#------------------------------------------------------------------------------
#$Date: 2020-07-04 04:48:15 +0300 (Sat, 04 Jul 2020) $
#$Revision: 253725 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/50/4135064.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_4135064
loop_
_publ_author_name
'Somerville, Rosie J.'
'Odena, Carlota'
'Obst, Marc F.'
'Hazari, Nilay'
'Hopmann, Kathrin H.'
'Martin, Ruben'
_publ_section_title
;
 Ni(I)-Alkyl Complexes Bearing Phenanthroline Ligands: Experimental
 Evidence for CO₂ Insertion at Ni(I) Centers.
;
_journal_issue                   25
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10936
_journal_page_last               10941
_journal_paper_doi               10.1021/jacs.0c04695
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         'C30 H28 Cl N2 Ni'
_chemical_formula_sum            'C30 H28 Cl N2 Ni'
_chemical_formula_weight         510.70
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     SHELXT
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                113.701(7)
_cell_angle_beta                 90.846(7)
_cell_angle_gamma                114.996(8)
_cell_formula_units_Z            8
_cell_length_a                   18.0288(15)
_cell_length_b                   18.5080(14)
_cell_length_c                   22.4157(15)
_cell_measurement_reflns_used    10293
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      26.9570
_cell_measurement_theta_min      2.9420
_cell_volume                     6051.7(10)
_computing_cell_refinement       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 5.8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Dectris Pilatus 3R'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1214
_diffrn_reflns_av_unetI/netI     0.0951
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            116021
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.725
_diffrn_source                   'microfocus rotating anode'
_exptl_absorpt_coefficient_mu    0.747
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.39.16b (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_description       Block
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1249
_refine_ls_number_reflns         27570
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0465P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1163
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18198
_reflns_number_total             27570
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c04695_si_001.cif
_cod_data_source_block           007c-18081
_cod_depositor_comments
'Adding full bibliography for 4135064--4135066.cif.'
_cod_original_cell_volume        6051.7(9)
_cod_database_code               4135064
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.865
_shelx_estimated_absorpt_t_max   0.950
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.96869(2) 0.67158(2) 0.80919(2) 0.02310(7) Uani 1 1 d . . . . .
Cl1 Cl 0.90826(4) 0.57667(4) 0.84467(3) 0.02919(13) Uani 1 1 d . . . . .
N1 N 1.07507(12) 0.72971(13) 0.78858(10) 0.0261(4) Uani 1 1 d . . . . .
N2 N 0.93976(11) 0.74369(12) 0.78063(9) 0.0219(4) Uani 1 1 d . . . . .
C1 C 1.14463(15) 0.72224(16) 0.79561(13) 0.0317(6) Uani 1 1 d . . . . .
C2 C 1.21611(16) 0.77033(18) 0.77799(14) 0.0381(6) Uani 1 1 d . . . . .
H2 H 1.2652 0.7645 0.7841 0.046 Uiso 1 1 calc R U . . .
C3 C 1.21678(15) 0.82519(17) 0.75229(13) 0.0336(6) Uani 1 1 d . . . . .
H3 H 1.2655 0.8570 0.7396 0.040 Uiso 1 1 calc R U . . .
C4 C 1.14506(15) 0.83444(16) 0.74467(12) 0.0286(5) Uani 1 1 d . . . . .
C5 C 1.13813(15) 0.89182(16) 0.72031(13) 0.0310(6) Uani 1 1 d . . . . .
H5 H 1.1838 0.9244 0.7055 0.037 Uiso 1 1 calc R U . . .
C6 C 1.06833(16) 0.90087(16) 0.71783(13) 0.0313(6) Uani 1 1 d . . . . .
H6 H 1.0659 0.9406 0.7021 0.038 Uiso 1 1 calc R U . . .
C7 C 0.99834(15) 0.85227(15) 0.73818(12) 0.0263(5) Uani 1 1 d . . . . .
C8 C 0.92363(15) 0.85849(16) 0.73740(12) 0.0289(5) Uani 1 1 d . . . . .
H8 H 0.9174 0.8979 0.7232 0.035 Uiso 1 1 calc R U . . .
C9 C 0.85990(15) 0.80709(16) 0.75739(12) 0.0263(5) Uani 1 1 d . . . . .
H9 H 0.8087 0.8103 0.7565 0.032 Uiso 1 1 calc R U . . .
C10 C 0.86901(14) 0.74987(14) 0.77910(11) 0.0218(5) Uani 1 1 d . . . . .
C11 C 1.00230(14) 0.79423(15) 0.76034(11) 0.0221(5) Uani 1 1 d . . . . .
C12 C 1.07685(14) 0.78554(15) 0.76406(12) 0.0248(5) Uani 1 1 d . . . . .
C13 C 1.14296(15) 0.66062(17) 0.82260(15) 0.0347(6) Uani 1 1 d . . . . .
C14 C 1.16987(15) 0.69275(18) 0.89012(16) 0.0393(7) Uani 1 1 d . . . . .
C15 C 1.17278(16) 0.6357(2) 0.91397(17) 0.0475(8) Uani 1 1 d . . . . .
H15 H 1.1911 0.6575 0.9606 0.057 Uiso 1 1 calc R U . . .
C16 C 1.14973(18) 0.5480(2) 0.8717(2) 0.0501(9) Uani 1 1 d . . . . .
C17 C 1.1212(2) 0.5177(2) 0.8055(2) 0.0586(10) Uani 1 1 d . . . . .
H17 H 1.1036 0.4567 0.7762 0.070 Uiso 1 1 calc R U . . .
C18 C 1.1165(2) 0.5721(2) 0.77911(17) 0.0487(8) Uani 1 1 d . . . . .
C19 C 1.1947(2) 0.7867(2) 0.93784(18) 0.0613(9) Uani 1 1 d . . . . .
H19A H 1.2368 0.8269 0.9233 0.092 Uiso 1 1 calc R U . . .
H19B H 1.2184 0.7988 0.9825 0.092 Uiso 1 1 calc R U . . .
H19C H 1.1453 0.7965 0.9393 0.092 Uiso 1 1 calc R U . . .
C20 C 1.1547(2) 0.4872(2) 0.8979(2) 0.0670(11) Uani 1 1 d . . . . .
H20A H 1.2056 0.5199 0.9332 0.101 Uiso 1 1 calc R U . . .
H20B H 1.1563 0.4363 0.8615 0.101 Uiso 1 1 calc R U . . .
H20C H 1.1053 0.4657 0.9162 0.101 Uiso 1 1 calc R U . . .
C21 C 1.0829(3) 0.5365(2) 0.7066(2) 0.0801(12) Uani 1 1 d . . . . .
H21A H 1.0323 0.5427 0.7006 0.120 Uiso 1 1 calc R U . . .
H21B H 1.0689 0.4733 0.6834 0.120 Uiso 1 1 calc R U . . .
H21C H 1.1253 0.5700 0.6880 0.120 Uiso 1 1 calc R U . . .
C22 C 0.80251(13) 0.69436(15) 0.80230(11) 0.0219(5) Uani 1 1 d . . . . .
C23 C 0.80457(16) 0.72483(16) 0.86999(12) 0.0295(5) Uani 1 1 d . . . . .
C24 C 0.74209(17) 0.67219(18) 0.89080(14) 0.0363(6) Uani 1 1 d . . . . .
H24 H 0.7423 0.6935 0.9371 0.044 Uiso 1 1 calc R U . . .
C25 C 0.67991(17) 0.59034(19) 0.84688(15) 0.0387(7) Uani 1 1 d . . . . .
C26 C 0.67979(15) 0.56052(18) 0.78032(15) 0.0376(6) Uani 1 1 d . . . . .
H26 H 0.6371 0.5031 0.7495 0.045 Uiso 1 1 calc R U . . .
C27 C 0.74039(15) 0.61179(16) 0.75639(13) 0.0293(5) Uani 1 1 d . . . . .
C28 C 0.87359(18) 0.81296(18) 0.91926(13) 0.0399(6) Uani 1 1 d . . . . .
H28A H 0.9278 0.8141 0.9137 0.060 Uiso 1 1 calc R U . . .
H28B H 0.8672 0.8221 0.9647 0.060 Uiso 1 1 calc R U . . .
H28C H 0.8711 0.8606 0.9118 0.060 Uiso 1 1 calc R U . . .
C29 C 0.6137(2) 0.5341(2) 0.87081(19) 0.0602(10) Uani 1 1 d . . . . .
H29A H 0.6395 0.5184 0.8993 0.090 Uiso 1 1 calc R U . . .
H29B H 0.5727 0.4795 0.8324 0.090 Uiso 1 1 calc R U . . .
H29C H 0.5855 0.5674 0.8966 0.090 Uiso 1 1 calc R U . . .
C30 C 0.73785(19) 0.57746(18) 0.68371(14) 0.0455(7) Uani 1 1 d . . . . .
H30A H 0.7264 0.6142 0.6672 0.068 Uiso 1 1 calc R U . . .
H30B H 0.6934 0.5155 0.6601 0.068 Uiso 1 1 calc R U . . .
H30C H 0.7920 0.5800 0.6758 0.068 Uiso 1 1 calc R U . . .
Ni2 Ni 0.44375(2) 0.77374(2) 0.72372(2) 0.02235(7) Uani 1 1 d . . . . .
Cl2 Cl 0.43337(4) 0.88835(4) 0.78630(3) 0.03481(15) Uani 1 1 d . . . . .
N3 N 0.47439(11) 0.68838(12) 0.73142(9) 0.0216(4) Uani 1 1 d . . . . .
N4 N 0.41914(11) 0.69736(12) 0.62871(9) 0.0226(4) Uani 1 1 d . . . . .
C31 C 0.50205(14) 0.68602(16) 0.78531(12) 0.0245(5) Uani 1 1 d . . . . .
C32 C 0.51235(15) 0.61349(17) 0.78051(13) 0.0309(6) Uani 1 1 d . . . . .
H32 H 0.5309 0.6126 0.8200 0.037 Uiso 1 1 calc R U . . .
C33 C 0.49627(15) 0.54427(16) 0.72028(13) 0.0297(5) Uani 1 1 d . . . . .
H33 H 0.5025 0.4946 0.7173 0.036 Uiso 1 1 calc R U . . .
C34 C 0.47054(14) 0.54692(15) 0.66292(12) 0.0251(5) Uani 1 1 d . . . . .
C35 C 0.45387(15) 0.47951(16) 0.59714(13) 0.0290(5) Uani 1 1 d . . . . .
H35 H 0.4597 0.4284 0.5907 0.035 Uiso 1 1 calc R U . . .
C36 C 0.43006(15) 0.48721(16) 0.54423(13) 0.0297(5) Uani 1 1 d . . . . .
H36 H 0.4202 0.4417 0.5006 0.036 Uiso 1 1 calc R U . . .
C37 C 0.41921(14) 0.56138(15) 0.55139(12) 0.0264(5) Uani 1 1 d . . . . .
C38 C 0.39664(15) 0.57463(17) 0.49827(12) 0.0319(6) Uani 1 1 d . . . . .
H38 H 0.3899 0.5339 0.4535 0.038 Uiso 1 1 calc R U . . .
C39 C 0.38454(16) 0.64608(17) 0.51152(13) 0.0329(6) Uani 1 1 d . . . . .
H39 H 0.3698 0.6561 0.4758 0.039 Uiso 1 1 calc R U . . .
C40 C 0.39355(14) 0.70544(15) 0.57724(12) 0.0254(5) Uani 1 1 d . . . . .
C41 C 0.43179(13) 0.62611(15) 0.61507(12) 0.0229(5) Uani 1 1 d . . . . .
C42 C 0.45976(13) 0.62034(15) 0.67142(11) 0.0221(5) Uani 1 1 d . . . . .
C43 C 0.52409(14) 0.76362(16) 0.85067(12) 0.0257(5) Uani 1 1 d . . . . .
C44 C 0.60734(15) 0.82629(17) 0.87831(12) 0.0298(5) Uani 1 1 d . . . . .
C45 C 0.62770(17) 0.89761(18) 0.94011(13) 0.0366(6) Uani 1 1 d . . . . .
H45 H 0.6849 0.9411 0.9591 0.044 Uiso 1 1 calc R U . . .
C46 C 0.56788(19) 0.90772(18) 0.97512(13) 0.0390(6) Uani 1 1 d . . . . .
C47 C 0.48516(18) 0.84464(19) 0.94560(14) 0.0397(7) Uani 1 1 d . . . . .
H47 H 0.4429 0.8517 0.9684 0.048 Uiso 1 1 calc R U . . .
C48 C 0.46196(16) 0.77269(17) 0.88493(13) 0.0326(6) Uani 1 1 d . . . . .
C49 C 0.67430(16) 0.81820(19) 0.84200(15) 0.0423(7) Uani 1 1 d . . . . .
H49A H 0.6772 0.7643 0.8368 0.063 Uiso 1 1 calc R U . . .
H49B H 0.7285 0.8708 0.8675 0.063 Uiso 1 1 calc R U . . .
H49C H 0.6613 0.8142 0.7978 0.063 Uiso 1 1 calc R U . . .
C50 C 0.5916(2) 0.9848(2) 1.04229(15) 0.0591(9) Uani 1 1 d . . . . .
H50A H 0.6414 0.9942 1.0689 0.089 Uiso 1 1 calc R U . . .
H50B H 0.5451 0.9722 1.0650 0.089 Uiso 1 1 calc R U . . .
H50C H 0.6040 1.0386 1.0372 0.089 Uiso 1 1 calc R U . . .
C51 C 0.37223(17) 0.7046(2) 0.85477(16) 0.0483(8) Uani 1 1 d . . . . .
H51A H 0.3554 0.7012 0.8116 0.072 Uiso 1 1 calc R U . . .
H51B H 0.3371 0.7215 0.8847 0.072 Uiso 1 1 calc R U . . .
H51C H 0.3652 0.6462 0.8482 0.072 Uiso 1 1 calc R U . . .
C52 C 0.37008(15) 0.77726(16) 0.59077(12) 0.0263(5) Uani 1 1 d . . . . .
C53 C 0.42710(15) 0.85831(17) 0.59496(12) 0.0311(5) Uani 1 1 d . . . . .
C54 C 0.39993(16) 0.91995(16) 0.60109(12) 0.0311(5) Uani 1 1 d . . . . .
H54 H 0.4390 0.9766 0.6051 0.037 Uiso 1 1 calc R U . . .
C55 C 0.31802(17) 0.90123(17) 0.60152(12) 0.0309(6) Uani 1 1 d . . . . .
C56 C 0.26317(17) 0.82121(17) 0.59902(13) 0.0334(6) Uani 1 1 d . . . . .
H56 H 0.2065 0.8084 0.6003 0.040 Uiso 1 1 calc R U . . .
C57 C 0.28817(16) 0.75857(16) 0.59462(12) 0.0296(5) Uani 1 1 d . . . . .
C58 C 0.51568(17) 0.8786(2) 0.59211(18) 0.0530(8) Uani 1 1 d . . . . .
H58A H 0.5398 0.8698 0.6265 0.079 Uiso 1 1 calc R U . . .
H58B H 0.5481 0.9407 0.6000 0.079 Uiso 1 1 calc R U . . .
H58C H 0.5175 0.8387 0.5479 0.079 Uiso 1 1 calc R U . . .
C59 C 0.28881(18) 0.96602(18) 0.60240(14) 0.0395(6) Uani 1 1 d . . . . .
H59A H 0.2719 0.9890 0.6445 0.059 Uiso 1 1 calc R U . . .
H59B H 0.2409 0.9359 0.5649 0.059 Uiso 1 1 calc R U . . .
H59C H 0.3345 1.0157 0.5984 0.059 Uiso 1 1 calc R U . . .
C60 C 0.22786(17) 0.67317(18) 0.59400(15) 0.0407(7) Uani 1 1 d . . . . .
H60A H 0.2248 0.6230 0.5538 0.061 Uiso 1 1 calc R U . . .
H60B H 0.1722 0.6700 0.5940 0.061 Uiso 1 1 calc R U . . .
H60C H 0.2468 0.6702 0.6338 0.061 Uiso 1 1 calc R U . . .
Ni3 Ni 0.47514(2) 0.27714(2) 0.68384(2) 0.02263(7) Uani 1 1 d . . . . .
Cl3 Cl 0.52810(4) 0.34558(4) 0.62619(3) 0.02997(13) Uani 1 1 d . . . . .
N5 N 0.51017(11) 0.20900(12) 0.71330(9) 0.0217(4) Uani 1 1 d . . . . .
N6 N 0.37885(11) 0.23382(12) 0.72126(10) 0.0242(4) Uani 1 1 d . . . . .
C61 C 0.57751(14) 0.19691(15) 0.70642(11) 0.0236(5) Uani 1 1 d . . . . .
C62 C 0.58906(15) 0.13988(16) 0.72693(12) 0.0281(5) Uani 1 1 d . . . . .
H62 H 0.6377 0.1321 0.7213 0.034 Uiso 1 1 calc R U . . .
C63 C 0.53207(16) 0.09535(16) 0.75474(12) 0.0307(5) Uani 1 1 d . . . . .
H63 H 0.5400 0.0560 0.7680 0.037 Uiso 1 1 calc R U . . .
C64 C 0.46123(15) 0.10872(16) 0.76343(12) 0.0276(5) Uani 1 1 d . . . . .
C65 C 0.39766(17) 0.06648(17) 0.79198(13) 0.0346(6) Uani 1 1 d . . . . .
H65 H 0.4030 0.0282 0.8081 0.041 Uiso 1 1 calc R U . . .
C66 C 0.32982(17) 0.07989(17) 0.79663(13) 0.0362(6) Uani 1 1 d . . . . .
H66 H 0.2885 0.0519 0.8169 0.043 Uiso 1 1 calc R U . . .
C67 C 0.31865(16) 0.13485(16) 0.77195(13) 0.0310(6) Uani 1 1 d . . . . .
C68 C 0.24712(16) 0.14562(17) 0.76997(13) 0.0359(6) Uani 1 1 d . . . . .
H68 H 0.2012 0.1154 0.7859 0.043 Uiso 1 1 calc R U . . .
C69 C 0.24401(16) 0.19981(17) 0.74504(14) 0.0355(6) Uani 1 1 d . . . . .
H69 H 0.1953 0.2075 0.7435 0.043 Uiso 1 1 calc R U . . .
C70 C 0.31055(14) 0.24470(15) 0.72145(13) 0.0293(5) Uani 1 1 d . . . . .
C71 C 0.38173(14) 0.17924(15) 0.74569(12) 0.0248(5) Uani 1 1 d . . . . .
C72 C 0.45343(14) 0.16549(15) 0.74153(11) 0.0237(5) Uani 1 1 d . . . . .
C73 C 0.63913(13) 0.24755(15) 0.67704(11) 0.0225(5) Uani 1 1 d . . . . .
C74 C 0.63923(14) 0.20766(15) 0.61021(12) 0.0259(5) Uani 1 1 d . . . . .
C75 C 0.69557(15) 0.25708(17) 0.58410(12) 0.0292(5) Uani 1 1 d . . . . .
H75 H 0.6963 0.2296 0.5382 0.035 Uiso 1 1 calc R U . . .
C76 C 0.75123(14) 0.34591(17) 0.62300(12) 0.0287(5) Uani 1 1 d . . . . .
C77 C 0.74914(14) 0.38489(16) 0.68946(12) 0.0285(5) Uani 1 1 d . . . . .
H77 H 0.7862 0.4465 0.7165 0.034 Uiso 1 1 calc R U . . .
C78 C 0.69470(14) 0.33655(16) 0.71747(12) 0.0251(5) Uani 1 1 d . . . . .
C79 C 0.57668(17) 0.11281(17) 0.56631(13) 0.0366(6) Uani 1 1 d . . . . .
H79A H 0.5770 0.0754 0.5871 0.055 Uiso 1 1 calc R U . . .
H79B H 0.5914 0.0926 0.5228 0.055 Uiso 1 1 calc R U . . .
H79C H 0.5206 0.1082 0.5602 0.055 Uiso 1 1 calc R U . . .
C80 C 0.81094(17) 0.39971(19) 0.59360(14) 0.0417(7) Uani 1 1 d . . . . .
H80A H 0.8184 0.3597 0.5523 0.063 Uiso 1 1 calc R U . . .
H80B H 0.8652 0.4403 0.6255 0.063 Uiso 1 1 calc R U . . .
H80C H 0.7884 0.4344 0.5837 0.063 Uiso 1 1 calc R U . . .
C81 C 0.69640(16) 0.37925(17) 0.79005(13) 0.0345(6) Uani 1 1 d . . . . .
H81A H 0.6408 0.3736 0.7959 0.052 Uiso 1 1 calc R U . . .
H81B H 0.7378 0.4426 0.8100 0.052 Uiso 1 1 calc R U . . .
H81C H 0.7118 0.3497 0.8120 0.052 Uiso 1 1 calc R U . . .
C82 C 0.30376(14) 0.30437(16) 0.69584(15) 0.0350(6) Uani 1 1 d . . . . .
C83 C 0.29046(15) 0.27968(19) 0.62782(16) 0.0407(7) Uani 1 1 d . . . . .
C84 C 0.27370(16) 0.3315(2) 0.60556(19) 0.0542(9) Uani 1 1 d . . . . .
H84 H 0.2647 0.3148 0.5591 0.065 Uiso 1 1 calc R U . . .
C85 C 0.26965(18) 0.4058(2) 0.6482(2) 0.0622(10) Uani 1 1 d . . . . .
C86 C 0.28578(18) 0.43210(19) 0.7151(2) 0.0629(11) Uani 1 1 d . . . . .
H86 H 0.2849 0.4854 0.7449 0.076 Uiso 1 1 calc R U . . .
C87 C 0.30368(17) 0.38225(18) 0.74124(18) 0.0483(8) Uani 1 1 d . . . . .
C88 C 0.29335(18) 0.1994(2) 0.57826(15) 0.0489(7) Uani 1 1 d . . . . .
H88A H 0.3504 0.2157 0.5707 0.073 Uiso 1 1 calc R U . . .
H88B H 0.2541 0.1745 0.5361 0.073 Uiso 1 1 calc R U . . .
H88C H 0.2775 0.1548 0.5951 0.073 Uiso 1 1 calc R U . . .
C89 C 0.2460(2) 0.4593(3) 0.6234(3) 0.1002(17) Uani 1 1 d . . . . .
H89A H 0.2761 0.4673 0.5887 0.150 Uiso 1 1 calc R U . . .
H89B H 0.2611 0.5178 0.6606 0.150 Uiso 1 1 calc R U . . .
H89C H 0.1854 0.4275 0.6048 0.150 Uiso 1 1 calc R U . . .
C90 C 0.3231(2) 0.4125(2) 0.8145(2) 0.0707(12) Uani 1 1 d . . . . .
H90A H 0.2753 0.3748 0.8268 0.106 Uiso 1 1 calc R U . . .
H90B H 0.3340 0.4747 0.8383 0.106 Uiso 1 1 calc R U . . .
H90C H 0.3729 0.4080 0.8267 0.106 Uiso 1 1 calc R U . . .
Ni4 Ni -0.01401(2) 0.16226(2) 0.77461(2) 0.02286(7) Uani 1 1 d . . . . .
Cl4 Cl 0.02135(4) 0.06603(4) 0.71511(3) 0.03321(14) Uani 1 1 d . . . . .
N7 N -0.01015(12) 0.22804(12) 0.86814(9) 0.0237(4) Uani 1 1 d . . . . .
N8 N -0.05951(11) 0.23456(12) 0.76186(9) 0.0212(4) Uani 1 1 d . . . . .
C022 C -0.15896(15) 0.04574(16) 0.53636(12) 0.0298(5) Uani 1 1 d . . . . .
H022 H -0.2106 -0.0033 0.5078 0.036 Uiso 1 1 calc R U . . .
C91 C -0.08356(13) 0.23642(15) 0.70657(11) 0.0225(5) Uani 1 1 d . . . . .
C92 C -0.10910(15) 0.29846(16) 0.70902(12) 0.0285(5) Uani 1 1 d . . . . .
H92 H -0.1251 0.2990 0.6687 0.034 Uiso 1 1 calc R U . . .
C93 C -0.11152(15) 0.35819(16) 0.76792(12) 0.0290(5) Uani 1 1 d . . . . .
H93 H -0.1281 0.4010 0.7691 0.035 Uiso 1 1 calc R U . . .
C94 C -0.08935(14) 0.35594(15) 0.82681(12) 0.0259(5) Uani 1 1 d . . . . .
C95 C -0.09423(15) 0.41119(15) 0.89042(12) 0.0292(5) Uani 1 1 d . . . . .
H95 H -0.1123 0.4541 0.8948 0.035 Uiso 1 1 calc R U . . .
C96 C -0.07364(15) 0.40385(15) 0.94476(12) 0.0289(5) Uani 1 1 d . . . . .
H96 H -0.0789 0.4405 0.9869 0.035 Uiso 1 1 calc R U . . .
C97 C -0.04417(14) 0.34231(15) 0.94030(12) 0.0268(5) Uani 1 1 d . . . . .
C98 C -0.01700(15) 0.33504(16) 0.99522(12) 0.0300(5) Uani 1 1 d . . . . .
H98 H -0.0193 0.3708 1.0389 0.036 Uiso 1 1 calc R U . . .
C99 C 0.01262(16) 0.27619(16) 0.98510(12) 0.0314(5) Uani 1 1 d . . . . .
H99 H 0.0316 0.2709 1.0222 0.038 Uiso 1 1 calc R U . . .
C100 C 0.01586(15) 0.22333(15) 0.92148(12) 0.0266(5) Uani 1 1 d . . . . .
C101 C -0.03885(14) 0.28791(14) 0.87814(11) 0.0232(5) Uani 1 1 d . . . . .
C102 C -0.06349(13) 0.29278(14) 0.82052(12) 0.0227(5) Uani 1 1 d . . . . .
C103 C 0.05146(15) 0.16158(16) 0.91182(12) 0.0281(5) Uani 1 1 d . . . . .
C104 C 0.00112(16) 0.07701(17) 0.90526(14) 0.0385(6) Uani 1 1 d . . . . .
C105 C 0.03878(18) 0.02494(17) 0.90433(14) 0.0404(7) Uani 1 1 d . . . . .
H105 H 0.0050 -0.0331 0.9004 0.048 Uiso 1 1 calc R U . . .
C106 C 0.12277(17) 0.05479(17) 0.90894(12) 0.0331(6) Uani 1 1 d . . . . .
C107 C 0.17034(17) 0.13740(18) 0.91294(13) 0.0349(6) Uani 1 1 d . . . . .
H107 H 0.2287 0.1577 0.9144 0.042 Uiso 1 1 calc R U . . .
C108 C 0.13633(16) 0.19215(17) 0.91488(12) 0.0316(6) Uani 1 1 d . . . . .
C109 C -0.09010(19) 0.0432(2) 0.8994(2) 0.0751(12) Uani 1 1 d . . . . .
H10A H -0.1008 0.0811 0.9399 0.113 Uiso 1 1 calc R U . . .
H10B H -0.1157 -0.0182 0.8939 0.113 Uiso 1 1 calc R U . . .
H10C H -0.1145 0.0441 0.8605 0.113 Uiso 1 1 calc R U . . .
C110 C 0.16221(19) -0.00087(19) 0.91174(14) 0.0432(7) Uani 1 1 d . . . . .
H11A H 0.1206 -0.0530 0.9157 0.065 Uiso 1 1 calc R U . . .
H11B H 0.2095 0.0348 0.9505 0.065 Uiso 1 1 calc R U . . .
H11C H 0.1823 -0.0208 0.8708 0.065 Uiso 1 1 calc R U . . .
C111 C 0.18988(18) 0.2824(2) 0.92017(17) 0.0489(8) Uani 1 1 d . . . . .
H11D H 0.1689 0.2866 0.8817 0.073 Uiso 1 1 calc R U . . .
H11E H 0.2478 0.2924 0.9208 0.073 Uiso 1 1 calc R U . . .
H11F H 0.1882 0.3277 0.9615 0.073 Uiso 1 1 calc R U . . .
C112 C -0.08281(14) 0.17155(15) 0.64142(11) 0.0228(5) Uani 1 1 d . . . . .
C113 C -0.00854(14) 0.18442(16) 0.62026(12) 0.0280(5) Uani 1 1 d . . . . .
C114 C -0.01178(16) 0.12793(17) 0.55663(13) 0.0340(6) Uani 1 1 d . . . . .
H114 H 0.0392 0.1366 0.5421 0.041 Uiso 1 1 calc R U . . .
C115 C -0.08542(17) 0.05972(18) 0.51334(13) 0.0347(6) Uani 1 1 d . . . . .
C116 C -0.15862(14) 0.10105(15) 0.59935(12) 0.0248(5) Uani 1 1 d . . . . .
C117 C 0.07334(15) 0.25928(18) 0.66497(14) 0.0398(6) Uani 1 1 d . . . . .
H11G H 0.0739 0.3163 0.6753 0.060 Uiso 1 1 calc R U . . .
H11H H 0.1189 0.2561 0.6426 0.060 Uiso 1 1 calc R U . . .
H11I H 0.0811 0.2548 0.7065 0.060 Uiso 1 1 calc R U . . .
C118 C -0.0882(2) 0.0024(2) 0.44256(14) 0.0509(8) Uani 1 1 d . . . . .
H11J H -0.1266 -0.0603 0.4304 0.076 Uiso 1 1 calc R U . . .
H11K H -0.0318 0.0094 0.4382 0.076 Uiso 1 1 calc R U . . .
H11L H -0.1079 0.0205 0.4127 0.076 Uiso 1 1 calc R U . . .
C119 C -0.23939(15) 0.08523(17) 0.62221(14) 0.0357(6) Uani 1 1 d . . . . .
H11M H -0.2514 0.1344 0.6286 0.054 Uiso 1 1 calc R U . . .
H11N H -0.2344 0.0820 0.6646 0.054 Uiso 1 1 calc R U . . .
H11O H -0.2851 0.0289 0.5884 0.054 Uiso 1 1 calc R U . . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ni1 N1 83.44(8) . . ?
N2 Ni1 Cl1 136.32(6) . . ?
N1 Ni1 Cl1 140.24(6) . . ?
C1 N1 C12 117.33(19) . . ?
C1 N1 Ni1 129.48(16) . . ?
C12 N1 Ni1 113.19(14) . . ?
C10 N2 C11 117.97(18) . . ?
C10 N2 Ni1 129.13(15) . . ?
C11 N2 Ni1 112.90(13) . . ?
N1 C1 C2 121.2(2) . . ?
N1 C1 C13 117.5(2) . . ?
C2 C1 C13 121.3(2) . . ?
C3 C2 C1 121.0(2) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 118.9(2) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C12 C4 C3 116.8(2) . . ?
C12 C4 C5 118.4(2) . . ?
C3 C4 C5 124.7(2) . . ?
C6 C5 C4 121.3(2) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 121.1(2) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C11 C7 C8 116.6(2) . . ?
C11 C7 C6 118.9(2) . . ?
C8 C7 C6 124.4(2) . . ?
C9 C8 C7 119.0(2) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C8 C9 C10 120.8(2) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
N2 C10 C9 121.0(2) . . ?
N2 C10 C22 116.37(18) . . ?
C9 C10 C22 122.66(19) . . ?
N2 C11 C7 124.7(2) . . ?
N2 C11 C12 115.25(19) . . ?
C7 C11 C12 120.1(2) . . ?
N1 C12 C4 124.7(2) . . ?
N1 C12 C11 115.2(2) . . ?
C4 C12 C11 120.1(2) . . ?
C14 C13 C18 121.0(2) . . ?
C14 C13 C1 119.7(2) . . ?
C18 C13 C1 119.2(3) . . ?
C13 C14 C15 119.0(3) . . ?
C13 C14 C19 121.6(2) . . ?
C15 C14 C19 119.4(3) . . ?
C16 C15 C14 121.3(3) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C17 C16 C15 118.2(3) . . ?
C17 C16 C20 120.9(3) . . ?
C15 C16 C20 120.9(3) . . ?
C16 C17 C18 122.6(3) . . ?
C16 C17 H17 118.7 . . ?
C18 C17 H17 118.7 . . ?
C13 C18 C17 117.7(3) . . ?
C13 C18 C21 120.9(3) . . ?
C17 C18 C21 121.4(3) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 121.0(2) . . ?
C27 C22 C10 119.5(2) . . ?
C23 C22 C10 119.5(2) . . ?
C24 C23 C22 118.7(2) . . ?
C24 C23 C28 120.8(2) . . ?
C22 C23 C28 120.5(2) . . ?
C25 C24 C23 121.8(3) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C24 C25 C26 118.7(2) . . ?
C24 C25 C29 120.8(3) . . ?
C26 C25 C29 120.6(3) . . ?
C25 C26 C27 121.9(3) . . ?
C25 C26 H26 119.0 . . ?
C27 C26 H26 119.0 . . ?
C22 C27 C26 117.9(2) . . ?
C22 C27 C30 121.8(2) . . ?
C26 C27 C30 120.4(2) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N4 Ni2 N3 83.62(7) . . ?
N4 Ni2 Cl2 137.22(5) . . ?
N3 Ni2 Cl2 139.04(6) . . ?
C31 N3 C42 118.07(18) . . ?
C31 N3 Ni2 129.98(15) . . ?
C42 N3 Ni2 111.85(14) . . ?
C40 N4 C41 117.14(19) . . ?
C40 N4 Ni2 130.20(15) . . ?
C41 N4 Ni2 112.65(15) . . ?
N3 C31 C32 121.2(2) . . ?
N3 C31 C43 118.12(19) . . ?
C32 C31 C43 120.7(2) . . ?
C33 C32 C31 120.8(2) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 119.1(2) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
C33 C34 C42 117.1(2) . . ?
C33 C34 C35 124.2(2) . . ?
C42 C34 C35 118.8(2) . . ?
C36 C35 C34 120.7(2) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C37 121.7(2) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 H36 119.1 . . ?
C41 C37 C38 116.8(2) . . ?
C41 C37 C36 118.6(2) . . ?
C38 C37 C36 124.6(2) . . ?
C39 C38 C37 119.0(2) . . ?
C39 C38 H38 120.5 . . ?
C37 C38 H38 120.5 . . ?
C38 C39 C40 120.6(2) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
N4 C40 C39 121.8(2) . . ?
N4 C40 C52 118.1(2) . . ?
C39 C40 C52 119.9(2) . . ?
N4 C41 C37 124.4(2) . . ?
N4 C41 C42 115.4(2) . . ?
C37 C41 C42 120.2(2) . . ?
N3 C42 C34 123.7(2) . . ?
N3 C42 C41 116.36(19) . . ?
C34 C42 C41 119.9(2) . . ?
C44 C43 C48 120.4(2) . . ?
C44 C43 C31 119.00(19) . . ?
C48 C43 C31 120.6(2) . . ?
C45 C44 C43 118.7(2) . . ?
C45 C44 C49 120.3(2) . . ?
C43 C44 C49 121.0(2) . . ?
C46 C45 C44 122.1(3) . . ?
C46 C45 H45 119.0 . . ?
C44 C45 H45 119.0 . . ?
C45 C46 C47 117.7(3) . . ?
C45 C46 C50 121.1(3) . . ?
C47 C46 C50 121.2(3) . . ?
C48 C47 C46 122.4(2) . . ?
C48 C47 H47 118.8 . . ?
C46 C47 H47 118.8 . . ?
C47 C48 C43 118.7(2) . . ?
C47 C48 C51 121.3(2) . . ?
C43 C48 C51 120.0(2) . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C50 H50A 109.5 . . ?
C46 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C46 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 C57 121.1(2) . . ?
C53 C52 C40 120.7(2) . . ?
C57 C52 C40 118.1(2) . . ?
C52 C53 C54 118.5(2) . . ?
C52 C53 C58 120.8(2) . . ?
C54 C53 C58 120.7(2) . . ?
C55 C54 C53 121.5(2) . . ?
C55 C54 H54 119.3 . . ?
C53 C54 H54 119.3 . . ?
C56 C55 C54 118.8(2) . . ?
C56 C55 C59 120.8(2) . . ?
C54 C55 C59 120.3(2) . . ?
C55 C56 C57 121.6(2) . . ?
C55 C56 H56 119.2 . . ?
C57 C56 H56 119.2 . . ?
C52 C57 C56 118.4(2) . . ?
C52 C57 C60 121.1(2) . . ?
C56 C57 C60 120.5(2) . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C59 H59A 109.5 . . ?
C55 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C55 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N5 Ni3 N6 83.83(8) . . ?
N5 Ni3 Cl3 130.33(5) . . ?
N6 Ni3 Cl3 145.34(6) . . ?
C61 N5 C72 118.32(19) . . ?
C61 N5 Ni3 129.25(15) . . ?
C72 N5 Ni3 112.33(14) . . ?
C70 N6 C71 117.56(19) . . ?
C70 N6 Ni3 130.04(16) . . ?
C71 N6 Ni3 112.18(14) . . ?
N5 C61 C62 120.9(2) . . ?
N5 C61 C73 116.64(19) . . ?
C62 C61 C73 122.48(19) . . ?
C63 C62 C61 121.2(2) . . ?
C63 C62 H62 119.4 . . ?
C61 C62 H62 119.4 . . ?
C62 C63 C64 118.6(2) . . ?
C62 C63 H63 120.7 . . ?
C64 C63 H63 120.7 . . ?
C72 C64 C63 117.2(2) . . ?
C72 C64 C65 118.9(2) . . ?
C63 C64 C65 123.9(2) . . ?
C66 C65 C64 120.8(2) . . ?
C66 C65 H65 119.6 . . ?
C64 C65 H65 119.6 . . ?
C65 C66 C67 121.4(2) . . ?
C65 C66 H66 119.3 . . ?
C67 C66 H66 119.3 . . ?
C68 C67 C71 116.9(2) . . ?
C68 C67 C66 124.4(2) . . ?
C71 C67 C66 118.7(2) . . ?
C69 C68 C67 118.7(2) . . ?
C69 C68 H68 120.6 . . ?
C67 C68 H68 120.6 . . ?
C68 C69 C70 121.5(2) . . ?
C68 C69 H69 119.2 . . ?
C70 C69 H69 119.2 . . ?
N6 C70 C69 120.9(2) . . ?
N6 C70 C82 120.3(2) . . ?
C69 C70 C82 118.8(2) . . ?
N6 C71 C67 124.3(2) . . ?
N6 C71 C72 116.08(19) . . ?
C67 C71 C72 119.6(2) . . ?
N5 C72 C64 123.9(2) . . ?
N5 C72 C71 115.53(19) . . ?
C64 C72 C71 120.6(2) . . ?
C74 C73 C78 120.8(2) . . ?
C74 C73 C61 120.6(2) . . ?
C78 C73 C61 118.6(2) . . ?
C75 C74 C73 119.1(2) . . ?
C75 C74 C79 120.3(2) . . ?
C73 C74 C79 120.5(2) . . ?
C74 C75 C76 121.4(2) . . ?
C74 C75 H75 119.3 . . ?
C76 C75 H75 119.3 . . ?
C75 C76 C77 118.6(2) . . ?
C75 C76 C80 120.9(2) . . ?
C77 C76 C80 120.5(2) . . ?
C78 C77 C76 121.4(2) . . ?
C78 C77 H77 119.3 . . ?
C76 C77 H77 119.3 . . ?
C77 C78 C73 118.7(2) . . ?
C77 C78 C81 120.3(2) . . ?
C73 C78 C81 121.0(2) . . ?
C74 C79 H79A 109.5 . . ?
C74 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C74 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C76 C80 H80A 109.5 . . ?
C76 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C76 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C78 C81 H81A 109.5 . . ?
C78 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C78 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C83 C82 C87 120.8(3) . . ?
C83 C82 C70 120.9(2) . . ?
C87 C82 C70 118.0(3) . . ?
C84 C83 C82 118.9(3) . . ?
C84 C83 C88 118.6(3) . . ?
C82 C83 C88 122.5(2) . . ?
C85 C84 C83 121.8(4) . . ?
C85 C84 H84 119.1 . . ?
C83 C84 H84 119.1 . . ?
C84 C85 C86 119.5(3) . . ?
C84 C85 C89 121.7(4) . . ?
C86 C85 C89 118.8(4) . . ?
C85 C86 C87 121.6(3) . . ?
C85 C86 H86 119.2 . . ?
C87 C86 H86 119.2 . . ?
C82 C87 C86 117.3(3) . . ?
C82 C87 C90 121.5(3) . . ?
C86 C87 C90 121.2(3) . . ?
C83 C88 H88A 109.5 . . ?
C83 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C83 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C85 C89 H89A 109.5 . . ?
C85 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C85 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C87 C90 H90A 109.5 . . ?
C87 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C87 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
N7 Ni4 N8 84.00(7) . . ?
N7 Ni4 Cl4 138.61(5) . . ?
N8 Ni4 Cl4 137.26(6) . . ?
C100 N7 C101 117.41(19) . . ?
C100 N7 Ni4 130.45(15) . . ?
C101 N7 Ni4 112.14(15) . . ?
C91 N8 C102 117.89(18) . . ?
C91 N8 Ni4 130.35(15) . . ?
C102 N8 Ni4 111.73(14) . . ?
C116 C022 C115 121.4(2) . . ?
C116 C022 H022 119.3 . . ?
C115 C022 H022 119.3 . . ?
N8 C91 C92 121.1(2) . . ?
N8 C91 C112 119.24(18) . . ?
C92 C91 C112 119.7(2) . . ?
C93 C92 C91 121.1(2) . . ?
C93 C92 H92 119.4 . . ?
C91 C92 H92 119.4 . . ?
C92 C93 C94 119.1(2) . . ?
C92 C93 H93 120.4 . . ?
C94 C93 H93 120.4 . . ?
C102 C94 C93 116.5(2) . . ?
C102 C94 C95 119.4(2) . . ?
C93 C94 C95 124.1(2) . . ?
C96 C95 C94 120.8(2) . . ?
C96 C95 H95 119.6 . . ?
C94 C95 H95 119.6 . . ?
C95 C96 C97 121.1(2) . . ?
C95 C96 H96 119.5 . . ?
C97 C96 H96 119.5 . . ?
C101 C97 C98 117.3(2) . . ?
C101 C97 C96 118.6(2) . . ?
C98 C97 C96 124.0(2) . . ?
C99 C98 C97 118.7(2) . . ?
C99 C98 H98 120.7 . . ?
C97 C98 H98 120.7 . . ?
C98 C99 C100 121.1(2) . . ?
C98 C99 H99 119.5 . . ?
C100 C99 H99 119.5 . . ?
N7 C100 C99 121.7(2) . . ?
N7 C100 C103 118.1(2) . . ?
C99 C100 C103 120.2(2) . . ?
N7 C101 C97 123.7(2) . . ?
N7 C101 C102 115.68(19) . . ?
C97 C101 C102 120.61(19) . . ?
N8 C102 C94 124.2(2) . . ?
N8 C102 C101 116.38(18) . . ?
C94 C102 C101 119.4(2) . . ?
C108 C103 C104 120.8(2) . . ?
C108 C103 C100 119.1(2) . . ?
C104 C103 C100 119.9(2) . . ?
C103 C104 C105 118.2(2) . . ?
C103 C104 C109 120.7(2) . . ?
C105 C104 C109 121.1(3) . . ?
C106 C105 C104 121.8(3) . . ?
C106 C105 H105 119.1 . . ?
C104 C105 H105 119.1 . . ?
C105 C106 C107 118.6(2) . . ?
C105 C106 C110 120.5(3) . . ?
C107 C106 C110 120.9(2) . . ?
C106 C107 C108 121.9(2) . . ?
C106 C107 H107 119.0 . . ?
C108 C107 H107 119.0 . . ?
C107 C108 C103 118.6(2) . . ?
C107 C108 C111 120.8(2) . . ?
C103 C108 C111 120.6(2) . . ?
C104 C109 H10A 109.5 . . ?
C104 C109 H10B 109.5 . . ?
H10A C109 H10B 109.5 . . ?
C104 C109 H10C 109.5 . . ?
H10A C109 H10C 109.5 . . ?
H10B C109 H10C 109.5 . . ?
C106 C110 H11A 109.5 . . ?
C106 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C106 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C108 C111 H11D 109.5 . . ?
C108 C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
C108 C111 H11F 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C113 C112 C116 120.2(2) . . ?
C113 C112 C91 120.7(2) . . ?
C116 C112 C91 118.87(19) . . ?
C114 C113 C112 118.7(2) . . ?
C114 C113 C117 120.3(2) . . ?
C112 C113 C117 120.9(2) . . ?
C115 C114 C113 122.5(2) . . ?
C115 C114 H114 118.8 . . ?
C113 C114 H114 118.8 . . ?
C114 C115 C022 117.9(2) . . ?
C114 C115 C118 121.7(2) . . ?
C022 C115 C118 120.4(3) . . ?
C022 C116 C112 119.1(2) . . ?
C022 C116 C119 120.1(2) . . ?
C112 C116 C119 120.8(2) . . ?
C113 C117 H11G 109.5 . . ?
C113 C117 H11H 109.5 . . ?
H11G C117 H11H 109.5 . . ?
C113 C117 H11I 109.5 . . ?
H11G C117 H11I 109.5 . . ?
H11H C117 H11I 109.5 . . ?
C115 C118 H11J 109.5 . . ?
C115 C118 H11K 109.5 . . ?
H11J C118 H11K 109.5 . . ?
C115 C118 H11L 109.5 . . ?
H11J C118 H11L 109.5 . . ?
H11K C118 H11L 109.5 . . ?
C116 C119 H11M 109.5 . . ?
C116 C119 H11N 109.5 . . ?
H11M C119 H11N 109.5 . . ?
C116 C119 H11O 109.5 . . ?
H11M C119 H11O 109.5 . . ?
H11N C119 H11O 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 N2 1.9309(17) . ?
Ni1 N1 1.9315(19) . ?
Ni1 Cl1 2.1064(6) . ?
N1 C1 1.332(3) . ?
N1 C12 1.342(3) . ?
N2 C10 1.329(3) . ?
N2 C11 1.349(3) . ?
C1 C2 1.392(3) . ?
C1 C13 1.481(3) . ?
C2 C3 1.350(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(3) . ?
C3 H3 0.9500 . ?
C4 C12 1.383(3) . ?
C4 C5 1.420(3) . ?
C5 C6 1.341(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.413(3) . ?
C6 H6 0.9500 . ?
C7 C11 1.378(3) . ?
C7 C8 1.400(3) . ?
C8 C9 1.364(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.395(3) . ?
C9 H9 0.9500 . ?
C10 C22 1.473(3) . ?
C11 C12 1.425(3) . ?
C13 C14 1.375(4) . ?
C13 C18 1.379(4) . ?
C14 C15 1.380(3) . ?
C14 C19 1.484(4) . ?
C15 C16 1.373(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.358(5) . ?
C16 C20 1.494(4) . ?
C17 C18 1.387(4) . ?
C17 H17 0.9500 . ?
C18 C21 1.489(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
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 C27 1.380(3) . ?
C22 C23 1.384(3) . ?
C23 C24 1.374(4) . ?
C23 C28 1.492(4) . ?
C24 C25 1.362(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.367(4) . ?
C25 C29 1.487(4) . ?
C26 C27 1.390(4) . ?
C26 H26 0.9500 . ?
C27 C30 1.484(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
Ni2 N4 1.9372(19) . ?
Ni2 N3 1.9455(17) . ?
Ni2 Cl2 2.1103(6) . ?
N3 C31 1.324(3) . ?
N3 C42 1.346(3) . ?
N4 C40 1.322(3) . ?
N4 C41 1.348(3) . ?
C31 C32 1.394(3) . ?
C31 C43 1.475(3) . ?
C32 C33 1.353(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.387(3) . ?
C33 H33 0.9500 . ?
C34 C42 1.392(3) . ?
C34 C35 1.419(3) . ?
C35 C36 1.336(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.414(3) . ?
C36 H36 0.9500 . ?
C37 C41 1.382(3) . ?
C37 C38 1.396(3) . ?
C38 C39 1.347(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.395(3) . ?
C39 H39 0.9500 . ?
C40 C52 1.481(3) . ?
C41 C42 1.413(3) . ?
C43 C44 1.380(3) . ?
C43 C48 1.398(3) . ?
C44 C45 1.379(4) . ?
C44 C49 1.492(3) . ?
C45 C46 1.375(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.379(4) . ?
C46 C50 1.491(4) . ?
C47 C48 1.362(4) . ?
C47 H47 0.9500 . ?
C48 C51 1.491(4) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.377(3) . ?
C52 C57 1.380(3) . ?
C53 C54 1.381(3) . ?
C53 C58 1.487(4) . ?
C54 C55 1.368(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.367(4) . ?
C55 C59 1.493(3) . ?
C56 C57 1.381(3) . ?
C56 H56 0.9500 . ?
C57 C60 1.487(3) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
Ni3 N5 1.9379(18) . ?
Ni3 N6 1.9409(18) . ?
Ni3 Cl3 2.1252(6) . ?
N5 C61 1.325(3) . ?
N5 C72 1.352(3) . ?
N6 C70 1.329(3) . ?
N6 C71 1.346(3) . ?
C61 C62 1.393(3) . ?
C61 C73 1.478(3) . ?
C62 C63 1.356(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.402(3) . ?
C63 H63 0.9500 . ?
C64 C72 1.379(3) . ?
C64 C65 1.415(3) . ?
C65 C66 1.345(3) . ?
C65 H65 0.9500 . ?
C66 C67 1.415(3) . ?
C66 H66 0.9500 . ?
C67 C68 1.388(3) . ?
C67 C71 1.391(3) . ?
C68 C69 1.348(4) . ?
C68 H68 0.9500 . ?
C69 C70 1.392(3) . ?
C69 H69 0.9500 . ?
C70 C82 1.478(3) . ?
C71 C72 1.417(3) . ?
C73 C74 1.379(3) . ?
C73 C78 1.384(3) . ?
C74 C75 1.369(3) . ?
C74 C79 1.492(3) . ?
C75 C76 1.378(3) . ?
C75 H75 0.9500 . ?
C76 C77 1.379(3) . ?
C76 C80 1.492(3) . ?
C77 C78 1.373(3) . ?
C77 H77 0.9500 . ?
C78 C81 1.489(3) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C83 1.388(4) . ?
C82 C87 1.391(4) . ?
C83 C84 1.372(4) . ?
C83 C88 1.478(4) . ?
C84 C85 1.357(5) . ?
C84 H84 0.9500 . ?
C85 C86 1.360(5) . ?
C85 C89 1.503(4) . ?
C86 C87 1.407(5) . ?
C86 H86 0.9500 . ?
C87 C90 1.487(5) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
Ni4 N7 1.9376(19) . ?
Ni4 N8 1.9425(17) . ?
Ni4 Cl4 2.1052(6) . ?
N7 C100 1.326(3) . ?
N7 C101 1.354(3) . ?
N8 C91 1.325(3) . ?
N8 C102 1.351(3) . ?
C022 C116 1.369(3) . ?
C022 C115 1.389(3) . ?
C022 H022 0.9500 . ?
C91 C92 1.389(3) . ?
C91 C112 1.476(3) . ?
C92 C93 1.355(3) . ?
C92 H92 0.9500 . ?
C93 C94 1.395(3) . ?
C93 H93 0.9500 . ?
C94 C102 1.391(3) . ?
C94 C95 1.412(3) . ?
C95 C96 1.343(3) . ?
C95 H95 0.9500 . ?
C96 C97 1.418(3) . ?
C96 H96 0.9500 . ?
C97 C101 1.386(3) . ?
C97 C98 1.395(3) . ?
C98 C99 1.349(3) . ?
C98 H98 0.9500 . ?
C99 C100 1.387(3) . ?
C99 H99 0.9500 . ?
C100 C103 1.480(3) . ?
C101 C102 1.408(3) . ?
C103 C108 1.378(3) . ?
C103 C104 1.381(4) . ?
C104 C105 1.388(3) . ?
C104 C109 1.474(4) . ?
C105 C106 1.361(4) . ?
C105 H105 0.9500 . ?
C106 C107 1.364(4) . ?
C106 C110 1.497(3) . ?
C107 C108 1.377(3) . ?
C107 H107 0.9500 . ?
C108 C111 1.487(4) . ?
C109 H10A 0.9800 . ?
C109 H10B 0.9800 . ?
C109 H10C 0.9800 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C112 C113 1.384(3) . ?
C112 C116 1.388(3) . ?
C113 C114 1.371(3) . ?
C113 C117 1.488(4) . ?
C114 C115 1.363(4) . ?
C114 H114 0.9500 . ?
C115 C118 1.499(4) . ?
C116 C119 1.500(3) . ?
C117 H11G 0.9800 . ?
C117 H11H 0.9800 . ?
C117 H11I 0.9800 . ?
C118 H11J 0.9800 . ?
C118 H11K 0.9800 . ?
C118 H11L 0.9800 . ?
C119 H11M 0.9800 . ?
C119 H11N 0.9800 . ?
C119 H11O 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
C12 N1 C1 C2 -0.2(4) . . . . ?
Ni1 N1 C1 C2 -179.8(2) . . . . ?
C12 N1 C1 C13 -179.9(2) . . . . ?
Ni1 N1 C1 C13 0.4(3) . . . . ?
N1 C1 C2 C3 -1.0(4) . . . . ?
C13 C1 C2 C3 178.8(3) . . . . ?
C1 C2 C3 C4 1.2(4) . . . . ?
C2 C3 C4 C12 -0.3(4) . . . . ?
C2 C3 C4 C5 178.0(3) . . . . ?
C12 C4 C5 C6 2.0(4) . . . . ?
C3 C4 C5 C6 -176.3(3) . . . . ?
C4 C5 C6 C7 -1.2(4) . . . . ?
C5 C6 C7 C11 -0.5(4) . . . . ?
C5 C6 C7 C8 179.6(2) . . . . ?
C11 C7 C8 C9 -0.8(3) . . . . ?
C6 C7 C8 C9 179.0(2) . . . . ?
C7 C8 C9 C10 0.8(4) . . . . ?
C11 N2 C10 C9 -0.2(3) . . . . ?
Ni1 N2 C10 C9 179.18(17) . . . . ?
C11 N2 C10 C22 -179.38(19) . . . . ?
Ni1 N2 C10 C22 0.0(3) . . . . ?
C8 C9 C10 N2 -0.3(3) . . . . ?
C8 C9 C10 C22 178.9(2) . . . . ?
C10 N2 C11 C7 0.2(3) . . . . ?
Ni1 N2 C11 C7 -179.32(18) . . . . ?
C10 N2 C11 C12 179.1(2) . . . . ?
Ni1 N2 C11 C12 -0.3(2) . . . . ?
C8 C7 C11 N2 0.3(4) . . . . ?
C6 C7 C11 N2 -179.5(2) . . . . ?
C8 C7 C11 C12 -178.6(2) . . . . ?
C6 C7 C11 C12 1.6(3) . . . . ?
C1 N1 C12 C4 1.1(4) . . . . ?
Ni1 N1 C12 C4 -179.22(19) . . . . ?
C1 N1 C12 C11 -177.3(2) . . . . ?
Ni1 N1 C12 C11 2.4(3) . . . . ?
C3 C4 C12 N1 -0.9(4) . . . . ?
C5 C4 C12 N1 -179.2(2) . . . . ?
C3 C4 C12 C11 177.4(2) . . . . ?
C5 C4 C12 C11 -0.9(4) . . . . ?
N2 C11 C12 N1 -1.4(3) . . . . ?
C7 C11 C12 N1 177.7(2) . . . . ?
N2 C11 C12 C4 -179.8(2) . . . . ?
C7 C11 C12 C4 -0.8(3) . . . . ?
N1 C1 C13 C14 -93.1(3) . . . . ?
C2 C1 C13 C14 87.2(3) . . . . ?
N1 C1 C13 C18 88.8(3) . . . . ?
C2 C1 C13 C18 -91.0(3) . . . . ?
C18 C13 C14 C15 2.1(4) . . . . ?
C1 C13 C14 C15 -176.0(2) . . . . ?
C18 C13 C14 C19 -177.1(3) . . . . ?
C1 C13 C14 C19 4.8(4) . . . . ?
C13 C14 C15 C16 0.3(4) . . . . ?
C19 C14 C15 C16 179.5(3) . . . . ?
C14 C15 C16 C17 -2.1(4) . . . . ?
C14 C15 C16 C20 178.8(2) . . . . ?
C15 C16 C17 C18 1.7(4) . . . . ?
C20 C16 C17 C18 -179.2(3) . . . . ?
C14 C13 C18 C17 -2.5(4) . . . . ?
C1 C13 C18 C17 175.7(2) . . . . ?
C14 C13 C18 C21 176.5(3) . . . . ?
C1 C13 C18 C21 -5.3(4) . . . . ?
C16 C17 C18 C13 0.5(4) . . . . ?
C16 C17 C18 C21 -178.4(3) . . . . ?
N2 C10 C22 C27 -95.0(3) . . . . ?
C9 C10 C22 C27 85.9(3) . . . . ?
N2 C10 C22 C23 83.3(2) . . . . ?
C9 C10 C22 C23 -95.9(3) . . . . ?
C27 C22 C23 C24 -1.7(3) . . . . ?
C10 C22 C23 C24 -179.95(19) . . . . ?
C27 C22 C23 C28 178.0(2) . . . . ?
C10 C22 C23 C28 -0.2(3) . . . . ?
C22 C23 C24 C25 1.8(4) . . . . ?
C28 C23 C24 C25 -178.0(2) . . . . ?
C23 C24 C25 C26 -0.5(4) . . . . ?
C23 C24 C25 C29 179.1(2) . . . . ?
C24 C25 C26 C27 -1.0(4) . . . . ?
C29 C25 C26 C27 179.5(2) . . . . ?
C23 C22 C27 C26 0.3(3) . . . . ?
C10 C22 C27 C26 178.59(19) . . . . ?
C23 C22 C27 C30 -179.1(2) . . . . ?
C10 C22 C27 C30 -0.9(3) . . . . ?
C25 C26 C27 C22 1.0(3) . . . . ?
C25 C26 C27 C30 -179.5(2) . . . . ?
C42 N3 C31 C32 -2.7(3) . . . . ?
Ni2 N3 C31 C32 173.19(16) . . . . ?
C42 N3 C31 C43 175.55(19) . . . . ?
Ni2 N3 C31 C43 -8.5(3) . . . . ?
N3 C31 C32 C33 1.6(3) . . . . ?
C43 C31 C32 C33 -176.6(2) . . . . ?
C31 C32 C33 C34 1.0(4) . . . . ?
C32 C33 C34 C42 -2.4(3) . . . . ?
C32 C33 C34 C35 178.4(2) . . . . ?
C33 C34 C35 C36 -179.3(2) . . . . ?
C42 C34 C35 C36 1.5(3) . . . . ?
C34 C35 C36 C37 -1.0(4) . . . . ?
C35 C36 C37 C41 -1.6(3) . . . . ?
C35 C36 C37 C38 178.2(2) . . . . ?
C41 C37 C38 C39 -3.2(3) . . . . ?
C36 C37 C38 C39 177.0(2) . . . . ?
C37 C38 C39 C40 -0.7(4) . . . . ?
C41 N4 C40 C39 -3.6(3) . . . . ?
Ni2 N4 C40 C39 175.49(18) . . . . ?
C41 N4 C40 C52 173.27(19) . . . . ?
Ni2 N4 C40 C52 -7.6(3) . . . . ?
C38 C39 C40 N4 4.3(4) . . . . ?
C38 C39 C40 C52 -172.5(2) . . . . ?
C40 N4 C41 C37 -0.5(3) . . . . ?
Ni2 N4 C41 C37 -179.80(18) . . . . ?
C40 N4 C41 C42 179.50(19) . . . . ?
Ni2 N4 C41 C42 0.2(2) . . . . ?
C38 C37 C41 N4 3.9(3) . . . . ?
C36 C37 C41 N4 -176.3(2) . . . . ?
C38 C37 C41 C42 -176.1(2) . . . . ?
C36 C37 C41 C42 3.7(3) . . . . ?
C31 N3 C42 C34 1.3(3) . . . . ?
Ni2 N3 C42 C34 -175.36(17) . . . . ?
C31 N3 C42 C41 -178.87(19) . . . . ?
Ni2 N3 C42 C41 4.5(2) . . . . ?
C33 C34 C42 N3 1.3(3) . . . . ?
C35 C34 C42 N3 -179.4(2) . . . . ?
C33 C34 C42 C41 -178.6(2) . . . . ?
C35 C34 C42 C41 0.7(3) . . . . ?
N4 C41 C42 N3 -3.2(3) . . . . ?
C37 C41 C42 N3 176.8(2) . . . . ?
N4 C41 C42 C34 176.67(19) . . . . ?
C37 C41 C42 C34 -3.3(3) . . . . ?
N3 C31 C43 C44 -99.3(2) . . . . ?
C32 C31 C43 C44 79.0(3) . . . . ?
N3 C31 C43 C48 82.1(3) . . . . ?
C32 C31 C43 C48 -99.6(3) . . . . ?
C48 C43 C44 C45 0.0(3) . . . . ?
C31 C43 C44 C45 -178.5(2) . . . . ?
C48 C43 C44 C49 -179.2(2) . . . . ?
C31 C43 C44 C49 2.2(3) . . . . ?
C43 C44 C45 C46 0.5(4) . . . . ?
C49 C44 C45 C46 179.8(2) . . . . ?
C44 C45 C46 C47 -1.5(4) . . . . ?
C44 C45 C46 C50 179.2(3) . . . . ?
C45 C46 C47 C48 2.0(4) . . . . ?
C50 C46 C47 C48 -178.6(3) . . . . ?
C46 C47 C48 C43 -1.5(4) . . . . ?
C46 C47 C48 C51 178.8(3) . . . . ?
C44 C43 C48 C47 0.5(4) . . . . ?
C31 C43 C48 C47 179.0(2) . . . . ?
C44 C43 C48 C51 -179.9(2) . . . . ?
C31 C43 C48 C51 -1.3(3) . . . . ?
N4 C40 C52 C53 95.8(3) . . . . ?
C39 C40 C52 C53 -87.2(3) . . . . ?
N4 C40 C52 C57 -88.4(3) . . . . ?
C39 C40 C52 C57 88.6(3) . . . . ?
C57 C52 C53 C54 -2.0(4) . . . . ?
C40 C52 C53 C54 173.7(2) . . . . ?
C57 C52 C53 C58 178.8(3) . . . . ?
C40 C52 C53 C58 -5.5(4) . . . . ?
C52 C53 C54 C55 -1.5(4) . . . . ?
C58 C53 C54 C55 177.8(3) . . . . ?
C53 C54 C55 C56 3.2(4) . . . . ?
C53 C54 C55 C59 -174.8(2) . . . . ?
C54 C55 C56 C57 -1.4(4) . . . . ?
C59 C55 C56 C57 176.5(2) . . . . ?
C53 C52 C57 C56 3.6(4) . . . . ?
C40 C52 C57 C56 -172.2(2) . . . . ?
C53 C52 C57 C60 -176.5(2) . . . . ?
C40 C52 C57 C60 7.7(4) . . . . ?
C55 C56 C57 C52 -1.9(4) . . . . ?
C55 C56 C57 C60 178.2(3) . . . . ?
C72 N5 C61 C62 0.8(3) . . . . ?
Ni3 N5 C61 C62 -175.35(17) . . . . ?
C72 N5 C61 C73 -178.4(2) . . . . ?
Ni3 N5 C61 C73 5.4(3) . . . . ?
N5 C61 C62 C63 -0.3(4) . . . . ?
C73 C61 C62 C63 178.9(2) . . . . ?
C61 C62 C63 C64 -0.9(4) . . . . ?
C62 C63 C64 C72 1.3(4) . . . . ?
C62 C63 C64 C65 -179.8(2) . . . . ?
C72 C64 C65 C66 1.3(4) . . . . ?
C63 C64 C65 C66 -177.6(3) . . . . ?
C64 C65 C66 C67 1.4(4) . . . . ?
C65 C66 C67 C68 174.3(3) . . . . ?
C65 C66 C67 C71 -3.4(4) . . . . ?
C71 C67 C68 C69 -2.0(4) . . . . ?
C66 C67 C68 C69 -179.8(3) . . . . ?
C67 C68 C69 C70 0.0(4) . . . . ?
C71 N6 C70 C69 -1.1(3) . . . . ?
Ni3 N6 C70 C69 173.07(19) . . . . ?
C71 N6 C70 C82 179.5(2) . . . . ?
Ni3 N6 C70 C82 -6.3(3) . . . . ?
C68 C69 C70 N6 1.7(4) . . . . ?
C68 C69 C70 C82 -178.9(3) . . . . ?
C70 N6 C71 C67 -1.0(4) . . . . ?
Ni3 N6 C71 C67 -176.3(2) . . . . ?
C70 N6 C71 C72 176.8(2) . . . . ?
Ni3 N6 C71 C72 1.6(3) . . . . ?
C68 C67 C71 N6 2.6(4) . . . . ?
C66 C67 C71 N6 -179.4(2) . . . . ?
C68 C67 C71 C72 -175.2(2) . . . . ?
C66 C67 C71 C72 2.8(4) . . . . ?
C61 N5 C72 C64 -0.3(3) . . . . ?
Ni3 N5 C72 C64 176.50(19) . . . . ?
C61 N5 C72 C71 -178.3(2) . . . . ?
Ni3 N5 C72 C71 -1.4(3) . . . . ?
C63 C64 C72 N5 -0.8(4) . . . . ?
C65 C64 C72 N5 -179.7(2) . . . . ?
C63 C64 C72 C71 177.1(2) . . . . ?
C65 C64 C72 C71 -1.9(4) . . . . ?
N6 C71 C72 N5 -0.1(3) . . . . ?
C67 C71 C72 N5 177.9(2) . . . . ?
N6 C71 C72 C64 -178.1(2) . . . . ?
C67 C71 C72 C64 -0.2(4) . . . . ?
N5 C61 C73 C74 -98.5(2) . . . . ?
C62 C61 C73 C74 82.3(3) . . . . ?
N5 C61 C73 C78 79.3(3) . . . . ?
C62 C61 C73 C78 -99.9(3) . . . . ?
C78 C73 C74 C75 0.4(3) . . . . ?
C61 C73 C74 C75 178.19(19) . . . . ?
C78 C73 C74 C79 -177.3(2) . . . . ?
C61 C73 C74 C79 0.4(3) . . . . ?
C73 C74 C75 C76 -0.9(3) . . . . ?
C79 C74 C75 C76 176.9(2) . . . . ?
C74 C75 C76 C77 -0.2(3) . . . . ?
C74 C75 C76 C80 -178.5(2) . . . . ?
C75 C76 C77 C78 1.7(3) . . . . ?
C80 C76 C77 C78 -180.0(2) . . . . ?
C76 C77 C78 C73 -2.2(3) . . . . ?
C76 C77 C78 C81 177.2(2) . . . . ?
C74 C73 C78 C77 1.1(3) . . . . ?
C61 C73 C78 C77 -176.75(19) . . . . ?
C74 C73 C78 C81 -178.3(2) . . . . ?
C61 C73 C78 C81 3.9(3) . . . . ?
N6 C70 C82 C83 72.9(3) . . . . ?
C69 C70 C82 C83 -106.5(3) . . . . ?
N6 C70 C82 C87 -112.6(3) . . . . ?
C69 C70 C82 C87 68.0(3) . . . . ?
C87 C82 C83 C84 -2.7(4) . . . . ?
C70 C82 C83 C84 171.6(2) . . . . ?
C87 C82 C83 C88 177.5(2) . . . . ?
C70 C82 C83 C88 -8.2(4) . . . . ?
C82 C83 C84 C85 -0.1(4) . . . . ?
C88 C83 C84 C85 179.7(3) . . . . ?
C83 C84 C85 C86 2.6(4) . . . . ?
C83 C84 C85 C89 -176.1(3) . . . . ?
C84 C85 C86 C87 -2.3(4) . . . . ?
C89 C85 C86 C87 176.4(3) . . . . ?
C83 C82 C87 C86 2.9(4) . . . . ?
C70 C82 C87 C86 -171.6(2) . . . . ?
C83 C82 C87 C90 -176.1(3) . . . . ?
C70 C82 C87 C90 9.4(4) . . . . ?
C85 C86 C87 C82 -0.4(4) . . . . ?
C85 C86 C87 C90 178.6(3) . . . . ?
C102 N8 C91 C92 2.4(3) . . . . ?
Ni4 N8 C91 C92 -175.31(17) . . . . ?
C102 N8 C91 C112 -177.9(2) . . . . ?
Ni4 N8 C91 C112 4.5(3) . . . . ?
N8 C91 C92 C93 -1.0(4) . . . . ?
C112 C91 C92 C93 179.2(2) . . . . ?
C91 C92 C93 C94 -1.2(4) . . . . ?
C92 C93 C94 C102 1.9(3) . . . . ?
C92 C93 C94 C95 -176.1(2) . . . . ?
C102 C94 C95 C96 0.5(4) . . . . ?
C93 C94 C95 C96 178.4(2) . . . . ?
C94 C95 C96 C97 1.8(4) . . . . ?
C95 C96 C97 C101 -1.5(4) . . . . ?
C95 C96 C97 C98 176.0(2) . . . . ?
C101 C97 C98 C99 0.0(4) . . . . ?
C96 C97 C98 C99 -177.6(2) . . . . ?
C97 C98 C99 C100 -0.3(4) . . . . ?
C101 N7 C100 C99 1.2(3) . . . . ?
Ni4 N7 C100 C99 -179.24(18) . . . . ?
C101 N7 C100 C103 -176.9(2) . . . . ?
Ni4 N7 C100 C103 2.7(3) . . . . ?
C98 C99 C100 N7 -0.3(4) . . . . ?
C98 C99 C100 C103 177.8(2) . . . . ?
C100 N7 C101 C97 -1.5(3) . . . . ?
Ni4 N7 C101 C97 178.78(18) . . . . ?
C100 N7 C101 C102 178.1(2) . . . . ?
Ni4 N7 C101 C102 -1.5(2) . . . . ?
C98 C97 C101 N7 1.0(3) . . . . ?
C96 C97 C101 N7 178.7(2) . . . . ?
C98 C97 C101 C102 -178.7(2) . . . . ?
C96 C97 C101 C102 -1.0(3) . . . . ?
C91 N8 C102 C94 -1.6(3) . . . . ?
Ni4 N8 C102 C94 176.52(18) . . . . ?
C91 N8 C102 C101 178.9(2) . . . . ?
Ni4 N8 C102 C101 -3.0(2) . . . . ?
C93 C94 C102 N8 -0.6(3) . . . . ?
C95 C94 C102 N8 177.5(2) . . . . ?
C93 C94 C102 C101 178.9(2) . . . . ?
C95 C94 C102 C101 -3.0(3) . . . . ?
N7 C101 C102 N8 3.1(3) . . . . ?
C97 C101 C102 N8 -177.2(2) . . . . ?
N7 C101 C102 C94 -176.5(2) . . . . ?
C97 C101 C102 C94 3.2(3) . . . . ?
N7 C100 C103 C108 89.2(3) . . . . ?
C99 C100 C103 C108 -88.9(3) . . . . ?
N7 C100 C103 C104 -96.0(3) . . . . ?
C99 C100 C103 C104 85.9(3) . . . . ?
C108 C103 C104 C105 2.3(4) . . . . ?
C100 C103 C104 C105 -172.4(2) . . . . ?
C108 C103 C104 C109 -177.6(3) . . . . ?
C100 C103 C104 C109 7.6(4) . . . . ?
C103 C104 C105 C106 -0.7(4) . . . . ?
C109 C104 C105 C106 179.3(3) . . . . ?
C104 C105 C106 C107 -1.6(4) . . . . ?
C104 C105 C106 C110 176.5(3) . . . . ?
C105 C106 C107 C108 2.4(4) . . . . ?
C110 C106 C107 C108 -175.7(2) . . . . ?
C106 C107 C108 C103 -0.8(4) . . . . ?
C106 C107 C108 C111 179.2(3) . . . . ?
C104 C103 C108 C107 -1.6(4) . . . . ?
C100 C103 C108 C107 173.2(2) . . . . ?
C104 C103 C108 C111 178.4(3) . . . . ?
C100 C103 C108 C111 -6.8(4) . . . . ?
N8 C91 C112 C113 -78.6(3) . . . . ?
C92 C91 C112 C113 101.1(3) . . . . ?
N8 C91 C112 C116 106.3(2) . . . . ?
C92 C91 C112 C116 -73.9(3) . . . . ?
C116 C112 C113 C114 1.9(3) . . . . ?
C91 C112 C113 C114 -173.1(2) . . . . ?
C116 C112 C113 C117 -179.5(2) . . . . ?
C91 C112 C113 C117 5.5(3) . . . . ?
C112 C113 C114 C115 0.2(4) . . . . ?
C117 C113 C114 C115 -178.4(2) . . . . ?
C113 C114 C115 C022 -2.7(4) . . . . ?
C113 C114 C115 C118 176.0(2) . . . . ?
C116 C022 C115 C114 3.2(4) . . . . ?
C116 C022 C115 C118 -175.5(2) . . . . ?
C115 C022 C116 C112 -1.2(3) . . . . ?
C115 C022 C116 C119 178.7(2) . . . . ?
C113 C112 C116 C022 -1.3(3) . . . . ?
C91 C112 C116 C022 173.7(2) . . . . ?
C113 C112 C116 C119 178.7(2) . . . . ?
C91 C112 C116 C119 -6.3(3) . . . . ?
