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#$Date: 2022-03-30 11:34:41 +0300 (Wed, 30 Mar 2022) $
#$Revision: 274112 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/49/8104949.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_8104949
loop_
_publ_author_name
'Guo, Kun-Peng'
_publ_section_title
;
 The crystal structure of {N 1,N
 2-bis[2,4-dimethyl-6-(4-(tert-butyl)phenyl)(phenyl)methyl]acenaphthylene-1,2-diimino-κ2
 N, N′}-dibromido-nickel(II) -- dichloromethane(1/2),
 C64H64Br2Cl4N2Ni
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              13
_journal_page_last               15
_journal_paper_doi               10.1515/ncrs-2021-0371
_journal_volume                  237
_journal_year                    2022
_chemical_formula_moiety         'C62 H60 Br2 N2 Ni, 2(C H2 Cl2)'
_chemical_formula_sum            'C64 H64 Br2 Cl4 N2 Ni'
_chemical_formula_weight         1221.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 125.038(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.9723(18)
_cell_length_b                   11.9826(6)
_cell_length_c                   18.4722(11)
_cell_measurement_reflns_used    5947
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      25.93
_cell_measurement_theta_min      2.55
_cell_volume                     5794.4(6)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003) [1]'
_computing_data_collection       'Bruker APEX II [1]'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003) [1]'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009) [2]'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009) [2]'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015) [3]'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018) [4]'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16288
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.428
_diffrn_reflns_theta_min         1.556
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.940
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.806891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0547 before and 0.0216 after correction.
The Ratio of minimum to maximum transmission is 0.8069.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_meas      .
_exptl_crystal_description       block
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.530
_refine_diff_density_min         -0.887
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         5909
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0536
_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)+(0.0940P)²+13.1136P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1524
_refine_ls_wR_factor_ref         0.1640
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4631
_reflns_number_total             5909
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2021-0371_suppl.cif
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8104949
_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.
;
_shelx_estimated_absorpt_t_max   0.944
_shelx_estimated_absorpt_t_min   0.909
_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. Uiso/Uaniso restraints and constraints
Uanis(C30) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C16(H16)
3.b Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B)
3.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C10(H10), C12(H12), C18(H18), C19(H19), C20(H20),
 C21(H21), C22(H22), C24(H24), C25(H25), C27(H27), C28(H28)
3.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.54132(2) 1.09105(4) 0.88296(3) 0.05779(18) Uani 1 1 d . . . . .
Ni1 Ni 0.500000 0.99384(5) 0.750000 0.03127(18) Uani 1 2 d S T P . .
N1 N 0.45757(10) 0.8660(2) 0.74872(17) 0.0282(6) Uani 1 1 d . . . . .
C1 C 0.47673(12) 0.7710(3) 0.7510(2) 0.0290(7) Uani 1 1 d . . . . .
C2 C 0.46427(13) 0.6540(3) 0.7546(2) 0.0327(7) Uani 1 1 d . . . . .
C3 C 0.500000 0.5902(4) 0.750000 0.0332(10) Uani 1 2 d S T P . .
C4 C 0.500000 0.4725(4) 0.750000 0.0396(11) Uani 1 2 d S T P . .
C5 C 0.46259(16) 0.4205(3) 0.7561(3) 0.0451(9) Uani 1 1 d . . . . .
H5 H 0.461220 0.343056 0.756846 0.054 Uiso 1 1 calc R U . . .
C6 C 0.42801(16) 0.4827(3) 0.7608(3) 0.0480(9) Uani 1 1 d . . . . .
H6 H 0.403724 0.445891 0.764590 0.058 Uiso 1 1 calc R U . . .
C7 C 0.42818(14) 0.6011(3) 0.7601(3) 0.0393(8) Uani 1 1 d . . . . .
H7 H 0.404490 0.641610 0.763353 0.047 Uiso 1 1 calc R U . . .
C8 C 0.41204(12) 0.8688(3) 0.7483(2) 0.0294(7) Uani 1 1 d . . . . .
C9 C 0.41792(13) 0.8635(3) 0.8294(2) 0.0329(7) Uani 1 1 d . . . . .
C10 C 0.37360(14) 0.8622(3) 0.8265(2) 0.0378(8) Uani 1 1 d . . . . .
H10 H 0.376355 0.859389 0.879406 0.045 Uiso 1 1 calc R U . . .
C11 C 0.32520(14) 0.8650(3) 0.7474(3) 0.0374(8) Uani 1 1 d . . . . .
C12 C 0.32137(13) 0.8730(3) 0.6695(2) 0.0338(7) Uani 1 1 d . . . . .
H12 H 0.289157 0.876324 0.616396 0.041 Uiso 1 1 calc R U . . .
C13 C 0.36451(12) 0.8763(3) 0.6681(2) 0.0293(7) Uani 1 1 d . . . . .
C14 C 0.47001(15) 0.8574(4) 0.9156(2) 0.0451(9) Uani 1 1 d . . . . .
H14A H 0.485535 0.786976 0.919692 0.068 Uiso 1 1 calc R U . . .
H14B H 0.466711 0.864585 0.963884 0.068 Uiso 1 1 calc R U . . .
H14C H 0.490980 0.916829 0.918209 0.068 Uiso 1 1 calc R U . . .
C15 C 0.27747(16) 0.8613(4) 0.7471(3) 0.0540(10) Uani 1 1 d . . . . .
H15A H 0.247852 0.873811 0.688073 0.081 Uiso 1 1 calc R U . . .
H15B H 0.279537 0.918268 0.785547 0.081 Uiso 1 1 calc R U . . .
H15C H 0.274939 0.789532 0.767334 0.081 Uiso 1 1 calc R U . . .
C16 C 0.36089(13) 0.8822(3) 0.5820(2) 0.0310(7) Uani 1 1 d . . . . .
H16 H 0.390060 0.926721 0.594427 0.037 Uiso 1 1 calc R U . . .
C17 C 0.31296(13) 0.9431(3) 0.5094(2) 0.0346(7) Uani 1 1 d . . . . .
C18 C 0.30946(16) 1.0568(3) 0.5187(3) 0.0489(9) Uani 1 1 d . . . . .
H18 H 0.336088 1.093910 0.568163 0.059 Uiso 1 1 calc R U . . .
C19 C 0.26629(19) 1.1156(4) 0.4542(3) 0.0590(11) Uani 1 1 d . . . . .
H19 H 0.264050 1.191795 0.461106 0.071 Uiso 1 1 calc R U . . .
C20 C 0.22651(16) 1.0615(4) 0.3796(3) 0.0573(11) Uani 1 1 d . . . . .
H20 H 0.197711 1.100993 0.336444 0.069 Uiso 1 1 calc R U . . .
C21 C 0.23001(16) 0.9512(4) 0.3702(3) 0.0546(11) Uani 1 1 d . . . . .
H21 H 0.203329 0.914780 0.320323 0.066 Uiso 1 1 calc R U . . .
C22 C 0.27272(15) 0.8908(3) 0.4338(3) 0.0449(9) Uani 1 1 d . . . . .
H22 H 0.274466 0.814765 0.425772 0.054 Uiso 1 1 calc R U . . .
C23 C 0.36703(12) 0.7663(3) 0.5549(2) 0.0326(7) Uani 1 1 d . . . . .
C24 C 0.33903(14) 0.6760(3) 0.5507(2) 0.0403(8) Uani 1 1 d . . . . .
H24 H 0.316309 0.684929 0.566364 0.048 Uiso 1 1 calc R U . . .
C25 C 0.34420(16) 0.5713(3) 0.5233(3) 0.0453(9) Uani 1 1 d . . . . .
H25 H 0.324185 0.512216 0.519506 0.054 Uiso 1 1 calc R U . . .
C26 C 0.37878(15) 0.5541(3) 0.5015(2) 0.0431(9) Uani 1 1 d . . . . .
C27 C 0.40683(16) 0.6454(3) 0.5066(3) 0.0465(9) Uani 1 1 d . . . . .
H27 H 0.430344 0.636545 0.492708 0.056 Uiso 1 1 calc R U . . .
C28 C 0.40084(14) 0.7503(3) 0.5321(2) 0.0397(8) Uani 1 1 d . . . . .
H28 H 0.419861 0.810190 0.533739 0.048 Uiso 1 1 calc R U . . .
C29 C 0.38289(17) 0.4404(4) 0.4680(3) 0.0525(10) Uani 1 1 d . . . . .
C30 C 0.4377(2) 0.4177(5) 0.4979(5) 0.099(2) Uani 1 1 d . U . . .
H30A H 0.447723 0.472759 0.472806 0.149 Uiso 1 1 calc R U . . .
H30B H 0.439677 0.344815 0.478382 0.149 Uiso 1 1 calc R U . . .
H30C H 0.460237 0.421265 0.561215 0.149 Uiso 1 1 calc R U . . .
C31 C 0.3644(3) 0.3448(4) 0.4983(5) 0.096(2) Uani 1 1 d . . . . .
H31A H 0.382381 0.347240 0.561400 0.144 Uiso 1 1 calc R U . . .
H31B H 0.370820 0.274737 0.481195 0.144 Uiso 1 1 calc R U . . .
H31C H 0.328418 0.352762 0.471153 0.144 Uiso 1 1 calc R U . . .
C32 C 0.3493(2) 0.4431(4) 0.3677(3) 0.0677(14) Uani 1 1 d . . . . .
H32A H 0.314282 0.452744 0.347180 0.101 Uiso 1 1 calc R U . . .
H32B H 0.352843 0.374261 0.345198 0.101 Uiso 1 1 calc R U . . .
H32C H 0.359434 0.504119 0.347357 0.101 Uiso 1 1 calc R U . . .
Cl1 Cl 0.40937(10) 0.8178(2) 0.3333(2) 0.1404(9) Uani 1 1 d . . . . .
Cl2 Cl 0.29885(8) 0.84487(15) 0.20692(13) 0.1120(6) Uani 1 1 d . . . . .
C33 C 0.3463(3) 0.8355(6) 0.3130(5) 0.108(2) Uani 1 1 d . . . . .
H33A H 0.339895 0.772661 0.338530 0.129 Uiso 1 1 calc R U . . .
H33B H 0.346742 0.902481 0.342960 0.129 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Br1 Ni1 Br1 119.89(4) 2_656 .
N1 Ni1 Br1 111.08(7) 2_656 2_656
N1 Ni1 Br1 111.07(7) . .
N1 Ni1 Br1 113.18(7) . 2_656
N1 Ni1 Br1 113.18(7) 2_656 .
N1 Ni1 N1 82.49(15) 2_656 .
C1 N1 Ni1 111.4(2) . .
C1 N1 C8 118.6(3) . .
C8 N1 Ni1 129.9(2) . .
N1 C1 C1 117.26(17) . 2_656
N1 C1 C2 135.4(3) . .
C2 C1 C1 107.31(18) . 2_656
C3 C2 C1 105.3(3) . .
C7 C2 C1 134.9(3) . .
C7 C2 C3 119.8(3) . .
C2 C3 C2 114.7(4) 2_656 .
C4 C3 C2 122.7(2) . 2_656
C4 C3 C2 122.7(2) . .
C5 C4 C3 116.2(2) 2_656 .
C5 C4 C3 116.2(2) . .
C5 C4 C5 127.5(5) 2_656 .
C4 C5 H5 119.5 . .
C6 C5 C4 121.0(4) . .
C6 C5 H5 119.5 . .
C5 C6 H6 118.9 . .
C5 C6 C7 122.2(4) . .
C7 C6 H6 118.9 . .
C2 C7 C6 118.1(3) . .
C2 C7 H7 121.0 . .
C6 C7 H7 121.0 . .
C9 C8 N1 118.4(3) . .
C13 C8 N1 119.1(3) . .
C13 C8 C9 122.5(3) . .
C8 C9 C14 121.4(3) . .
C10 C9 C8 116.9(3) . .
C10 C9 C14 121.7(3) . .
C9 C10 H10 118.8 . .
C9 C10 C11 122.4(3) . .
C11 C10 H10 118.8 . .
C10 C11 C15 120.8(3) . .
C12 C11 C10 118.6(3) . .
C12 C11 C15 120.7(4) . .
C11 C12 H12 119.1 . .
C11 C12 C13 121.8(3) . .
C13 C12 H12 119.1 . .
C8 C13 C12 117.8(3) . .
C8 C13 C16 119.7(3) . .
C12 C13 C16 122.4(3) . .
C9 C14 H14A 109.5 . .
C9 C14 H14B 109.5 . .
C9 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C11 C15 H15A 109.5 . .
C11 C15 H15B 109.5 . .
C11 C15 H15C 109.5 . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C13 C16 H16 106.7 . .
C17 C16 C13 112.0(3) . .
C17 C16 H16 106.7 . .
C17 C16 C23 113.6(3) . .
C23 C16 C13 110.6(3) . .
C23 C16 H16 106.7 . .
C18 C17 C16 118.3(3) . .
C18 C17 C22 118.2(3) . .
C22 C17 C16 123.5(3) . .
C17 C18 H18 119.9 . .
C17 C18 C19 120.2(4) . .
C19 C18 H18 119.9 . .
C18 C19 H19 119.8 . .
C20 C19 C18 120.4(4) . .
C20 C19 H19 119.8 . .
C19 C20 H20 120.3 . .
C21 C20 C19 119.4(4) . .
C21 C20 H20 120.3 . .
C20 C21 H21 119.4 . .
C20 C21 C22 121.1(4) . .
C22 C21 H21 119.4 . .
C17 C22 H22 119.7 . .
C21 C22 C17 120.6(4) . .
C21 C22 H22 119.7 . .
C24 C23 C16 122.1(3) . .
C24 C23 C28 118.1(3) . .
C28 C23 C16 119.8(3) . .
C23 C24 H24 119.4 . .
C23 C24 C25 121.1(3) . .
C25 C24 H24 119.4 . .
C24 C25 H25 119.5 . .
C26 C25 C24 121.1(4) . .
C26 C25 H25 119.5 . .
C25 C26 C29 121.0(4) . .
C27 C26 C25 117.0(3) . .
C27 C26 C29 121.9(4) . .
C26 C27 H27 119.1 . .
C26 C27 C28 121.8(3) . .
C28 C27 H27 119.1 . .
C23 C28 C27 120.8(3) . .
C23 C28 H28 119.6 . .
C27 C28 H28 119.6 . .
C30 C29 C26 111.0(4) . .
C30 C29 C31 109.7(5) . .
C31 C29 C26 112.0(4) . .
C32 C29 C26 108.0(3) . .
C32 C29 C30 107.8(4) . .
C32 C29 C31 108.1(5) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C29 C32 H32A 109.5 . .
C29 C32 H32B 109.5 . .
C29 C32 H32C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
Cl1 C33 H33A 108.8 . .
Cl1 C33 H33B 108.8 . .
Cl2 C33 Cl1 113.6(4) . .
Cl2 C33 H33A 108.8 . .
Cl2 C33 H33B 108.8 . .
H33A C33 H33B 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 Ni1 2.3256(5) .
Ni1 N1 2.037(3) .
Ni1 N1 2.037(3) 2_656
N1 C1 1.282(4) .
N1 C8 1.452(4) .
C1 C1 1.510(6) 2_656
C1 C2 1.470(4) .
C2 C3 1.417(4) .
C2 C7 1.371(5) .
C3 C4 1.409(7) .
C4 C5 1.409(5) 2_656
C4 C5 1.409(5) .
C5 H5 0.9300 .
C5 C6 1.377(6) .
C6 H6 0.9300 .
C6 C7 1.418(5) .
C7 H7 0.9300 .
C8 C9 1.400(4) .
C8 C13 1.389(5) .
C9 C10 1.387(5) .
C9 C14 1.507(5) .
C10 H10 0.9300 .
C10 C11 1.391(5) .
C11 C12 1.375(5) .
C11 C15 1.523(5) .
C12 H12 0.9300 .
C12 C13 1.395(5) .
C13 C16 1.529(4) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 H16 0.9800 .
C16 C17 1.522(5) .
C16 C23 1.527(5) .
C17 C18 1.386(6) .
C17 C22 1.391(5) .
C18 H18 0.9300 .
C18 C19 1.390(6) .
C19 H19 0.9300 .
C19 C20 1.388(7) .
C20 H20 0.9300 .
C20 C21 1.346(7) .
C21 H21 0.9300 .
C21 C22 1.388(6) .
C22 H22 0.9300 .
C23 C24 1.378(5) .
C23 C28 1.380(5) .
C24 H24 0.9300 .
C24 C25 1.398(5) .
C25 H25 0.9300 .
C25 C26 1.392(6) .
C26 C27 1.383(6) .
C26 C29 1.534(5) .
C27 H27 0.9300 .
C27 C28 1.392(5) .
C28 H28 0.9300 .
C29 C30 1.531(7) .
C29 C31 1.534(8) .
C29 C32 1.517(6) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
Cl1 C33 1.841(9) .
Cl2 C33 1.655(8) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
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
Ni1 N1 C1 C1 -3.3(4) . . . 2_656
Ni1 N1 C1 C2 177.4(3) . . . .
Ni1 N1 C8 C9 -93.1(3) . . . .
Ni1 N1 C8 C13 86.9(3) . . . .
N1 C1 C2 C3 176.4(3) . . . .
N1 C1 C2 C7 -2.9(7) . . . .
N1 C8 C9 C10 -177.7(3) . . . .
N1 C8 C9 C14 1.2(5) . . . .
N1 C8 C13 C12 176.8(3) . . . .
N1 C8 C13 C16 -0.3(4) . . . .
C1 N1 C8 C9 84.7(4) . . . .
C1 N1 C8 C13 -95.2(4) . . . .
C1 C1 C2 C3 -2.9(4) 2_656 . . .
C1 C1 C2 C7 177.8(4) 2_656 . . .
C1 C2 C3 C2 1.15(15) . . . 2_656
C1 C2 C3 C4 -178.85(15) . . . .
C1 C2 C7 C6 179.1(4) . . . .
C2 C3 C4 C5 179.2(2) 2_656 . . .
C2 C3 C4 C5 -0.8(2) 2_656 . . 2_656
C2 C3 C4 C5 179.2(2) . . . 2_656
C2 C3 C4 C5 -0.8(2) . . . .
C3 C2 C7 C6 -0.1(5) . . . .
C3 C4 C5 C6 0.6(4) . . . .
C4 C5 C6 C7 -0.2(6) . . . .
C5 C4 C5 C6 -179.4(4) 2_656 . . .
C5 C6 C7 C2 -0.1(6) . . . .
C7 C2 C3 C2 -179.4(4) . . . 2_656
C7 C2 C3 C4 0.6(4) . . . .
C8 N1 C1 C1 178.4(3) . . . 2_656
C8 N1 C1 C2 -0.8(5) . . . .
C8 C9 C10 C11 0.5(5) . . . .
C8 C13 C16 C17 -152.9(3) . . . .
C8 C13 C16 C23 79.2(4) . . . .
C9 C8 C13 C12 -3.1(5) . . . .
C9 C8 C13 C16 179.8(3) . . . .
C9 C10 C11 C12 -2.2(5) . . . .
C9 C10 C11 C15 178.8(3) . . . .
C10 C11 C12 C13 1.2(5) . . . .
C11 C12 C13 C8 1.4(5) . . . .
C11 C12 C13 C16 178.4(3) . . . .
C12 C13 C16 C17 30.1(4) . . . .
C12 C13 C16 C23 -97.8(4) . . . .
C13 C8 C9 C10 2.2(5) . . . .
C13 C8 C9 C14 -178.9(3) . . . .
C13 C16 C17 C18 68.7(4) . . . .
C13 C16 C17 C22 -112.1(4) . . . .
C13 C16 C23 C24 50.3(4) . . . .
C13 C16 C23 C28 -130.8(3) . . . .
C14 C9 C10 C11 -178.4(3) . . . .
C15 C11 C12 C13 -179.8(3) . . . .
C16 C17 C18 C19 -179.7(4) . . . .
C16 C17 C22 C21 179.8(3) . . . .
C16 C23 C24 C25 178.2(3) . . . .
C16 C23 C28 C27 -179.6(3) . . . .
C17 C16 C23 C24 -76.6(4) . . . .
C17 C16 C23 C28 102.2(4) . . . .
C17 C18 C19 C20 -0.6(7) . . . .
C18 C17 C22 C21 -1.0(6) . . . .
C18 C19 C20 C21 0.2(7) . . . .
C19 C20 C21 C22 -0.1(7) . . . .
C20 C21 C22 C17 0.5(6) . . . .
C22 C17 C18 C19 1.0(6) . . . .
C23 C16 C17 C18 -165.1(3) . . . .
C23 C16 C17 C22 14.1(5) . . . .
C23 C24 C25 C26 1.7(6) . . . .
C24 C23 C28 C27 -0.7(5) . . . .
C24 C25 C26 C27 -1.2(6) . . . .
C24 C25 C26 C29 -177.6(4) . . . .
C25 C26 C27 C28 -0.2(6) . . . .
C25 C26 C29 C30 -147.3(5) . . . .
C25 C26 C29 C31 -24.2(6) . . . .
C25 C26 C29 C32 94.7(5) . . . .
C26 C27 C28 C23 1.2(6) . . . .
C27 C26 C29 C30 36.6(6) . . . .
C27 C26 C29 C31 159.6(5) . . . .
C27 C26 C29 C32 -81.5(5) . . . .
C28 C23 C24 C25 -0.7(5) . . . .
C29 C26 C27 C28 176.1(4) . . . .
