#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:46:04 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179127 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/89/4308944.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_4308944
loop_
_publ_author_name
'Benjamin R. Dible'
'Matthew S. Sigman'
'Atta M. Arif'
_publ_contact_author_address
;Department of Chemistry
University of Utah
315 South 1400 East
Salt Lake City, Utah 84112-8500
;
_publ_contact_author_email       sigman@chem.utah.edu
_publ_contact_author_name        'Matthew S. Sigman'
_publ_contact_author_phone       801-585-0774
_publ_section_title
;
Oxygen-Induced Ligand Dehydrogenation of a Planar Bis-μ-Chloronickel(I)
Dimer Featuring an NHC Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3774
_journal_page_last               3776
_journal_paper_doi               10.1021/ic050445u
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C54 H72 Cl2 N4 Ni2'
_chemical_formula_weight         965.48
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.4164(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.2379(3)
_cell_length_b                   15.2877(3)
_cell_length_c                   18.8278(4)
_cell_measurement_reflns_used    11247
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.018
_cell_volume                     5233.90(17)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'WinGX, Ortep3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius KappaCCD Diffractometer'
_diffrn_measurement_method       'Phi plus Omega scan'
_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  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0905
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21301
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.859
_exptl_absorpt_correction_T_max  0.9345
_exptl_absorpt_correction_T_min  0.7826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.0026(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     826
_refine_ls_number_reflns         11935
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0483P)²+1.3902P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1339
_reflns_number_gt                7772
_reflns_number_total             11935
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050445usi20050420_115959_2.cif
_cod_data_source_block           mss012
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4308944
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.117462(19) 0.22456(2) 0.578920(19) 0.02972(11) Uani 1 1 d . . .
Ni2 Ni 0.230026(19) 0.23384(2) 0.509661(19) 0.03086(12) Uani 1 1 d . . .
Cl1 Cl 0.21601(4) 0.14205(5) 0.60082(4) 0.04080(19) Uani 1 1 d . . .
Cl2 Cl 0.12490(4) 0.30373(6) 0.48081(4) 0.0501(2) Uani 1 1 d . . .
N1 N -0.03120(12) 0.21334(13) 0.63492(11) 0.0249(5) Uani 1 1 d . . .
N2 N 0.03775(11) 0.31490(13) 0.68174(11) 0.0240(5) Uani 1 1 d . . .
N3 N 0.38263(12) 0.19822(14) 0.47844(12) 0.0288(5) Uani 1 1 d . . .
N4 N 0.33660(12) 0.30209(14) 0.41290(12) 0.0298(5) Uani 1 1 d . . .
C1 C -0.08498(15) 0.13158(17) 0.53091(15) 0.0319(6) Uani 1 1 d . . .
C2 C -0.10325(17) 0.05040(19) 0.50036(18) 0.0388(7) Uani 1 1 d . . .
C3 C -0.09069(18) -0.02634(19) 0.53823(18) 0.0409(7) Uani 1 1 d . . .
C4 C -0.06055(16) -0.02400(18) 0.60758(17) 0.0365(7) Uani 1 1 d . . .
C5 C -0.04128(15) 0.05453(17) 0.64088(15) 0.0307(6) Uani 1 1 d . . .
C6 C -0.05311(14) 0.13102(16) 0.60064(14) 0.0276(6) Uani 1 1 d . . .
C7 C -0.10248(18) 0.21616(19) 0.49072(17) 0.0380(7) Uani 1 1 d . . .
C8 C -0.0844(2) 0.2127(3) 0.4132(2) 0.0496(9) Uani 1 1 d . . .
C9 C -0.1828(2) 0.2403(3) 0.4963(2) 0.0570(10) Uani 1 1 d . . .
C10 C -0.00611(17) 0.05520(19) 0.71650(16) 0.0354(7) Uani 1 1 d . . .
C11 C 0.0703(2) 0.0140(2) 0.7206(2) 0.0480(8) Uani 1 1 d . . .
C12 C -0.0561(2) 0.0116(3) 0.7680(2) 0.0533(9) Uani 1 1 d . . .
C13 C -0.07287(16) 0.25801(18) 0.68244(16) 0.0312(6) Uani 1 1 d . . .
C14 C -0.02955(15) 0.32136(17) 0.71167(15) 0.0293(6) Uani 1 1 d . . .
C15 C 0.03795(14) 0.24757(16) 0.63318(13) 0.0235(5) Uani 1 1 d . . .
C16 C 0.10189(14) 0.36655(16) 0.70210(13) 0.0243(5) Uani 1 1 d . . .
C17 C 0.15542(14) 0.33058(16) 0.75128(14) 0.0266(6) Uani 1 1 d . . .
C18 C 0.21538(16) 0.38324(19) 0.77257(16) 0.0337(6) Uani 1 1 d . . .
C19 C 0.22166(17) 0.46721(19) 0.74611(17) 0.0376(7) Uani 1 1 d . . .
C20 C 0.16867(16) 0.49959(19) 0.69715(16) 0.0344(7) Uani 1 1 d . . .
C21 C 0.10795(15) 0.45005(17) 0.67282(14) 0.0285(6) Uani 1 1 d . . .
C22 C 0.14637(16) 0.24017(18) 0.78340(15) 0.0294(6) Uani 1 1 d . . .
C23 C 0.21849(18) 0.1918(2) 0.79959(19) 0.0388(7) Uani 1 1 d . . .
C24 C 0.1043(2) 0.2452(3) 0.8499(2) 0.0504(9) Uani 1 1 d . . .
C25 C 0.05035(17) 0.48720(18) 0.61849(16) 0.0344(7) Uani 1 1 d . . .
C26 C 0.0846(2) 0.5291(2) 0.55514(18) 0.0442(8) Uani 1 1 d . . .
C27 C 0.0012(2) 0.5535(2) 0.6529(2) 0.0467(8) Uani 1 1 d . . .
C28 C 0.41200(15) 0.15826(18) 0.60247(15) 0.0331(6) Uani 1 1 d . . .
C29 C 0.42131(18) 0.0929(2) 0.65377(18) 0.0435(8) Uani 1 1 d . . .
C30 C 0.41242(19) 0.0060(2) 0.63561(19) 0.0485(8) Uani 1 1 d . . .
C31 C 0.39380(19) -0.0179(2) 0.56625(19) 0.0446(8) Uani 1 1 d . . .
C32 C 0.38365(16) 0.04403(18) 0.51254(16) 0.0357(7) Uani 1 1 d . . .
C33 C 0.39299(14) 0.13182(16) 0.53272(14) 0.0279(6) Uani 1 1 d . . .
C34 C 0.42355(19) 0.2537(2) 0.62327(18) 0.0432(8) Uani 1 1 d . . .
C35 C 0.3801(3) 0.2794(3) 0.6856(3) 0.0769(15) Uani 1 1 d . . .
C36 C 0.5045(3) 0.2729(3) 0.6394(3) 0.1032(19) Uani 1 1 d . . .
H36A H 0.5311 0.2592 0.5976 0.155 Uiso 1 1 calc R . .
H36B H 0.5238 0.2369 0.6798 0.155 Uiso 1 1 calc R . .
H36C H 0.5110 0.3349 0.6514 0.155 Uiso 1 1 calc R . .
C37 C 0.3616(2) 0.0189(2) 0.43634(19) 0.0469(8) Uani 1 1 d . . .
C38 C 0.2795(2) 0.0076(4) 0.4242(3) 0.0732(13) Uani 1 1 d . . .
C39 C 0.4003(2) -0.0677(3) 0.4163(2) 0.0729(12) Uani 1 1 d . . .
H39A H 0.4528 -0.0643 0.4318 0.109 Uiso 1 1 calc R . .
H39B H 0.3943 -0.0760 0.3646 0.109 Uiso 1 1 calc R . .
H39C H 0.3781 -0.1171 0.4400 0.109 Uiso 1 1 calc R . .
C40 C 0.43703(17) 0.22548(19) 0.43580(16) 0.0344(7) Uani 1 1 d . . .
C41 C 0.40879(16) 0.2904(2) 0.39525(16) 0.0353(7) Uani 1 1 d . . .
C42 C 0.31889(14) 0.24536(17) 0.46554(14) 0.0268(6) Uani 1 1 d . . .
C43 C 0.28867(15) 0.37133(18) 0.38547(15) 0.0331(6) Uani 1 1 d . . .
C44 C 0.24269(17) 0.3560(2) 0.32405(17) 0.0397(7) Uani 1 1 d . . .
C45 C 0.1963(2) 0.4243(2) 0.3004(2) 0.0541(9) Uani 1 1 d . . .
C46 C 0.1974(2) 0.5034(3) 0.3358(2) 0.0594(10) Uani 1 1 d . . .
C47 C 0.2441(2) 0.5163(2) 0.3954(2) 0.0535(9) Uani 1 1 d . . .
C48 C 0.29191(17) 0.4510(2) 0.42215(17) 0.0411(7) Uani 1 1 d . . .
C49 C 0.24107(19) 0.2684(2) 0.28492(17) 0.0442(8) Uani 1 1 d . . .
C50 C 0.1829(3) 0.2071(3) 0.3118(2) 0.0623(11) Uani 1 1 d . . .
C51 C 0.2293(2) 0.2774(3) 0.2039(2) 0.0552(9) Uani 1 1 d . . .
C52 C 0.3428(2) 0.4667(2) 0.48850(19) 0.0483(8) Uani 1 1 d . . .
C53 C 0.2994(3) 0.4735(3) 0.5545(2) 0.0692(12) Uani 1 1 d . . .
C54 C 0.3915(3) 0.5470(3) 0.4815(3) 0.0765(13) Uani 1 1 d . . .
H2 H -0.1253(19) 0.050(2) 0.4522(19) 0.052(10) Uiso 1 1 d . . .
H3 H -0.1067(17) -0.083(2) 0.5158(16) 0.046(9) Uiso 1 1 d . . .
H4 H -0.0516(16) -0.0791(19) 0.6359(15) 0.039(8) Uiso 1 1 d . . .
H7 H -0.0731(18) 0.259(2) 0.5131(17) 0.047(9) Uiso 1 1 d . . .
H8A H -0.035(2) 0.196(3) 0.408(2) 0.073(13) Uiso 1 1 d . . .
H8B H -0.0969(19) 0.268(2) 0.3902(18) 0.055(10) Uiso 1 1 d . . .
H8C H -0.116(2) 0.168(2) 0.387(2) 0.066(11) Uiso 1 1 d . . .
H9A H -0.192(2) 0.296(3) 0.4721(19) 0.064(11) Uiso 1 1 d . . .
H9B H -0.214(2) 0.192(3) 0.4756(19) 0.063(12) Uiso 1 1 d . . .
H9C H -0.197(2) 0.239(3) 0.547(2) 0.082(13) Uiso 1 1 d . . .
H10 H -0.0014(15) 0.1129(19) 0.7326(15) 0.033(8) Uiso 1 1 d . . .
H11A H 0.106(2) 0.047(2) 0.681(2) 0.068(11) Uiso 1 1 d . . .
H11B H 0.0654(17) -0.048(2) 0.7085(17) 0.047(9) Uiso 1 1 d . . .
H11C H 0.093(2) 0.018(2) 0.771(2) 0.067(11) Uiso 1 1 d . . .
H12A H -0.064(2) -0.052(2) 0.7559(18) 0.062(11) Uiso 1 1 d . . .
H12B H -0.0311(18) 0.013(2) 0.8197(19) 0.050(9) Uiso 1 1 d . . .
H12C H -0.104(2) 0.035(2) 0.768(2) 0.068(12) Uiso 1 1 d . . .
H13 H -0.1211(17) 0.2416(17) 0.6891(15) 0.029(7) Uiso 1 1 d . . .
H14 H -0.0372(15) 0.3629(17) 0.7461(14) 0.028(7) Uiso 1 1 d . . .
H18 H 0.2508(18) 0.3615(19) 0.8045(16) 0.042(9) Uiso 1 1 d . . .
H19 H 0.2626(17) 0.5059(18) 0.7638(15) 0.037(8) Uiso 1 1 d . . .
H20 H 0.1717(15) 0.5546(19) 0.6796(14) 0.029(7) Uiso 1 1 d . . .
H22 H 0.1207(16) 0.2087(17) 0.7534(15) 0.029(8) Uiso 1 1 d . . .
H23A H 0.2077(17) 0.133(2) 0.8184(16) 0.045(9) Uiso 1 1 d . . .
H23B H 0.2497(18) 0.226(2) 0.8374(18) 0.046(9) Uiso 1 1 d . . .
H23C H 0.2455(17) 0.1839(18) 0.7569(17) 0.039(8) Uiso 1 1 d . . .
H24A H 0.0526(19) 0.276(2) 0.8354(17) 0.049(9) Uiso 1 1 d . . .
H24B H 0.0962(18) 0.184(2) 0.8680(18) 0.058(10) Uiso 1 1 d . . .
H24C H 0.130(2) 0.273(2) 0.884(2) 0.062(13) Uiso 1 1 d . . .
H25 H 0.0221(17) 0.4386(19) 0.5982(15) 0.040(8) Uiso 1 1 d . . .
H26A H 0.1177(18) 0.577(2) 0.5723(16) 0.046(9) Uiso 1 1 d . . .
H26B H 0.112(2) 0.487(2) 0.5273(19) 0.063(11) Uiso 1 1 d . . .
H26C H 0.047(2) 0.551(2) 0.5215(19) 0.057(10) Uiso 1 1 d . . .
H27A H -0.038(2) 0.575(2) 0.6193(19) 0.061(11) Uiso 1 1 d . . .
H27B H -0.0183(19) 0.531(2) 0.6925(19) 0.052(10) Uiso 1 1 d . . .
H27C H 0.0316(19) 0.603(2) 0.6727(17) 0.052(10) Uiso 1 1 d . . .
H29 H 0.434(2) 0.110(2) 0.702(2) 0.064(11) Uiso 1 1 d . . .
H30 H 0.4197(19) -0.041(2) 0.6759(19) 0.065(11) Uiso 1 1 d . . .
H31 H 0.3893(18) -0.081(2) 0.5536(17) 0.052(9) Uiso 1 1 d . . .
H34 H 0.410(2) 0.289(2) 0.583(2) 0.077(13) Uiso 1 1 d . . .
H35A H 0.325(3) 0.262(4) 0.677(3) 0.13(2) Uiso 1 1 d . . .
H35B H 0.387(2) 0.342(3) 0.691(2) 0.094(15) Uiso 1 1 d . . .
H35C H 0.406(3) 0.248(4) 0.731(3) 0.14(2) Uiso 1 1 d . . .
H37 H 0.385(2) 0.055(2) 0.396(2) 0.073(12) Uiso 1 1 d . . .
H38A H 0.271(2) -0.050(3) 0.449(2) 0.062(12) Uiso 1 1 d . . .
H38B H 0.262(2) -0.017(3) 0.380(2) 0.082(14) Uiso 1 1 d . . .
H38C H 0.258(3) 0.065(4) 0.433(3) 0.14(2) Uiso 1 1 d . . .
H40 H 0.4785(16) 0.2034(18) 0.4399(15) 0.029(8) Uiso 1 1 d . . .
H41 H 0.4262(16) 0.3253(19) 0.3598(16) 0.039(8) Uiso 1 1 d . . .
H45 H 0.163(2) 0.413(2) 0.2595(19) 0.063(11) Uiso 1 1 d . . .
H46 H 0.168(2) 0.551(3) 0.317(2) 0.078(13) Uiso 1 1 d . . .
H47 H 0.2462(18) 0.572(2) 0.4168(17) 0.048(9) Uiso 1 1 d . . .
H49 H 0.2906(18) 0.2392(19) 0.2937(16) 0.041(8) Uiso 1 1 d . . .
H50A H 0.181(2) 0.151(3) 0.286(2) 0.073(12) Uiso 1 1 d . . .
H50B H 0.136(2) 0.243(2) 0.2948(19) 0.055(10) Uiso 1 1 d . . .
H50C H 0.188(2) 0.198(3) 0.361(2) 0.079(14) Uiso 1 1 d . . .
H51A H 0.242(2) 0.216(3) 0.177(2) 0.091(14) Uiso 1 1 d . . .
H51B H 0.264(2) 0.325(2) 0.1823(19) 0.061(10) Uiso 1 1 d . . .
H51C H 0.177(3) 0.299(3) 0.189(2) 0.091(14) Uiso 1 1 d . . .
H52 H 0.3771(18) 0.419(2) 0.4937(17) 0.049(9) Uiso 1 1 d . . .
H53A H 0.274(2) 0.420(3) 0.5621(19) 0.064(12) Uiso 1 1 d . . .
H53B H 0.336(2) 0.483(3) 0.598(2) 0.078(13) Uiso 1 1 d . . .
H53C H 0.274(3) 0.534(3) 0.551(2) 0.098(16) Uiso 1 1 d . . .
H54A H 0.425(2) 0.553(3) 0.524(2) 0.081(14) Uiso 1 1 d . . .
H54B H 0.359(3) 0.608(4) 0.475(3) 0.121(19) Uiso 1 1 d . . .
H54C H 0.411(3) 0.547(3) 0.437(3) 0.090(16) Uiso 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
C15 Ni1 Cl1 131.26(8) . . ?
C15 Ni1 Cl2 116.82(8) . . ?
Cl1 Ni1 Cl2 111.44(3) . . ?
C15 Ni1 Ni2 165.70(8) . . ?
Cl1 Ni1 Ni2 56.28(2) . . ?
Cl2 Ni1 Ni2 55.56(2) . . ?
C42 Ni2 Cl2 126.96(8) . . ?
C42 Ni2 Cl1 123.17(8) . . ?
Cl2 Ni2 Cl1 109.86(3) . . ?
C42 Ni2 Ni1 174.63(8) . . ?
Cl2 Ni2 Ni1 55.41(2) . . ?
Cl1 Ni2 Ni1 54.85(2) . . ?
Ni1 Cl1 Ni2 68.87(2) . . ?
Ni1 Cl2 Ni2 69.03(3) . . ?
C15 N1 C13 112.1(2) . . ?
C15 N1 C6 122.8(2) . . ?
C13 N1 C6 124.2(2) . . ?
C15 N2 C14 111.7(2) . . ?
C15 N2 C16 122.9(2) . . ?
C14 N2 C16 125.2(2) . . ?
C42 N3 C40 111.9(2) . . ?
C42 N3 C33 123.9(2) . . ?
C40 N3 C33 124.1(2) . . ?
C42 N4 C41 111.7(2) . . ?
C42 N4 C43 123.5(2) . . ?
C41 N4 C43 124.4(2) . . ?
C6 C1 C2 116.8(3) . . ?
C6 C1 C7 122.0(2) . . ?
C2 C1 C7 121.1(3) . . ?
C3 C2 C1 121.1(3) . . ?
C3 C2 H2 121.2(19) . . ?
C1 C2 H2 118(2) . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 120.3(17) . . ?
C2 C3 H3 119.3(17) . . ?
C3 C4 C5 121.3(3) . . ?
C3 C4 H4 121.2(16) . . ?
C5 C4 H4 117.5(16) . . ?
C4 C5 C6 117.1(3) . . ?
C4 C5 C10 120.3(3) . . ?
C6 C5 C10 122.6(2) . . ?
C1 C6 C5 123.4(2) . . ?
C1 C6 N1 119.5(2) . . ?
C5 C6 N1 117.1(2) . . ?
C1 C7 C8 113.3(3) . . ?
C1 C7 C9 109.8(3) . . ?
C8 C7 C9 110.8(3) . . ?
C1 C7 H7 106.4(19) . . ?
C8 C7 H7 107(2) . . ?
C9 C7 H7 109(2) . . ?
C7 C8 H8A 113(2) . . ?
C7 C8 H8B 110(2) . . ?
H8A C8 H8B 112(3) . . ?
C7 C8 H8C 110(2) . . ?
H8A C8 H8C 106(3) . . ?
H8B C8 H8C 106(3) . . ?
C7 C9 H9A 108(2) . . ?
C7 C9 H9B 108(2) . . ?
H9A C9 H9B 113(3) . . ?
C7 C9 H9C 113(2) . . ?
H9A C9 H9C 115(3) . . ?
H9B C9 H9C 100(3) . . ?
C5 C10 C11 111.3(3) . . ?
C5 C10 C12 111.2(3) . . ?
C11 C10 C12 111.9(3) . . ?
C5 C10 H10 109.4(17) . . ?
C11 C10 H10 108.2(18) . . ?
C12 C10 H10 104.4(18) . . ?
C10 C11 H11A 110.5(18) . . ?
C10 C11 H11B 108.8(19) . . ?
H11A C11 H11B 109(3) . . ?
C10 C11 H11C 110(2) . . ?
H11A C11 H11C 111(3) . . ?
H11B C11 H11C 107(3) . . ?
C10 C12 H12A 111(2) . . ?
C10 C12 H12B 110.0(19) . . ?
H12A C12 H12B 106(3) . . ?
C10 C12 H12C 116(2) . . ?
H12A C12 H12C 104(3) . . ?
H12B C12 H12C 109(3) . . ?
C14 C13 N1 106.5(2) . . ?
C14 C13 H13 132.2(17) . . ?
N1 C13 H13 121.3(17) . . ?
C13 C14 N2 107.0(2) . . ?
C13 C14 H14 131.9(17) . . ?
N2 C14 H14 121.1(17) . . ?
N1 C15 N2 102.7(2) . . ?
N1 C15 Ni1 134.10(18) . . ?
N2 C15 Ni1 123.03(18) . . ?
C21 C16 C17 123.0(2) . . ?
C21 C16 N2 118.9(2) . . ?
C17 C16 N2 118.1(2) . . ?
C18 C17 C16 117.0(2) . . ?
C18 C17 C22 121.2(2) . . ?
C16 C17 C22 121.7(2) . . ?
C19 C18 C17 121.2(3) . . ?
C19 C18 H18 120.1(19) . . ?
C17 C18 H18 118.8(19) . . ?
C20 C19 C18 120.1(3) . . ?
C20 C19 H19 118.9(16) . . ?
C18 C19 H19 120.9(16) . . ?
C19 C20 C21 121.7(3) . . ?
C19 C20 H20 121.2(18) . . ?
C21 C20 H20 117.1(17) . . ?
C20 C21 C16 116.9(2) . . ?
C20 C21 C25 120.7(2) . . ?
C16 C21 C25 122.4(2) . . ?
C23 C22 C24 110.1(3) . . ?
C23 C22 C17 113.8(2) . . ?
C24 C22 C17 111.0(2) . . ?
C23 C22 H22 106.3(19) . . ?
C24 C22 H22 107(2) . . ?
C17 C22 H22 108.7(19) . . ?
C22 C23 H23A 108.7(18) . . ?
C22 C23 H23B 108.3(18) . . ?
H23A C23 H23B 110(2) . . ?
C22 C23 H23C 112.1(18) . . ?
H23A C23 H23C 108(2) . . ?
H23B C23 H23C 110(3) . . ?
C22 C24 H24A 107.6(18) . . ?
C22 C24 H24B 109.0(19) . . ?
H24A C24 H24B 110(3) . . ?
C22 C24 H24C 110(3) . . ?
H24A C24 H24C 113(3) . . ?
H24B C24 H24C 107(3) . . ?
C21 C25 C26 112.3(3) . . ?
C21 C25 C27 111.1(3) . . ?
C26 C25 C27 109.9(3) . . ?
C21 C25 H25 107.4(17) . . ?
C26 C25 H25 104.6(18) . . ?
C27 C25 H25 111.4(19) . . ?
C25 C26 H26A 109.4(18) . . ?
C25 C26 H26B 113(2) . . ?
H26A C26 H26B 109(3) . . ?
C25 C26 H26C 110(2) . . ?
H26A C26 H26C 111(3) . . ?
H26B C26 H26C 104(3) . . ?
C25 C27 H27A 112(2) . . ?
C25 C27 H27B 112(2) . . ?
H27A C27 H27B 110(3) . . ?
C25 C27 H27C 110(2) . . ?
H27A C27 H27C 111(3) . . ?
H27B C27 H27C 103(3) . . ?
C29 C28 C33 117.0(3) . . ?
C29 C28 C34 120.2(3) . . ?
C33 C28 C34 122.7(2) . . ?
C30 C29 C28 121.0(3) . . ?
C30 C29 H29 121(2) . . ?
C28 C29 H29 118(2) . . ?
C31 C30 C29 120.5(3) . . ?
C31 C30 H30 121(2) . . ?
C29 C30 H30 118(2) . . ?
C30 C31 C32 121.4(3) . . ?
C30 C31 H31 119.6(19) . . ?
C32 C31 H31 119.0(19) . . ?
C31 C32 C33 116.7(3) . . ?
C31 C32 C37 122.0(3) . . ?
C33 C32 C37 121.3(3) . . ?
C28 C33 C32 123.4(2) . . ?
C28 C33 N3 118.3(2) . . ?
C32 C33 N3 118.4(2) . . ?
C36 C34 C35 110.8(4) . . ?
C36 C34 C28 110.5(3) . . ?
C35 C34 C28 112.2(3) . . ?
C36 C34 H34 104(2) . . ?
C35 C34 H34 111(3) . . ?
C28 C34 H34 109(2) . . ?
C34 C35 H35A 112(3) . . ?
C34 C35 H35B 106(3) . . ?
H35A C35 H35B 112(4) . . ?
C34 C35 H35C 106(3) . . ?
H35A C35 H35C 112(4) . . ?
H35B C35 H35C 108(4) . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C32 111.3(3) . . ?
C38 C37 C39 109.2(3) . . ?
C32 C37 C39 110.7(3) . . ?
C38 C37 H37 114(2) . . ?
C32 C37 H37 117(2) . . ?
C39 C37 H37 93(2) . . ?
C37 C38 H38A 103(2) . . ?
C37 C38 H38B 117(3) . . ?
H38A C38 H38B 90(3) . . ?
C37 C38 H38C 106(3) . . ?
H38A C38 H38C 128(4) . . ?
H38B C38 H38C 114(4) . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 N3 107.1(3) . . ?
C41 C40 H40 132(2) . . ?
N3 C40 H40 121(2) . . ?
C40 C41 N4 106.8(3) . . ?
C40 C41 H41 134.6(19) . . ?
N4 C41 H41 118.6(19) . . ?
N3 C42 N4 102.5(2) . . ?
N3 C42 Ni2 128.14(19) . . ?
N4 C42 Ni2 129.38(19) . . ?
C44 C43 C48 123.7(3) . . ?
C44 C43 N4 118.8(3) . . ?
C48 C43 N4 117.4(3) . . ?
C43 C44 C45 116.7(3) . . ?
C43 C44 C49 122.3(3) . . ?
C45 C44 C49 120.9(3) . . ?
C46 C45 C44 121.0(4) . . ?
C46 C45 H45 122(2) . . ?
C44 C45 H45 116(2) . . ?
C47 C46 C45 120.5(3) . . ?
C47 C46 H46 119(2) . . ?
C45 C46 H46 120(2) . . ?
C46 C47 C48 121.6(4) . . ?
C46 C47 H47 119(2) . . ?
C48 C47 H47 119(2) . . ?
C47 C48 C43 116.3(3) . . ?
C47 C48 C52 120.7(3) . . ?
C43 C48 C52 123.0(3) . . ?
C44 C49 C51 113.4(3) . . ?
C44 C49 C50 111.4(3) . . ?
C51 C49 C50 109.7(3) . . ?
C44 C49 H49 108.9(17) . . ?
C51 C49 H49 105.0(18) . . ?
C50 C49 H49 108.0(17) . . ?
C49 C50 H50A 111(2) . . ?
C49 C50 H50B 99(2) . . ?
H50A C50 H50B 108(3) . . ?
C49 C50 H50C 114(3) . . ?
H50A C50 H50C 111(3) . . ?
H50B C50 H50C 113(3) . . ?
C49 C51 H51A 112(2) . . ?
C49 C51 H51B 113.6(19) . . ?
H51A C51 H51B 104(3) . . ?
C49 C51 H51C 111(2) . . ?
H51A C51 H51C 111(3) . . ?
H51B C51 H51C 104(3) . . ?
C48 C52 C54 112.3(3) . . ?
C48 C52 C53 111.0(3) . . ?
C54 C52 C53 110.9(4) . . ?
C48 C52 H52 108.5(19) . . ?
C54 C52 H52 104(2) . . ?
C53 C52 H52 110(2) . . ?
C52 C53 H53A 110(2) . . ?
C52 C53 H53B 108(2) . . ?
H53A C53 H53B 108(3) . . ?
C52 C53 H53C 105(3) . . ?
H53A C53 H53C 124(4) . . ?
H53B C53 H53C 101(3) . . ?
C52 C54 H54A 109(3) . . ?
C52 C54 H54B 112(3) . . ?
H54A C54 H54B 108(4) . . ?
C52 C54 H54C 110(3) . . ?
H54A C54 H54C 118(4) . . ?
H54B C54 H54C 99(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 C15 1.871(3) . ?
Ni1 Cl1 2.2084(8) . ?
Ni1 Cl2 2.2212(9) . ?
Ni1 Ni2 2.5194(5) . ?
Ni2 C42 1.885(3) . ?
Ni2 Cl2 2.2254(8) . ?
Ni2 Cl1 2.2467(8) . ?
N1 C15 1.368(3) . ?
N1 C13 1.396(3) . ?
N1 C6 1.456(3) . ?
N2 C15 1.377(3) . ?
N2 C14 1.393(3) . ?
N2 C16 1.439(3) . ?
N3 C42 1.373(3) . ?
N3 C40 1.388(4) . ?
N3 C33 1.443(3) . ?
N4 C42 1.374(3) . ?
N4 C41 1.394(4) . ?
N4 C43 1.443(3) . ?
C1 C6 1.394(4) . ?
C1 C2 1.397(4) . ?
C1 C7 1.520(4) . ?
C2 C3 1.383(4) . ?
C2 H2 0.96(3) . ?
C3 C4 1.378(4) . ?
C3 H3 1.00(3) . ?
C4 C5 1.387(4) . ?
C4 H4 1.00(3) . ?
C5 C6 1.401(4) . ?
C5 C10 1.516(4) . ?
C7 C8 1.521(5) . ?
C7 C9 1.522(5) . ?
C7 H7 0.93(3) . ?
C8 H8A 0.95(4) . ?
C8 H8B 0.98(4) . ?
C8 H8C 1.00(4) . ?
C9 H9A 0.97(4) . ?
C9 H9B 0.99(4) . ?
C9 H9C 1.02(4) . ?
C10 C11 1.525(4) . ?
C10 C12 1.534(5) . ?
C10 H10 0.93(3) . ?
C11 H11A 1.14(4) . ?
C11 H11B 0.97(3) . ?
C11 H11C 1.00(4) . ?
C12 H12A 1.00(4) . ?
C12 H12B 1.04(3) . ?
C12 H12C 0.95(4) . ?
C13 C14 1.341(4) . ?
C13 H13 0.93(3) . ?
C14 H14 0.92(3) . ?
C16 C21 1.398(4) . ?
C16 C17 1.405(4) . ?
C17 C18 1.392(4) . ?
C17 C22 1.523(4) . ?
C18 C19 1.385(4) . ?
C18 H18 0.91(3) . ?
C19 C20 1.375(4) . ?
C19 H19 0.99(3) . ?
C20 C21 1.390(4) . ?
C20 H20 0.91(3) . ?
C21 C25 1.519(4) . ?
C22 C23 1.520(4) . ?
C22 C24 1.520(4) . ?
C22 H22 0.85(3) . ?
C23 H23A 1.00(3) . ?
C23 H23B 1.02(3) . ?
C23 H23C 0.98(3) . ?
C24 H24A 1.07(3) . ?
C24 H24B 1.01(4) . ?
C24 H24C 0.88(4) . ?
C25 C26 1.529(4) . ?
C25 C27 1.529(5) . ?
C25 H25 0.97(3) . ?
C26 H26A 0.99(3) . ?
C26 H26B 1.00(4) . ?
C26 H26C 0.96(4) . ?
C27 H27A 0.97(4) . ?
C27 H27B 0.92(4) . ?
C27 H27C 0.99(3) . ?
C28 C29 1.391(4) . ?
C28 C33 1.392(4) . ?
C28 C34 1.521(4) . ?
C29 C30 1.378(5) . ?
C29 H29 0.96(4) . ?
C30 C31 1.373(5) . ?
C30 H30 1.04(4) . ?
C31 C32 1.387(4) . ?
C31 H31 1.00(3) . ?
C32 C33 1.402(4) . ?
C32 C37 1.510(4) . ?
C34 C36 1.513(6) . ?
C34 C35 1.517(5) . ?
C34 H34 0.95(4) . ?
C35 H35A 1.04(6) . ?
C35 H35B 0.97(5) . ?
C35 H35C 1.06(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.506(5) . ?
C37 C39 1.559(5) . ?
C37 H37 1.05(4) . ?
C38 H38A 1.01(4) . ?
C38 H38B 0.94(4) . ?
C38 H38C 0.99(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.332(4) . ?
C40 H40 0.83(3) . ?
C41 H41 0.93(3) . ?
C43 C44 1.395(4) . ?
C43 C48 1.399(4) . ?
C44 C45 1.395(4) . ?
C44 C49 1.528(4) . ?
C45 C46 1.379(5) . ?
C45 H45 0.96(4) . ?
C46 C47 1.370(5) . ?
C46 H46 0.95(4) . ?
C47 C48 1.394(4) . ?
C47 H47 0.94(3) . ?
C48 C52 1.516(5) . ?
C49 C51 1.530(5) . ?
C49 C50 1.531(5) . ?
C49 H49 1.01(3) . ?
C50 H50A 0.98(4) . ?
C50 H50B 1.05(4) . ?
C50 H50C 0.94(4) . ?
C51 H51A 1.09(4) . ?
C51 H51B 1.06(4) . ?
C51 H51C 1.02(5) . ?
C52 C54 1.528(6) . ?
C52 C53 1.528(5) . ?
C52 H52 0.96(3) . ?
C53 H53A 0.95(4) . ?
C53 H53B 1.03(4) . ?
C53 H53C 1.03(5) . ?
C54 H54A 0.97(4) . ?
C54 H54B 1.10(6) . ?
C54 H54C 0.93(5) . ?
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
C15 Ni1 Ni2 C42 56.3(9) . . . . ?
Cl1 Ni1 Ni2 C42 -70.0(9) . . . . ?
Cl2 Ni1 Ni2 C42 117.9(9) . . . . ?
C15 Ni1 Ni2 Cl2 -61.7(3) . . . . ?
Cl1 Ni1 Ni2 Cl2 172.03(4) . . . . ?
C15 Ni1 Ni2 Cl1 126.3(3) . . . . ?
Cl2 Ni1 Ni2 Cl1 -172.03(4) . . . . ?
C15 Ni1 Cl1 Ni2 -164.64(10) . . . . ?
Cl2 Ni1 Cl1 Ni2 7.05(4) . . . . ?
C42 Ni2 Cl1 Ni1 173.97(10) . . . . ?
Cl2 Ni2 Cl1 Ni1 -6.97(4) . . . . ?
C15 Ni1 Cl2 Ni2 165.90(8) . . . . ?
Cl1 Ni1 Cl2 Ni2 -7.11(4) . . . . ?
C42 Ni2 Cl2 Ni1 -174.06(10) . . . . ?
Cl1 Ni2 Cl2 Ni1 6.92(4) . . . . ?
C6 C1 C2 C3 0.6(4) . . . . ?
C7 C1 C2 C3 -176.7(3) . . . . ?
C1 C2 C3 C4 0.8(5) . . . . ?
C2 C3 C4 C5 -0.8(5) . . . . ?
C3 C4 C5 C6 -0.6(4) . . . . ?
C3 C4 C5 C10 -178.2(3) . . . . ?
C2 C1 C6 C5 -2.1(4) . . . . ?
C7 C1 C6 C5 175.2(3) . . . . ?
C2 C1 C6 N1 178.6(3) . . . . ?
C7 C1 C6 N1 -4.2(4) . . . . ?
C4 C5 C6 C1 2.2(4) . . . . ?
C10 C5 C6 C1 179.6(3) . . . . ?
C4 C5 C6 N1 -178.5(2) . . . . ?
C10 C5 C6 N1 -1.0(4) . . . . ?
C15 N1 C6 C1 -92.1(3) . . . . ?
C13 N1 C6 C1 99.2(3) . . . . ?
C15 N1 C6 C5 88.5(3) . . . . ?
C13 N1 C6 C5 -80.1(3) . . . . ?
C6 C1 C7 C8 139.0(3) . . . . ?
C2 C1 C7 C8 -43.9(4) . . . . ?
C6 C1 C7 C9 -96.5(4) . . . . ?
C2 C1 C7 C9 80.6(4) . . . . ?
C4 C5 C10 C11 66.6(4) . . . . ?
C6 C5 C10 C11 -110.8(3) . . . . ?
C4 C5 C10 C12 -59.0(4) . . . . ?
C6 C5 C10 C12 123.7(3) . . . . ?
C15 N1 C13 C14 -0.3(3) . . . . ?
C6 N1 C13 C14 169.5(2) . . . . ?
N1 C13 C14 N2 0.1(3) . . . . ?
C15 N2 C14 C13 0.1(3) . . . . ?
C16 N2 C14 C13 -175.2(2) . . . . ?
C13 N1 C15 N2 0.3(3) . . . . ?
C6 N1 C15 N2 -169.6(2) . . . . ?
C13 N1 C15 Ni1 -175.5(2) . . . . ?
C6 N1 C15 Ni1 14.6(4) . . . . ?
C14 N2 C15 N1 -0.2(3) . . . . ?
C16 N2 C15 N1 175.2(2) . . . . ?
C14 N2 C15 Ni1 176.20(18) . . . . ?
C16 N2 C15 Ni1 -8.4(3) . . . . ?
Cl1 Ni1 C15 N1 -96.0(3) . . . . ?
Cl2 Ni1 C15 N1 92.7(3) . . . . ?
Ni2 Ni1 C15 N1 147.1(2) . . . . ?
Cl1 Ni1 C15 N2 88.8(2) . . . . ?
Cl2 Ni1 C15 N2 -82.5(2) . . . . ?
Ni2 Ni1 C15 N2 -28.1(5) . . . . ?
C15 N2 C16 C21 102.1(3) . . . . ?
C14 N2 C16 C21 -83.2(3) . . . . ?
C15 N2 C16 C17 -78.5(3) . . . . ?
C14 N2 C16 C17 96.3(3) . . . . ?
C21 C16 C17 C18 2.2(4) . . . . ?
N2 C16 C17 C18 -177.2(2) . . . . ?
C21 C16 C17 C22 178.7(2) . . . . ?
N2 C16 C17 C22 -0.8(4) . . . . ?
C16 C17 C18 C19 -0.1(4) . . . . ?
C22 C17 C18 C19 -176.6(3) . . . . ?
C17 C18 C19 C20 -0.9(5) . . . . ?
C18 C19 C20 C21 -0.1(5) . . . . ?
C19 C20 C21 C16 2.0(4) . . . . ?
C19 C20 C21 C25 -179.7(3) . . . . ?
C17 C16 C21 C20 -3.1(4) . . . . ?
N2 C16 C21 C20 176.3(2) . . . . ?
C17 C16 C21 C25 178.6(3) . . . . ?
N2 C16 C21 C25 -1.9(4) . . . . ?
C18 C17 C22 C23 -36.0(4) . . . . ?
C16 C17 C22 C23 147.7(3) . . . . ?
C18 C17 C22 C24 88.8(3) . . . . ?
C16 C17 C22 C24 -87.5(3) . . . . ?
C20 C21 C25 C26 48.4(4) . . . . ?
C16 C21 C25 C26 -133.4(3) . . . . ?
C20 C21 C25 C27 -75.1(4) . . . . ?
C16 C21 C25 C27 103.1(3) . . . . ?
C33 C28 C29 C30 0.4(5) . . . . ?
C34 C28 C29 C30 -178.8(3) . . . . ?
C28 C29 C30 C31 -0.3(5) . . . . ?
C29 C30 C31 C32 0.2(5) . . . . ?
C30 C31 C32 C33 -0.3(5) . . . . ?
C30 C31 C32 C37 -178.7(3) . . . . ?
C29 C28 C33 C32 -0.5(4) . . . . ?
C34 C28 C33 C32 178.7(3) . . . . ?
C29 C28 C33 N3 179.7(3) . . . . ?
C34 C28 C33 N3 -1.1(4) . . . . ?
C31 C32 C33 C28 0.4(4) . . . . ?
C37 C32 C33 C28 178.8(3) . . . . ?
C31 C32 C33 N3 -179.8(3) . . . . ?
C37 C32 C33 N3 -1.4(4) . . . . ?
C42 N3 C33 C28 -81.9(3) . . . . ?
C40 N3 C33 C28 94.4(3) . . . . ?
C42 N3 C33 C32 98.3(3) . . . . ?
C40 N3 C33 C32 -85.4(3) . . . . ?
C29 C28 C34 C36 72.6(4) . . . . ?
C33 C28 C34 C36 -106.5(4) . . . . ?
C29 C28 C34 C35 -51.6(5) . . . . ?
C33 C28 C34 C35 129.3(4) . . . . ?
C31 C32 C37 C38 83.9(4) . . . . ?
C33 C32 C37 C38 -94.4(4) . . . . ?
C31 C32 C37 C39 -37.7(4) . . . . ?
C33 C32 C37 C39 144.0(3) . . . . ?
C42 N3 C40 C41 0.1(4) . . . . ?
C33 N3 C40 C41 -176.5(3) . . . . ?
N3 C40 C41 N4 -0.6(3) . . . . ?
C42 N4 C41 C40 0.9(3) . . . . ?
C43 N4 C41 C40 174.3(3) . . . . ?
C40 N3 C42 N4 0.4(3) . . . . ?
C33 N3 C42 N4 177.0(2) . . . . ?
C40 N3 C42 Ni2 -179.7(2) . . . . ?
C33 N3 C42 Ni2 -3.0(4) . . . . ?
C41 N4 C42 N3 -0.7(3) . . . . ?
C43 N4 C42 N3 -174.3(2) . . . . ?
C41 N4 C42 Ni2 179.3(2) . . . . ?
C43 N4 C42 Ni2 5.8(4) . . . . ?
Cl2 Ni2 C42 N3 -174.33(19) . . . . ?
Cl1 Ni2 C42 N3 4.6(3) . . . . ?
Ni1 Ni2 C42 N3 71.2(10) . . . . ?
Cl2 Ni2 C42 N4 5.6(3) . . . . ?
Cl1 Ni2 C42 N4 -175.5(2) . . . . ?
Ni1 Ni2 C42 N4 -108.8(8) . . . . ?
C42 N4 C43 C44 -95.2(3) . . . . ?
C41 N4 C43 C44 92.1(3) . . . . ?
C42 N4 C43 C48 85.6(3) . . . . ?
C41 N4 C43 C48 -87.2(4) . . . . ?
C48 C43 C44 C45 -2.0(5) . . . . ?
N4 C43 C44 C45 178.7(3) . . . . ?
C48 C43 C44 C49 179.4(3) . . . . ?
N4 C43 C44 C49 0.2(4) . . . . ?
C43 C44 C45 C46 1.2(5) . . . . ?
C49 C44 C45 C46 179.7(3) . . . . ?
C44 C45 C46 C47 -0.3(6) . . . . ?
C45 C46 C47 C48 0.2(6) . . . . ?
C46 C47 C48 C43 -1.0(5) . . . . ?
C46 C47 C48 C52 -179.6(4) . . . . ?
C44 C43 C48 C47 1.9(5) . . . . ?
N4 C43 C48 C47 -178.8(3) . . . . ?
C44 C43 C48 C52 -179.5(3) . . . . ?
N4 C43 C48 C52 -0.2(4) . . . . ?
C43 C44 C49 C51 -144.1(3) . . . . ?
C45 C44 C49 C51 37.5(5) . . . . ?
C43 C44 C49 C50 91.5(4) . . . . ?
C45 C44 C49 C50 -86.9(4) . . . . ?
C47 C48 C52 C54 -55.7(5) . . . . ?
C43 C48 C52 C54 125.8(4) . . . . ?
C47 C48 C52 C53 69.1(4) . . . . ?
C43 C48 C52 C53 -109.5(4) . . . . ?
