#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:01:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179227 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/47/4314756.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_4314756
loop_
_publ_author_name
'Eric E. Benson'
'Arnold L. Rheingold'
'Clifford P. Kubiak'
_publ_section_title
;
 Synthesis and Characterization of
 6,6'-(2,4,6-Triisopropylphenyl)-2,2'-bipyridine (tripbipy) and Its
 Complexes of the Late First Row Transition Metals
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1458
_journal_page_last               1464
_journal_paper_doi               10.1021/ic9016382
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C40 H52 Cl2 N2 Ni, C H Cl3'
_chemical_formula_sum            'C41 H53 Cl5 N2 Ni'
_chemical_formula_weight         809.81
_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                 99.386(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.036(6)
_cell_length_b                   28.218(18)
_cell_length_c                   16.666(11)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.42
_cell_measurement_theta_min      2.40
_cell_volume                     4193(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'φ and 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  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            46656
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.71
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.811
_exptl_absorpt_correction_T_max  0.8546
_exptl_absorpt_correction_T_min  0.7373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_description       Rod
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.016
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         7858
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0332P)²+5.3591P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1020
_reflns_number_gt                6763
_reflns_number_total             7858
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic9016382_si_002_3.cif
_cod_data_source_block           nicl2tripbipy
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        4192(5)
_cod_database_code               4314756
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
C1 C 0.2504(3) 0.80262(8) 0.42743(14) 0.0225(5) Uani 1 1 d . . .
C2 C 0.2452(3) 0.83192(9) 0.35937(15) 0.0290(6) Uani 1 1 d . . .
H2 H 0.1903 0.8608 0.3563 0.035 Uiso 1 1 calc R . .
C3 C 0.3195(3) 0.81910(9) 0.29678(16) 0.0306(6) Uani 1 1 d . . .
H3 H 0.3183 0.8393 0.2511 0.037 Uiso 1 1 calc R . .
C4 C 0.3962(3) 0.77630(9) 0.30135(15) 0.0269(6) Uani 1 1 d . . .
H4 H 0.4468 0.7665 0.2584 0.032 Uiso 1 1 calc R . .
C5 C 0.3978(3) 0.74802(8) 0.36967(14) 0.0218(5) Uani 1 1 d . . .
C6 C 0.4701(3) 0.70045(8) 0.37908(14) 0.0203(5) Uani 1 1 d . . .
C7 C 0.5386(3) 0.67991(9) 0.31913(15) 0.0254(5) Uani 1 1 d . . .
H7 H 0.5457 0.6965 0.2703 0.030 Uiso 1 1 calc R . .
C8 C 0.5969(3) 0.63431(9) 0.33203(15) 0.0272(6) Uani 1 1 d . . .
H8 H 0.6461 0.6196 0.2924 0.033 Uiso 1 1 calc R . .
C9 C 0.5825(3) 0.61063(9) 0.40296(15) 0.0249(5) Uani 1 1 d . . .
H9 H 0.6217 0.5795 0.4121 0.030 Uiso 1 1 calc R . .
C10 C 0.5107(3) 0.63228(8) 0.46105(14) 0.0215(5) Uani 1 1 d . . .
C11 C 0.4807(3) 0.60644(8) 0.53523(15) 0.0225(5) Uani 1 1 d . . .
C12 C 0.5756(3) 0.61224(8) 0.61069(15) 0.0236(5) Uani 1 1 d . . .
C13 C 0.5370(3) 0.59047(10) 0.67868(16) 0.0318(6) Uani 1 1 d . . .
H13 H 0.6002 0.5946 0.7296 0.038 Uiso 1 1 calc R . .
C14 C 0.4097(3) 0.56287(10) 0.67520(17) 0.0350(6) Uani 1 1 d . . .
C15 C 0.3222(3) 0.55521(10) 0.59890(17) 0.0335(6) Uani 1 1 d . . .
H15 H 0.2381 0.5347 0.5951 0.040 Uiso 1 1 calc R . .
C16 C 0.3542(3) 0.57670(9) 0.52819(16) 0.0257(5) Uani 1 1 d . . .
C17 C 0.1722(3) 0.81527(8) 0.49719(14) 0.0218(5) Uani 1 1 d . . .
C18 C 0.2326(3) 0.85138(8) 0.55167(15) 0.0233(5) Uani 1 1 d . . .
C19 C 0.1598(3) 0.86190(9) 0.61713(16) 0.0264(5) Uani 1 1 d . . .
H19 H 0.1996 0.8861 0.6540 0.032 Uiso 1 1 calc R . .
C20 C 0.0313(3) 0.83816(9) 0.63019(15) 0.0267(5) Uani 1 1 d . . .
C21 C -0.0293(3) 0.80379(9) 0.57417(15) 0.0258(5) Uani 1 1 d . . .
H21 H -0.1192 0.7882 0.5817 0.031 Uiso 1 1 calc R . .
C22 C 0.0382(3) 0.79168(8) 0.50738(15) 0.0233(5) Uani 1 1 d . . .
C23 C 0.7214(3) 0.63971(9) 0.61585(16) 0.0284(6) Uani 1 1 d . . .
H23 H 0.7066 0.6645 0.5724 0.034 Uiso 1 1 calc R . .
C24 C 0.7718(4) 0.66476(11) 0.69708(17) 0.0402(7) Uani 1 1 d . . .
H24A H 0.6881 0.6831 0.7116 0.060 Uiso 1 1 calc R . .
H24B H 0.8556 0.6861 0.6922 0.060 Uiso 1 1 calc R . .
H24C H 0.8042 0.6411 0.7394 0.060 Uiso 1 1 calc R . .
C25 C 0.8458(3) 0.60637(10) 0.59788(19) 0.0355(6) Uani 1 1 d . . .
H25A H 0.8592 0.5807 0.6380 0.053 Uiso 1 1 calc R . .
H25B H 0.9398 0.6241 0.6009 0.053 Uiso 1 1 calc R . .
H25C H 0.8180 0.5930 0.5433 0.053 Uiso 1 1 calc R . .
C26 C 0.3710(4) 0.54253(12) 0.7543(2) 0.0448(8) Uani 1 1 d . . .
H26 H 0.3939 0.5684 0.7955 0.054 Uiso 1 1 calc R . .
C27 C 0.2087(4) 0.53151(15) 0.7513(2) 0.0578(10) Uani 1 1 d . . .
H27A H 0.1487 0.5597 0.7335 0.087 Uiso 1 1 calc R . .
H27B H 0.1909 0.5221 0.8055 0.087 Uiso 1 1 calc R . .
H27C H 0.1798 0.5055 0.7129 0.087 Uiso 1 1 calc R . .
C28 C 0.4752(5) 0.50215(13) 0.7853(2) 0.0650(11) Uani 1 1 d . . .
H28A H 0.4545 0.4749 0.7488 0.097 Uiso 1 1 calc R . .
H28B H 0.4592 0.4932 0.8400 0.097 Uiso 1 1 calc R . .
H28C H 0.5795 0.5123 0.7871 0.097 Uiso 1 1 calc R . .
C29 C 0.2541(3) 0.56780(9) 0.44690(17) 0.0307(6) Uani 1 1 d . . .
H29 H 0.2771 0.5927 0.4080 0.037 Uiso 1 1 calc R . .
C30 C 0.0874(3) 0.57131(12) 0.45235(19) 0.0427(7) Uani 1 1 d . . .
H30A H 0.0608 0.5465 0.4885 0.064 Uiso 1 1 calc R . .
H30B H 0.0282 0.5673 0.3981 0.064 Uiso 1 1 calc R . .
H30C H 0.0663 0.6024 0.4740 0.064 Uiso 1 1 calc R . .
C31 C 0.2914(4) 0.51948(12) 0.4129(2) 0.0559(9) Uani 1 1 d . . .
H31A H 0.3983 0.5183 0.4090 0.084 Uiso 1 1 calc R . .
H31B H 0.2318 0.5150 0.3588 0.084 Uiso 1 1 calc R . .
H31C H 0.2678 0.4943 0.4493 0.084 Uiso 1 1 calc R . .
C32 C 0.3722(3) 0.87926(9) 0.54005(15) 0.0254(5) Uani 1 1 d . . .
H32 H 0.4219 0.8620 0.4993 0.030 Uiso 1 1 calc R . .
C33 C 0.4859(3) 0.88343(9) 0.61893(16) 0.0297(6) Uani 1 1 d . . .
H33A H 0.4421 0.9021 0.6588 0.045 Uiso 1 1 calc R . .
H33B H 0.5769 0.8992 0.6075 0.045 Uiso 1 1 calc R . .
H33C H 0.5113 0.8517 0.6409 0.045 Uiso 1 1 calc R . .
C34 C 0.3288(3) 0.92870(9) 0.50601(18) 0.0342(6) Uani 1 1 d . . .
H34A H 0.2626 0.9257 0.4535 0.051 Uiso 1 1 calc R . .
H34B H 0.4195 0.9461 0.4987 0.051 Uiso 1 1 calc R . .
H34C H 0.2765 0.9459 0.5441 0.051 Uiso 1 1 calc R . .
C35 C -0.0369(3) 0.84699(10) 0.70676(17) 0.0333(6) Uani 1 1 d . . .
H35 H -0.1354 0.8301 0.7005 0.040 Uiso 1 1 calc R . .
C36 C 0.0654(4) 0.82610(13) 0.78112(19) 0.0536(9) Uani 1 1 d . . .
H36A H 0.1630 0.8421 0.7883 0.080 Uiso 1 1 calc R . .
H36B H 0.0793 0.7921 0.7726 0.080 Uiso 1 1 calc R . .
H36C H 0.0191 0.8308 0.8298 0.080 Uiso 1 1 calc R . .
C37 C -0.0654(4) 0.89929(11) 0.72130(18) 0.0402(7) Uani 1 1 d . . .
H37A H 0.0296 0.9167 0.7273 0.060 Uiso 1 1 calc R . .
H37B H -0.1094 0.9028 0.7710 0.060 Uiso 1 1 calc R . .
H37C H -0.1348 0.9120 0.6750 0.060 Uiso 1 1 calc R . .
C38 C -0.0320(3) 0.75462(9) 0.44563(15) 0.0263(5) Uani 1 1 d . . .
H38 H 0.0515 0.7354 0.4297 0.032 Uiso 1 1 calc R . .
C39 C -0.1145(4) 0.77856(11) 0.36860(18) 0.0431(8) Uani 1 1 d . . .
H39A H -0.1563 0.7543 0.3293 0.065 Uiso 1 1 calc R . .
H39B H -0.0441 0.7984 0.3447 0.065 Uiso 1 1 calc R . .
H39C H -0.1959 0.7983 0.3825 0.065 Uiso 1 1 calc R . .
C40 C -0.1384(3) 0.72055(9) 0.47903(16) 0.0293(6) Uani 1 1 d . . .
H40A H -0.2271 0.7379 0.4897 0.044 Uiso 1 1 calc R . .
H40B H -0.0871 0.7064 0.5297 0.044 Uiso 1 1 calc R . .
H40C H -0.1693 0.6955 0.4391 0.044 Uiso 1 1 calc R . .
C41 C 0.1450(4) 0.41140(11) 0.04600(19) 0.0456(8) Uani 1 1 d . . .
H41 H 0.0767 0.3863 0.0186 0.055 Uiso 1 1 calc R . .
N1 N 0.3272(2) 0.76134(7) 0.43187(11) 0.0199(4) Uani 1 1 d . . .
N2 N 0.4583(2) 0.67737(7) 0.44952(12) 0.0201(4) Uani 1 1 d . . .
Cl1 Cl 0.55641(7) 0.75917(2) 0.60188(4) 0.02855(15) Uani 1 1 d . . .
Cl2 Cl 0.20153(7) 0.68164(2) 0.58829(4) 0.03158(16) Uani 1 1 d . . .
Cl3 Cl 0.14902(19) 0.45832(4) -0.02204(6) 0.0942(5) Uani 1 1 d . . .
Cl4 Cl 0.32487(11) 0.38666(4) 0.07539(7) 0.0738(3) Uani 1 1 d . . .
Cl5 Cl 0.07449(9) 0.43094(3) 0.13247(5) 0.0486(2) Uani 1 1 d . . .
Ni1 Ni 0.36802(4) 0.718139(10) 0.529417(18) 0.02073(9) 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'
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'
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
N1 C1 C2 120.2(2) . . ?
N1 C1 C17 117.8(2) . . ?
C2 C1 C17 122.1(2) . . ?
C3 C2 C1 120.2(2) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 119.2(2) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 118.9(2) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 121.6(2) . . ?
N1 C5 C6 115.0(2) . . ?
C4 C5 C6 123.3(2) . . ?
N2 C6 C7 121.9(2) . . ?
N2 C6 C5 115.3(2) . . ?
C7 C6 C5 122.7(2) . . ?
C6 C7 C8 118.5(2) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 H7 120.8 . . ?
C9 C8 C7 119.5(2) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 120.2(2) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
N2 C10 C9 120.2(2) . . ?
N2 C10 C11 117.8(2) . . ?
C9 C10 C11 121.9(2) . . ?
C16 C11 C12 120.7(2) . . ?
C16 C11 C10 118.4(2) . . ?
C12 C11 C10 120.9(2) . . ?
C13 C12 C11 118.7(2) . . ?
C13 C12 C23 120.8(2) . . ?
C11 C12 C23 120.3(2) . . ?
C12 C13 C14 122.4(3) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
C13 C14 C15 117.9(3) . . ?
C13 C14 C26 118.7(3) . . ?
C15 C14 C26 123.4(3) . . ?
C16 C15 C14 122.3(3) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C15 C16 C11 117.8(2) . . ?
C15 C16 C29 120.3(2) . . ?
C11 C16 C29 122.0(2) . . ?
C18 C17 C22 120.7(2) . . ?
C18 C17 C1 119.2(2) . . ?
C22 C17 C1 120.1(2) . . ?
C19 C18 C17 118.3(2) . . ?
C19 C18 C32 119.6(2) . . ?
C17 C18 C32 122.1(2) . . ?
C20 C19 C18 122.2(2) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C19 C20 C21 118.5(2) . . ?
C19 C20 C35 121.0(2) . . ?
C21 C20 C35 120.4(2) . . ?
C20 C21 C22 121.9(2) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 H21 119.0 . . ?
C21 C22 C17 118.3(2) . . ?
C21 C22 C38 121.1(2) . . ?
C17 C22 C38 120.6(2) . . ?
C12 C23 C24 114.6(2) . . ?
C12 C23 C25 109.4(2) . . ?
C24 C23 C25 109.6(2) . . ?
C12 C23 H23 107.7 . . ?
C24 C23 H23 107.7 . . ?
C25 C23 H23 107.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C28 114.1(3) . . ?
C27 C26 C14 114.2(3) . . ?
C28 C26 C14 111.0(3) . . ?
C27 C26 H26 105.5 . . ?
C28 C26 H26 105.5 . . ?
C14 C26 H26 105.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C16 C29 C30 112.7(2) . . ?
C16 C29 C31 109.9(2) . . ?
C30 C29 C31 111.0(3) . . ?
C16 C29 H29 107.7 . . ?
C30 C29 H29 107.7 . . ?
C31 C29 H29 107.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C18 C32 C34 110.5(2) . . ?
C18 C32 C33 112.5(2) . . ?
C34 C32 C33 110.0(2) . . ?
C18 C32 H32 107.9 . . ?
C34 C32 H32 107.9 . . ?
C33 C32 H32 107.9 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C37 C35 C20 113.1(2) . . ?
C37 C35 C36 109.8(2) . . ?
C20 C35 C36 109.9(2) . . ?
C37 C35 H35 108.0 . . ?
C20 C35 H35 108.0 . . ?
C36 C35 H35 108.0 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C40 C38 C22 113.7(2) . . ?
C40 C38 C39 109.5(2) . . ?
C22 C38 C39 110.7(2) . . ?
C40 C38 H38 107.6 . . ?
C22 C38 H38 107.6 . . ?
C39 C38 H38 107.6 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Cl3 C41 Cl5 110.08(19) . . ?
Cl3 C41 Cl4 111.37(19) . . ?
Cl5 C41 Cl4 109.73(18) . . ?
Cl3 C41 H41 108.5 . . ?
Cl5 C41 H41 108.5 . . ?
Cl4 C41 H41 108.5 . . ?
C1 N1 C5 119.9(2) . . ?
C1 N1 Ni1 126.12(16) . . ?
C5 N1 Ni1 113.69(16) . . ?
C10 N2 C6 119.6(2) . . ?
C10 N2 Ni1 127.28(16) . . ?
C6 N2 Ni1 113.02(16) . . ?
N1 Ni1 N2 81.60(9) . . ?
N1 Ni1 Cl2 126.76(7) . . ?
N2 Ni1 Cl2 114.06(7) . . ?
N1 Ni1 Cl1 98.34(7) . . ?
N2 Ni1 Cl1 107.17(7) . . ?
Cl2 Ni1 Cl1 121.31(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
C1 N1 1.352(3) . ?
C1 C2 1.398(3) . ?
C1 C17 1.499(4) . ?
C2 C3 1.378(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(3) . ?
C4 H4 0.9500 . ?
C5 N1 1.356(3) . ?
C5 C6 1.490(3) . ?
C6 N2 1.362(3) . ?
C6 C7 1.385(3) . ?
C7 C8 1.394(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.382(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.391(3) . ?
C9 H9 0.9500 . ?
C10 N2 1.361(3) . ?
C10 C11 1.498(3) . ?
C11 C16 1.407(4) . ?
C11 C12 1.411(4) . ?
C12 C13 1.382(4) . ?
C12 C23 1.519(4) . ?
C13 C14 1.382(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.400(4) . ?
C14 C26 1.530(4) . ?
C15 C16 1.397(4) . ?
C15 H15 0.9500 . ?
C16 C29 1.522(4) . ?
C17 C18 1.414(3) . ?
C17 C22 1.416(4) . ?
C18 C19 1.395(4) . ?
C18 C32 1.525(4) . ?
C19 C20 1.389(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.395(4) . ?
C20 C35 1.525(4) . ?
C21 C22 1.396(4) . ?
C21 H21 0.9500 . ?
C22 C38 1.530(3) . ?
C23 C24 1.529(4) . ?
C23 C25 1.532(4) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.492(5) . ?
C26 C28 1.514(5) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.526(4) . ?
C29 C31 1.535(4) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C34 1.533(4) . ?
C32 C33 1.535(4) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.524(4) . ?
C35 C36 1.538(4) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C40 1.528(4) . ?
C38 C39 1.533(4) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 Cl3 1.747(3) . ?
C41 Cl5 1.757(3) . ?
C41 Cl4 1.763(4) . ?
C41 H41 1.0000 . ?
N1 Ni1 2.017(2) . ?
N2 Ni1 2.029(2) . ?
Cl1 Ni1 2.2419(11) . ?
Cl2 Ni1 2.1836(11) . ?
