#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:26:42 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180079 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/25/7052543.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_7052543
loop_
_publ_author_name
'Yu, Jiangang'
'Hu, Xinquan'
'Zeng, Yanning'
'Zhang, Liping'
'Ni, Caihua'
'Hao, Xiang'
'Sun, Wen-Hua'
_publ_section_title
;
 Synthesis, characterisation and ethylene oligomerization behaviour of
 N-(2-substituted-5,6,7-trihydroquinolin-8-ylidene)arylaminonickel
 dichlorides
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              178
_journal_paper_doi               10.1039/c0nj00516a
_journal_volume                  35
_journal_year                    2011
_chemical_formula_sum            'C23 H31 Cl3 N2 Ni O'
_chemical_formula_weight         516.56
_chemical_name_systematic
;
?
;
_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                 99.83(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.597(2)
_cell_length_b                   17.402(4)
_cell_length_c                   12.326(3)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      1.78
_cell_volume                     2451.0(9)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0983
_diffrn_reflns_av_sigmaI/netI    0.0977
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            19496
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.136
_exptl_absorpt_correction_T_max  0.9293
_exptl_absorpt_correction_T_min  0.7363
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.412
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         5525
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.403
_refine_ls_R_factor_gt           0.1587
_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)+(0.0798P)²+17.8935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3174
_refine_ls_wR_factor_ref         0.3330
_reflns_number_gt                4705
_reflns_number_total             5525
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0NJ00516A.TXT
_cod_data_source_block           Ni3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        2450.9(9)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7052543
#BEGIN Tags that were not found in dictionaries:
_refine_ls_r_factor_ref          0.1804
#END Tags that were not found in dictionaries
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 0.08046(11) 0.10868(7) 0.20257(10) 0.0318(4) Uani 1 1 d . . .
Cl1 Cl 0.1059(3) 0.23837(16) 0.2158(3) 0.0574(8) Uani 1 1 d . . .
N1 N 0.0388(7) 0.1075(5) 0.3599(7) 0.037(2) Uani 1 1 d . . .
O1 O 0.1216(8) 0.1026(5) 0.0485(6) 0.053(2) Uani 1 1 d D . .
H1O1 H 0.092(12) 0.072(8) 0.012(11) 0.063 Uiso 1 1 d D . .
C1 C -0.0582(9) 0.1315(6) 0.3930(8) 0.036(2) Uani 1 1 d . . .
Cl2 Cl -0.0430(2) 0.00429(15) 0.1558(2) 0.0382(6) Uani 1 1 d . . .
N2 N 0.2344(7) 0.0676(5) 0.2910(7) 0.036(2) Uani 1 1 d . A .
C2 C -0.0738(9) 0.1304(6) 0.5031(9) 0.041(3) Uani 1 1 d . . .
H2A H -0.1454 0.1463 0.5236 0.050 Uiso 1 1 calc R . .
Cl3 Cl -0.1691(2) 0.16269(19) 0.2926(3) 0.0533(8) Uani 1 1 d . . .
C3 C 0.0190(10) 0.1051(6) 0.5814(9) 0.044(3) Uani 1 1 d . A .
H3A H 0.0106 0.1034 0.6567 0.052 Uiso 1 1 calc R . .
C4 C 0.1241(9) 0.0823(6) 0.5514(8) 0.036(2) Uani 1 1 d . . .
C5 C 0.1297(8) 0.0835(6) 0.4397(9) 0.033(2) Uani 1 1 d . A .
C6 C 0.224(3) 0.062(3) 0.630(3) 0.043(3) Uani 0.676(19) 1 d PU A 1
H6A H 0.2162 0.0072 0.6518 0.051 Uiso 0.676(19) 1 calc PR A 1
H6B H 0.2261 0.0935 0.6969 0.051 Uiso 0.676(19) 1 calc PR A 1
C6' C 0.241(6) 0.055(6) 0.640(7) 0.043(4) Uani 0.324(19) 1 d PU A 2
H6'A H 0.2837 0.1006 0.6742 0.051 Uiso 0.324(19) 1 calc PR A 2
H6'B H 0.2166 0.0236 0.6995 0.051 Uiso 0.324(19) 1 calc PR A 2
C7 C 0.3428(14) 0.0717(11) 0.5859(12) 0.043(3) Uani 0.676(19) 1 d PU A 1
H7A H 0.3573 0.1268 0.5734 0.051 Uiso 0.676(19) 1 calc PR A 1
H7B H 0.4087 0.0515 0.6401 0.051 Uiso 0.676(19) 1 calc PR A 1
C7' C 0.316(3) 0.009(2) 0.579(3) 0.043(3) Uani 0.324(19) 1 d PU A 2
H7'1 H 0.3879 -0.0064 0.6297 0.052 Uiso 0.324(19) 1 calc PR A 2
H7'2 H 0.2741 -0.0378 0.5500 0.052 Uiso 0.324(19) 1 calc PR A 2
C8 C 0.3325(19) 0.0267(13) 0.4763(18) 0.041(3) Uani 0.676(19) 1 d PU A 1
H8A H 0.4071 0.0295 0.4477 0.050 Uiso 0.676(19) 1 calc PR A 1
H8B H 0.3151 -0.0280 0.4884 0.050 Uiso 0.676(19) 1 calc PR A 1
C8' C 0.349(4) 0.052(3) 0.488(4) 0.043(4) Uani 0.324(19) 1 d PU A 2
H8'A H 0.4112 0.0243 0.4577 0.052 Uiso 0.324(19) 1 calc PR A 2
H8'B H 0.3799 0.1033 0.5136 0.052 Uiso 0.324(19) 1 calc PR A 2
C9 C 0.2364(9) 0.0615(6) 0.3957(8) 0.036(2) Uani 1 1 d . . .
C10 C 0.3392(9) 0.0510(8) 0.2443(8) 0.043(3) Uani 1 1 d . . .
C11 C 0.4271(10) 0.1061(8) 0.2521(10) 0.052(3) Uani 1 1 d . A .
C12 C 0.5241(11) 0.0908(10) 0.2008(11) 0.065(4) Uani 1 1 d . . .
H12A H 0.5841 0.1283 0.2036 0.078 Uiso 1 1 calc R A .
C13 C 0.5337(12) 0.0242(11) 0.1478(10) 0.070(5) Uani 1 1 d . A .
H13A H 0.6014 0.0144 0.1161 0.084 Uiso 1 1 calc R . .
C14 C 0.4438(11) -0.0312(9) 0.1392(9) 0.059(4) Uani 1 1 d . . .
H14A H 0.4506 -0.0777 0.1006 0.071 Uiso 1 1 calc R A .
C15 C 0.3447(10) -0.0179(8) 0.1870(9) 0.050(3) Uani 1 1 d . A .
C16 C 0.2501(11) -0.0788(8) 0.1807(12) 0.064(4) Uani 1 1 d . . .
H16A H 0.1752 -0.0512 0.1845 0.077 Uiso 1 1 calc R A .
C17 C 0.2715(15) -0.1348(10) 0.2802(13) 0.086(5) Uani 1 1 d . A .
H17A H 0.2839 -0.1053 0.3489 0.129 Uiso 1 1 calc R . .
H17B H 0.3409 -0.1662 0.2764 0.129 Uiso 1 1 calc R . .
H17C H 0.2032 -0.1684 0.2781 0.129 Uiso 1 1 calc R . .
C18 C 0.2301(15) -0.1250(10) 0.0735(12) 0.084(5) Uani 1 1 d . A .
H18A H 0.2165 -0.0897 0.0107 0.126 Uiso 1 1 calc R . .
H18B H 0.1617 -0.1584 0.0717 0.126 Uiso 1 1 calc R . .
H18C H 0.2993 -0.1565 0.0695 0.126 Uiso 1 1 calc R . .
C19 C 0.4209(11) 0.1842(8) 0.3090(11) 0.056(3) Uani 1 1 d . . .
H19A H 0.3458 0.1858 0.3386 0.067 Uiso 1 1 calc R A .
C20 C 0.5237(11) 0.1948(10) 0.4088(12) 0.073(4) Uani 1 1 d . A .
H20A H 0.5240 0.1517 0.4601 0.109 Uiso 1 1 calc R . .
H20B H 0.5129 0.2430 0.4469 0.109 Uiso 1 1 calc R . .
H20C H 0.5984 0.1963 0.3818 0.109 Uiso 1 1 calc R . .
C21 C 0.4205(14) 0.2523(10) 0.2297(13) 0.085(5) Uani 1 1 d . A .
H21A H 0.3557 0.2465 0.1679 0.128 Uiso 1 1 calc R . .
H21B H 0.4948 0.2536 0.2019 0.128 Uiso 1 1 calc R . .
H21C H 0.4108 0.3003 0.2688 0.128 Uiso 1 1 calc R . .
C22 C 0.1636(16) 0.1602(10) -0.0195(11) 0.078(5) Uani 1 1 d . . .
H22A H 0.1049 0.1675 -0.0871 0.093 Uiso 1 1 calc R . .
H22B H 0.1723 0.2096 0.0208 0.093 Uiso 1 1 calc R . .
C23 C 0.270(2) 0.1403(15) -0.0487(18) 0.129(8) Uani 1 1 d . . .
H23A H 0.2951 0.1813 -0.0938 0.193 Uiso 1 1 calc R . .
H23B H 0.2608 0.0924 -0.0909 0.193 Uiso 1 1 calc R . .
H23C H 0.3282 0.1333 0.0179 0.193 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'
N N 0.0061 0.0033 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
O1 Ni1 N2 99.0(4) . . ?
O1 Ni1 N1 176.4(4) . . ?
N2 Ni1 N1 79.7(3) . . ?
O1 Ni1 Cl1 94.0(3) . . ?
N2 Ni1 Cl1 102.5(3) . . ?
N1 Ni1 Cl1 89.5(3) . . ?
O1 Ni1 Cl2 87.7(2) . . ?
N2 Ni1 Cl2 107.6(3) . . ?
N1 Ni1 Cl2 89.5(2) . . ?
Cl1 Ni1 Cl2 149.19(12) . . ?
C1 N1 C5 117.5(9) . . ?
C1 N1 Ni1 128.9(7) . . ?
C5 N1 Ni1 113.4(7) . . ?
C22 O1 Ni1 131.4(8) . . ?
C22 O1 H1O1 108(10) . . ?
Ni1 O1 H1O1 116(10) . . ?
N1 C1 C2 123.4(10) . . ?
N1 C1 Cl3 116.6(8) . . ?
C2 C1 Cl3 120.0(8) . . ?
C9 N2 C10 120.2(8) . . ?
C9 N2 Ni1 115.1(7) . . ?
C10 N2 Ni1 124.5(6) . . ?
C3 C2 C1 117.7(10) . . ?
C3 C2 H2A 121.1 . . ?
C1 C2 H2A 121.1 . . ?
C2 C3 C4 121.0(10) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C5 C4 C3 116.9(10) . . ?
C5 C4 C6 120.6(18) . . ?
C3 C4 C6 122.5(18) . . ?
C5 C4 C6' 119(3) . . ?
C3 C4 C6' 124(3) . . ?
C6 C4 C6' 2(5) . . ?
N1 C5 C4 123.5(9) . . ?
N1 C5 C9 113.7(9) . . ?
C4 C5 C9 122.8(9) . . ?
C4 C6 C7 113(3) . . ?
C4 C6 H6A 109.0 . . ?
C7 C6 H6A 109.0 . . ?
C4 C6 H6B 109.0 . . ?
C7 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C7' C6' C4 108(5) . . ?
C7' C6' H6'A 110.2 . . ?
C4 C6' H6'A 110.2 . . ?
C7' C6' H6'B 110.2 . . ?
C4 C6' H6'B 110.2 . . ?
H6'A C6' H6'B 108.5 . . ?
C8 C7 C6 108(2) . . ?
C8 C7 H7A 110.2 . . ?
C6 C7 H7A 110.2 . . ?
C8 C7 H7B 110.2 . . ?
C6 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
C8' C7' C6' 112(4) . . ?
C8' C7' H7'1 109.2 . . ?
C6' C7' H7'1 109.2 . . ?
C8' C7' H7'2 109.2 . . ?
C6' C7' H7'2 109.2 . . ?
H7'1 C7' H7'2 107.9 . . ?
C9 C8 C7 108.2(16) . . ?
C9 C8 H8A 110.1 . . ?
C7 C8 H8A 110.1 . . ?
C9 C8 H8B 110.1 . . ?
C7 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
C7' C8' C9 108(3) . . ?
C7' C8' H8'A 110.1 . . ?
C9 C8' H8'A 110.1 . . ?
C7' C8' H8'B 110.1 . . ?
C9 C8' H8'B 110.1 . . ?
H8'A C8' H8'B 108.4 . . ?
N2 C9 C5 118.0(9) . . ?
N2 C9 C8 125.7(12) . . ?
C5 C9 C8 116.0(12) . . ?
N2 C9 C8' 127(2) . . ?
C5 C9 C8' 114(2) . . ?
C8 C9 C8' 18.1(19) . . ?
C11 C10 C15 122.0(11) . . ?
C11 C10 N2 119.0(11) . . ?
C15 C10 N2 118.8(10) . . ?
C10 C11 C12 118.1(13) . . ?
C10 C11 C19 123.4(11) . . ?
C12 C11 C19 118.4(12) . . ?
C13 C12 C11 121.3(14) . . ?
C13 C12 H12A 119.3 . . ?
C11 C12 H12A 119.3 . . ?
C12 C13 C14 120.3(12) . . ?
C12 C13 H13A 119.9 . . ?
C14 C13 H13A 119.9 . . ?
C15 C14 C13 120.4(13) . . ?
C15 C14 H14A 119.8 . . ?
C13 C14 H14A 119.8 . . ?
C14 C15 C10 117.8(13) . . ?
C14 C15 C16 120.1(12) . . ?
C10 C15 C16 122.0(11) . . ?
C15 C16 C18 114.4(13) . . ?
C15 C16 C17 112.4(12) . . ?
C18 C16 C17 109.4(13) . . ?
C15 C16 H16A 106.7 . . ?
C18 C16 H16A 106.7 . . ?
C17 C16 H16A 106.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C19 C11 112.9(12) . . ?
C21 C19 C20 109.1(11) . . ?
C11 C19 C20 111.9(11) . . ?
C21 C19 H19A 107.6 . . ?
C11 C19 H19A 107.6 . . ?
C20 C19 H19A 107.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 O1 112.4(17) . . ?
C23 C22 H22A 109.1 . . ?
O1 C22 H22A 109.1 . . ?
C23 C22 H22B 109.1 . . ?
O1 C22 H22B 109.1 . . ?
H22A C22 H22B 107.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
Ni1 O1 2.038(8) . ?
Ni1 N2 2.054(8) . ?
Ni1 N1 2.077(9) . ?
Ni1 Cl1 2.278(3) . ?
Ni1 Cl2 2.324(3) . ?
N1 C1 1.327(13) . ?
N1 C5 1.379(12) . ?
O1 C22 1.444(15) . ?
O1 H1O1 0.75(13) . ?
C1 C2 1.400(15) . ?
C1 Cl3 1.714(10) . ?
N2 C9 1.292(13) . ?
N2 C10 1.460(13) . ?
C2 C3 1.389(15) . ?
C2 H2A 0.9500 . ?
C3 C4 1.390(15) . ?
C3 H3A 0.9500 . ?
C4 C5 1.390(14) . ?
C4 C6 1.43(3) . ?
C4 C6' 1.66(6) . ?
C5 C9 1.482(14) . ?
C6 C7 1.58(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6' C7' 1.48(9) . ?
C6' H6'A 0.9900 . ?
C6' H6'B 0.9900 . ?
C7 C8 1.55(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7' C8' 1.45(6) . ?
C7' H7'1 0.9900 . ?
C7' H7'2 0.9900 . ?
C8 C9 1.49(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8' C9 1.59(5) . ?
C8' H8'A 0.9900 . ?
C8' H8'B 0.9900 . ?
C10 C11 1.390(17) . ?
C10 C15 1.398(17) . ?
C11 C12 1.408(17) . ?
C11 C19 1.537(19) . ?
C12 C13 1.34(2) . ?
C12 H12A 0.9500 . ?
C13 C14 1.41(2) . ?
C13 H13A 0.9500 . ?
C14 C15 1.398(16) . ?
C14 H14A 0.9500 . ?
C15 C16 1.518(19) . ?
C16 C18 1.530(19) . ?
C16 C17 1.55(2) . ?
C16 H16A 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C21 1.535(19) . ?
C19 C20 1.572(17) . ?
C19 H19A 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.38(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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
O1 Ni1 N1 C1 -116(5) . . . . ?
N2 Ni1 N1 C1 176.2(9) . . . . ?
Cl1 Ni1 N1 C1 73.4(9) . . . . ?
Cl2 Ni1 N1 C1 -75.8(9) . . . . ?
O1 Ni1 N1 C5 70(6) . . . . ?
N2 Ni1 N1 C5 1.6(7) . . . . ?
Cl1 Ni1 N1 C5 -101.2(7) . . . . ?
Cl2 Ni1 N1 C5 109.6(7) . . . . ?
N2 Ni1 O1 C22 -97.6(13) . . . . ?
N1 Ni1 O1 C22 -165(5) . . . . ?
Cl1 Ni1 O1 C22 5.7(13) . . . . ?
Cl2 Ni1 O1 C22 154.9(13) . . . . ?
C5 N1 C1 C2 -2.8(15) . . . . ?
Ni1 N1 C1 C2 -177.3(8) . . . . ?
C5 N1 C1 Cl3 178.8(7) . . . . ?
Ni1 N1 C1 Cl3 4.4(13) . . . . ?
O1 Ni1 N2 C9 -177.8(8) . . . . ?
N1 Ni1 N2 C9 -1.1(8) . . . . ?
Cl1 Ni1 N2 C9 86.0(8) . . . . ?
Cl2 Ni1 N2 C9 -87.3(8) . . . . ?
O1 Ni1 N2 C10 6.5(9) . . . . ?
N1 Ni1 N2 C10 -176.9(9) . . . . ?
Cl1 Ni1 N2 C10 -89.7(9) . . . . ?
Cl2 Ni1 N2 C10 96.9(9) . . . . ?
N1 C1 C2 C3 2.2(16) . . . . ?
Cl3 C1 C2 C3 -179.5(8) . . . . ?
C1 C2 C3 C4 0.5(16) . . . . ?
C2 C3 C4 C5 -2.3(16) . . . . ?
C2 C3 C4 C6 175(2) . . . . ?
C2 C3 C4 C6' 177(4) . . . . ?
C1 N1 C5 C4 0.9(15) . . . . ?
Ni1 N1 C5 C4 176.2(8) . . . . ?
C1 N1 C5 C9 -177.1(9) . . . . ?
Ni1 N1 C5 C9 -1.7(10) . . . . ?
C3 C4 C5 N1 1.6(15) . . . . ?
C6 C4 C5 N1 -176(2) . . . . ?
C6' C4 C5 N1 -178(4) . . . . ?
C3 C4 C5 C9 179.4(10) . . . . ?
C6 C4 C5 C9 2(3) . . . . ?
C6' C4 C5 C9 0(4) . . . . ?
C5 C4 C6 C7 22(4) . . . . ?
C3 C4 C6 C7 -155.7(19) . . . . ?
C5 C4 C6' C7' -21(7) . . . . ?
C3 C4 C6' C7' 160(4) . . . . ?
C4 C6 C7 C8 -54(3) . . . . ?
C4 C6' C7' C8' 57(7) . . . . ?
C6 C7 C8 C9 63(2) . . . . ?
C6' C7' C8' C9 -71(5) . . . . ?
C10 N2 C9 C5 176.5(10) . . . . ?
Ni1 N2 C9 C5 0.5(12) . . . . ?
C10 N2 C9 C8 -10.1(19) . . . . ?
Ni1 N2 C9 C8 174.0(12) . . . . ?
C10 N2 C9 C8' 12(3) . . . . ?
Ni1 N2 C9 C8' -164(2) . . . . ?
N1 C5 C9 N2 0.8(14) . . . . ?
C4 C5 C9 N2 -177.1(10) . . . . ?
N1 C5 C9 C8 -173.2(12) . . . . ?
C4 C5 C9 C8 8.8(17) . . . . ?
N1 C5 C9 C8' 167(2) . . . . ?
C4 C5 C9 C8' -11(2) . . . . ?
C7 C8 C9 N2 145.1(14) . . . . ?
C7 C8 C9 C5 -41.3(19) . . . . ?
C7 C8 C9 C8' 46(8) . . . . ?
C7' C8' C9 N2 -151(3) . . . . ?
C7' C8' C9 C5 44(4) . . . . ?
C7' C8' C9 C8 -57(7) . . . . ?
C9 N2 C10 C11 -79.0(13) . . . . ?
Ni1 N2 C10 C11 96.6(10) . . . . ?
C9 N2 C10 C15 105.0(12) . . . . ?
Ni1 N2 C10 C15 -79.4(12) . . . . ?
C15 C10 C11 C12 -0.3(17) . . . . ?
N2 C10 C11 C12 -176.2(10) . . . . ?
C15 C10 C11 C19 176.6(10) . . . . ?
N2 C10 C11 C19 0.7(16) . . . . ?
C10 C11 C12 C13 -1.6(19) . . . . ?
C19 C11 C12 C13 -178.7(12) . . . . ?
C11 C12 C13 C14 2(2) . . . . ?
C12 C13 C14 C15 -1.0(19) . . . . ?
C13 C14 C15 C10 -0.9(16) . . . . ?
C13 C14 C15 C16 -178.0(11) . . . . ?
C11 C10 C15 C14 1.5(16) . . . . ?
N2 C10 C15 C14 177.4(9) . . . . ?
C11 C10 C15 C16 178.6(11) . . . . ?
N2 C10 C15 C16 -5.5(16) . . . . ?
C14 C15 C16 C18 -35.1(16) . . . . ?
C10 C15 C16 C18 147.9(12) . . . . ?
C14 C15 C16 C17 90.4(14) . . . . ?
C10 C15 C16 C17 -86.5(14) . . . . ?
C10 C11 C19 C21 -117.2(13) . . . . ?
C12 C11 C19 C21 59.7(15) . . . . ?
C10 C11 C19 C20 119.3(12) . . . . ?
C12 C11 C19 C20 -63.8(15) . . . . ?
Ni1 O1 C22 C23 121.6(15) . . . . ?
