#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:13:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180066 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/12/7051268.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_7051268
loop_
_publ_author_name
'Greener, Bryan'
'Foxon, Simon P.'
'Walton, Paul H.'
_publ_section_title
;
 Syntheses and structures of a range of metal complexes with the ligand
 cis,cis-1,3,5-(E,E)-tris(phenylpropenylideneamino)cyclohexane
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              269
_journal_paper_doi               10.1039/b000441n
_journal_volume                  24
_journal_year                    2000
_chemical_formula_moiety         'C33 H33 Cl N3 Ni 1+, C24 H20 B 1-'
_chemical_formula_sum            'C57 H53 B Cl N3 Ni'
_chemical_formula_weight         884.99
_chemical_melting_point          495.2(3)
_chemical_name_common            '[Ni(Ph-protach)(Cl)]BPh4, (2)'
_chemical_name_systematic
; 
cis,cis-1,3,5-(E,E)-tri(phenyl-propenylideneamino)cyclohexane
nickel(II) chloride tetraphenylborate, (2) 
{tri(phenyl-propenylideneamino)cyclohexane = (Ph-protach)}  
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.335(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.579(3)
_cell_length_b                   16.549(3)
_cell_length_c                   19.916(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_volume                     4845.1(14)
_computing_cell_refinement       'MSC/AFC (Diffractometer Control)'
_computing_data_collection       'MSC/AFC (Diffractometer Control)'
_computing_data_reduction
'(teXsan, Molecular Structure Corporation, 1992)'
_computing_molecular_graphics    teXsan
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SAPI91 (Rigaku Corporation, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.804
_diffrn_measured_fraction_theta_max 0.804
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC6S'
_diffrn_measurement_method       ω--2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7496
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.69
_diffrn_source_current           30
_diffrn_source_voltage           50
_diffrn_standards_decay_%        0.344
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.496
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         6868
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1229
_refine_ls_R_factor_gt           0.0504
_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)+(0.0969P)²+3.7150P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1934
_reflns_number_gt                4119
_reflns_number_total             6868
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b000441n.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '495-495.5 K' was changed to
'495.2(3)' - the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        4845.1(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7051268
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.32612(5) 0.45147(4) 0.70689(4) 0.0557(2) Uani 1 1 d . . .
Cl1 Cl 0.28603(11) 0.56165(9) 0.64261(8) 0.0752(5) Uani 1 1 d . . .
N1 N 0.3109(3) 0.4389(3) 0.8016(2) 0.0573(11) Uani 1 1 d . . .
N2 N 0.4531(3) 0.4093(3) 0.7350(2) 0.0640(12) Uani 1 1 d . . .
N3 N 0.2756(3) 0.3423(2) 0.6751(2) 0.0569(11) Uani 1 1 d . . .
C1 C 0.3459(4) 0.3617(3) 0.8382(3) 0.0632(15) Uani 1 1 d . . .
H1 H 0.3373 0.3617 0.8847 0.076 Uiso 1 1 calc R . .
C2 C 0.4478(4) 0.3569(3) 0.8497(3) 0.0705(16) Uani 1 1 d . . .
H2A H 0.4758 0.4078 0.8695 0.085 Uiso 1 1 calc R . .
H2B H 0.4744 0.3150 0.8844 0.085 Uiso 1 1 calc R . .
C3 C 0.4707(4) 0.3392(3) 0.7826(3) 0.0669(15) Uani 1 1 d . . .
H3 H 0.5356 0.3258 0.7964 0.080 Uiso 1 1 calc R . .
C4 C 0.4161(4) 0.2676(3) 0.7424(3) 0.0709(16) Uani 1 1 d . . .
H4A H 0.4278 0.2614 0.6978 0.085 Uiso 1 1 calc R . .
H4B H 0.4372 0.2189 0.7701 0.085 Uiso 1 1 calc R . .
C5 C 0.3140(4) 0.2751(3) 0.7266(3) 0.0651(15) Uani 1 1 d . . .
H5 H 0.2850 0.2244 0.7056 0.078 Uiso 1 1 calc R . .
C6 C 0.2927(4) 0.2906(3) 0.7945(3) 0.0703(16) Uani 1 1 d . . .
H6A H 0.3065 0.2422 0.8236 0.084 Uiso 1 1 calc R . .
H6B H 0.2281 0.3012 0.7824 0.084 Uiso 1 1 calc R . .
C7 C 0.2751(4) 0.4902(4) 0.8338(3) 0.0595(14) Uani 1 1 d . . .
H7 H 0.2656 0.4729 0.8752 0.071 Uiso 1 1 calc R . .
C8 C 0.2492(3) 0.5699(3) 0.8114(3) 0.0572(14) Uani 1 1 d . . .
H8 H 0.2458 0.5858 0.7658 0.069 Uiso 1 1 calc R . .
C9 C 0.2295(3) 0.6233(3) 0.8547(3) 0.0608(14) Uani 1 1 d . . .
H9 H 0.2247 0.6031 0.8969 0.073 Uiso 1 1 calc R . .
C10 C 0.2149(4) 0.7100(4) 0.8425(3) 0.0635(15) Uani 1 1 d . . .
C11 C 0.2080(5) 0.7573(4) 0.8978(3) 0.0825(19) Uani 1 1 d . . .
H11 H 0.2106 0.7332 0.9407 0.099 Uiso 1 1 calc R . .
C12 C 0.1975(6) 0.8392(6) 0.8899(5) 0.126(3) Uani 1 1 d . . .
H12 H 0.1942 0.8702 0.9279 0.152 Uiso 1 1 calc R . .
C13 C 0.1917(6) 0.8768(5) 0.8269(6) 0.118(3) Uani 1 1 d . . .
H13 H 0.1849 0.9325 0.8220 0.142 Uiso 1 1 calc R . .
C14 C 0.1962(6) 0.8290(5) 0.7707(4) 0.106(2) Uani 1 1 d . . .
H14 H 0.1904 0.8527 0.7271 0.127 Uiso 1 1 calc R . .
C15 C 0.2092(5) 0.7481(4) 0.7791(3) 0.0839(19) Uani 1 1 d . . .
H15 H 0.2144 0.7174 0.7415 0.101 Uiso 1 1 calc R . .
C16 C 0.5154(4) 0.4327(4) 0.7084(4) 0.0791(18) Uani 1 1 d . . .
H16 H 0.5709 0.4059 0.7242 0.095 Uiso 1 1 calc R . .
C17 C 0.5061(4) 0.4947(4) 0.6581(4) 0.0816(18) Uani 1 1 d . . .
H17 H 0.4528 0.5249 0.6442 0.098 Uiso 1 1 calc R . .
C18 C 0.5698(5) 0.5122(5) 0.6295(4) 0.087(2) Uani 1 1 d . . .
H18 H 0.6225 0.4811 0.6437 0.105 Uiso 1 1 calc R . .
C19 C 0.5637(5) 0.5769(4) 0.5772(4) 0.0819(19) Uani 1 1 d . . .
C20 C 0.6397(6) 0.5928(6) 0.5568(5) 0.117(3) Uani 1 1 d . . .
H20 H 0.6924 0.5625 0.5761 0.140 Uiso 1 1 calc R . .
C21 C 0.6372(8) 0.6530(6) 0.5085(6) 0.137(4) Uani 1 1 d . . .
H21 H 0.6885 0.6634 0.4958 0.165 Uiso 1 1 calc R . .
C22 C 0.5610(9) 0.6968(6) 0.4793(6) 0.136(3) Uani 1 1 d . . .
H22 H 0.5587 0.7361 0.4454 0.163 Uiso 1 1 calc R . .
C23 C 0.4879(7) 0.6830(5) 0.5001(5) 0.117(3) Uani 1 1 d . . .
H23 H 0.4367 0.7155 0.4821 0.140 Uiso 1 1 calc R . .
C24 C 0.4873(6) 0.6228(5) 0.5465(4) 0.099(2) Uani 1 1 d . . .
H24 H 0.4347 0.6127 0.5575 0.119 Uiso 1 1 calc R . .
C25 C 0.2151(4) 0.3238(3) 0.6162(3) 0.0636(15) Uani 1 1 d . . .
H25 H 0.1989 0.2697 0.6080 0.076 Uiso 1 1 calc R . .
C26 C 0.1707(4) 0.3804(4) 0.5621(3) 0.0665(15) Uani 1 1 d . . .
H26 H 0.1836 0.4351 0.5703 0.080 Uiso 1 1 calc R . .
C27 C 0.1108(4) 0.3570(4) 0.4996(3) 0.0697(16) Uani 1 1 d . . .
H27 H 0.1002 0.3019 0.4925 0.084 Uiso 1 1 calc R . .
C28 C 0.0608(4) 0.4109(4) 0.4419(3) 0.0703(16) Uani 1 1 d . . .
C29 C 0.0075(4) 0.3744(5) 0.3783(3) 0.085(2) Uani 1 1 d . . .
H29 H 0.0035 0.3184 0.3743 0.102 Uiso 1 1 calc R . .
C30 C -0.0395(5) 0.4238(7) 0.3213(4) 0.105(3) Uani 1 1 d . . .
H30 H -0.0721 0.4002 0.2780 0.127 Uiso 1 1 calc R . .
C31 C -0.0390(5) 0.5037(8) 0.3274(5) 0.114(3) Uani 1 1 d . . .
H31 H -0.0740 0.5344 0.2890 0.137 Uiso 1 1 calc R . .
C32 C 0.0132(5) 0.5434(5) 0.3905(5) 0.109(3) Uani 1 1 d . . .
H32 H 0.0145 0.5994 0.3945 0.131 Uiso 1 1 calc R . .
C33 C 0.0628(5) 0.4935(5) 0.4464(4) 0.0864(19) Uani 1 1 d . . .
H33 H 0.0989 0.5175 0.4885 0.104 Uiso 1 1 calc R . .
C34 C 0.2149(4) -0.0660(3) 0.5730(3) 0.0545(13) Uani 1 1 d . . .
C35 C 0.2847(4) -0.1215(4) 0.5841(3) 0.0715(17) Uani 1 1 d . . .
H35 H 0.3426 -0.1030 0.5885 0.086 Uiso 1 1 calc R . .
C36 C 0.2709(5) -0.2052(4) 0.5890(3) 0.0822(19) Uani 1 1 d . . .
H36 H 0.3196 -0.2406 0.5965 0.099 Uiso 1 1 calc R . .
C37 C 0.1872(5) -0.2348(4) 0.5827(3) 0.0796(18) Uani 1 1 d . . .
H37 H 0.1783 -0.2900 0.5860 0.095 Uiso 1 1 calc R . .
C38 C 0.1165(5) -0.1823(4) 0.5715(3) 0.0763(17) Uani 1 1 d . . .
H38 H 0.0588 -0.2018 0.5664 0.092 Uiso 1 1 calc R . .
C39 C 0.1303(4) -0.0983(3) 0.5676(3) 0.0688(16) Uani 1 1 d . . .
H39 H 0.0814 -0.0635 0.5613 0.083 Uiso 1 1 calc R . .
C40 C 0.3346(4) 0.0571(4) 0.5901(3) 0.0654(15) Uani 1 1 d . . .
C41 C 0.3796(4) 0.0514(6) 0.5402(4) 0.114(3) Uani 1 1 d . . .
H41 H 0.3486 0.0302 0.4954 0.136 Uiso 1 1 calc R . .
C42 C 0.4703(6) 0.0767(7) 0.5556(6) 0.153(5) Uani 1 1 d . . .
H42 H 0.4967 0.0757 0.5200 0.184 Uiso 1 1 calc R . .
C43 C 0.5196(5) 0.1024(5) 0.6214(7) 0.128(4) Uani 1 1 d . . .
H43 H 0.5793 0.1198 0.6313 0.153 Uiso 1 1 calc R . .
C44 C 0.4798(5) 0.1024(4) 0.6737(6) 0.114(3) Uani 1 1 d . . .
H44 H 0.5142 0.1157 0.7202 0.137 Uiso 1 1 calc R . .
C45 C 0.3892(4) 0.0828(4) 0.6573(4) 0.0810(19) Uani 1 1 d . . .
H45 H 0.3632 0.0868 0.6930 0.097 Uiso 1 1 calc R . .
C46 C 0.1746(4) 0.0764(3) 0.6187(3) 0.0541(13) Uani 1 1 d . . .
C47 C 0.1985(5) 0.0593(4) 0.6915(3) 0.0817(19) Uani 1 1 d . . .
H47 H 0.2444 0.0217 0.7110 0.098 Uiso 1 1 calc R . .
C48 C 0.1575(7) 0.0952(5) 0.7357(4) 0.097(2) Uani 1 1 d . . .
H48 H 0.1764 0.0821 0.7839 0.117 Uiso 1 1 calc R . .
C49 C 0.0897(6) 0.1493(5) 0.7087(5) 0.104(3) Uani 1 1 d . . .
H49 H 0.0630 0.1748 0.7384 0.124 Uiso 1 1 calc R . .
C50 C 0.0605(5) 0.1664(4) 0.6372(4) 0.084(2) Uani 1 1 d . . .
H50 H 0.0127 0.2023 0.6180 0.101 Uiso 1 1 calc R . .
C51 C 0.1029(4) 0.1296(4) 0.5937(3) 0.0660(15) Uani 1 1 d . . .
H51 H 0.0819 0.1415 0.5453 0.079 Uiso 1 1 calc R . .
C52 C 0.1742(3) 0.0649(3) 0.4845(3) 0.0499(12) Uani 1 1 d . . .
C53 C 0.1925(4) 0.1430(3) 0.4645(3) 0.0602(14) Uani 1 1 d . . .
H53 H 0.2375 0.1734 0.4970 0.072 Uiso 1 1 calc R . .
C54 C 0.1467(4) 0.1766(4) 0.3987(3) 0.0678(16) Uani 1 1 d . . .
H54 H 0.1599 0.2288 0.3880 0.081 Uiso 1 1 calc R . .
C55 C 0.0807(4) 0.1312(4) 0.3489(3) 0.0761(18) Uani 1 1 d . . .
H55 H 0.0499 0.1525 0.3042 0.091 Uiso 1 1 calc R . .
C56 C 0.0615(4) 0.0554(4) 0.3659(3) 0.0662(15) Uani 1 1 d . . .
H56 H 0.0168 0.0252 0.3329 0.079 Uiso 1 1 calc R . .
C57 C 0.1079(3) 0.0229(3) 0.4319(3) 0.0563(14) Uani 1 1 d . . .
H57 H 0.0941 -0.0296 0.4415 0.068 Uiso 1 1 calc R . .
B1 B 0.2257(4) 0.0329(4) 0.5668(3) 0.0526(15) Uani 1 1 d . . .
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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-5 -1 5
1 -1 -7
0 -6 -1
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
N3 Ni1 N1 92.73(17) . . ?
N3 Ni1 N2 91.29(19) . . ?
N1 Ni1 N2 96.64(19) . . ?
N3 Ni1 Cl1 124.25(14) . . ?
N1 Ni1 Cl1 122.66(14) . . ?
N2 Ni1 Cl1 121.20(15) . . ?
C7 N1 C1 118.1(5) . . ?
C7 N1 Ni1 127.4(4) . . ?
C1 N1 Ni1 114.6(3) . . ?
C16 N2 C3 119.4(5) . . ?
C16 N2 Ni1 125.6(4) . . ?
C3 N2 Ni1 114.5(4) . . ?
C25 N3 C5 117.3(5) . . ?
C25 N3 Ni1 127.1(4) . . ?
C5 N3 Ni1 115.5(3) . . ?
N1 C1 C2 108.2(4) . . ?
N1 C1 C6 109.9(4) . . ?
C2 C1 C6 112.6(5) . . ?
C3 C2 C1 114.4(5) . . ?
N2 C3 C2 111.6(5) . . ?
N2 C3 C4 108.9(5) . . ?
C2 C3 C4 111.0(5) . . ?
C5 C4 C3 114.1(5) . . ?
N3 C5 C6 109.3(5) . . ?
N3 C5 C4 110.9(4) . . ?
C6 C5 C4 110.6(5) . . ?
C5 C6 C1 113.5(5) . . ?
N1 C7 C8 125.6(5) . . ?
C9 C8 C7 121.1(5) . . ?
C8 C9 C10 126.6(5) . . ?
C11 C10 C15 117.9(6) . . ?
C11 C10 C9 118.1(6) . . ?
C15 C10 C9 123.9(5) . . ?
C12 C11 C10 120.4(7) . . ?
C11 C12 C13 121.5(7) . . ?
C12 C13 C14 118.1(8) . . ?
C15 C14 C13 120.4(7) . . ?
C14 C15 C10 121.6(7) . . ?
N2 C16 C17 126.1(6) . . ?
C18 C17 C16 123.3(7) . . ?
C17 C18 C19 125.3(7) . . ?
C24 C19 C20 117.4(7) . . ?
C24 C19 C18 124.1(6) . . ?
C20 C19 C18 118.6(7) . . ?
C21 C20 C19 120.5(9) . . ?
C22 C21 C20 120.5(9) . . ?
C21 C22 C23 119.2(9) . . ?
C22 C23 C24 121.8(9) . . ?
C23 C24 C19 120.5(8) . . ?
N3 C25 C26 124.5(5) . . ?
C27 C26 C25 121.9(6) . . ?
C26 C27 C28 125.5(6) . . ?
C33 C28 C29 119.0(7) . . ?
C33 C28 C27 124.3(6) . . ?
C29 C28 C27 116.7(6) . . ?
C30 C29 C28 118.5(8) . . ?
C31 C30 C29 121.6(8) . . ?
C30 C31 C32 121.9(8) . . ?
C33 C32 C31 116.0(8) . . ?
C28 C33 C32 122.9(8) . . ?
C35 C34 C39 115.5(5) . . ?
C35 C34 B1 125.1(5) . . ?
C39 C34 B1 119.4(5) . . ?
C34 C35 C36 122.3(6) . . ?
C37 C36 C35 120.7(6) . . ?
C36 C37 C38 119.0(6) . . ?
C37 C38 C39 120.5(6) . . ?
C34 C39 C38 122.1(6) . . ?
C45 C40 C41 114.5(6) . . ?
C45 C40 B1 125.9(5) . . ?
C41 C40 B1 119.6(6) . . ?
C40 C41 C42 121.9(8) . . ?
C43 C42 C41 120.9(10) . . ?
C42 C43 C44 118.7(8) . . ?
C43 C44 C45 120.2(8) . . ?
C44 C45 C40 123.5(7) . . ?
C51 C46 C47 114.1(5) . . ?
C51 C46 B1 123.2(5) . . ?
C47 C46 B1 122.6(5) . . ?
C48 C47 C46 123.6(7) . . ?
C49 C48 C47 119.7(7) . . ?
C48 C49 C50 119.7(7) . . ?
C49 C50 C51 119.5(7) . . ?
C46 C51 C50 123.3(6) . . ?
C57 C52 C53 114.5(5) . . ?
C57 C52 B1 125.6(5) . . ?
C53 C52 B1 119.8(5) . . ?
C54 C53 C52 123.2(5) . . ?
C53 C54 C55 119.1(6) . . ?
C56 C55 C54 119.6(5) . . ?
C55 C56 C57 120.5(6) . . ?
C56 C57 C52 123.2(5) . . ?
C34 B1 C40 109.8(4) . . ?
C34 B1 C52 111.3(4) . . ?
C40 B1 C52 108.4(4) . . ?
C34 B1 C46 107.5(4) . . ?
C40 B1 C46 112.2(4) . . ?
C52 B1 C46 107.6(4) . . ?
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
Ni1 N3 1.989(4) . ?
Ni1 N1 1.989(4) . ?
Ni1 N2 1.995(5) . ?
Ni1 Cl1 2.1964(16) . ?
N1 C7 1.296(7) . ?
N1 C1 1.483(6) . ?
N2 C16 1.309(7) . ?
N2 C3 1.465(7) . ?
N3 C25 1.276(6) . ?
N3 C5 1.496(7) . ?
C1 C2 1.529(8) . ?
C1 C6 1.533(7) . ?
C2 C3 1.521(8) . ?
C3 C4 1.524(8) . ?
C4 C5 1.521(8) . ?
C5 C6 1.517(8) . ?
C7 C8 1.409(7) . ?
C8 C9 1.339(7) . ?
C9 C10 1.460(8) . ?
C10 C11 1.385(8) . ?
C10 C15 1.387(8) . ?
C11 C12 1.369(11) . ?
C12 C13 1.377(11) . ?
C13 C14 1.391(11) . ?
C14 C15 1.357(9) . ?
C16 C17 1.407(9) . ?
C17 C18 1.329(8) . ?
C18 C19 1.476(9) . ?
C19 C24 1.373(10) . ?
C19 C20 1.398(9) . ?
C20 C21 1.377(11) . ?
C21 C22 1.347(13) . ?
C22 C23 1.353(12) . ?
C23 C24 1.361(10) . ?
C25 C26 1.421(8) . ?
C26 C27 1.342(8) . ?
C27 C28 1.460(8) . ?
C28 C33 1.369(9) . ?
C28 C29 1.401(8) . ?
C29 C30 1.394(10) . ?
C30 C31 1.328(12) . ?
C31 C32 1.412(12) . ?
C32 C33 1.395(10) . ?
C34 C35 1.384(7) . ?
C34 C39 1.393(7) . ?
C34 B1 1.654(8) . ?
C35 C36 1.410(8) . ?
C36 C37 1.360(9) . ?
C37 C38 1.362(8) . ?
C38 C39 1.411(8) . ?
C40 C45 1.394(8) . ?
C40 C41 1.396(9) . ?
C40 B1 1.654(8) . ?
C41 C42 1.408(11) . ?
C42 C43 1.350(14) . ?
C43 C44 1.378(13) . ?
C44 C45 1.378(10) . ?
C46 C51 1.379(7) . ?
C46 C47 1.400(8) . ?
C46 B1 1.663(8) . ?
C47 C48 1.383(10) . ?
C48 C49 1.353(11) . ?
C49 C50 1.374(10) . ?
C50 C51 1.392(8) . ?
C52 C57 1.390(7) . ?
C52 C53 1.409(7) . ?
C52 B1 1.655(8) . ?
C53 C54 1.383(7) . ?
C54 C55 1.390(8) . ?
C55 C56 1.357(8) . ?
C56 C57 1.382(7) . ?
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
N3 Ni1 N1 C7 -132.2(5) . . . . ?
N2 Ni1 N1 C7 136.2(5) . . . . ?
Cl1 Ni1 N1 C7 2.2(5) . . . . ?
N3 Ni1 N1 C1 48.3(4) . . . . ?
N2 Ni1 N1 C1 -43.4(4) . . . . ?
Cl1 Ni1 N1 C1 -177.3(3) . . . . ?
N3 Ni1 N2 C16 119.1(5) . . . . ?
N1 Ni1 N2 C16 -148.0(5) . . . . ?
Cl1 Ni1 N2 C16 -13.1(6) . . . . ?
N3 Ni1 N2 C3 -52.5(4) . . . . ?
N1 Ni1 N2 C3 40.4(4) . . . . ?
Cl1 Ni1 N2 C3 175.2(3) . . . . ?
N1 Ni1 N3 C25 132.3(5) . . . . ?
N2 Ni1 N3 C25 -131.0(5) . . . . ?
Cl1 Ni1 N3 C25 -1.0(5) . . . . ?
N1 Ni1 N3 C5 -48.1(4) . . . . ?
N2 Ni1 N3 C5 48.6(4) . . . . ?
Cl1 Ni1 N3 C5 178.6(3) . . . . ?
C7 N1 C1 C2 -119.2(5) . . . . ?
Ni1 N1 C1 C2 60.4(5) . . . . ?
C7 N1 C1 C6 117.4(5) . . . . ?
Ni1 N1 C1 C6 -63.0(5) . . . . ?
N1 C1 C2 C3 -73.9(6) . . . . ?
C6 C1 C2 C3 47.8(6) . . . . ?
C16 N2 C3 C2 131.8(6) . . . . ?
Ni1 N2 C3 C2 -56.0(5) . . . . ?
C16 N2 C3 C4 -105.4(6) . . . . ?
Ni1 N2 C3 C4 66.8(5) . . . . ?
C1 C2 C3 N2 72.6(6) . . . . ?
C1 C2 C3 C4 -49.0(6) . . . . ?
N2 C3 C4 C5 -70.3(6) . . . . ?
C2 C3 C4 C5 52.9(6) . . . . ?
C25 N3 C5 C6 -118.2(5) . . . . ?
Ni1 N3 C5 C6 62.1(5) . . . . ?
C25 N3 C5 C4 119.6(5) . . . . ?
Ni1 N3 C5 C4 -60.1(5) . . . . ?
C3 C4 C5 N3 66.7(6) . . . . ?
C3 C4 C5 C6 -54.6(6) . . . . ?
N3 C5 C6 C1 -70.1(6) . . . . ?
C4 C5 C6 C1 52.2(6) . . . . ?
N1 C1 C6 C5 71.4(6) . . . . ?
C2 C1 C6 C5 -49.4(6) . . . . ?
C1 N1 C7 C8 171.4(5) . . . . ?
Ni1 N1 C7 C8 -8.1(8) . . . . ?
N1 C7 C8 C9 -166.8(5) . . . . ?
C7 C8 C9 C10 170.5(5) . . . . ?
C8 C9 C10 C11 -170.9(6) . . . . ?
C8 C9 C10 C15 7.8(9) . . . . ?
C15 C10 C11 C12 -1.1(10) . . . . ?
C9 C10 C11 C12 177.7(7) . . . . ?
C10 C11 C12 C13 1.3(14) . . . . ?
C11 C12 C13 C14 0.4(15) . . . . ?
C12 C13 C14 C15 -2.2(14) . . . . ?
C13 C14 C15 C10 2.4(12) . . . . ?
C11 C10 C15 C14 -0.8(10) . . . . ?
C9 C10 C15 C14 -179.4(7) . . . . ?
C3 N2 C16 C17 175.0(6) . . . . ?
Ni1 N2 C16 C17 3.7(10) . . . . ?
N2 C16 C17 C18 -175.4(7) . . . . ?
C16 C17 C18 C19 -179.4(6) . . . . ?
C17 C18 C19 C24 -6.1(12) . . . . ?
C17 C18 C19 C20 174.3(7) . . . . ?
C24 C19 C20 C21 0.8(13) . . . . ?
C18 C19 C20 C21 -179.6(8) . . . . ?
C19 C20 C21 C22 -0.8(16) . . . . ?
C20 C21 C22 C23 2.4(17) . . . . ?
C21 C22 C23 C24 -3.9(16) . . . . ?
C22 C23 C24 C19 3.9(14) . . . . ?
C20 C19 C24 C23 -2.2(12) . . . . ?
C18 C19 C24 C23 178.2(7) . . . . ?
C5 N3 C25 C26 178.9(5) . . . . ?
Ni1 N3 C25 C26 -1.5(8) . . . . ?
N3 C25 C26 C27 176.7(5) . . . . ?
C25 C26 C27 C28 178.7(5) . . . . ?
C26 C27 C28 C33 -5.9(10) . . . . ?
C26 C27 C28 C29 174.4(6) . . . . ?
C33 C28 C29 C30 1.8(9) . . . . ?
C27 C28 C29 C30 -178.4(6) . . . . ?
C28 C29 C30 C31 -4.0(11) . . . . ?
C29 C30 C31 C32 3.7(13) . . . . ?
C30 C31 C32 C33 -1.1(12) . . . . ?
C29 C28 C33 C32 0.7(10) . . . . ?
C27 C28 C33 C32 -179.1(6) . . . . ?
C31 C32 C33 C28 -1.1(11) . . . . ?
C39 C34 C35 C36 0.6(8) . . . . ?
B1 C34 C35 C36 179.9(5) . . . . ?
C34 C35 C36 C37 0.1(10) . . . . ?
C35 C36 C37 C38 0.1(10) . . . . ?
C36 C37 C38 C39 -1.0(10) . . . . ?
C35 C34 C39 C38 -1.5(8) . . . . ?
B1 C34 C39 C38 179.1(5) . . . . ?
C37 C38 C39 C34 1.8(9) . . . . ?
C45 C40 C41 C42 -5.5(11) . . . . ?
B1 C40 C41 C42 175.3(7) . . . . ?
C40 C41 C42 C43 4.7(14) . . . . ?
C41 C42 C43 C44 0.9(14) . . . . ?
C42 C43 C44 C45 -5.2(13) . . . . ?
C43 C44 C45 C40 4.3(11) . . . . ?
C41 C40 C45 C44 1.1(10) . . . . ?
B1 C40 C45 C44 -179.8(6) . . . . ?
C51 C46 C47 C48 -3.1(9) . . . . ?
B1 C46 C47 C48 179.5(6) . . . . ?
C46 C47 C48 C49 0.8(11) . . . . ?
C47 C48 C49 C50 1.8(11) . . . . ?
C48 C49 C50 C51 -1.9(11) . . . . ?
C47 C46 C51 C50 3.0(8) . . . . ?
B1 C46 C51 C50 -179.6(5) . . . . ?
C49 C50 C51 C46 -0.6(9) . . . . ?
C57 C52 C53 C54 1.8(7) . . . . ?
B1 C52 C53 C54 -174.4(5) . . . . ?
C52 C53 C54 C55 -1.5(8) . . . . ?
C53 C54 C55 C56 0.9(9) . . . . ?
C54 C55 C56 C57 -0.9(9) . . . . ?
C55 C56 C57 C52 1.4(8) . . . . ?
C53 C52 C57 C56 -1.8(7) . . . . ?
B1 C52 C57 C56 174.2(5) . . . . ?
C35 C34 B1 C40 -10.1(7) . . . . ?
C39 C34 B1 C40 169.2(5) . . . . ?
C35 C34 B1 C52 109.9(6) . . . . ?
C39 C34 B1 C52 -70.8(6) . . . . ?
C35 C34 B1 C46 -132.5(5) . . . . ?
C39 C34 B1 C46 46.8(6) . . . . ?
C45 C40 B1 C34 -95.7(7) . . . . ?
C41 C40 B1 C34 83.4(7) . . . . ?
C45 C40 B1 C52 142.5(6) . . . . ?
C41 C40 B1 C52 -38.4(7) . . . . ?
C45 C40 B1 C46 23.8(8) . . . . ?
C41 C40 B1 C46 -157.1(6) . . . . ?
C57 C52 B1 C34 18.6(7) . . . . ?
C53 C52 B1 C34 -165.6(4) . . . . ?
C57 C52 B1 C40 139.5(5) . . . . ?
C53 C52 B1 C40 -44.8(6) . . . . ?
C57 C52 B1 C46 -98.9(6) . . . . ?
C53 C52 B1 C46 76.8(6) . . . . ?
C51 C46 B1 C34 -120.4(5) . . . . ?
C47 C46 B1 C34 56.7(6) . . . . ?
C51 C46 B1 C40 118.7(5) . . . . ?
C47 C46 B1 C40 -64.1(6) . . . . ?
C51 C46 B1 C52 -0.4(7) . . . . ?
C47 C46 B1 C52 176.7(5) . . . . ?
