yanping'
'Ren, Geng'
'Wang, Yizhou'
'Liang, Tongling'
'Sun, Wen-Hua'
_publ_section_title
;
 High molecular weight polyethylene via the spatial proximity of
 benzosuberyl in iminopyridine nickel catalysts
;
_journal_issue                   38
_journal_name_full               'RSC Advances'
_journal_page_first              31597
_journal_page_last               31608
_journal_paper_doi               10.1039/D5RA05407A
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         'C46 H42 Br2 N2 Ni'
_chemical_formula_sum            'C46 H42 Br2 N2 Ni'
_chemical_formula_weight         841.34
_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     dual
_audit_creation_date             2025-01-14
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2025-06-23 deposited with the CCDC.	2025-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.4590(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.37370(10)
_cell_length_b                   25.5882(3)
_cell_length_c                   15.62100(10)
_cell_measurement_reflns_used    19046
_cell_measurement_temperature    170.2(5)
_cell_measurement_theta_max      75.1500
_cell_measurement_theta_min      2.7490
_cell_volume                     3743.34(6)
_computing_cell_refinement       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.2(5)
_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 0.959
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     41.00 102.00   0.50    0.05    --   42.87-135.00 168.00  122
  2  ω     34.00 115.00   0.50    0.05    --  108.44-135.00 168.00  162
  3  ω     35.00 100.00   0.50    0.05    --  108.44 -94.00 -30.00  130
  4  ω     77.00 108.00   0.50    0.05    --  108.44-125.00-150.00   62
  5  ω     46.00  72.00   0.50    0.05    --  108.44 -61.00 120.00   52
  6  ω     93.00 174.00   0.50    0.05    --  108.44 134.00  54.00  162
  7  ω    -99.00 -74.00   0.50    0.05    -- -104.50 134.00  54.00   50
  8  ω   -127.00 -95.00   0.50    0.05    -- -104.50 146.00  11.63   64
  9  ω   -119.00 -92.00   0.50    0.05    -- -104.50 135.00-125.00   54
 10  ω    -59.00 -27.00   0.50    0.05    --  -42.87 135.00-125.00   64
 11  ω    -83.00 -58.00   0.50    0.05    --  -42.87 134.00  54.00   50
 12  ω   -101.00 -31.00   0.50    0.05    -- -104.50  77.00  60.00  140
 13  ω    -68.00 -36.00   0.50    0.05    -- -104.50  61.00   0.00   64
 14  ω      2.00  37.00   0.50    0.05    --  -42.87  19.00  30.00   70
 15  ω    -22.00  36.00   0.50    0.05    --  -42.87  19.00-180.00  116
 16  ω    -68.00 -40.00   0.50    0.05    -- -104.50  61.00-150.00   56
 17  ω   -106.00 -81.00   0.50    0.05    -- -104.50 -37.00-127.84   50
 18  ω   -116.00 -20.00   0.50    0.05    --  -42.87 -57.00-120.00  192
 19  ω   -124.00 -79.00   0.50    0.05    -- -104.50 -70.00-103.02   90
 20  ω   -174.00-138.00   0.50    0.05    -- -104.50 -70.00-103.02   72
 21  ω   -162.00-123.00   0.50    0.05    -- -104.50 -37.00-127.84   78
 22  ω   -174.00 -82.00   0.50    0.05    -- -104.50 -40.00 -19.11  184
 23  ω   -173.00 -81.00   0.50    0.05    -- -104.50 -44.00  69.07  184
 24  ω   -110.00 -84.00   0.50    0.05    --  -42.87-135.00 168.00   52
 25  ω   -145.00-120.00   0.50    0.05    -- -104.50-135.00 168.00   50
 26  ω   -121.00 -93.00   0.50    0.05    -- -104.50-134.00 -12.00   56
 27  ω   -103.00 -75.00   0.50    0.05    --  -42.87-134.00 -12.00   56
;
_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      0.0559300000
_diffrn_orient_matrix_UB_12      -0.0563596000
_diffrn_orient_matrix_UB_13      0.0106480000
_diffrn_orient_matrix_UB_21      -0.1479560000
_diffrn_orient_matrix_UB_22      -0.0212014000
_diffrn_orient_matrix_UB_23      -0.0292244000
_diffrn_orient_matrix_UB_31      0.0449801000
_diffrn_orient_matrix_UB_32      0.0002898000
_diffrn_orient_matrix_UB_33      -0.0937034000
_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  0.0539
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26446
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.277
_diffrn_reflns_theta_min         3.317
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.512
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.96a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_description       block
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.846
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.858
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         7431
_refine_ls_number_restraints     456
_refine_ls_restrained_S_all      0.832
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0414
_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)+(0.0780P)²+4.7534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1126
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6715
_reflns_number_total             7431
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ra05407a2.cif
_cod_data_source_block           tx17146_auto
_cod_database_code               7250831
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         CHNNiBr
_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.
;
_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. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.04 and sigma for 1-3 distances of 0.04
3. Others
 Sof(Br2A)=1-FVAR(1)
 Sof(Br2)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C4(H4), C25(H25), C43(H43)
4.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C11(H11A,H11B), C33(H33A,H33B), C32(H32A,H32B)
4.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C22(H22), C6(H6), C17(H17), C7(H7), C38(H38), C35(H35), C14(H14),
 C9(H9), C8(H8), C48(H48), C16(H16), C51(H51), C36(H36), C37(H37), C15(H15),
 C27(H27), C49(H49), C50(H50), C29(H29), C28(H28), C30(H30)
4.d Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C45(H45A,H45B,H45C), C44(H44A,H44B,H44C)
;
_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 3.254
_oxdiff_exptl_absorpt_empirical_full_min 0.308
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 0.65303(3) 0.66871(2) 0.41292(2) 0.04320(11) Uani 1 1 d . . . . .
Br2 Br 0.7676(14) 0.5300(3) 0.4923(3) 0.0591(9) Uani 0.46(3) 1 d . . P A 1
Ni3 Ni 0.62809(4) 0.60163(2) 0.51363(2) 0.02664(12) Uani 1 1 d . . . . .
N40 N 0.63087(19) 0.62021(7) 0.63919(11) 0.0187(3) Uani 1 1 d . . . . .
N46 N 0.4178(2) 0.60424(7) 0.52915(12) 0.0248(4) Uani 1 1 d . . . . .
C19 C 0.8123(2) 0.68106(8) 0.69686(13) 0.0197(4) Uani 1 1 d . . . . .
C41 C 0.5070(2) 0.62382(8) 0.67086(14) 0.0202(4) Uani 1 1 d . . . . .
C5 C 0.8740(2) 0.49063(8) 0.76531(14) 0.0217(4) Uani 1 1 d . . . . .
C24 C 0.9331(2) 0.68989(8) 0.75017(14) 0.0216(4) Uani 1 1 d . . . . .
H24 H 0.974248 0.723818 0.751971 0.026 Uiso 1 1 calc R U . . .
C18 C 0.6194(2) 0.52112(8) 0.76251(14) 0.0211(4) Uani 1 1 d . . . . .
C20 C 0.7571(2) 0.63002(8) 0.69325(13) 0.0187(4) Uani 1 1 d . . . . .
C22 C 0.9415(2) 0.60022(8) 0.79219(13) 0.0203(4) Uani 1 1 d . . . . .
H22 H 0.987784 0.572682 0.823268 0.024 Uiso 1 1 calc R U . . .
C23 C 0.9953(2) 0.65046(8) 0.80094(13) 0.0206(4) Uani 1 1 d . . . . .
C4 C 0.7676(2) 0.53193(8) 0.73051(13) 0.0196(4) Uani 1 1 d . . . . .
H4 H 0.758959 0.525409 0.667377 0.023 Uiso 1 1 calc R U . . .
C47 C 0.3826(2) 0.61467(8) 0.61040(14) 0.0230(4) Uani 1 1 d . . . . .
C25 C 0.7425(2) 0.72541(8) 0.64234(14) 0.0222(4) Uani 1 1 d . . . . .
H25 H 0.722447 0.709639 0.584496 0.027 Uiso 1 1 calc R U . . .
C21 C 0.8215(2) 0.58852(8) 0.73932(13) 0.0186(4) Uani 1 1 d . . . . .
C12 C 0.7051(3) 0.54003(9) 0.91384(14) 0.0254(5) Uani 1 1 d . . . . .
H12A H 0.663063 0.548906 0.969052 0.030 Uiso 1 1 calc R U . . .
H12B H 0.756857 0.571134 0.893727 0.030 Uiso 1 1 calc R U . . .
C10 C 0.8867(2) 0.47326(8) 0.85045(15) 0.0239(4) Uani 1 1 d . . . . .
C6 C 0.9587(2) 0.46689(8) 0.70462(15) 0.0243(4) Uani 1 1 d . . . . .
H6 H 0.953566 0.479534 0.647390 0.029 Uiso 1 1 calc R U . . .
C42 C 0.4793(2) 0.63712(9) 0.76146(14) 0.0247(4) Uani 1 1 d . . . . .
H42A H 0.428988 0.608110 0.787853 0.037 Uiso 1 1 calc R U . . .
H42B H 0.420477 0.668737 0.763001 0.037 Uiso 1 1 calc R U . . .
H42C H 0.570271 0.643277 0.793152 0.037 Uiso 1 1 calc R U . . .
C13 C 0.5885(2) 0.52575(8) 0.84928(14) 0.0225(4) Uani 1 1 d . . . . .
C39 C 0.5968(2) 0.74320(8) 0.67218(15) 0.0238(4) Uani 1 1 d . . . . .
C26 C 0.8447(2) 0.77089(9) 0.62706(16) 0.0275(5) Uani 1 1 d . . . . .
C34 C 0.5794(3) 0.76758(9) 0.75143(16) 0.0298(5) Uani 1 1 d . . . . .
C17 C 0.5121(3) 0.50393(9) 0.70454(15) 0.0263(5) Uani 1 1 d . . . . .
H17 H 0.532218 0.500202 0.645765 0.032 Uiso 1 1 calc R U . . .
C7 C 1.0495(3) 0.42565(9) 0.72509(16) 0.0296(5) Uani 1 1 d . . . . .
H7 H 1.104706 0.410022 0.682378 0.036 Uiso 1 1 calc R U . . .
C38 C 0.4769(2) 0.73576(9) 0.61739(16) 0.0276(5) Uani 1 1 d . . . . .
H38 H 0.488275 0.720524 0.562640 0.033 Uiso 1 1 calc R U . . .
C45 C 1.1934(3) 0.61784(10) 0.90404(16) 0.0302(5) Uani 1 1 d . . . . .
H45A H 1.130436 0.595549 0.936708 0.045 Uiso 1 1 calc R U . . .
H45B H 1.272862 0.630099 0.941656 0.045 Uiso 1 1 calc R U . . .
H45C H 1.230971 0.597785 0.856536 0.045 Uiso 1 1 calc R U . . .
C43 C 1.1098(3) 0.66447(9) 0.86877(15) 0.0263(5) Uani 1 1 d . . . . .
H43 H 1.178307 0.689275 0.842940 0.032 Uiso 1 1 calc R U . . .
C35 C 0.4424(3) 0.78089(10) 0.77540(19) 0.0359(6) Uani 1 1 d . . . . .
H35 H 0.430092 0.796250 0.829962 0.043 Uiso 1 1 calc R U . . .
C14 C 0.4521(3) 0.51434(9) 0.87512(16) 0.0280(5) Uani 1 1 d . . . . .
H14 H 0.431232 0.518020 0.933783 0.034 Uiso 1 1 calc R U . . .
C9 C 0.9795(3) 0.43152(9) 0.86982(16) 0.0303(5) Uani 1 1 d . . . . .
H9 H 0.988101 0.419330 0.927250 0.036 Uiso 1 1 calc R U . . .
C8 C 1.0588(3) 0.40748(9) 0.80865(18) 0.0321(5) Uani 1 1 d . . . . .
H8 H 1.119034 0.378776 0.823704 0.039 Uiso 1 1 calc R U . . .
C48 C 0.2429(3) 0.61880(10) 0.63337(17) 0.0315(5) Uani 1 1 d . . . . .
H48 H 0.221271 0.625389 0.691239 0.038 Uiso 1 1 calc R U . . .
C16 C 0.3761(3) 0.49216(10) 0.73137(17) 0.0330(5) Uani 1 1 d . . . . .
H16 H 0.304249 0.480393 0.691130 0.040 Uiso 1 1 calc R U . . .
C51 C 0.3125(3) 0.59934(10) 0.46855(17) 0.0318(5) Uani 1 1 d . . . . .
H51 H 0.336527 0.592408 0.411186 0.038 Uiso 1 1 calc R U . . .
C36 C 0.3239(3) 0.77217(10) 0.7213(2) 0.0383(6) Uani 1 1 d . . . . .
H36 H 0.231339 0.781191 0.738828 0.046 Uiso 1 1 calc R U . . .
C37 C 0.3413(3) 0.75021(10) 0.64130(19) 0.0356(6) Uani 1 1 d . . . . .
H37 H 0.260990 0.745048 0.603045 0.043 Uiso 1 1 calc R U . . .
C15 C 0.3457(3) 0.49766(10) 0.81694(18) 0.0335(5) Uani 1 1 d . . . . .
H15 H 0.252875 0.490071 0.835625 0.040 Uiso 1 1 calc R U . . .
C11 C 0.8096(3) 0.49450(11) 0.92691(15) 0.0326(5) Uani 1 1 d . . . . .
H11A H 0.883362 0.505429 0.970545 0.039 Uiso 1 1 calc R U . . .
H11B H 0.756527 0.465130 0.951788 0.039 Uiso 1 1 calc R U . . .
C27 C 0.9193(3) 0.76748(12) 0.55156(19) 0.0381(6) Uani 1 1 d . . . . .
H27 H 0.905573 0.737886 0.515432 0.046 Uiso 1 1 calc R U . . .
C31 C 0.8653(3) 0.81421(10) 0.6809(2) 0.0374(6) Uani 1 1 d . . . . .
C49 C 0.1341(3) 0.61322(11) 0.57095(19) 0.0371(6) Uani 1 1 d . . . . .
H49 H 0.036937 0.615604 0.585396 0.045 Uiso 1 1 calc R U . . .
C50 C 0.1701(3) 0.60410(10) 0.48727(19) 0.0374(6) Uani 1 1 d . . . . .
H50 H 0.097667 0.601145 0.443080 0.045 Uiso 1 1 calc R U . . .
C33 C 0.7075(3) 0.78267(11) 0.80682(18) 0.0377(6) Uani 1 1 d . . . . .
H33A H 0.767852 0.751448 0.817894 0.045 Uiso 1 1 calc R U . . .
H33B H 0.675730 0.795660 0.862582 0.045 Uiso 1 1 calc R U . . .
C32 C 0.7958(3) 0.82498(11) 0.7646(2) 0.0451(7) Uani 1 1 d . . . . .
H32A H 0.733085 0.855785 0.755490 0.054 Uiso 1 1 calc R U . . .
H32B H 0.872521 0.835440 0.806663 0.054 Uiso 1 1 calc R U . . .
C44 C 1.0394(4) 0.69225(12) 0.94273(19) 0.0452(7) Uani 1 1 d . . . . .
H44A H 0.994425 0.724641 0.921720 0.068 Uiso 1 1 calc R U . . .
H44B H 1.111884 0.700487 0.987762 0.068 Uiso 1 1 calc R U . . .
H44C H 0.966662 0.669400 0.966065 0.068 Uiso 1 1 calc R U . . .
C29 C 1.0340(3) 0.84936(13) 0.5811(3) 0.0582(10) Uani 1 1 d . . . . .
H29 H 1.098470 0.876216 0.566331 0.070 Uiso 1 1 calc R U . . .
C28 C 1.0137(3) 0.80675(15) 0.5283(2) 0.0531(9) Uani 1 1 d . . . . .
H28 H 1.063155 0.804056 0.476686 0.064 Uiso 1 1 calc R U . . .
C30 C 0.9613(4) 0.85301(12) 0.6549(3) 0.0548(9) Uani 1 1 d . . . . .
H30 H 0.976051 0.882929 0.690159 0.066 Uiso 1 1 calc R U . . .
Br2A Br 0.7906(3) 0.53369(14) 0.4942(2) 0.0326(7) Uani 0.54(3) 1 d . . P A 2
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'
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 Ni3 Br1 114.52(18) . . ?
N40 Ni3 Br1 118.81(5) . . ?
N40 Ni3 Br2 110.32(16) . . ?
N40 Ni3 Br2A 108.64(10) . . ?
N46 Ni3 Br1 100.61(6) . . ?
N46 Ni3 Br2 128.2(4) . . ?
N46 Ni3 N40 81.13(8) . . ?
N46 Ni3 Br2A 133.78(10) . . ?
Br2A Ni3 Br1 111.88(8) . . ?
C41 N40 Ni3 114.65(15) . . ?
C41 N40 C20 119.53(18) . . ?
C20 N40 Ni3 125.81(13) . . ?
C47 N46 Ni3 113.75(15) . . ?
C51 N46 Ni3 127.60(18) . . ?
C51 N46 C47 118.6(2) . . ?
C24 C19 C20 117.56(19) . . ?
C24 C19 C25 121.53(19) . . ?
C20 C19 C25 120.90(19) . . ?
N40 C41 C47 116.19(19) . . ?
N40 C41 C42 125.4(2) . . ?
C47 C41 C42 118.37(19) . . ?
C10 C5 C4 125.5(2) . . ?
C6 C5 C4 115.91(19) . . ?
C6 C5 C10 118.5(2) . . ?
C19 C24 H24 119.0 . . ?
C19 C24 C23 122.1(2) . . ?
C23 C24 H24 119.0 . . ?
C13 C18 C4 122.1(2) . . ?
C17 C18 C4 119.1(2) . . ?
C17 C18 C13 118.7(2) . . ?
C19 C20 N40 118.39(18) . . ?
C19 C20 C21 122.17(19) . . ?
C21 C20 N40 119.43(18) . . ?
C23 C22 H22 118.8 . . ?
C23 C22 C21 122.48(19) . . ?
C21 C22 H22 118.8 . . ?
C24 C23 C43 119.46(19) . . ?
C22 C23 C24 118.2(2) . . ?
C22 C23 C43 122.10(19) . . ?
C5 C4 H4 104.9 . . ?
C5 C4 C21 114.18(17) . . ?
C18 C4 C5 110.30(17) . . ?
C18 C4 H4 104.9 . . ?
C18 C4 C21 116.30(17) . . ?
C21 C4 H4 104.9 . . ?
N46 C47 C41 114.24(19) . . ?
N46 C47 C48 122.2(2) . . ?
C48 C47 C41 123.5(2) . . ?
C19 C25 H25 105.1 . . ?
C39 C25 C19 114.35(17) . . ?
C39 C25 H25 105.1 . . ?
C39 C25 C26 113.16(18) . . ?
C26 C25 C19 112.98(18) . . ?
C26 C25 H25 105.1 . . ?
C20 C21 C4 122.21(19) . . ?
C22 C21 C20 117.26(19) . . ?
C22 C21 C4 120.49(18) . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
C13 C12 C11 110.37(19) . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
C5 C10 C9 118.2(2) . . ?
C5 C10 C11 127.4(2) . . ?
C9 C10 C11 114.4(2) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 C5 122.3(2) . . ?
C7 C6 H6 118.8 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C18 C13 C12 119.6(2) . . ?
C14 C13 C18 119.6(2) . . ?
C14 C13 C12 120.6(2) . . ?
C34 C39 C25 122.7(2) . . ?
C38 C39 C25 118.5(2) . . ?
C38 C39 C34 118.7(2) . . ?
C27 C26 C25 115.0(2) . . ?
C27 C26 C31 119.6(2) . . ?
C31 C26 C25 125.4(2) . . ?
C39 C34 C33 120.2(2) . . ?
C35 C34 C39 119.3(2) . . ?
C35 C34 C33 120.4(2) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 C18 121.1(2) . . ?
C16 C17 H17 119.4 . . ?
C6 C7 H7 120.4 . . ?
C8 C7 C6 119.1(2) . . ?
C8 C7 H7 120.4 . . ?
C39 C38 H38 119.3 . . ?
C37 C38 C39 121.3(2) . . ?
C37 C38 H38 119.3 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
C23 C43 C45 113.98(19) . . ?
C23 C43 H43 108.4 . . ?
C23 C43 C44 108.7(2) . . ?
C45 C43 H43 108.4 . . ?
C45 C43 C44 108.9(2) . . ?
C44 C43 H43 108.4 . . ?
C34 C35 H35 119.3 . . ?
C36 C35 C34 121.3(3) . . ?
C36 C35 H35 119.3 . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.3(2) . . ?
C15 C14 H14 119.4 . . ?
C10 C9 H9 118.7 . . ?
C8 C9 C10 122.5(2) . . ?
C8 C9 H9 118.7 . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.3(2) . . ?
C9 C8 H8 120.4 . . ?
C47 C48 H48 120.4 . . ?
C47 C48 C49 119.2(2) . . ?
C49 C48 H48 120.4 . . ?
C17 C16 H16 120.1 . . ?
C15 C16 C17 119.8(2) . . ?
C15 C16 H16 120.1 . . ?
N46 C51 H51 119.0 . . ?
N46 C51 C50 121.9(2) . . ?
C50 C51 H51 119.0 . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.6(2) . . ?
C37 C36 H36 120.2 . . ?
C38 C37 H37 120.2 . . ?
C36 C37 C38 119.6(3) . . ?
C36 C37 H37 120.2 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.5(2) . . ?
C16 C15 H15 120.3 . . ?
C12 C11 H11A 107.5 . . ?
C12 C11 H11B 107.5 . . ?
C10 C11 C12 119.32(19) . . ?
C10 C11 H11A 107.5 . . ?
C10 C11 H11B 107.5 . . ?
H11A C11 H11B 107.0 . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.3(3) . . ?
C28 C27 H27 119.4 . . ?
C26 C31 C32 127.6(2) . . ?
C26 C31 C30 117.2(3) . . ?
C30 C31 C32 115.1(3) . . ?
C48 C49 H49 120.7 . . ?
C50 C49 C48 118.7(2) . . ?
C50 C49 H49 120.7 . . ?
C51 C50 H50 120.3 . . ?
C49 C50 C51 119.4(2) . . ?
C49 C50 H50 120.3 . . ?
C34 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
C34 C33 C32 111.6(2) . . ?
H33A C33 H33B 108.0 . . ?
C32 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
C31 C32 C33 120.4(2) . . ?
C31 C32 H32A 107.2 . . ?
C31 C32 H32B 107.2 . . ?
C33 C32 H32A 107.2 . . ?
C33 C32 H32B 107.2 . . ?
H32A C32 H32B 106.9 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C30 C29 C28 119.9(3) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 C27 119.2(3) . . ?
C29 C28 H28 120.4 . . ?
C31 C30 H30 118.6 . . ?
C29 C30 C31 122.8(3) . . ?
C29 C30 H30 118.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Ni3 2.3468(5) . ?
Br2 Ni3 2.285(5) . ?
Ni3 N40 2.0173(18) . ?
Ni3 N46 1.997(2) . ?
Ni3 Br2A 2.340(3) . ?
N40 C41 1.284(3) . ?
N40 C20 1.445(3) . ?
N46 C47 1.352(3) . ?
N46 C51 1.344(3) . ?
C19 C24 1.395(3) . ?
C19 C20 1.405(3) . ?
C19 C25 1.547(3) . ?
C41 C47 1.488(3) . ?
C41 C42 1.489(3) . ?
C5 C4 1.537(3) . ?
C5 C10 1.403(3) . ?
C5 C6 1.400(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.396(3) . ?
C18 C4 1.521(3) . ?
C18 C13 1.403(3) . ?
C18 C17 1.395(3) . ?
C20 C21 1.405(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(3) . ?
C22 C21 1.399(3) . ?
C23 C43 1.518(3) . ?
C4 H4 1.0000 . ?
C4 C21 1.538(3) . ?
C47 C48 1.376(3) . ?
C25 H25 1.0000 . ?
C25 C39 1.531(3) . ?
C25 C26 1.533(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.501(3) . ?
C12 C11 1.530(3) . ?
C10 C9 1.402(3) . ?
C10 C11 1.522(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C13 C14 1.388(3) . ?
C39 C34 1.402(3) . ?
C39 C38 1.396(3) . ?
C26 C27 1.400(4) . ?
C26 C31 1.400(4) . ?
C34 C35 1.395(4) . ?
C34 C33 1.500(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.392(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.385(4) . ?
C38 H38 0.9500 . ?
C38 C37 1.391(4) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45 C43 1.518(3) . ?
C43 H43 1.0000 . ?
C43 C44 1.530(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.384(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.380(4) . ?
C8 H8 0.9500 . ?
C48 H48 0.9500 . ?
C48 C49 1.388(4) . ?
C16 H16 0.9500 . ?
C16 C15 1.386(4) . ?
C51 H51 0.9500 . ?
C51 C50 1.385(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.386(4) . ?
C37 H37 0.9500 . ?
C15 H15 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C27 H27 0.9500 . ?
C27 C28 1.397(4) . ?
C31 C32 1.511(5) . ?
C31 C30 1.411(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.384(4) . ?
C50 H50 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C32 1.530(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C29 H29 0.9500 . ?
C29 C28 1.376(6) . ?
C29 C30 1.367(6) . ?
C28 H28 0.9500 . ?
C30 H30 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni3 N40 C41 C47 -0.9(2) . . . . ?
Ni3 N40 C41 C42 -179.81(16) . . . . ?
Ni3 N40 C20 C19 87.5(2) . . . . ?
Ni3 N40 C20 C21 -91.6(2) . . . . ?
Ni3 N46 C47 C41 1.9(2) . . . . ?
Ni3 N46 C47 C48 179.03(18) . . . . ?
Ni3 N46 C51 C50 -177.22(18) . . . . ?
N40 C41 C47 N46 -0.7(3) . . . . ?
N40 C41 C47 C48 -177.7(2) . . . . ?
N40 C20 C21 C22 -178.61(18) . . . . ?
N40 C20 C21 C4 3.5(3) . . . . ?
N46 C47 C48 C49 -1.4(4) . . . . ?
N46 C51 C50 C49 -1.2(4) . . . . ?
C19 C24 C23 C22 5.4(3) . . . . ?
C19 C24 C23 C43 -169.3(2) . . . . ?
C19 C20 C21 C22 2.3(3) . . . . ?
C19 C20 C21 C4 -175.56(19) . . . . ?
C19 C25 C39 C34 65.3(3) . . . . ?
C19 C25 C39 C38 -116.0(2) . . . . ?
C19 C25 C26 C27 92.6(2) . . . . ?
C19 C25 C26 C31 -88.5(3) . . . . ?
C41 N40 C20 C19 -91.5(2) . . . . ?
C41 N40 C20 C21 89.3(2) . . . . ?
C41 C47 C48 C49 175.4(2) . . . . ?
C5 C4 C21 C20 163.81(19) . . . . ?
C5 C4 C21 C22 -14.0(3) . . . . ?
C5 C10 C9 C8 0.5(4) . . . . ?
C5 C10 C11 C12 -0.1(4) . . . . ?
C5 C6 C7 C8 -0.8(4) . . . . ?
C24 C19 C20 N40 179.24(18) . . . . ?
C24 C19 C20 C21 -1.6(3) . . . . ?
C24 C19 C25 C39 -110.1(2) . . . . ?
C24 C19 C25 C26 21.3(3) . . . . ?
C24 C23 C43 C45 -165.8(2) . . . . ?
C24 C23 C43 C44 72.5(3) . . . . ?
C18 C4 C21 C20 -65.9(3) . . . . ?
C18 C4 C21 C22 116.3(2) . . . . ?
C18 C13 C14 C15 0.9(3) . . . . ?
C18 C17 C16 C15 0.2(4) . . . . ?
C20 N40 C41 C47 178.25(17) . . . . ?
C20 N40 C41 C42 -0.6(3) . . . . ?
C20 C19 C24 C23 -2.3(3) . . . . ?
C20 C19 C25 C39 71.0(3) . . . . ?
C20 C19 C25 C26 -157.7(2) . . . . ?
C22 C23 C43 C45 19.6(3) . . . . ?
C22 C23 C43 C44 -102.0(3) . . . . ?
C23 C22 C21 C20 1.0(3) . . . . ?
C23 C22 C21 C4 178.87(19) . . . . ?
C4 C5 C10 C9 173.7(2) . . . . ?
C4 C5 C10 C11 -6.1(4) . . . . ?
C4 C5 C6 C7 -173.8(2) . . . . ?
C4 C18 C13 C12 -2.1(3) . . . . ?
C4 C18 C13 C14 -178.7(2) . . . . ?
C4 C18 C17 C16 178.2(2) . . . . ?
C47 N46 C51 C50 -0.7(3) . . . . ?
C47 C48 C49 C50 -0.6(4) . . . . ?
C25 C19 C24 C23 178.7(2) . . . . ?
C25 C19 C20 N40 -1.7(3) . . . . ?
C25 C19 C20 C21 177.37(19) . . . . ?
C25 C39 C34 C35 -177.6(2) . . . . ?
C25 C39 C34 C33 6.8(3) . . . . ?
C25 C39 C38 C37 178.8(2) . . . . ?
C25 C26 C27 C28 178.5(2) . . . . ?
C25 C26 C31 C32 1.4(4) . . . . ?
C25 C26 C31 C30 -178.3(2) . . . . ?
C21 C22 C23 C24 -4.7(3) . . . . ?
C21 C22 C23 C43 169.9(2) . . . . ?
C12 C13 C14 C15 -175.6(2) . . . . ?
C10 C5 C4 C18 -46.1(3) . . . . ?
C10 C5 C4 C21 87.0(3) . . . . ?
C10 C5 C6 C7 2.7(3) . . . . ?
C10 C9 C8 C7 1.4(4) . . . . ?
C6 C5 C4 C18 130.1(2) . . . . ?
C6 C5 C4 C21 -96.7(2) . . . . ?
C6 C5 C10 C9 -2.5(3) . . . . ?
C6 C5 C10 C11 177.8(2) . . . . ?
C6 C7 C8 C9 -1.2(4) . . . . ?
C42 C41 C47 N46 178.29(19) . . . . ?
C42 C41 C47 C48 1.2(3) . . . . ?
C13 C18 C4 C5 67.0(2) . . . . ?
C13 C18 C4 C21 -65.0(3) . . . . ?
C13 C18 C17 C16 0.8(3) . . . . ?
C13 C12 C11 C10 58.4(3) . . . . ?
C13 C14 C15 C16 0.1(4) . . . . ?
C39 C25 C26 C27 -135.4(2) . . . . ?
C39 C25 C26 C31 43.5(3) . . . . ?
C39 C34 C35 C36 -2.3(4) . . . . ?
C39 C34 C33 C32 65.2(3) . . . . ?
C39 C38 C37 C36 -0.4(4) . . . . ?
C26 C25 C39 C34 -65.9(3) . . . . ?
C26 C25 C39 C38 112.7(2) . . . . ?
C26 C27 C28 C29 0.4(4) . . . . ?
C26 C31 C32 C33 9.6(4) . . . . ?
C26 C31 C30 C29 -0.7(4) . . . . ?
C34 C39 C38 C37 -2.4(3) . . . . ?
C34 C35 C36 C37 -0.6(4) . . . . ?
C34 C33 C32 C31 -62.7(3) . . . . ?
C17 C18 C4 C5 -110.2(2) . . . . ?
C17 C18 C4 C21 117.7(2) . . . . ?
C17 C18 C13 C12 175.2(2) . . . . ?
C17 C18 C13 C14 -1.4(3) . . . . ?
C17 C16 C15 C14 -0.7(4) . . . . ?
C38 C39 C34 C35 3.7(3) . . . . ?
C38 C39 C34 C33 -171.8(2) . . . . ?
C35 C34 C33 C32 -110.3(3) . . . . ?
C35 C36 C37 C38 1.9(4) . . . . ?
C9 C10 C11 C12 -179.9(2) . . . . ?
C48 C49 C50 C51 1.8(4) . . . . ?
C51 N46 C47 C41 -175.03(19) . . . . ?
C51 N46 C47 C48 2.1(3) . . . . ?
C11 C12 C13 C18 -71.0(3) . . . . ?
C11 C12 C13 C14 105.5(2) . . . . ?
C11 C10 C9 C8 -179.7(2) . . . . ?
C27 C26 C31 C32 -179.8(3) . . . . ?
C27 C26 C31 C30 0.6(4) . . . . ?
C31 C26 C27 C28 -0.5(4) . . . . ?
C33 C34 C35 C36 173.3(2) . . . . ?
C32 C31 C30 C29 179.6(3) . . . . ?
C28 C29 C30 C31 0.7(5) . . . . ?
C30 C31 C32 C33 -170.7(3) . . . . ?
C30 C29 C28 C27 -0.5(5) . . . . ?
