#------------------------------------------------------------------------------
#$Date: 2025-01-06 16:11:22 +0200 (Mon, 06 Jan 2025) $
#$Revision: 297137 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/30/1573092.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_1573092
loop_
_publ_author_name
'Wang, Quanchao'
'Zhang, Qiuyue'
'Wang, Yizhou'
'Zou, Song'
'Ma, Yanping'
'Liang, Tongling'
'Sun, Wen-Hua'
_publ_section_title
;
 Axial-phenyl-constrained bis(imino)acenaphthene-nickel precatalysts
 enhance ethylene polymerization
;
_journal_issue                   48
_journal_name_full               'Polymer Chemistry'
_journal_page_first              4993
_journal_page_last               5006
_journal_paper_doi               10.1039/D4PY01110D
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C84 H88 Br4 N4 Ni2'
_chemical_formula_sum            'C84 H88 Br4 N4 Ni2'
_chemical_formula_weight         1590.64
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-08-16
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.05.22 svn.r1d9e7f8d for OlexSys, GUI svn.r6131)
;
_audit_update_record
;
2024-08-25 deposited with the CCDC.	2024-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                100.897(3)
_cell_angle_beta                 90.722(3)
_cell_angle_gamma                104.200(4)
_cell_formula_units_Z            1
_cell_length_a                   10.1206(4)
_cell_length_b                   11.7415(6)
_cell_length_c                   18.2647(5)
_cell_measurement_reflns_used    9719
_cell_measurement_temperature    169.98(11)
_cell_measurement_theta_max      75.5660
_cell_measurement_theta_min      3.9490
_cell_volume                     2062.19(15)
_computing_cell_refinement       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3-alpha (Bourhis et al., 2015)'
_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 0.993
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     82.00 176.00   0.50    0.83    --  103.25 125.00  90.00  188
  2  ω    151.00 176.00   0.50    0.83    --  103.25 106.00 -92.00   50
  3  ω     83.00 163.00   0.50    0.83    --  103.25 125.00-150.00  160
  4  ω     90.00 137.00   0.50    0.83    --  103.25 106.00 -92.00   94
  5  ω     87.00 157.00   0.50    0.83    --  103.25  61.00-180.00  140
  6  ω     93.00 178.00   0.50    0.83    --  103.25  30.00-120.00  170
  7  ω    -36.00  23.00   0.50    0.10    --  -46.95  38.00 -90.00  118
  8  ω    -67.00 -41.00   0.50    0.83    -- -104.50  61.00  60.00   52
  9  ω   -102.00 -35.00   0.50    0.83    -- -104.50  77.00 -90.00  134
 10  ω      4.00  61.00   0.50    0.10    --   46.95-106.00 168.00  114
 11  ω     62.00  91.00   0.50    0.10    --   46.95-125.00 150.00   58
 12  ω     54.00  95.00   0.50    0.10    --   46.95-125.00 -60.00   82
 13  ω     35.00 103.00   0.50    0.83    --  103.25-125.00-180.00  136
 14  ω     79.00 105.00   0.50    0.83    --  103.25 -94.00 -60.00   52
 15  ω     34.00 111.00   0.50    0.83    --  103.25-125.00 -30.00  154
 16  ω     32.00 102.00   0.50    0.83    --  103.25-125.00 150.00  140
 17  ω     46.00 107.00   0.50    0.83    --  103.25-106.00 168.00  122
 18  ω     52.00  87.00   0.50    0.83    --  103.25 -94.00   0.00   70
 19  ω     68.00  96.00   0.50    0.83    --  103.25 -94.00-180.00   56
 20  ω     36.00  62.00   0.50    0.83    --  103.25 -61.00-150.00   52
 21  ω    -11.00  30.00   0.50    0.10    --   46.95 -19.00 -90.00   82
 22  ω    -25.00  45.00   0.50    0.10    --   46.95 -38.00  30.00  140
 23  ω   -119.00 -74.00   0.50    0.10    --  -46.95-125.00-150.00   90
 24  ω   -174.00 -80.00   0.50    0.83    -- -104.50 -82.00-153.23  188
 25  ω   -114.00 -25.00   0.50    0.10    --  -46.95 -77.00-180.00  178
 26  ω   -172.00-146.00   0.50    0.83    -- -104.50 -58.00  18.23   52
 27  ω   -137.00 -89.00   0.50    0.83    -- -104.50 -58.00  18.23   96
 28  ω   -146.00 -93.00   0.50    0.83    -- -104.50 -45.00  60.00  106
 29  ω   -163.00 -85.00   0.50    0.83    -- -104.50-106.00 168.00  156
 30  ω   -147.00-120.00   0.50    0.83    -- -104.50 -30.00  90.00   54
 31  ω   -106.00 -80.00   0.50    0.83    -- -104.50 106.00 -92.00   52
 32  ω   -111.00 -72.00   0.50    0.83    -- -104.50 125.00-120.00   78
 33  ω    -80.00 -48.00   0.50    0.10    --  -46.95 106.00 -92.00   64
 34  ω    -40.00   1.00   0.50    0.10    --  -46.95 106.00 -92.00   82
 35  ω   -111.00 -66.00   0.50    0.83    -- -104.50 125.00  30.00   90
 36  ω   -109.00 -45.00   0.50    0.83    -- -104.50 114.00  26.52  128
;
_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      -0.1018674000
_diffrn_orient_matrix_UB_12      -0.0716619000
_diffrn_orient_matrix_UB_13      -0.0657274000
_diffrn_orient_matrix_UB_21      0.0756591000
_diffrn_orient_matrix_UB_22      0.0812154000
_diffrn_orient_matrix_UB_23      -0.0513508000
_diffrn_orient_matrix_UB_31      0.0929983000
_diffrn_orient_matrix_UB_32      -0.0856450000
_diffrn_orient_matrix_UB_33      -0.0211997000
_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  0.0618
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24318
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.747
_diffrn_reflns_theta_min         3.962
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.153
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_description       plate
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.891
_refine_diff_density_min         -0.960
_refine_diff_density_rms         0.109
_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     442
_refine_ls_number_reflns         8177
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0723
_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)+(0.0869P)²+7.3537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1871
_refine_ls_wR_factor_ref         0.1975
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6582
_reflns_number_total             8177
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4py01110d2.cif
_cod_data_source_block           Ni3
_cod_depositor_comments
'Adding full bibliography for 1573091--1573092.cif.'
_cod_database_code               1573092
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N Ni Br'
_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 99.26
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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
Br2 \\sim Br4: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 1.7A
Uanis(Br2) \\sim Ueq, Uanis(Br4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Others
 Sof(Br2)=1-FVAR(1)
 Sof(Br4)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C37(H37), C40(H40), C28(H28), C25(H25)
4.b Aromatic/amide H refined with riding coordinates:
 C35(H35), C33(H33), C34(H34), C10(H10), C9(H9), C4(H4), C6(H6), C21(H21),
 C18(H18), C23(H23), C22(H22), C17(H17), C5(H5), C16(H16), C14(H14), C15(H15)
4.c Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C39(H39A,H39B,H39C), C42(H42A,H42B,H42C), C38(H38A,H38B,
 H38C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C)
;
_platon_squeeze_void_probe_radius 1.20
_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 1.876
_oxdiff_exptl_absorpt_empirical_full_min 0.384
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.53129(6) 0.65290(6) 1.02701(3) 0.0487(2) Uani 1 1 d . . . . .
Br4 Br 0.7610(3) 0.5238(2) 0.8805(2) 0.0407(13) Uani 0.43(5) 1 d . U P A 1
Ni1 Ni 0.52650(8) 0.51922(8) 0.90600(4) 0.0379(2) Uani 1 1 d . . . . .
N2 N 0.5025(4) 0.6536(4) 0.8464(2) 0.0399(10) Uani 1 1 d . . . . .
N1 N 0.4339(4) 0.4120(4) 0.8051(2) 0.0425(10) Uani 1 1 d . . . . .
C2 C 0.4675(5) 0.6072(6) 0.7778(3) 0.0423(12) Uani 1 1 d . . . . .
C31 C 0.5053(6) 0.7764(6) 0.8712(3) 0.0467(13) Uani 1 1 d . . . . .
C19 C 0.3745(6) 0.2856(6) 0.7882(3) 0.0489(13) Uani 1 1 d . . . . .
C1 C 0.4274(5) 0.4744(6) 0.7544(3) 0.0455(13) Uani 1 1 d . . . . .
C32 C 0.3792(6) 0.8054(6) 0.8865(3) 0.0497(14) Uani 1 1 d . . . . .
C12 C 0.3858(6) 0.5603(7) 0.6551(3) 0.0543(15) Uani 1 1 d . . . . .
C11 C 0.3738(6) 0.4478(6) 0.6758(3) 0.0523(15) Uani 1 1 d . . . . .
C3 C 0.4410(6) 0.6583(6) 0.7124(3) 0.0504(14) Uani 1 1 d . . . . .
C36 C 0.6276(6) 0.8671(6) 0.8782(3) 0.0508(14) Uani 1 1 d . . . . .
C20 C 0.4474(7) 0.2076(6) 0.7516(4) 0.0601(16) Uani 1 1 d . . . . .
C37 C 0.7642(6) 0.8379(6) 0.8645(4) 0.0563(15) Uani 1 1 d . . . . .
H37 H 0.748951 0.748903 0.856071 0.068 Uiso 1 1 calc R U . . .
C35 C 0.6209(7) 0.9850(6) 0.8969(4) 0.0580(15) Uani 1 1 d . . . . .
H35 H 0.702536 1.047177 0.900966 0.070 Uiso 1 1 calc R U . . .
C7 C 0.3431(7) 0.5739(7) 0.5837(3) 0.0620(18) Uani 1 1 d . . . . .
C24 C 0.2403(6) 0.2461(7) 0.8115(3) 0.0570(16) Uani 1 1 d . . . . .
C40 C 0.2460(6) 0.7090(7) 0.8830(4) 0.0599(16) Uani 1 1 d . . . . .
H40 H 0.266889 0.629066 0.868742 0.072 Uiso 1 1 calc R U . . .
C33 C 0.3800(7) 0.9244(7) 0.9052(4) 0.0628(17) Uani 1 1 d . . . . .
H33 H 0.296247 0.945383 0.915295 0.075 Uiso 1 1 calc R U . . .
C34 C 0.4983(7) 1.0146(7) 0.9099(4) 0.0622(17) Uani 1 1 d . . . . .
H34 H 0.495354 1.096225 0.921918 0.075 Uiso 1 1 calc R U . . .
C10 C 0.3172(7) 0.3456(7) 0.6250(4) 0.0637(17) Uani 1 1 d . . . . .
H10 H 0.308149 0.268739 0.636747 0.076 Uiso 1 1 calc R U . . .
C9 C 0.2707(7) 0.3593(7) 0.5514(4) 0.0636(18) Uani 1 1 d . . . . .
H9 H 0.229203 0.289566 0.515258 0.076 Uiso 1 1 calc R U . . .
C41 C 0.1828(7) 0.7154(8) 0.9590(4) 0.071(2) Uani 1 1 d . . . . .
H41A H 0.248035 0.706721 0.996352 0.107 Uiso 1 1 calc R U . . .
H41B H 0.099291 0.650609 0.955280 0.107 Uiso 1 1 calc R U . . .
H41C H 0.160561 0.792842 0.973908 0.107 Uiso 1 1 calc R U . . .
C13 C 0.2322(7) 0.4747(7) 0.4570(4) 0.0595(16) Uani 1 1 d . . . . .
C28 C 0.1649(6) 0.3328(7) 0.8498(4) 0.0635(18) Uani 1 1 d . . . . .
H28 H 0.235051 0.405063 0.876456 0.076 Uiso 1 1 calc R U . . .
C4 C 0.4602(8) 0.7732(7) 0.6996(4) 0.0647(18) Uani 1 1 d . . . . .
H4 H 0.494663 0.840817 0.738598 0.078 Uiso 1 1 calc R U . . .
C6 C 0.3707(8) 0.6942(7) 0.5735(4) 0.0679(19) Uani 1 1 d . . . . .
H6 H 0.347663 0.708773 0.526095 0.082 Uiso 1 1 calc R U . . .
C8 C 0.2851(7) 0.4672(7) 0.5335(4) 0.0590(16) Uani 1 1 d . . . . .
C25 C 0.5933(7) 0.2487(7) 0.7294(4) 0.0647(17) Uani 1 1 d . . . . .
H25 H 0.620482 0.338272 0.742374 0.078 Uiso 1 1 calc R U . . .
C21 C 0.3824(9) 0.0863(7) 0.7371(4) 0.0722(19) Uani 1 1 d . . . . .
H21 H 0.429309 0.030472 0.712619 0.087 Uiso 1 1 calc R U . . .
C18 C 0.2760(7) 0.4174(8) 0.3935(4) 0.0680(19) Uani 1 1 d . . . . .
H18 H 0.339821 0.370957 0.396776 0.082 Uiso 1 1 calc R U . . .
C39 C 0.8652(8) 0.8925(9) 0.9307(5) 0.083(2) Uani 1 1 d . . . . .
H39A H 0.891911 0.979770 0.935626 0.125 Uiso 1 1 calc R U . . .
H39B H 0.946193 0.860898 0.923292 0.125 Uiso 1 1 calc R U . . .
H39C H 0.823150 0.872178 0.976090 0.125 Uiso 1 1 calc R U . . .
C42 C 0.1439(7) 0.7188(9) 0.8228(5) 0.076(2) Uani 1 1 d . . . . .
H42A H 0.124968 0.797969 0.834339 0.115 Uiso 1 1 calc R U . . .
H42B H 0.058760 0.656669 0.821819 0.115 Uiso 1 1 calc R U . . .
H42C H 0.182856 0.707834 0.773887 0.115 Uiso 1 1 calc R U . . .
C23 C 0.1825(8) 0.1244(8) 0.7947(5) 0.076(2) Uani 1 1 d . . . . .
H23 H 0.092716 0.094421 0.809117 0.091 Uiso 1 1 calc R U . . .
C38 C 0.8234(8) 0.8794(9) 0.7942(5) 0.081(2) Uani 1 1 d . . . . .
H38A H 0.760558 0.838158 0.750686 0.121 Uiso 1 1 calc R U . . .
H38B H 0.911881 0.860246 0.786721 0.121 Uiso 1 1 calc R U . . .
H38C H 0.835621 0.966110 0.800200 0.121 Uiso 1 1 calc R U . . .
C29 C 0.0830(7) 0.3749(9) 0.7939(5) 0.081(2) Uani 1 1 d . . . . .
H29A H 0.145932 0.422509 0.764162 0.122 Uiso 1 1 calc R U . . .
H29B H 0.026933 0.424076 0.820932 0.122 Uiso 1 1 calc R U . . .
H29C H 0.023863 0.305060 0.760685 0.122 Uiso 1 1 calc R U . . .
C22 C 0.2510(10) 0.0446(8) 0.7575(5) 0.086(3) Uani 1 1 d . . . . .
H22 H 0.207825 -0.038697 0.746036 0.103 Uiso 1 1 calc R U . . .
C17 C 0.2275(8) 0.4267(8) 0.3240(4) 0.073(2) Uani 1 1 d . . . . .
H17 H 0.260713 0.388467 0.280040 0.088 Uiso 1 1 calc R U . . .
C5 C 0.4276(9) 0.7879(8) 0.6278(4) 0.075(2) Uani 1 1 d . . . . .
H5 H 0.446515 0.866331 0.617356 0.090 Uiso 1 1 calc R U . . .
C16 C 0.1320(8) 0.4905(9) 0.3178(4) 0.081(2) Uani 1 1 d . . . . .
H16 H 0.097703 0.493798 0.269823 0.097 Uiso 1 1 calc R U . . .
C14 C 0.1380(8) 0.5443(8) 0.4515(4) 0.073(2) Uani 1 1 d . . . . .
H14 H 0.110063 0.587373 0.495509 0.088 Uiso 1 1 calc R U . . .
C15 C 0.0855(8) 0.5499(10) 0.3811(4) 0.084(3) Uani 1 1 d . . . . .
H15 H 0.019284 0.593688 0.376998 0.100 Uiso 1 1 calc R U . . .
C30 C 0.0715(8) 0.2863(10) 0.9083(5) 0.088(3) Uani 1 1 d . . . . .
H30A H -0.003591 0.219550 0.883613 0.132 Uiso 1 1 calc R U . . .
H30B H 0.034226 0.350912 0.935032 0.132 Uiso 1 1 calc R U . . .
H30C H 0.123700 0.258680 0.943771 0.132 Uiso 1 1 calc R U . . .
C26 C 0.6048(11) 0.2111(10) 0.6451(5) 0.096(3) Uani 1 1 d . . . . .
H26A H 0.574490 0.123656 0.630332 0.144 Uiso 1 1 calc R U . . .
H26B H 0.700095 0.238161 0.633001 0.144 Uiso 1 1 calc R U . . .
H26C H 0.547355 0.247588 0.618054 0.144 Uiso 1 1 calc R U . . .
C27 C 0.6896(9) 0.2032(9) 0.7741(6) 0.086(2) Uani 1 1 d . . . . .
H27A H 0.684566 0.233650 0.827551 0.129 Uiso 1 1 calc R U . . .
H27B H 0.783220 0.231263 0.759793 0.129 Uiso 1 1 calc R U . . .
H27C H 0.663272 0.115403 0.763937 0.129 Uiso 1 1 calc R U . . .
Br2 Br 0.7582(3) 0.5205(4) 0.87889(14) 0.064(2) Uani 0.57(5) 1 d . U 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
Ni1 Br1 Ni1 92.33(3) . 2_667 ?
Br1 Ni1 Br1 87.67(3) . 2_667 ?
Br4 Ni1 Br1 106.64(10) . . ?
Br4 Ni1 Br1 100.59(7) . 2_667 ?
N2 Ni1 Br1 92.13(12) . . ?
N2 Ni1 Br1 160.64(12) . 2_667 ?
N2 Ni1 Br4 98.01(13) . . ?
N2 Ni1 Br2 98.21(13) . . ?
N1 Ni1 Br1 154.58(12) . . ?
N1 Ni1 Br1 92.41(14) . 2_667 ?
N1 Ni1 Br4 98.33(15) . . ?
N1 Ni1 N2 79.58(18) . . ?
N1 Ni1 Br2 97.33(14) . . ?
Br2 Ni1 Br1 107.67(9) . . ?
C2 N2 Ni1 110.4(4) . . ?
C2 N2 C31 117.7(5) . . ?
C31 N2 Ni1 131.6(3) . . ?
C19 N1 Ni1 128.7(4) . . ?
C1 N1 Ni1 112.0(4) . . ?
C1 N1 C19 119.2(5) . . ?
N2 C2 C1 118.9(5) . . ?
N2 C2 C3 133.0(6) . . ?
C3 C2 C1 107.7(5) . . ?
C32 C31 N2 117.6(5) . . ?
C36 C31 N2 121.7(5) . . ?
C36 C31 C32 120.7(6) . . ?
C20 C19 N1 120.5(5) . . ?
C20 C19 C24 123.2(6) . . ?
C24 C19 N1 116.3(6) . . ?
N1 C1 C2 117.6(5) . . ?
N1 C1 C11 135.5(6) . . ?
C11 C1 C2 106.5(5) . . ?
C31 C32 C40 122.0(6) . . ?
C33 C32 C31 117.8(6) . . ?
C33 C32 C40 120.3(5) . . ?
C11 C12 C7 124.0(7) . . ?
C3 C12 C11 113.8(5) . . ?
C3 C12 C7 122.2(7) . . ?
C12 C11 C1 106.2(5) . . ?
C10 C11 C1 134.8(7) . . ?
C10 C11 C12 119.0(6) . . ?
C12 C3 C2 105.8(6) . . ?
C4 C3 C2 134.3(6) . . ?
C4 C3 C12 119.9(6) . . ?
C31 C36 C37 121.6(6) . . ?
C35 C36 C31 118.4(6) . . ?
C35 C36 C37 120.0(6) . . ?
C19 C20 C25 123.5(6) . . ?
C21 C20 C19 116.9(7) . . ?
C21 C20 C25 119.6(7) . . ?
C36 C37 H37 107.9 . . ?
C36 C37 C38 111.0(6) . . ?
C39 C37 C36 111.8(6) . . ?
C39 C37 H37 107.9 . . ?
C39 C37 C38 110.1(6) . . ?
C38 C37 H37 107.9 . . ?
C36 C35 H35 119.3 . . ?
C36 C35 C34 121.4(6) . . ?
C34 C35 H35 119.3 . . ?
C6 C7 C12 114.8(6) . . ?
C8 C7 C12 115.2(7) . . ?
C8 C7 C6 129.9(7) . . ?
C19 C24 C28 121.5(6) . . ?
C23 C24 C19 116.4(7) . . ?
C23 C24 C28 122.1(6) . . ?
C32 C40 H40 108.0 . . ?
C32 C40 C41 111.5(6) . . ?
C32 C40 C42 110.8(6) . . ?
C41 C40 H40 108.0 . . ?
C41 C40 C42 110.5(6) . . ?
C42 C40 H40 108.0 . . ?
C32 C33 H33 118.9 . . ?
C32 C33 C34 122.3(6) . . ?
C34 C33 H33 118.9 . . ?
C35 C34 H34 120.3 . . ?
C33 C34 C35 119.3(7) . . ?
C33 C34 H34 120.3 . . ?
C11 C10 H10 121.4 . . ?
C11 C10 C9 117.2(7) . . ?
C9 C10 H10 121.4 . . ?
C10 C9 H9 119.0 . . ?
C8 C9 C10 122.1(6) . . ?
C8 C9 H9 119.0 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C18 C13 C8 121.1(6) . . ?
C18 C13 C14 119.5(6) . . ?
C14 C13 C8 119.4(6) . . ?
C24 C28 H28 107.0 . . ?
C24 C28 C29 111.8(6) . . ?
C24 C28 C30 114.1(7) . . ?
C29 C28 H28 107.0 . . ?
C30 C28 H28 107.0 . . ?
C30 C28 C29 109.5(6) . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.4(7) . . ?
C5 C4 H4 120.8 . . ?
C7 C6 H6 118.6 . . ?
C5 C6 C7 122.7(7) . . ?
C5 C6 H6 118.6 . . ?
C7 C8 C13 118.2(7) . . ?
C9 C8 C7 122.5(7) . . ?
C9 C8 C13 119.2(7) . . ?
C20 C25 H25 107.6 . . ?
C20 C25 C26 111.7(7) . . ?
C26 C25 H25 107.6 . . ?
C27 C25 C20 110.4(7) . . ?
C27 C25 H25 107.6 . . ?
C27 C25 C26 111.6(7) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.6(8) . . ?
C22 C21 H21 119.2 . . ?
C13 C18 H18 119.9 . . ?
C13 C18 C17 120.2(7) . . ?
C17 C18 H18 119.9 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C24 C23 H23 119.0 . . ?
C24 C23 C22 122.0(8) . . ?
C22 C23 H23 119.0 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C21 C22 C23 119.9(8) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C18 C17 H17 119.6 . . ?
C16 C17 C18 120.9(7) . . ?
C16 C17 H17 119.6 . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.7(8) . . ?
C6 C5 H5 119.2 . . ?
C17 C16 H16 119.8 . . ?
C17 C16 C15 120.4(7) . . ?
C15 C16 H16 119.8 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(7) . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 118.9(8) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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 2.4495(10) . ?
Br1 Ni1 2.5093(10) 2_667 ?
Br4 Ni1 2.413(3) . ?
Ni1 N2 2.136(5) . ?
Ni1 N1 2.088(4) . ?
Ni1 Br2 2.399(3) . ?
N2 C2 1.276(7) . ?
N2 C31 1.421(8) . ?
N1 C19 1.430(8) . ?
N1 C1 1.295(7) . ?
C2 C1 1.487(9) . ?
C2 C3 1.483(7) . ?
C31 C32 1.417(8) . ?
C31 C36 1.407(9) . ?
C19 C20 1.394(9) . ?
C19 C24 1.422(8) . ?
C1 C11 1.477(7) . ?
C32 C40 1.525(9) . ?
C32 C33 1.372(10) . ?
C12 C11 1.419(10) . ?
C12 C3 1.396(10) . ?
C12 C7 1.419(9) . ?
C11 C10 1.362(10) . ?
C3 C4 1.380(10) . ?
C36 C37 1.517(8) . ?
C36 C35 1.380(10) . ?
C20 C25 1.521(10) . ?
C20 C21 1.388(11) . ?
C37 H37 1.0000 . ?
C37 C39 1.507(10) . ?
C37 C38 1.535(10) . ?
C35 H35 0.9500 . ?
C35 C34 1.380(10) . ?
C7 C6 1.419(11) . ?
C7 C8 1.395(10) . ?
C24 C28 1.495(11) . ?
C24 C23 1.377(11) . ?
C40 H40 1.0000 . ?
C40 C41 1.533(9) . ?
C40 C42 1.538(10) . ?
C33 H33 0.9500 . ?
C33 C34 1.380(11) . ?
C34 H34 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.470(10) . ?
C9 H9 0.9500 . ?
C9 C8 1.342(11) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C13 C8 1.516(9) . ?
C13 C18 1.364(10) . ?
C13 C14 1.414(11) . ?
C28 H28 1.0000 . ?
C28 C29 1.531(10) . ?
C28 C30 1.526(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.401(9) . ?
C6 H6 0.9500 . ?
C6 C5 1.337(11) . ?
C25 H25 1.0000 . ?
C25 C26 1.535(11) . ?
C25 C27 1.517(12) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(13) . ?
C18 H18 0.9500 . ?
C18 C17 1.388(10) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C22 1.382(13) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C22 H22 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.376(12) . ?
C5 H5 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.383(12) . ?
C14 H14 0.9500 . ?
C14 C15 1.404(10) . ?
C15 H15 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
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 C2 C1 10.3(5) . . . . ?
Ni1 N2 C2 C3 -178.3(5) . . . . ?
Ni1 N2 C31 C32 -92.7(6) . . . . ?
Ni1 N2 C31 C36 89.3(6) . . . . ?
Ni1 N1 C19 C20 -99.4(6) . . . . ?
Ni1 N1 C19 C24 79.9(6) . . . . ?
Ni1 N1 C1 C2 -7.7(5) . . . . ?
Ni1 N1 C1 C11 -179.4(5) . . . . ?
N2 C2 C1 N1 -2.0(7) . . . . ?
N2 C2 C1 C11 171.9(4) . . . . ?
N2 C2 C3 C12 -170.9(5) . . . . ?
N2 C2 C3 C4 9.7(11) . . . . ?
N2 C31 C32 C40 4.8(8) . . . . ?
N2 C31 C32 C33 -175.3(5) . . . . ?
N2 C31 C36 C37 -4.1(8) . . . . ?
N2 C31 C36 C35 175.0(5) . . . . ?
N1 C19 C20 C25 1.9(10) . . . . ?
N1 C19 C20 C21 -179.9(6) . . . . ?
N1 C19 C24 C28 1.5(8) . . . . ?
N1 C19 C24 C23 179.5(6) . . . . ?
N1 C1 C11 C12 173.5(6) . . . . ?
N1 C1 C11 C10 -4.6(11) . . . . ?
C2 N2 C31 C32 79.7(6) . . . . ?
C2 N2 C31 C36 -98.3(6) . . . . ?
C2 C1 C11 C12 1.2(6) . . . . ?
C2 C1 C11 C10 -176.9(7) . . . . ?
C2 C3 C4 C5 177.1(7) . . . . ?
C31 N2 C2 C1 -163.7(4) . . . . ?
C31 N2 C2 C3 7.7(8) . . . . ?
C31 C32 C40 C41 118.5(7) . . . . ?
C31 C32 C40 C42 -118.0(7) . . . . ?
C31 C32 C33 C34 -0.5(10) . . . . ?
C31 C36 C37 C39 -124.4(7) . . . . ?
C31 C36 C37 C38 112.3(7) . . . . ?
C31 C36 C35 C34 1.1(9) . . . . ?
C19 N1 C1 C2 169.3(4) . . . . ?
C19 N1 C1 C11 -2.4(9) . . . . ?
C19 C20 C25 C26 -122.2(8) . . . . ?
C19 C20 C25 C27 113.0(8) . . . . ?
C19 C20 C21 C22 0.5(11) . . . . ?
C19 C24 C28 C29 88.9(7) . . . . ?
C19 C24 C28 C30 -146.1(7) . . . . ?
C19 C24 C23 C22 0.3(11) . . . . ?
C1 N1 C19 C20 84.1(7) . . . . ?
C1 N1 C19 C24 -96.6(6) . . . . ?
C1 C2 C3 C12 1.2(6) . . . . ?
C1 C2 C3 C4 -178.2(6) . . . . ?
C1 C11 C10 C9 177.4(6) . . . . ?
C32 C31 C36 C37 178.0(5) . . . . ?
C32 C31 C36 C35 -3.0(8) . . . . ?
C32 C33 C34 C35 -1.4(11) . . . . ?
C12 C11 C10 C9 -0.5(9) . . . . ?
C12 C3 C4 C5 -2.2(10) . . . . ?
C12 C7 C6 C5 -2.4(11) . . . . ?
C12 C7 C8 C9 -0.1(9) . . . . ?
C12 C7 C8 C13 177.7(6) . . . . ?
C11 C12 C3 C2 -0.4(6) . . . . ?
C11 C12 C3 C4 179.1(6) . . . . ?
C11 C12 C7 C6 -177.0(6) . . . . ?
C11 C12 C7 C8 0.9(9) . . . . ?
C11 C10 C9 C8 1.3(10) . . . . ?
C3 C2 C1 N1 -175.4(4) . . . . ?
C3 C2 C1 C11 -1.5(5) . . . . ?
C3 C12 C11 C1 -0.5(7) . . . . ?
C3 C12 C11 C10 178.0(6) . . . . ?
C3 C12 C7 C6 4.6(9) . . . . ?
C3 C12 C7 C8 -177.5(5) . . . . ?
C3 C4 C5 C6 4.5(12) . . . . ?
C36 C31 C32 C40 -177.2(5) . . . . ?
C36 C31 C32 C33 2.7(8) . . . . ?
C36 C35 C34 C33 1.1(10) . . . . ?
C20 C19 C24 C28 -179.2(6) . . . . ?
C20 C19 C24 C23 -1.3(9) . . . . ?
C20 C21 C22 C23 -1.4(13) . . . . ?
C37 C36 C35 C34 -179.9(6) . . . . ?
C35 C36 C37 C39 56.6(8) . . . . ?
C35 C36 C37 C38 -66.7(8) . . . . ?
C7 C12 C11 C1 -179.0(5) . . . . ?
C7 C12 C11 C10 -0.5(9) . . . . ?
C7 C12 C3 C2 178.1(5) . . . . ?
C7 C12 C3 C4 -2.4(9) . . . . ?
C7 C6 C5 C4 -2.1(13) . . . . ?
C24 C19 C20 C25 -177.3(6) . . . . ?
C24 C19 C20 C21 0.9(10) . . . . ?
C24 C23 C22 C21 1.0(13) . . . . ?
C40 C32 C33 C34 179.3(6) . . . . ?
C33 C32 C40 C41 -61.3(8) . . . . ?
C33 C32 C40 C42 62.2(8) . . . . ?
C10 C9 C8 C7 -1.0(10) . . . . ?
C10 C9 C8 C13 -178.8(6) . . . . ?
C13 C18 C17 C16 -2.0(13) . . . . ?
C13 C14 C15 C16 -2.7(14) . . . . ?
C28 C24 C23 C22 178.3(7) . . . . ?
C6 C7 C8 C9 177.4(7) . . . . ?
C6 C7 C8 C13 -4.8(11) . . . . ?
C8 C7 C6 C5 -179.9(8) . . . . ?
C8 C13 C18 C17 -179.2(7) . . . . ?
C8 C13 C14 C15 -178.5(8) . . . . ?
C25 C20 C21 C22 178.7(7) . . . . ?
C21 C20 C25 C26 59.7(10) . . . . ?
C21 C20 C25 C27 -65.1(9) . . . . ?
C18 C13 C8 C7 125.2(8) . . . . ?
C18 C13 C8 C9 -57.0(10) . . . . ?
C18 C13 C14 C15 2.7(12) . . . . ?
C18 C17 C16 C15 2.0(14) . . . . ?
C23 C24 C28 C29 -88.9(8) . . . . ?
C23 C24 C28 C30 36.0(9) . . . . ?
C17 C16 C15 C14 0.3(14) . . . . ?
C14 C13 C8 C7 -53.6(9) . . . . ?
C14 C13 C8 C9 124.3(8) . . . . ?
C14 C13 C18 C17 -0.4(12) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.003 0.000 0.500 361 43 ' '
