#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:16:45 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257987 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/03/7240392.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_7240392
loop_
_publ_author_name
'Kyoden, Yukiya'
'Ishida, Takayuki'
_publ_section_title
;
 An indication of spin-transition accompanied by an order-disorder
 structural transformation in [Ni(phpyNO)2(NCS)2] (phpyNO = tert-butyl
 5-phenyl-2-pyridyl nitroxide)
;
_journal_issue                   27
_journal_name_full               'RSC Advances'
_journal_page_first              16009
_journal_page_last               16015
_journal_paper_doi               10.1039/D0RA02041A
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C32 H34 N6 Ni O2 S2'
_chemical_formula_sum            'C32 H34 N6 Ni O2 S2'
_chemical_formula_weight         657.48
_chemical_name_systematic        '[Ni(phpyNO)2(NCS)2]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc24lhnx
_audit_update_record
;
2020-02-14 deposited with the CCDC.	2020-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.338(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   19.990(4)
_cell_length_b                   16.865(3)
_cell_length_c                   18.965(3)
_cell_measurement_reflns_used    14879
_cell_measurement_temperature    140
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.16
_cell_volume                     6394(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'CrystalStructure 4.2.1'
_computing_publication_material  'CrystalStructure 4.2.1 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      140
_diffrn_detector_area_resol_mean 29.412
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1492
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32607
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.399
_diffrn_reflns_theta_min         3.057
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.946
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2752.00
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.465
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.071
_refine_diff_density_max         1.38
_refine_diff_density_min         -0.59
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     775
_refine_ls_number_reflns         11745
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2057
_refine_ls_R_factor_gt           0.0997
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0245P)²+63.8805P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1914
_refine_ls_wR_factor_ref         0.2298
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5664
_reflns_number_total             11745
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d0ra02041a1.cif
_cod_data_source_block           phpyNO_Ni_NCS2_140K
_cod_depositor_comments
'Adding full bibliography for 7240392--7240393.cif.'
_cod_database_code               7240392
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+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 0.22956(6) 0.44176(6) 0.53701(6) 0.0244(3) Uani 1 1 d . . . . .
Ni2 Ni 0.73083(6) 0.05702(7) 0.48845(6) 0.0273(3) Uani 1 1 d . . . . .
S1 S 0.04464(15) 0.39098(19) 0.68477(15) 0.0542(8) Uani 1 1 d . . . . .
S2 S 0.32934(14) 0.31806(18) 0.73480(14) 0.0484(8) Uani 1 1 d . . . . .
S3 S 0.58087(15) 0.09765(16) 0.30652(13) 0.0458(7) Uani 1 1 d . . . . .
S4 S 0.82428(15) 0.17260(16) 0.28445(13) 0.0461(7) Uani 1 1 d . . . . .
O1 O 0.3060(3) 0.4317(3) 0.4657(3) 0.0297(15) Uani 1 1 d . . . . .
O2 O 0.1874(3) 0.5273(3) 0.4745(3) 0.0331(16) Uani 1 1 d . . . . .
O3 O 0.8098(3) 0.0706(4) 0.5568(3) 0.0336(16) Uani 1 1 d . . . . .
O4 O 0.6966(3) -0.0319(3) 0.5527(3) 0.0311(15) Uani 1 1 d . . . . .
N1 N 0.2858(3) 0.4090(4) 0.4049(3) 0.0234(17) Uani 1 1 d . . . . .
N2 N 0.1961(3) 0.3610(4) 0.4647(3) 0.0210(16) Uani 1 1 d . . . . .
N3 N 0.1832(4) 0.5950(4) 0.5079(4) 0.0281(18) Uani 1 1 d . . . . .
N4 N 0.2687(3) 0.5440(4) 0.5772(3) 0.0199(16) Uani 1 1 d . . . . .
N5 N 0.1483(4) 0.4395(5) 0.5990(4) 0.0328(19) Uani 1 1 d . . . . .
N6 N 0.2810(4) 0.3702(4) 0.6042(4) 0.0314(19) Uani 1 1 d . . . . .
N7 N 0.7882(4) 0.0914(4) 0.6192(3) 0.0231(17) Uani 1 1 d . . . . .
N8 N 0.6972(4) 0.1388(4) 0.5587(3) 0.0237(17) Uani 1 1 d . . . . .
N9 N 0.6857(4) -0.0958(4) 0.5159(3) 0.0267(18) Uani 1 1 d . . . . .
N10 N 0.7664(4) -0.0445(4) 0.4441(3) 0.0232(17) Uani 1 1 d . . . . .
N11 N 0.6464(4) 0.0556(5) 0.4296(4) 0.038(2) Uani 1 1 d . . . . .
N12 N 0.7765(4) 0.1285(4) 0.4181(4) 0.032(2) Uani 1 1 d . . . . .
C1 C 0.2307(4) 0.3554(5) 0.4056(4) 0.021(2) Uani 1 1 d . . . . .
C2 C 0.2160(4) 0.3002(5) 0.3527(4) 0.027(2) Uani 1 1 d . . . . .
H2 H 0.2412 0.2982 0.3104 0.033 Uiso 1 1 calc R U . . .
C3 C 0.1631(4) 0.2485(5) 0.3644(4) 0.024(2) Uani 1 1 d . . . . .
H3 H 0.1523 0.2101 0.3296 0.029 Uiso 1 1 calc R U . . .
C4 C 0.1257(4) 0.2517(5) 0.4255(4) 0.022(2) Uani 1 1 d . . . . .
C5 C 0.1443(4) 0.3111(5) 0.4733(4) 0.028(2) Uani 1 1 d . . . . .
H5 H 0.1184 0.3166 0.5149 0.033 Uiso 1 1 calc R U . . .
C6 C 0.0693(4) 0.1979(5) 0.4396(5) 0.025(2) Uani 1 1 d . . . . .
C7 C 0.0339(4) 0.1622(5) 0.3838(5) 0.029(2) Uani 1 1 d . . . . .
H7 H 0.0456 0.1730 0.3363 0.035 Uiso 1 1 calc R U . . .
C8 C -0.0189(5) 0.1107(5) 0.3990(6) 0.038(3) Uani 1 1 d . . . . .
H8 H -0.0425 0.0859 0.3613 0.046 Uiso 1 1 calc R U . . .
C9 C -0.0370(5) 0.0952(6) 0.4666(6) 0.038(3) Uani 1 1 d . . . . .
H9 H -0.0739 0.0613 0.4758 0.046 Uiso 1 1 calc R U . . .
C10 C -0.0022(5) 0.1285(6) 0.5218(5) 0.038(3) Uani 1 1 d . . . . .
H10 H -0.0139 0.1162 0.5691 0.045 Uiso 1 1 calc R U . . .
C11 C 0.0503(5) 0.1804(5) 0.5083(5) 0.032(2) Uani 1 1 d . . . . .
H11 H 0.0736 0.2042 0.5466 0.038 Uiso 1 1 calc R U . . .
C12 C 0.3160(4) 0.4555(5) 0.3432(4) 0.026(2) Uani 1 1 d . . . . .
C13 C 0.3907(5) 0.4603(7) 0.3606(5) 0.048(3) Uani 1 1 d . . . . .
H13A H 0.3968 0.4857 0.4067 0.058 Uiso 1 1 calc R U . . .
H13B H 0.4096 0.4068 0.3619 0.058 Uiso 1 1 calc R U . . .
H13C H 0.4134 0.4916 0.3244 0.058 Uiso 1 1 calc R U . . .
C14 C 0.2851(6) 0.5375(5) 0.3451(5) 0.045(3) Uani 1 1 d . . . . .
H14A H 0.2928 0.5614 0.3915 0.054 Uiso 1 1 calc R U . . .
H14B H 0.3055 0.5708 0.3087 0.054 Uiso 1 1 calc R U . . .
H14C H 0.2368 0.5335 0.3362 0.054 Uiso 1 1 calc R U . . .
C15 C 0.3054(5) 0.4174(6) 0.2737(4) 0.037(2) Uani 1 1 d . . . . .
H15A H 0.3258 0.3646 0.2739 0.045 Uiso 1 1 calc R U . . .
H15B H 0.2573 0.4125 0.2644 0.045 Uiso 1 1 calc R U . . .
H15C H 0.3260 0.4498 0.2369 0.045 Uiso 1 1 calc R U . . .
C16 C 0.2373(4) 0.6106(5) 0.5542(4) 0.020(2) Uani 1 1 d . . . . .
C17 C 0.2591(4) 0.6861(5) 0.5741(5) 0.028(2) Uani 1 1 d . . . . .
H17 H 0.2370 0.7321 0.5568 0.033 Uiso 1 1 calc R U . . .
C18 C 0.3113(5) 0.6927(5) 0.6176(5) 0.029(2) Uani 1 1 d . . . . .
H18 H 0.3255 0.7440 0.6320 0.035 Uiso 1 1 calc R U . . .
C19 C 0.3465(4) 0.6251(5) 0.6431(5) 0.029(2) Uani 1 1 d . . . . .
C20 C 0.3217(5) 0.5521(5) 0.6186(4) 0.027(2) Uani 1 1 d . . . . .
H20 H 0.3446 0.5054 0.6329 0.033 Uiso 1 1 calc R U . . .
C21 C 0.4046(4) 0.6303(5) 0.6899(5) 0.029(2) Uani 1 1 d . . . . .
C22 C 0.4488(5) 0.6945(6) 0.6825(5) 0.035(2) Uani 1 1 d . . . . .
H22 H 0.4401 0.7338 0.6476 0.042 Uiso 1 1 calc R U . . .
C23 C 0.5053(5) 0.7014(7) 0.7257(5) 0.047(3) Uani 1 1 d . . . . .
H23 H 0.5351 0.7447 0.7196 0.057 Uiso 1 1 calc R U . . .
C24 C 0.5180(6) 0.6455(8) 0.7773(6) 0.056(3) Uani 1 1 d . . . . .
H24 H 0.5560 0.6508 0.8072 0.067 Uiso 1 1 calc R U . . .
C25 C 0.4749(6) 0.5816(7) 0.7854(5) 0.049(3) Uani 1 1 d . . . . .
H25 H 0.4836 0.5430 0.8208 0.059 Uiso 1 1 calc R U . . .
C26 C 0.4181(5) 0.5736(6) 0.7410(5) 0.040(3) Uani 1 1 d . . . . .
H26 H 0.3892 0.5293 0.7462 0.048 Uiso 1 1 calc R U . . .
C27 C 0.1204(5) 0.6429(5) 0.4979(5) 0.030(2) Uani 1 1 d . . . . .
C28 C 0.0651(6) 0.5867(7) 0.4820(7) 0.071(4) Uani 1 1 d . . . . .
H28A H 0.0234 0.6162 0.4752 0.085 Uiso 1 1 calc R U . . .
H28B H 0.0755 0.5571 0.4389 0.085 Uiso 1 1 calc R U . . .
H28C H 0.0601 0.5495 0.5214 0.085 Uiso 1 1 calc R U . . .
C29 C 0.1321(7) 0.6984(8) 0.4348(6) 0.087(5) Uani 1 1 d . . . . .
H29A H 0.1687 0.7352 0.4460 0.104 Uiso 1 1 calc R U . . .
H29B H 0.1440 0.6669 0.3933 0.104 Uiso 1 1 calc R U . . .
H29C H 0.0912 0.7286 0.4250 0.104 Uiso 1 1 calc R U . . .
C30 C 0.1048(5) 0.6882(7) 0.5652(5) 0.050(3) Uani 1 1 d . . . . .
H30A H 0.1412 0.7253 0.5756 0.060 Uiso 1 1 calc R U . . .
H30B H 0.0629 0.7178 0.5589 0.060 Uiso 1 1 calc R U . . .
H30C H 0.1000 0.6508 0.6043 0.060 Uiso 1 1 calc R U . . .
C31 C 0.1062(5) 0.4193(5) 0.6343(5) 0.030(2) Uani 1 1 d . . . . .
C32 C 0.3005(4) 0.3488(5) 0.6596(5) 0.028(2) Uani 1 1 d . . . . .
C33 C 0.7349(4) 0.1437(5) 0.6177(4) 0.024(2) Uani 1 1 d . . . . .
C34 C 0.7191(4) 0.1984(5) 0.6715(4) 0.021(2) Uani 1 1 d . . . . .
H34 H 0.7447 0.1997 0.7138 0.026 Uiso 1 1 calc R U . . .
C35 C 0.6666(4) 0.2493(5) 0.6619(4) 0.026(2) Uani 1 1 d . . . . .
H35 H 0.6560 0.2867 0.6976 0.031 Uiso 1 1 calc R U . . .
C36 C 0.6285(4) 0.2468(5) 0.6000(4) 0.023(2) Uani 1 1 d . . . . .
C37 C 0.6466(4) 0.1896(5) 0.5502(5) 0.028(2) Uani 1 1 d . . . . .
H37 H 0.6214 0.1868 0.5077 0.034 Uiso 1 1 calc R U . . .
C38 C 0.5720(4) 0.3020(5) 0.5842(4) 0.022(2) Uani 1 1 d . . . . .
C39 C 0.5304(4) 0.3303(5) 0.6369(5) 0.027(2) Uani 1 1 d . . . . .
H39 H 0.5387 0.3151 0.6843 0.033 Uiso 1 1 calc R U . . .
C40 C 0.4768(5) 0.3806(5) 0.6220(5) 0.036(2) Uani 1 1 d . . . . .
H40 H 0.4486 0.3987 0.6588 0.043 Uiso 1 1 calc R U . . .
C41 C 0.4654(5) 0.4035(6) 0.5541(5) 0.034(2) Uani 1 1 d . . . . .
H41 H 0.4292 0.4380 0.5436 0.041 Uiso 1 1 calc R U . . .
C42 C 0.5063(5) 0.3768(6) 0.4996(5) 0.044(3) Uani 1 1 d . . . . .
H42 H 0.4980 0.3925 0.4523 0.053 Uiso 1 1 calc R U . . .
C43 C 0.5586(5) 0.3275(5) 0.5156(4) 0.033(2) Uani 1 1 d . . . . .
H43 H 0.5868 0.3101 0.4786 0.039 Uiso 1 1 calc R U . . .
C44 C 0.8205(4) 0.0501(5) 0.6810(5) 0.028(2) Uani 1 1 d . . . . .
C45 C 0.8549(8) -0.0207(8) 0.6539(6) 0.100(6) Uani 1 1 d . . . . .
H45A H 0.8898 -0.0045 0.6208 0.120 Uiso 1 1 calc R U . . .
H45B H 0.8753 -0.0498 0.6933 0.120 Uiso 1 1 calc R U . . .
H45C H 0.8225 -0.0549 0.6296 0.120 Uiso 1 1 calc R U . . .
C46 C 0.8701(7) 0.1069(8) 0.7142(8) 0.106(6) Uani 1 1 d . . . . .
H46A H 0.8463 0.1536 0.7319 0.127 Uiso 1 1 calc R U . . .
H46B H 0.8933 0.0806 0.7534 0.127 Uiso 1 1 calc R U . . .
H46C H 0.9028 0.1234 0.6788 0.127 Uiso 1 1 calc R U . . .
C47 C 0.7668(7) 0.0287(9) 0.7317(7) 0.100(6) Uani 1 1 d . . . . .
H47A H 0.7450 0.0771 0.7487 0.120 Uiso 1 1 calc R U . . .
H47B H 0.7336 -0.0051 0.7082 0.120 Uiso 1 1 calc R U . . .
H47C H 0.7864 0.0001 0.7718 0.120 Uiso 1 1 calc R U . . .
C48 C 0.7338(4) -0.1093(5) 0.4623(4) 0.026(2) Uani 1 1 d . . . . .
C49 C 0.7485(5) -0.1846(5) 0.4329(4) 0.029(2) Uani 1 1 d . . . . .
H49 H 0.7263 -0.2312 0.4483 0.035 Uiso 1 1 calc R U . . .
C50 C 0.7960(5) -0.1871(5) 0.3813(5) 0.032(2) Uani 1 1 d . . . . .
H50 H 0.8059 -0.2364 0.3596 0.039 Uiso 1 1 calc R U . . .
C51 C 0.8296(4) -0.1206(5) 0.3600(4) 0.024(2) Uani 1 1 d . . . . .
C52 C 0.8138(4) -0.0495(5) 0.3950(4) 0.026(2) Uani 1 1 d . . . . .
H52 H 0.8380 -0.0029 0.3831 0.031 Uiso 1 1 calc R U . . .
C53 C 0.8783(5) -0.1196(6) 0.3029(5) 0.032(2) Uani 1 1 d . . . . .
C54 C 0.9228(5) -0.1808(7) 0.2920(5) 0.045(3) Uani 1 1 d . . . . .
H54 H 0.9215 -0.2259 0.3219 0.054 Uiso 1 1 calc R U . . .
C55 C 0.9700(6) -0.1778(8) 0.2377(6) 0.062(4) Uani 1 1 d . . . . .
H55 H 1.0010 -0.2200 0.2316 0.074 Uiso 1 1 calc R U . . .
C56 C 0.9712(6) -0.1138(9) 0.1938(7) 0.068(4) Uani 1 1 d . . . . .
H56 H 1.0028 -0.1118 0.1567 0.082 Uiso 1 1 calc R U . . .
C57 C 0.9274(6) -0.0524(7) 0.2026(6) 0.061(3) Uani 1 1 d . . . . .
H57 H 0.9277 -0.0090 0.1706 0.073 Uiso 1 1 calc R U . . .
C58 C 0.8826(6) -0.0534(7) 0.2577(5) 0.050(3) Uani 1 1 d . . . . .
H58 H 0.8545 -0.0089 0.2654 0.060 Uiso 1 1 calc R U . . .
C59 C 0.6197(5) -0.1416(6) 0.5251(5) 0.034(2) Uani 1 1 d . . . . .
C60 C 0.5765(5) -0.0878(6) 0.5694(6) 0.054(3) Uani 1 1 d . . . . .
H60A H 0.5975 -0.0803 0.6157 0.065 Uiso 1 1 calc R U . . .
H60B H 0.5719 -0.0363 0.5459 0.065 Uiso 1 1 calc R U . . .
H60C H 0.5323 -0.1118 0.5752 0.065 Uiso 1 1 calc R U . . .
C61 C 0.5897(5) -0.1554(6) 0.4522(5) 0.047(3) Uani 1 1 d . . . . .
H61A H 0.6191 -0.1905 0.4253 0.056 Uiso 1 1 calc R U . . .
H61B H 0.5456 -0.1801 0.4569 0.056 Uiso 1 1 calc R U . . .
H61C H 0.5852 -0.1046 0.4276 0.056 Uiso 1 1 calc R U . . .
C62 C 0.6343(5) -0.2199(6) 0.5627(5) 0.047(3) Uani 1 1 d . . . . .
H62A H 0.6624 -0.2533 0.5326 0.056 Uiso 1 1 calc R U . . .
H62B H 0.6578 -0.2094 0.6072 0.056 Uiso 1 1 calc R U . . .
H62C H 0.5922 -0.2474 0.5724 0.056 Uiso 1 1 calc R U . . .
C63 C 0.6205(4) 0.0730(5) 0.3793(5) 0.025(2) Uani 1 1 d . . . . .
C64 C 0.7960(5) 0.1451(5) 0.3626(5) 0.030(2) 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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ni Ni 0.3393 1.1124
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(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
N5 Ni1 N6 91.7(3) . . ?
N5 Ni1 N4 96.2(3) . . ?
N6 Ni1 N4 94.4(3) . . ?
N5 Ni1 N2 96.7(3) . . ?
N6 Ni1 N2 100.8(3) . . ?
N4 Ni1 N2 159.7(3) . . ?
N5 Ni1 O2 91.2(3) . . ?
N6 Ni1 O2 171.2(3) . . ?
N4 Ni1 O2 77.1(2) . . ?
N2 Ni1 O2 87.1(2) . . ?
N5 Ni1 O1 171.9(3) . . ?
N6 Ni1 O1 89.4(3) . . ?
N4 Ni1 O1 91.8(2) . . ?
N2 Ni1 O1 75.2(3) . . ?
O2 Ni1 O1 88.9(2) . . ?
N11 Ni2 N12 91.2(3) . . ?
N11 Ni2 N8 95.3(3) . . ?
N12 Ni2 N8 100.4(3) . . ?
N11 Ni2 N10 93.1(3) . . ?
N12 Ni2 N10 93.9(3) . . ?
N8 Ni2 N10 163.2(3) . . ?
N11 Ni2 O3 171.8(3) . . ?
N12 Ni2 O3 90.1(3) . . ?
N8 Ni2 O3 76.5(3) . . ?
N10 Ni2 O3 94.9(3) . . ?
N11 Ni2 O4 92.3(3) . . ?
N12 Ni2 O4 169.0(3) . . ?
N8 Ni2 O4 89.7(2) . . ?
N10 Ni2 O4 75.5(3) . . ?
O3 Ni2 O4 88.0(2) . . ?
N1 O1 Ni1 112.8(5) . . ?
N3 O2 Ni1 111.2(5) . . ?
N7 O3 Ni2 110.1(5) . . ?
N9 O4 Ni2 110.0(5) . . ?
O1 N1 C1 114.9(6) . . ?
O1 N1 C12 114.2(6) . . ?
C1 N1 C12 129.7(6) . . ?
C1 N2 C5 117.7(7) . . ?
C1 N2 Ni1 116.5(6) . . ?
C5 N2 Ni1 125.8(6) . . ?
O2 N3 C16 114.4(7) . . ?
O2 N3 C27 117.6(7) . . ?
C16 N3 C27 127.8(7) . . ?
C20 N4 C16 118.1(7) . . ?
C20 N4 Ni1 127.9(6) . . ?
C16 N4 Ni1 113.8(5) . . ?
C31 N5 Ni1 163.4(8) . . ?
C32 N6 Ni1 155.2(7) . . ?
O3 N7 C33 114.2(6) . . ?
O3 N7 C44 115.8(6) . . ?
C33 N7 C44 129.7(7) . . ?
C37 N8 C33 118.7(7) . . ?
C37 N8 Ni2 127.6(6) . . ?
C33 N8 Ni2 113.6(5) . . ?
O4 N9 C48 113.8(7) . . ?
O4 N9 C59 119.7(7) . . ?
C48 N9 C59 125.8(7) . . ?
C48 N10 C52 119.0(7) . . ?
C48 N10 Ni2 114.4(6) . . ?
C52 N10 Ni2 126.3(6) . . ?
C63 N11 Ni2 148.0(8) . . ?
C64 N12 Ni2 154.1(7) . . ?
N2 C1 C2 123.1(8) . . ?
N2 C1 N1 111.8(7) . . ?
C2 C1 N1 125.0(8) . . ?
C3 C2 C1 117.3(8) . . ?
C3 C2 H2 121.3 . . ?
C1 C2 H2 121.3 . . ?
C4 C3 C2 121.7(8) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 115.4(8) . . ?
C3 C4 C6 123.1(8) . . ?
C5 C4 C6 121.5(8) . . ?
N2 C5 C4 124.8(8) . . ?
N2 C5 H5 117.6 . . ?
C4 C5 H5 117.6 . . ?
C11 C6 C7 118.4(8) . . ?
C11 C6 C4 121.0(8) . . ?
C7 C6 C4 120.6(8) . . ?
C8 C7 C6 119.2(9) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C9 C8 C7 121.2(9) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C10 120.3(9) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C9 C10 C11 119.7(9) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C6 C11 C10 121.2(8) . . ?
C6 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C15 C12 C14 111.2(8) . . ?
C15 C12 C13 110.5(8) . . ?
C14 C12 C13 110.1(8) . . ?
C15 C12 N1 113.6(7) . . ?
C14 C12 N1 106.6(7) . . ?
C13 C12 N1 104.5(7) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 C17 121.7(8) . . ?
N4 C16 N3 113.3(7) . . ?
C17 C16 N3 125.0(8) . . ?
C18 C17 C16 119.0(8) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C17 C18 C19 121.9(8) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C20 C19 C18 114.7(8) . . ?
C20 C19 C21 122.0(8) . . ?
C18 C19 C21 123.3(8) . . ?
N4 C20 C19 124.6(8) . . ?
N4 C20 H20 117.7 . . ?
C19 C20 H20 117.7 . . ?
C26 C21 C22 118.8(9) . . ?
C26 C21 C19 122.4(9) . . ?
C22 C21 C19 118.9(8) . . ?
C23 C22 C21 120.7(9) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 120.2(11) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 119.8(11) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C26 120.2(10) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 120.2(10) . . ?
C21 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 N3 107.6(8) . . ?
C28 C27 C30 109.5(9) . . ?
N3 C27 C30 109.9(7) . . ?
C28 C27 C29 110.3(9) . . ?
N3 C27 C29 107.1(8) . . ?
C30 C27 C29 112.3(9) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 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 . . ?
N5 C31 S1 179.2(10) . . ?
N6 C32 S2 178.3(9) . . ?
N8 C33 N7 113.9(7) . . ?
N8 C33 C34 121.0(7) . . ?
N7 C33 C34 125.2(8) . . ?
C35 C34 C33 119.2(8) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C34 C35 C36 120.5(8) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C37 116.5(8) . . ?
C35 C36 C38 124.0(7) . . ?
C37 C36 C38 119.5(7) . . ?
N8 C37 C36 124.1(8) . . ?
N8 C37 H37 118.0 . . ?
C36 C37 H37 118.0 . . ?
C39 C38 C43 116.8(8) . . ?
C39 C38 C36 121.7(7) . . ?
C43 C38 C36 121.5(8) . . ?
C38 C39 C40 121.8(8) . . ?
C38 C39 H39 119.1 . . ?
C40 C39 H39 119.1 . . ?
C41 C40 C39 119.2(9) . . ?
C41 C40 H40 120.4 . . ?
C39 C40 H40 120.4 . . ?
C40 C41 C42 120.9(9) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C43 C42 C41 118.9(9) . . ?
C43 C42 H42 120.6 . . ?
C41 C42 H42 120.6 . . ?
C42 C43 C38 122.5(9) . . ?
C42 C43 H43 118.8 . . ?
C38 C43 H43 118.8 . . ?
C45 C44 C47 111.7(10) . . ?
C45 C44 N7 107.7(8) . . ?
C47 C44 N7 107.8(8) . . ?
C45 C44 C46 110.7(11) . . ?
C47 C44 C46 110.9(11) . . ?
N7 C44 C46 107.9(8) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N10 C48 C49 122.3(8) . . ?
N10 C48 N9 113.1(7) . . ?
C49 C48 N9 124.6(8) . . ?
C50 C49 C48 117.1(8) . . ?
C50 C49 H49 121.5 . . ?
C48 C49 H49 121.5 . . ?
C49 C50 C51 122.0(8) . . ?
C49 C50 H50 119.0 . . ?
C51 C50 H50 119.0 . . ?
C50 C51 C52 116.5(8) . . ?
C50 C51 C53 124.0(8) . . ?
C52 C51 C53 119.5(8) . . ?
N10 C52 C51 123.0(8) . . ?
N10 C52 H52 118.5 . . ?
C51 C52 H52 118.5 . . ?
C54 C53 C58 117.3(9) . . ?
C54 C53 C51 122.4(9) . . ?
C58 C53 C51 120.2(9) . . ?
C53 C54 C55 121.4(11) . . ?
C53 C54 H54 119.3 . . ?
C55 C54 H54 119.3 . . ?
C56 C55 C54 119.3(12) . . ?
C56 C55 H55 120.3 . . ?
C54 C55 H55 120.3 . . ?
C55 C56 C57 120.8(12) . . ?
C55 C56 H56 119.6 . . ?
C57 C56 H56 119.6 . . ?
C56 C57 C58 120.1(12) . . ?
C56 C57 H57 119.9 . . ?
C58 C57 H57 119.9 . . ?
C57 C58 C53 120.8(11) . . ?
C57 C58 H58 119.6 . . ?
C53 C58 H58 119.6 . . ?
C60 C59 C61 112.0(9) . . ?
C60 C59 C62 111.7(8) . . ?
C61 C59 C62 111.3(8) . . ?
C60 C59 N9 104.8(8) . . ?
C61 C59 N9 107.9(7) . . ?
C62 C59 N9 108.9(8) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N11 C63 S3 178.6(9) . . ?
N12 C64 S4 177.6(8) . . ?
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 N5 2.012(8) . ?
Ni1 N6 2.030(8) . ?
Ni1 N4 2.039(6) . ?
Ni1 N2 2.042(7) . ?
Ni1 O2 2.046(6) . ?
Ni1 O1 2.053(6) . ?
Ni2 N11 2.019(9) . ?
Ni2 N12 2.020(8) . ?
Ni2 N8 2.034(7) . ?
Ni2 N10 2.039(7) . ?
Ni2 O3 2.049(6) . ?
Ni2 O4 2.052(6) . ?
S1 C31 1.635(11) . ?
S2 C32 1.620(10) . ?
S3 C63 1.640(10) . ?
S4 C64 1.655(11) . ?
O1 N1 1.278(8) . ?
O2 N3 1.309(8) . ?
O3 N7 1.312(8) . ?
O4 N9 1.302(8) . ?
N1 C1 1.424(10) . ?
N1 C12 1.536(10) . ?
N2 C1 1.324(10) . ?
N2 C5 1.346(11) . ?
N3 C16 1.414(10) . ?
N3 C27 1.503(11) . ?
N4 C20 1.323(10) . ?
N4 C16 1.358(10) . ?
N5 C31 1.130(11) . ?
N6 C32 1.176(11) . ?
N7 C33 1.383(10) . ?
N7 C44 1.505(10) . ?
N8 C37 1.335(10) . ?
N8 C33 1.348(10) . ?
N9 C48 1.422(11) . ?
N9 C59 1.540(12) . ?
N10 C48 1.320(10) . ?
N10 C52 1.336(10) . ?
N11 C63 1.121(10) . ?
N12 C64 1.160(11) . ?
C1 C2 1.399(11) . ?
C2 C3 1.390(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.400(11) . ?
C4 C6 1.475(12) . ?
C5 H5 0.9500 . ?
C6 C11 1.390(12) . ?
C6 C7 1.405(12) . ?
C7 C8 1.398(12) . ?
C7 H7 0.9500 . ?
C8 C9 1.361(13) . ?
C8 H8 0.9500 . ?
C9 C10 1.373(13) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(12) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C15 1.480(11) . ?
C12 C14 1.516(12) . ?
C12 C13 1.529(12) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.397(11) . ?
C17 C18 1.331(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.423(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.405(12) . ?
C19 C21 1.461(12) . ?
C20 H20 0.9500 . ?
C21 C26 1.385(13) . ?
C21 C22 1.406(13) . ?
C22 C23 1.397(13) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(15) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(15) . ?
C24 H24 0.9500 . ?
C25 C26 1.416(13) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.486(14) . ?
C27 C30 1.521(12) . ?
C27 C29 1.538(13) . ?
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 . ?
C33 C34 1.411(11) . ?
C34 C35 1.369(11) . ?
C34 H34 0.9500 . ?
C35 C36 1.396(11) . ?
C35 H35 0.9500 . ?
C36 C37 1.399(11) . ?
C36 C38 1.492(11) . ?
C37 H37 0.9500 . ?
C38 C39 1.390(11) . ?
C38 C43 1.395(11) . ?
C39 C40 1.393(12) . ?
C39 H39 0.9500 . ?
C40 C41 1.363(12) . ?
C40 H40 0.9500 . ?
C41 C42 1.396(13) . ?
C41 H41 0.9500 . ?
C42 C43 1.367(12) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C45 1.471(14) . ?
C44 C47 1.491(14) . ?
C44 C46 1.514(15) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.418(12) . ?
C49 C50 1.368(12) . ?
C49 H49 0.9500 . ?
C50 C51 1.371(12) . ?
C50 H50 0.9500 . ?
C51 C52 1.407(11) . ?
C51 C53 1.460(12) . ?
C52 H52 0.9500 . ?
C53 C54 1.380(13) . ?
C53 C58 1.410(13) . ?
C54 C55 1.401(15) . ?
C54 H54 0.9500 . ?
C55 C56 1.363(17) . ?
C55 H55 0.9500 . ?
C56 C57 1.366(17) . ?
C56 H56 0.9500 . ?
C57 C58 1.380(14) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C60 1.509(13) . ?
C59 C61 1.522(12) . ?
C59 C62 1.529(13) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 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
Ni1 O1 N1 C1 -33.7(8) . . . . ?
Ni1 O1 N1 C12 135.3(5) . . . . ?
Ni1 O2 N3 C16 35.8(8) . . . . ?
Ni1 O2 N3 C27 -139.1(6) . . . . ?
Ni2 O3 N7 C33 -38.2(8) . . . . ?
Ni2 O3 N7 C44 136.8(6) . . . . ?
Ni2 O4 N9 C48 38.2(7) . . . . ?
Ni2 O4 N9 C59 -132.6(6) . . . . ?
C5 N2 C1 C2 -0.4(12) . . . . ?
Ni1 N2 C1 C2 176.7(6) . . . . ?
C5 N2 C1 N1 -177.3(7) . . . . ?
Ni1 N2 C1 N1 -0.1(9) . . . . ?
O1 N1 C1 N2 22.6(10) . . . . ?
C12 N1 C1 N2 -144.5(8) . . . . ?
O1 N1 C1 C2 -154.2(8) . . . . ?
C12 N1 C1 C2 38.7(13) . . . . ?
N2 C1 C2 C3 -1.1(13) . . . . ?
N1 C1 C2 C3 175.3(8) . . . . ?
C1 C2 C3 C4 0.7(13) . . . . ?
C2 C3 C4 C5 1.1(12) . . . . ?
C2 C3 C4 C6 180.0(8) . . . . ?
C1 N2 C5 C4 2.5(12) . . . . ?
Ni1 N2 C5 C4 -174.3(6) . . . . ?
C3 C4 C5 N2 -2.8(12) . . . . ?
C6 C4 C5 N2 178.3(8) . . . . ?
C3 C4 C6 C11 154.2(8) . . . . ?
C5 C4 C6 C11 -27.0(12) . . . . ?
C3 C4 C6 C7 -24.9(12) . . . . ?
C5 C4 C6 C7 153.8(8) . . . . ?
C11 C6 C7 C8 0.0(13) . . . . ?
C4 C6 C7 C8 179.2(8) . . . . ?
C6 C7 C8 C9 0.8(14) . . . . ?
C7 C8 C9 C10 -2.0(15) . . . . ?
C8 C9 C10 C11 2.3(15) . . . . ?
C7 C6 C11 C10 0.3(13) . . . . ?
C4 C6 C11 C10 -178.8(8) . . . . ?
C9 C10 C11 C6 -1.5(14) . . . . ?
O1 N1 C12 C15 166.3(7) . . . . ?
C1 N1 C12 C15 -26.6(12) . . . . ?
O1 N1 C12 C14 -70.9(9) . . . . ?
C1 N1 C12 C14 96.2(10) . . . . ?
O1 N1 C12 C13 45.7(9) . . . . ?
C1 N1 C12 C13 -147.2(8) . . . . ?
C20 N4 C16 C17 -0.8(12) . . . . ?
Ni1 N4 C16 C17 -177.4(6) . . . . ?
C20 N4 C16 N3 177.4(7) . . . . ?
Ni1 N4 C16 N3 0.8(8) . . . . ?
O2 N3 C16 N4 -24.6(10) . . . . ?
C27 N3 C16 N4 149.7(8) . . . . ?
O2 N3 C16 C17 153.6(8) . . . . ?
C27 N3 C16 C17 -32.1(13) . . . . ?
N4 C16 C17 C18 -1.2(13) . . . . ?
N3 C16 C17 C18 -179.2(8) . . . . ?
C16 C17 C18 C19 1.5(14) . . . . ?
C17 C18 C19 C20 0.1(13) . . . . ?
C17 C18 C19 C21 179.0(9) . . . . ?
C16 N4 C20 C19 2.6(12) . . . . ?
Ni1 N4 C20 C19 178.7(6) . . . . ?
C18 C19 C20 N4 -2.3(13) . . . . ?
C21 C19 C20 N4 178.9(8) . . . . ?
C20 C19 C21 C26 -34.5(13) . . . . ?
C18 C19 C21 C26 146.7(9) . . . . ?
C20 C19 C21 C22 144.9(9) . . . . ?
C18 C19 C21 C22 -33.9(13) . . . . ?
C26 C21 C22 C23 0.0(14) . . . . ?
C19 C21 C22 C23 -179.4(8) . . . . ?
C21 C22 C23 C24 -1.0(15) . . . . ?
C22 C23 C24 C25 1.1(16) . . . . ?
C23 C24 C25 C26 -0.1(15) . . . . ?
C22 C21 C26 C25 1.0(14) . . . . ?
C19 C21 C26 C25 -179.6(8) . . . . ?
C24 C25 C26 C21 -1.0(15) . . . . ?
O2 N3 C27 C28 28.0(11) . . . . ?
C16 N3 C27 C28 -146.1(9) . . . . ?
O2 N3 C27 C30 147.2(8) . . . . ?
C16 N3 C27 C30 -26.9(12) . . . . ?
O2 N3 C27 C29 -90.5(10) . . . . ?
C16 N3 C27 C29 95.4(11) . . . . ?
C37 N8 C33 N7 -176.5(7) . . . . ?
Ni2 N8 C33 N7 -0.9(9) . . . . ?
C37 N8 C33 C34 3.5(12) . . . . ?
Ni2 N8 C33 C34 179.1(6) . . . . ?
O3 N7 C33 N8 26.4(10) . . . . ?
C44 N7 C33 N8 -147.7(8) . . . . ?
O3 N7 C33 C34 -153.6(8) . . . . ?
C44 N7 C33 C34 32.3(14) . . . . ?
N8 C33 C34 C35 -2.9(13) . . . . ?
N7 C33 C34 C35 177.1(8) . . . . ?
C33 C34 C35 C36 0.7(13) . . . . ?
C34 C35 C36 C37 0.8(12) . . . . ?
C34 C35 C36 C38 -177.7(8) . . . . ?
C33 N8 C37 C36 -2.0(13) . . . . ?
Ni2 N8 C37 C36 -176.9(6) . . . . ?
C35 C36 C37 N8 -0.1(13) . . . . ?
C38 C36 C37 N8 178.5(8) . . . . ?
C35 C36 C38 C39 -34.3(13) . . . . ?
C37 C36 C38 C39 147.3(9) . . . . ?
C35 C36 C38 C43 145.7(9) . . . . ?
C37 C36 C38 C43 -32.8(12) . . . . ?
C43 C38 C39 C40 1.4(13) . . . . ?
C36 C38 C39 C40 -178.7(8) . . . . ?
C38 C39 C40 C41 -0.9(14) . . . . ?
C39 C40 C41 C42 0.5(15) . . . . ?
C40 C41 C42 C43 -0.5(16) . . . . ?
C41 C42 C43 C38 1.0(15) . . . . ?
C39 C38 C43 C42 -1.4(14) . . . . ?
C36 C38 C43 C42 178.7(9) . . . . ?
O3 N7 C44 C45 -16.5(12) . . . . ?
C33 N7 C44 C45 157.5(10) . . . . ?
O3 N7 C44 C47 -137.1(9) . . . . ?
C33 N7 C44 C47 36.9(13) . . . . ?
O3 N7 C44 C46 103.0(10) . . . . ?
C33 N7 C44 C46 -83.0(12) . . . . ?
C52 N10 C48 C49 1.7(12) . . . . ?
Ni2 N10 C48 C49 175.5(6) . . . . ?
C52 N10 C48 N9 178.9(7) . . . . ?
Ni2 N10 C48 N9 -7.3(9) . . . . ?
O4 N9 C48 N10 -21.1(10) . . . . ?
C59 N9 C48 N10 149.1(8) . . . . ?
O4 N9 C48 C49 156.1(8) . . . . ?
C59 N9 C48 C49 -33.7(13) . . . . ?
N10 C48 C49 C50 -3.4(13) . . . . ?
N9 C48 C49 C50 179.6(8) . . . . ?
C48 C49 C50 C51 1.8(13) . . . . ?
C49 C50 C51 C52 1.3(13) . . . . ?
C49 C50 C51 C53 -176.9(8) . . . . ?
C48 N10 C52 C51 1.8(12) . . . . ?
Ni2 N10 C52 C51 -171.2(6) . . . . ?
C50 C51 C52 N10 -3.3(12) . . . . ?
C53 C51 C52 N10 175.0(8) . . . . ?
C50 C51 C53 C54 -38.3(13) . . . . ?
C52 C51 C53 C54 143.5(9) . . . . ?
C50 C51 C53 C58 143.9(9) . . . . ?
C52 C51 C53 C58 -34.3(12) . . . . ?
C58 C53 C54 C55 -0.8(14) . . . . ?
C51 C53 C54 C55 -178.6(9) . . . . ?
C53 C54 C55 C56 -1.3(16) . . . . ?
C54 C55 C56 C57 0.6(18) . . . . ?
C55 C56 C57 C58 2.2(18) . . . . ?
C56 C57 C58 C53 -4.3(16) . . . . ?
C54 C53 C58 C57 3.6(14) . . . . ?
C51 C53 C58 C57 -178.5(9) . . . . ?
O4 N9 C59 C60 10.1(10) . . . . ?
C48 N9 C59 C60 -159.6(8) . . . . ?
O4 N9 C59 C61 129.5(8) . . . . ?
C48 N9 C59 C61 -40.2(11) . . . . ?
O4 N9 C59 C62 -109.6(8) . . . . ?
C48 N9 C59 C62 80.8(10) . . . . ?
