#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/02/7020222.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_7020222
loop_
_publ_author_name
'Sun, Wen-Hua'
'Song, Shengju'
'Li, Baixiang'
'Redshaw, Carl'
'Hao, Xiang'
'Li, Yue-Sheng'
'Wang, Fosong'
_publ_section_title
;
 Ethylene polymerization by 2-iminopyridylnickel halide complexes:
 synthesis, characterization and catalytic influence of the benzhydryl
 group.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11999
_journal_page_last               12010
_journal_paper_doi               10.1039/c2dt30989k
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C78 H64 Br2 N4 Ni'
_chemical_formula_weight         1275.82
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.80(3)
_cell_angle_beta                 112.89(3)
_cell_angle_gamma                93.79(3)
_cell_formula_units_Z            1
_cell_length_a                   11.955(2)
_cell_length_b                   12.075(2)
_cell_length_c                   14.474(3)
_cell_measurement_reflns_used    17090
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.54
_cell_volume                     1907.0(8)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17090
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.342
_exptl_absorpt_correction_T_max  0.7217
_exptl_absorpt_correction_T_min  0.6027
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             658
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.26
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         8677
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0679P)²+2.4735P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1486
_refine_ls_wR_factor_ref         0.1538
_reflns_number_gt                7192
_reflns_number_total             8677
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30989k.txt
_cod_data_source_block           D7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1907.0(6)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C78 H64 Br2 N4 Ni1'
_cod_database_code               7020222
#BEGIN Tags that were not found in dictionaries:
_refine_ls_r_factor_ref          0.0635
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Br1 Br -0.10671(3) -0.17368(3) 0.37525(2) 0.03096(12) Uani 1 1 d .
Ni1 Ni 0.0000 0.0000 0.5000 0.01950(13) Uani 1 2 d S
N1 N -0.1502(2) 0.0846(2) 0.4496(2) 0.0230(5) Uani 1 1 d .
N2 N 0.0295(2) 0.0888(2) 0.37747(18) 0.0184(5) Uani 1 1 d .
C1 C -0.2403(3) 0.0814(3) 0.4830(3) 0.0279(7) Uani 1 1 d .
H1A H -0.2383 0.0337 0.5307 0.033 Uiso 1 1 calc R
C2 C -0.3370(3) 0.1469(3) 0.4490(3) 0.0319(8) Uani 1 1 d .
H2A H -0.3992 0.1415 0.4724 0.038 Uiso 1 1 calc R
C3 C -0.3388(3) 0.2208(3) 0.3792(3) 0.0326(8) Uani 1 1 d .
H3A H -0.4006 0.2672 0.3565 0.039 Uiso 1 1 calc R
C4 C -0.2454(3) 0.2227(3) 0.3446(3) 0.0289(7) Uani 1 1 d .
H4A H -0.2448 0.2698 0.2971 0.035 Uiso 1 1 calc R
C5 C -0.1540(3) 0.1549(3) 0.3810(2) 0.0216(6) Uani 1 1 d .
C6 C -0.0553(3) 0.1537(3) 0.3449(2) 0.0218(6) Uani 1 1 d .
H6A H -0.0538 0.2006 0.2975 0.026 Uiso 1 1 calc R
C7 C 0.1150(3) 0.0871(3) 0.3288(2) 0.0202(6) Uani 1 1 d .
C8 C 0.0826(3) 0.0165(3) 0.2376(2) 0.0211(6) Uani 1 1 d .
C9 C 0.1683(3) 0.0111(3) 0.1943(2) 0.0231(6) Uani 1 1 d .
H9A H 0.1482 -0.0354 0.1343 0.028 Uiso 1 1 calc R
C10 C 0.2828(3) 0.0727(3) 0.2375(2) 0.0238(6) Uani 1 1 d .
C11 C 0.3092(3) 0.1444(3) 0.3249(2) 0.0217(6) Uani 1 1 d .
H11A H 0.3843 0.1879 0.3534 0.026 Uiso 1 1 calc R
C12 C 0.2272(3) 0.1538(2) 0.3715(2) 0.0205(6) Uani 1 1 d .
C13 C -0.0434(3) -0.0495(3) 0.1877(2) 0.0208(6) Uani 1 1 d .
H13A H -0.0617 -0.0762 0.2429 0.025 Uiso 1 1 calc R
C14 C 0.3738(3) 0.0641(3) 0.1893(3) 0.0321(8) Uani 1 1 d .
H14A H 0.4470 0.1123 0.2293 0.048 Uiso 1 1 calc R
H14B H 0.3395 0.0862 0.1226 0.048 Uiso 1 1 calc R
H14C H 0.3928 -0.0117 0.1854 0.048 Uiso 1 1 calc R
C15 C 0.2558(3) 0.2404(3) 0.4638(2) 0.0236(6) Uani 1 1 d .
H15A H 0.2173 0.2077 0.5053 0.028 Uiso 1 1 calc R
C16 C -0.1185(3) -0.1724(3) 0.0182(2) 0.0282(7) Uani 1 1 d .
H16A H -0.1704 -0.1197 -0.0113 0.034 Uiso 1 1 calc R
C17 C -0.1157(4) -0.2697(3) -0.0404(3) 0.0369(8) Uani 1 1 d .
H17A H -0.1677 -0.2826 -0.1084 0.044 Uiso 1 1 calc R
C18 C -0.0365(4) -0.3457(3) 0.0020(3) 0.0405(9) Uani 1 1 d .
H18A H -0.0326 -0.4086 -0.0380 0.049 Uiso 1 1 calc R
C19 C 0.0374(4) -0.3296(3) 0.1035(3) 0.0370(8) Uani 1 1 d .
H19A H 0.0899 -0.3822 0.1324 0.044 Uiso 1 1 calc R
C20 C 0.0331(3) -0.2340(3) 0.1629(3) 0.0300(7) Uani 1 1 d .
H20A H 0.0823 -0.2235 0.2316 0.036 Uiso 1 1 calc R
C21 C -0.0437(3) -0.1548(3) 0.1205(2) 0.0228(6) Uani 1 1 d .
C22 C -0.1435(3) 0.0234(3) 0.1359(2) 0.0251(7) Uani 1 1 d .
C23 C -0.2581(3) 0.0015(3) 0.1370(3) 0.0331(8) Uani 1 1 d .
H23A H -0.2734 -0.0588 0.1679 0.040 Uiso 1 1 calc R
C23A C -0.1249(3) 0.1122(3) 0.0858(3) 0.0315(7) Uani 1 1 d .
H23B H -0.0496 0.1266 0.0819 0.038 Uiso 1 1 calc R
C24 C -0.3511(4) 0.0685(4) 0.0924(3) 0.0472(11) Uani 1 1 d .
H24A H -0.4275 0.0529 0.0939 0.057 Uiso 1 1 calc R
C24A C -0.2159(4) 0.1787(4) 0.0421(3) 0.0444(10) Uani 1 1 d .
H24B H -0.2014 0.2380 0.0097 0.053 Uiso 1 1 calc R
C25 C -0.3292(4) 0.1573(4) 0.0464(3) 0.0500(11) Uani 1 1 d .
H25A H -0.3902 0.2032 0.0182 0.060 Uiso 1 1 calc R
C28 C 0.1965(3) 0.3463(3) 0.4329(3) 0.0249(6) Uani 1 1 d .
C29 C 0.1486(3) 0.3730(3) 0.3345(3) 0.0344(8) Uani 1 1 d .
H29A H 0.1552 0.3257 0.2831 0.041 Uiso 1 1 calc R
C30 C 0.0905(4) 0.4703(4) 0.3115(4) 0.0492(11) Uani 1 1 d .
H30A H 0.0564 0.4854 0.2447 0.059 Uiso 1 1 calc R
C31 C 0.0836(4) 0.5425(4) 0.3855(5) 0.0551(13) Uani 1 1 d .
H31A H 0.0475 0.6082 0.3702 0.066 Uiso 1 1 calc R
C32 C 0.1305(4) 0.5177(3) 0.4833(4) 0.0513(12) Uani 1 1 d .
H32A H 0.1243 0.5666 0.5338 0.062 Uiso 1 1 calc R
C33 C 0.1872(3) 0.4211(3) 0.5085(3) 0.0372(8) Uani 1 1 d .
H33A H 0.2189 0.4062 0.5753 0.045 Uiso 1 1 calc R
C34 C 0.3910(3) 0.2627(3) 0.5296(2) 0.0243(6) Uani 1 1 d .
C35 C 0.4669(3) 0.3459(3) 0.5146(2) 0.0255(7) Uani 1 1 d .
H35A H 0.4339 0.3895 0.4625 0.031 Uiso 1 1 calc R
C35A C 0.4450(4) 0.1991(3) 0.6087(3) 0.0379(9) Uani 1 1 d .
H35B H 0.3968 0.1435 0.6211 0.045 Uiso 1 1 calc R
C36 C 0.5900(3) 0.3647(3) 0.5755(3) 0.0350(8) Uani 1 1 d .
H36A H 0.6388 0.4211 0.5648 0.042 Uiso 1 1 calc R
C36A C 0.5677(4) 0.2171(4) 0.6686(3) 0.0465(10) Uani 1 1 d .
H36B H 0.6012 0.1730 0.7202 0.056 Uiso 1 1 calc R
C37 C 0.6412(4) 0.2987(4) 0.6533(3) 0.0428(10) Uani 1 1 d .
H37A H 0.7242 0.3103 0.6941 0.051 Uiso 1 1 calc R
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'
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
N1 Ni1 N1 180.000(1) . 2_556
N1 Ni1 N2 101.64(10) . 2_556
N1 Ni1 N2 78.36(10) 2_556 2_556
N1 Ni1 N2 78.36(10) . .
N1 Ni1 N2 101.64(10) 2_556 .
N2 Ni1 N2 180.0 2_556 .
N1 Ni1 Br1 93.25(8) . .
N1 Ni1 Br1 86.75(8) 2_556 .
N2 Ni1 Br1 88.64(7) 2_556 .
N2 Ni1 Br1 91.36(7) . .
N1 Ni1 Br1 86.75(8) . 2_556
N1 Ni1 Br1 93.25(8) 2_556 2_556
N2 Ni1 Br1 91.36(7) 2_556 2_556
N2 Ni1 Br1 88.64(7) . 2_556
Br1 Ni1 Br1 180.0 . 2_556
C1 N1 C5 118.0(3) . .
C1 N1 Ni1 125.8(2) . .
C5 N1 Ni1 116.0(2) . .
C6 N2 C7 116.0(3) . .
C6 N2 Ni1 107.81(19) . .
C7 N2 Ni1 136.19(19) . .
N1 C1 C2 122.6(3) . .
N1 C1 H1A 118.7 . .
C2 C1 H1A 118.7 . .
C1 C2 C3 118.9(3) . .
C1 C2 H2A 120.6 . .
C3 C2 H2A 120.6 . .
C4 C3 C2 117.9(3) . .
C4 C3 H3A 121.0 . .
C2 C3 H3A 121.0 . .
C5 C4 C3 119.7(3) . .
C5 C4 H4A 120.1 . .
C3 C4 H4A 120.1 . .
N1 C5 C4 122.8(3) . .
N1 C5 C6 116.1(3) . .
C4 C5 C6 121.0(3) . .
N2 C6 C5 121.2(3) . .
N2 C6 H6A 119.4 . .
C5 C6 H6A 119.4 . .
C12 C7 C8 120.8(3) . .
C12 C7 N2 120.8(3) . .
C8 C7 N2 118.4(3) . .
C9 C8 C7 117.9(3) . .
C9 C8 C13 121.6(3) . .
C7 C8 C13 120.4(3) . .
C10 C9 C8 122.5(3) . .
C10 C9 H9A 118.7 . .
C8 C9 H9A 118.7 . .
C11 C10 C9 117.8(3) . .
C11 C10 C14 121.0(3) . .
C9 C10 C14 121.2(3) . .
C10 C11 C12 122.3(3) . .
C10 C11 H11A 118.8 . .
C12 C11 H11A 118.8 . .
C11 C12 C7 118.5(3) . .
C11 C12 C15 120.8(3) . .
C7 C12 C15 120.5(3) . .
C22 C13 C8 112.7(3) . .
C22 C13 C21 113.9(2) . .
C8 C13 C21 112.2(3) . .
C22 C13 H13A 105.8 . .
C8 C13 H13A 105.8 . .
C21 C13 H13A 105.8 . .
C10 C14 H14A 109.5 . .
C10 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C10 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C34 C15 C28 113.0(3) . .
C34 C15 C12 113.0(3) . .
C28 C15 C12 111.1(3) . .
C34 C15 H15A 106.4 . .
C28 C15 H15A 106.4 . .
C12 C15 H15A 106.4 . .
C21 C16 C17 119.9(3) . .
C21 C16 H16A 120.0 . .
C17 C16 H16A 120.0 . .
C18 C17 C16 120.2(3) . .
C18 C17 H17A 119.9 . .
C16 C17 H17A 119.9 . .
C17 C18 C19 120.3(3) . .
C17 C18 H18A 119.8 . .
C19 C18 H18A 119.8 . .
C18 C19 C20 119.7(4) . .
C18 C19 H19A 120.1 . .
C20 C19 H19A 120.1 . .
C21 C20 C19 120.6(3) . .
C21 C20 H20A 119.7 . .
C19 C20 H20A 119.7 . .
C20 C21 C16 119.2(3) . .
C20 C21 C13 119.0(3) . .
C16 C21 C13 121.8(3) . .
C23 C22 C23A 117.9(3) . .
C23 C22 C13 119.6(3) . .
C23A C22 C13 122.4(3) . .
C22 C23 C24 121.1(4) . .
C22 C23 H23A 119.5 . .
C24 C23 H23A 119.5 . .
C24A C23A C22 121.3(4) . .
C24A C23A H23B 119.4 . .
C22 C23A H23B 119.4 . .
C25 C24 C23 119.8(4) . .
C25 C24 H24A 120.1 . .
C23 C24 H24A 120.1 . .
C23A C24A C25 120.0(4) . .
C23A C24A H24B 120.0 . .
C25 C24A H24B 120.0 . .
C24 C25 C24A 119.9(4) . .
C24 C25 H25A 120.0 . .
C24A C25 H25A 120.0 . .
C29 C28 C33 117.8(3) . .
C29 C28 C15 124.3(3) . .
C33 C28 C15 117.9(3) . .
C28 C29 C30 120.9(4) . .
C28 C29 H29A 119.6 . .
C30 C29 H29A 119.6 . .
C31 C30 C29 120.6(4) . .
C31 C30 H30A 119.7 . .
C29 C30 H30A 119.7 . .
C30 C31 C32 119.3(4) . .
C30 C31 H31A 120.4 . .
C32 C31 H31A 120.4 . .
C31 C32 C33 121.5(4) . .
C31 C32 H32A 119.3 . .
C33 C32 H32A 119.3 . .
C32 C33 C28 119.9(4) . .
C32 C33 H33A 120.1 . .
C28 C33 H33A 120.1 . .
C35 C34 C35A 117.1(3) . .
C35 C34 C15 122.4(3) . .
C35A C34 C15 120.5(3) . .
C36 C35 C34 121.4(3) . .
C36 C35 H35A 119.3 . .
C34 C35 H35A 119.3 . .
C36A C35A C34 121.4(4) . .
C36A C35A H35B 119.3 . .
C34 C35A H35B 119.3 . .
C35 C36 C37 119.9(4) . .
C35 C36 H36A 120.0 . .
C37 C36 H36A 120.0 . .
C37 C36A C35A 121.0(4) . .
C37 C36A H36B 119.5 . .
C35A C36A H36B 119.5 . .
C36A C37 C36 119.1(4) . .
C36A C37 H37A 120.4 . .
C36 C37 H37A 120.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 Ni1 2.5508(11) .
Ni1 N1 2.037(3) .
Ni1 N1 2.037(3) 2_556
Ni1 N2 2.275(3) 2_556
Ni1 N2 2.275(3) .
Ni1 Br1 2.5508(11) 2_556
N1 C1 1.340(4) .
N1 C5 1.349(4) .
N2 C6 1.289(4) .
N2 C7 1.449(4) .
C1 C2 1.396(5) .
C1 H1A 0.9300 .
C2 C3 1.398(5) .
C2 H2A 0.9300 .
C3 C4 1.389(5) .
C3 H3A 0.9300 .
C4 C5 1.373(5) .
C4 H4A 0.9300 .
C5 C6 1.465(4) .
C6 H6A 0.9300 .
C7 C12 1.400(4) .
C7 C8 1.411(4) .
C8 C9 1.396(4) .
C8 C13 1.524(4) .
C9 C10 1.393(4) .
C9 H9A 0.9300 .
C10 C11 1.385(4) .
C10 C14 1.508(4) .
C11 C12 1.396(4) .
C11 H11A 0.9300 .
C12 C15 1.536(4) .
C13 C22 1.524(4) .
C13 C21 1.534(4) .
C13 H13A 0.9800 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 C34 1.514(5) .
C15 C28 1.519(5) .
C15 H15A 0.9800 .
C16 C21 1.389(5) .
C16 C17 1.401(5) .
C16 H16A 0.9300 .
C17 C18 1.368(6) .
C17 H17A 0.9300 .
C18 C19 1.378(6) .
C18 H18A 0.9300 .
C19 C20 1.397(5) .
C19 H19A 0.9300 .
C20 C21 1.382(5) .
C20 H20A 0.9300 .
C22 C23 1.384(5) .
C22 C23A 1.395(5) .
C23 C24 1.398(6) .
C23 H23A 0.9300 .
C23A C24A 1.376(5) .
C23A H23B 0.9300 .
C24 C25 1.371(7) .
C24 H24A 0.9300 .
C24A C25 1.389(7) .
C24A H24B 0.9300 .
C25 H25A 0.9300 .
C28 C29 1.389(5) .
C28 C33 1.402(5) .
C29 C30 1.402(5) .
C29 H29A 0.9300 .
C30 C31 1.356(7) .
C30 H30A 0.9300 .
C31 C32 1.372(8) .
C31 H31A 0.9300 .
C32 C33 1.392(6) .
C32 H32A 0.9300 .
C33 H33A 0.9300 .
C34 C35 1.396(5) .
C34 C35A 1.398(5) .
C35 C36 1.381(5) .
C35 H35A 0.9300 .
C35A C36A 1.374(6) .
C35A H35B 0.9300 .
C36 C37 1.398(6) .
C36 H36A 0.9300 .
C36A C37 1.366(6) .
C36A H36B 0.9300 .
C37 H37A 0.9300 .
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
N1 Ni1 N1 C1 -162(83) 2_556
N2 Ni1 N1 C1 -1.5(3) 2_556
N2 Ni1 N1 C1 178.5(3) .
Br1 Ni1 N1 C1 87.8(3) .
Br1 Ni1 N1 C1 -92.2(3) 2_556
N1 Ni1 N1 C5 13(83) 2_556
N2 Ni1 N1 C5 174.2(2) 2_556
N2 Ni1 N1 C5 -5.8(2) .
Br1 Ni1 N1 C5 -96.5(2) .
Br1 Ni1 N1 C5 83.5(2) 2_556
N1 Ni1 N2 C6 5.4(2) .
N1 Ni1 N2 C6 -174.6(2) 2_556
N2 Ni1 N2 C6 175(100) 2_556
Br1 Ni1 N2 C6 98.4(2) .
Br1 Ni1 N2 C6 -81.6(2) 2_556
N1 Ni1 N2 C7 -172.8(3) .
N1 Ni1 N2 C7 7.2(3) 2_556
N2 Ni1 N2 C7 -3(100) 2_556
Br1 Ni1 N2 C7 -79.8(3) .
Br1 Ni1 N2 C7 100.2(3) 2_556
C5 N1 C1 C2 0.5(5) .
Ni1 N1 C1 C2 176.1(3) .
N1 C1 C2 C3 -1.5(5) .
C1 C2 C3 C4 1.9(5) .
C2 C3 C4 C5 -1.3(5) .
C1 N1 C5 C4 0.2(5) .
Ni1 N1 C5 C4 -175.9(3) .
C1 N1 C5 C6 -178.6(3) .
Ni1 N1 C5 C6 5.3(4) .
C3 C4 C5 N1 0.3(5) .
C3 C4 C5 C6 179.0(3) .
C7 N2 C6 C5 174.1(3) .
Ni1 N2 C6 C5 -4.5(3) .
N1 C5 C6 N2 0.0(4) .
C4 C5 C6 N2 -178.8(3) .
C6 N2 C7 C12 96.2(3) .
Ni1 N2 C7 C12 -85.7(4) .
C6 N2 C7 C8 -84.0(4) .
Ni1 N2 C7 C8 94.1(3) .
C12 C7 C8 C9 3.2(4) .
N2 C7 C8 C9 -176.6(3) .
C12 C7 C8 C13 -175.6(3) .
N2 C7 C8 C13 4.6(4) .
C7 C8 C9 C10 -0.3(5) .
C13 C8 C9 C10 178.5(3) .
C8 C9 C10 C11 -2.3(5) .
C8 C9 C10 C14 179.4(3) .
C9 C10 C11 C12 2.0(5) .
C14 C10 C11 C12 -179.7(3) .
C10 C11 C12 C7 0.8(5) .
C10 C11 C12 C15 -175.5(3) .
C8 C7 C12 C11 -3.5(4) .
N2 C7 C12 C11 176.3(3) .
C8 C7 C12 C15 172.9(3) .
N2 C7 C12 C15 -7.4(4) .
C9 C8 C13 C22 -103.8(3) .
C7 C8 C13 C22 74.9(4) .
C9 C8 C13 C21 26.3(4) .
C7 C8 C13 C21 -155.0(3) .
C11 C12 C15 C34 -32.1(4) .
C7 C12 C15 C34 151.6(3) .
C11 C12 C15 C28 96.2(3) .
C7 C12 C15 C28 -80.0(3) .
C21 C16 C17 C18 -2.2(6) .
C16 C17 C18 C19 2.7(6) .
C17 C18 C19 C20 -1.3(6) .
C18 C19 C20 C21 -0.7(6) .
C19 C20 C21 C16 1.3(5) .
C19 C20 C21 C13 -178.5(3) .
C17 C16 C21 C20 0.2(5) .
C17 C16 C21 C13 179.9(3) .
C22 C13 C21 C20 -172.1(3) .
C8 C13 C21 C20 58.4(4) .
C22 C13 C21 C16 8.1(4) .
C8 C13 C21 C16 -121.3(3) .
C8 C13 C22 C23 -144.1(3) .
C21 C13 C22 C23 86.7(4) .
C8 C13 C22 C23A 36.5(4) .
C21 C13 C22 C23A -92.8(4) .
C23A C22 C23 C24 -2.2(5) .
C13 C22 C23 C24 178.4(3) .
C23 C22 C23A C24A 2.5(5) .
C13 C22 C23A C24A -178.1(3) .
C22 C23 C24 C25 0.2(6) .
C22 C23A C24A C25 -0.7(6) .
C23 C24 C25 C24A 1.6(7) .
C23A C24A C25 C24 -1.3(7) .
C34 C15 C28 C29 113.6(4) .
C12 C15 C28 C29 -14.7(4) .
C34 C15 C28 C33 -67.7(4) .
C12 C15 C28 C33 164.0(3) .
C33 C28 C29 C30 -1.5(5) .
C15 C28 C29 C30 177.2(3) .
C28 C29 C30 C31 2.4(6) .
C29 C30 C31 C32 -2.2(7) .
C30 C31 C32 C33 1.3(7) .
C31 C32 C33 C28 -0.4(6) .
C29 C28 C33 C32 0.5(5) .
C15 C28 C33 C32 -178.2(3) .
C28 C15 C34 C35 -37.3(4) .
C12 C15 C34 C35 90.0(4) .
C28 C15 C34 C35A 142.9(3) .
C12 C15 C34 C35A -89.8(4) .
C35A C34 C35 C36 -0.1(5) .
C15 C34 C35 C36 -180.0(3) .
C35 C34 C35A C36A -0.6(6) .
C15 C34 C35A C36A 179.3(4) .
C34 C35 C36 C37 0.8(5) .
C34 C35A C36A C37 0.6(7) .
C35A C36A C37 C36 0.1(7) .
C35 C36 C37 C36A -0.8(6) .
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
1 -0.230 0.594 0.026 488.1 -1.6
