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#$Date: 2025-01-06 15:41:24 +0200 (Mon, 06 Jan 2025) $
#$Revision: 297131 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/35/7063538.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_7063538
loop_
_publ_author_name
'Srivastava, Shreya'
'Omoding, Daniel'
'Kushwaha, Aparna'
'Kociok-Köhn, Gabriele'
'Ahmed, Sarfaraz'
'Kumar, Abhinav'
_publ_section_title
;
 Supramolecular and homogeneous electrocatalytic HER properties of new
 heteroleptic cyanoacetamide dithiolate-based Ni(ii) tertiary phosphanes:
 effect of co-ligand flexibility on electrocatalytic performance
;
_journal_issue                   48
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20268
_journal_page_last               20279
_journal_paper_doi               10.1039/D4NJ04282D
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C40 H32 N2 Ni O P2 S2 [+ solvent]'
_chemical_formula_sum            'C40 H32 N2 Ni O P2 S2'
_chemical_formula_weight         741.44
_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     dual
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-09-30 deposited with the CCDC.	2024-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.5021(14)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.5993(3)
_cell_length_b                   16.68773(12)
_cell_length_c                   19.7885(2)
_cell_measurement_reflns_used    36041
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      76.6790
_cell_measurement_theta_min      3.2710
_cell_volume                     7449.44(15)
_computing_cell_refinement       'CrysAlisPro 1.171.43.130a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.130a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.130a (Rigaku OD, 2024)'
_computing_publication_material
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_structure_solution
;
 SHELXT 2018/2 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            83002
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.271
_diffrn_reflns_theta_min         3.294
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.870
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.131a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_description       block
_exptl_crystal_F_000             3072
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane-methanol (1:1)'
_exptl_crystal_size_max          0.193
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.109
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1024
_refine_ls_number_reflns         15543
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0789P)²+5.2093P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1515
_refine_ls_wR_factor_ref         0.1598
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12600
_reflns_number_total             15543
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj04282d2.cif
_cod_data_source_block           Ni-3
_cod_depositor_comments
'Adding full bibliography for 7063536--7063538.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7063538
_shelx_shelxl_version_number     2019/3
_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   0.607
_shelx_estimated_absorpt_t_max   0.745
_oxdiff_exptl_absorpt_empirical_full_min 0.743
_oxdiff_exptl_absorpt_empirical_full_max 1.471
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.60931(2) 0.60598(3) 0.36201(3) 0.05206(13) Uani 1 1 d . . . . .
Ni2 Ni 0.89379(2) -0.08665(3) 0.65633(2) 0.04941(13) Uani 1 1 d . . . . .
S1 S 0.64232(4) 0.57803(5) 0.48079(5) 0.0702(2) Uani 1 1 d . . . . .
S2 S 0.66688(3) 0.50273(4) 0.37223(4) 0.05977(19) Uani 1 1 d . . . . .
S4 S 0.83292(3) 0.01480(4) 0.63261(4) 0.06084(19) Uani 1 1 d . . . . .
P1 P 0.55352(3) 0.70475(4) 0.37569(4) 0.05443(18) Uani 1 1 d . . . . .
P2 P 0.58779(3) 0.61546(4) 0.24335(4) 0.05322(17) Uani 1 1 d . . . . .
P3 P 0.94515(3) -0.19344(5) 0.64946(4) 0.05484(18) Uani 1 1 d . . . . .
P4 P 0.91578(3) -0.07968(4) 0.77545(4) 0.05090(17) Uani 1 1 d . . . . .
C1 C 0.50813(13) 0.6645(2) 0.42222(19) 0.0643(8) Uani 1 1 d . . . . .
C2 C 0.48759(19) 0.5865(2) 0.4067(3) 0.0912(12) Uani 1 1 d . . . . .
H2 H 0.500574 0.553895 0.376698 0.109 Uiso 1 1 calc R U . . .
C3 C 0.4484(2) 0.5553(3) 0.4344(3) 0.1044(15) Uani 1 1 d . . . . .
H3 H 0.432654 0.502971 0.420848 0.125 Uiso 1 1 calc R U . . .
C4 C 0.43279(19) 0.5998(3) 0.4805(3) 0.0969(13) Uani 1 1 d . . . . .
H4 H 0.406985 0.577792 0.500821 0.116 Uiso 1 1 calc R U . . .
C5 C 0.4531(2) 0.6747(3) 0.4983(3) 0.1031(14) Uani 1 1 d . . . . .
H5 H 0.441268 0.705477 0.530523 0.124 Uiso 1 1 calc R U . . .
C6 C 0.49180(16) 0.7078(2) 0.4695(2) 0.0805(10) Uani 1 1 d . . . . .
H6 H 0.506698 0.760508 0.483069 0.097 Uiso 1 1 calc R U . . .
C7 C 0.59792(13) 0.78646(17) 0.43237(16) 0.0558(6) Uani 1 1 d . . . . .
C8 C 0.65924(14) 0.7808(2) 0.46554(18) 0.0658(8) Uani 1 1 d . . . . .
H8 H 0.678149 0.733357 0.459413 0.079 Uiso 1 1 calc R U . . .
C9 C 0.69339(17) 0.8432(2) 0.5075(2) 0.0789(10) Uani 1 1 d . . . . .
H9 H 0.735391 0.839211 0.528873 0.095 Uiso 1 1 calc R U . . .
C10 C 0.6660(2) 0.9104(2) 0.5176(2) 0.0839(11) Uani 1 1 d . . . . .
H10 H 0.689164 0.952621 0.547476 0.101 Uiso 1 1 calc R U . . .
C11 C 0.60476(19) 0.9179(2) 0.4850(2) 0.0782(10) Uani 1 1 d . . . . .
H11 H 0.586324 0.965151 0.492547 0.094 Uiso 1 1 calc R U . . .
C12 C 0.57048(16) 0.85662(18) 0.44139(18) 0.0656(8) Uani 1 1 d . . . . .
H12 H 0.528648 0.862238 0.417804 0.079 Uiso 1 1 calc R U . . .
C13 C 0.49728(14) 0.75571(19) 0.29717(18) 0.0648(8) Uani 1 1 d . . . . .
C14 C 0.43831(15) 0.7316(2) 0.2693(2) 0.0809(10) Uani 1 1 d . . . . .
H14 H 0.425837 0.690720 0.293366 0.097 Uiso 1 1 calc R U . . .
C15 C 0.39762(18) 0.7678(3) 0.2058(3) 0.1006(15) Uani 1 1 d . . . . .
H15 H 0.357090 0.752377 0.186815 0.121 Uiso 1 1 calc R U . . .
C16 C 0.4167(2) 0.8264(3) 0.1706(2) 0.1011(15) Uani 1 1 d . . . . .
H16 H 0.388998 0.849606 0.126432 0.121 Uiso 1 1 calc R U . . .
C17 C 0.4733(2) 0.8512(2) 0.1972(2) 0.0911(13) Uani 1 1 d . . . . .
H17 H 0.485192 0.892218 0.172704 0.109 Uiso 1 1 calc R U . . .
C18 C 0.51509(17) 0.81577(19) 0.26232(19) 0.0722(9) Uani 1 1 d . . . . .
H18 H 0.555183 0.833185 0.281913 0.087 Uiso 1 1 calc R U . . .
C19 C 0.50812(14) 0.60660(18) 0.18935(19) 0.0664(8) Uani 1 1 d . . . . .
C20 C 0.47884(15) 0.5521(2) 0.2151(2) 0.0814(10) Uani 1 1 d . . . . .
H20 H 0.500403 0.524144 0.259633 0.098 Uiso 1 1 calc R U . . .
C21 C 0.41885(16) 0.5370(3) 0.1779(3) 0.1006(15) Uani 1 1 d . . . . .
H21 H 0.399574 0.498424 0.195964 0.121 Uiso 1 1 calc R U . . .
C22 C 0.38795(18) 0.5786(3) 0.1149(3) 0.1058(17) Uani 1 1 d . . . . .
H22 H 0.346706 0.569115 0.088911 0.127 Uiso 1 1 calc R U . . .
C23 C 0.41525(18) 0.6327(3) 0.0892(3) 0.0993(14) Uani 1 1 d . . . . .
H23 H 0.392988 0.661004 0.045092 0.119 Uiso 1 1 calc R U . . .
C24 C 0.47578(16) 0.6482(2) 0.1259(2) 0.0824(11) Uani 1 1 d . . . . .
H24 H 0.494461 0.687133 0.107323 0.099 Uiso 1 1 calc R U . . .
C25 C 0.61566(13) 0.70737(17) 0.21963(18) 0.0607(7) Uani 1 1 d . . . . .
C26 C 0.64720(15) 0.7606(2) 0.2755(2) 0.0733(9) Uani 1 1 d . . . . .
H26 H 0.655553 0.747384 0.325348 0.088 Uiso 1 1 calc R U . . .
C27 C 0.66689(18) 0.8343(2) 0.2583(3) 0.0919(12) Uani 1 1 d . . . . .
H27 H 0.687189 0.871857 0.296017 0.110 Uiso 1 1 calc R U . . .
C28 C 0.6562(2) 0.8509(3) 0.1857(3) 0.0982(13) Uani 1 1 d . . . . .
H28 H 0.668356 0.900972 0.173491 0.118 Uiso 1 1 calc R U . . .
C29 C 0.6284(2) 0.7967(3) 0.1312(3) 0.1010(13) Uani 1 1 d . . . . .
H29 H 0.623164 0.807965 0.081904 0.121 Uiso 1 1 calc R U . . .
C30 C 0.60796(18) 0.7259(2) 0.1476(2) 0.0821(10) Uani 1 1 d . . . . .
H30 H 0.588211 0.688807 0.109199 0.099 Uiso 1 1 calc R U . . .
C31 C 0.61820(13) 0.53717(17) 0.20413(17) 0.0590(7) Uani 1 1 d . . . . .
C32 C 0.58424(17) 0.4707(2) 0.1690(2) 0.0840(11) Uani 1 1 d . . . . .
H32 H 0.544043 0.466809 0.162958 0.101 Uiso 1 1 calc R U . . .
C33 C 0.60931(19) 0.4111(2) 0.1431(3) 0.0994(14) Uani 1 1 d . . . . .
H33 H 0.586014 0.366246 0.118520 0.119 Uiso 1 1 calc R U . . .
C34 C 0.66793(18) 0.4154(2) 0.1522(2) 0.0815(10) Uani 1 1 d . . . . .
H34 H 0.684931 0.373408 0.134604 0.098 Uiso 1 1 calc R U . . .
C35 C 0.70100(15) 0.4798(2) 0.1864(2) 0.0771(9) Uani 1 1 d . . . . .
H35 H 0.741232 0.483047 0.192432 0.093 Uiso 1 1 calc R U . . .
C36 C 0.67645(14) 0.5411(2) 0.21282(19) 0.0713(9) Uani 1 1 d . . . . .
H36 H 0.700028 0.585957 0.236923 0.086 Uiso 1 1 calc R U . . .
C37 C 0.68061(12) 0.49881(18) 0.46455(19) 0.0623(8) Uani 1 1 d D . . . .
C38 C 0.7124(6) 0.4502(6) 0.5231(5) 0.061(2) Uani 0.592(5) 1 d D . P A 1
C39 C 0.7214(9) 0.4655(9) 0.5976(9) 0.079(3) Uani 0.592(5) 1 d . . P A 1
C40 C 0.7361(3) 0.3738(4) 0.5116(4) 0.0688(16) Uani 0.592(5) 1 d . . P A 1
O1 O 0.7325(6) 0.3507(5) 0.4505(6) 0.074(3) Uani 0.592(5) 1 d . . P A 1
N1 N 0.7257(5) 0.4853(7) 0.6561(5) 0.155(5) Uani 0.592(5) 1 d . . P A 1
N2 N 0.7607(3) 0.3256(3) 0.5677(3) 0.091(2) Uani 0.592(5) 1 d . . P A 1
H2A H 0.774067 0.278534 0.561357 0.110 Uiso 0.592(5) 1 calc R U P A 1
H2B H 0.763924 0.340277 0.611899 0.110 Uiso 0.592(5) 1 calc R U P A 1
C38A C 0.7136(9) 0.4301(9) 0.5025(8) 0.061(2) Uani 0.408(5) 1 d D . P A 2
C39A C 0.7329(16) 0.3699(17) 0.4694(18) 0.074(3) Uani 0.408(5) 1 d . . P A 2
C40A C 0.7236(4) 0.4252(7) 0.5792(5) 0.070(3) Uani 0.408(5) 1 d . . P A 2
O1A O 0.7198(8) 0.4816(9) 0.6177(9) 0.079(3) Uani 0.408(5) 1 d . . P A 2
N1A N 0.7516(4) 0.3156(5) 0.4434(5) 0.076(3) Uani 0.408(5) 1 d . . P A 2
N2A N 0.7417(4) 0.3494(5) 0.6115(5) 0.097(3) Uani 0.408(5) 1 d . . P A 2
H2C H 0.750235 0.342454 0.658723 0.116 Uiso 0.408(5) 1 calc R U P A 2
H2D H 0.744569 0.309027 0.584525 0.116 Uiso 0.408(5) 1 calc R U P A 2
C41 C 0.99560(13) -0.1697(2) 0.60501(17) 0.0624(7) Uani 1 1 d . . . . .
C42 C 1.00732(15) -0.0911(2) 0.59475(19) 0.0700(8) Uani 1 1 d . . . . .
H42 H 0.987169 -0.049437 0.608061 0.084 Uiso 1 1 calc R U . . .
C43 C 1.04837(18) -0.0718(3) 0.5651(2) 0.0877(11) Uani 1 1 d . . . . .
H43 H 1.056991 -0.017285 0.559655 0.105 Uiso 1 1 calc R U . . .
C44 C 1.07597(19) -0.1309(3) 0.5440(3) 0.0980(13) Uani 1 1 d . . . . .
H44 H 1.103533 -0.117620 0.523150 0.118 Uiso 1 1 calc R U . . .
C45 C 1.06432(19) -0.2108(3) 0.5526(3) 0.1024(14) Uani 1 1 d . . . . .
H45 H 1.083533 -0.251946 0.537245 0.123 Uiso 1 1 calc R U . . .
C46 C 1.02421(17) -0.2303(3) 0.5839(2) 0.0841(10) Uani 1 1 d . . . . .
H46 H 1.016541 -0.284884 0.590732 0.101 Uiso 1 1 calc R U . . .
C47 C 0.88987(14) -0.26269(17) 0.58942(17) 0.0607(7) Uani 1 1 d . . . . .
C48 C 0.88282(18) -0.2775(2) 0.5180(2) 0.0832(10) Uani 1 1 d . . . . .
H48 H 0.910905 -0.256869 0.500651 0.100 Uiso 1 1 calc R U . . .
C49 C 0.8353(2) -0.3220(3) 0.4711(2) 0.0966(13) Uani 1 1 d . . . . .
H49 H 0.830862 -0.331272 0.421806 0.116 Uiso 1 1 calc R U . . .
C50 C 0.79480(18) -0.3528(2) 0.4950(3) 0.0897(11) Uani 1 1 d . . . . .
H50 H 0.762858 -0.384557 0.463037 0.108 Uiso 1 1 calc R U . . .
C51 C 0.80034(17) -0.3379(2) 0.5642(3) 0.0869(11) Uani 1 1 d . . . . .
H51 H 0.772091 -0.359261 0.580919 0.104 Uiso 1 1 calc R U . . .
C52 C 0.84661(16) -0.2918(2) 0.6114(2) 0.0762(9) Uani 1 1 d . . . . .
H52 H 0.848834 -0.280009 0.659395 0.091 Uiso 1 1 calc R U . . .
C53 C 0.9978(5) -0.2457(10) 0.7301(5) 0.061(3) Uani 0.60(4) 1 d G . P B 1
C54 C 0.9824(7) -0.3169(9) 0.7544(7) 0.069(3) Uani 0.60(4) 1 d G . P B 1
H54 H 0.945015 -0.340958 0.727156 0.083 Uiso 0.60(4) 1 calc R U P B 1
C55 C 1.0218(9) -0.3530(11) 0.8186(6) 0.079(4) Uani 0.60(4) 1 d G . P B 1
H55 H 1.011277 -0.401663 0.835214 0.095 Uiso 0.60(4) 1 calc R U P B 1
C56 C 1.0765(8) -0.3178(14) 0.8585(4) 0.089(5) Uani 0.60(4) 1 d G . P B 1
H56 H 1.103418 -0.342487 0.902323 0.107 Uiso 0.60(4) 1 calc R U P B 1
C57 C 1.0919(6) -0.2466(14) 0.8341(5) 0.094(4) Uani 0.60(4) 1 d G . P B 1
H57 H 1.129299 -0.222606 0.861373 0.113 Uiso 0.60(4) 1 calc R U P B 1
C58 C 1.0525(5) -0.2106(12) 0.7699(5) 0.076(3) Uani 0.60(4) 1 d G . P B 1
H58 H 1.063039 -0.161900 0.753316 0.091 Uiso 0.60(4) 1 calc R U P B 1
C53A C 0.9863(8) -0.2619(8) 0.7274(7) 0.052(3) Uani 0.40(4) 1 d G . P B 2
C54A C 0.9625(11) -0.3306(8) 0.7446(8) 0.059(3) Uani 0.40(4) 1 d G . P B 2
H54A H 0.923557 -0.347335 0.713624 0.071 Uiso 0.40(4) 1 calc R U P B 2
C55A C 0.9956(13) -0.3747(8) 0.8071(8) 0.077(4) Uani 0.40(4) 1 d G . P B 2
H55A H 0.979249 -0.421567 0.818908 0.092 Uiso 0.40(4) 1 calc R U P B 2
C56A C 1.0525(12) -0.3501(13) 0.8524(6) 0.081(6) Uani 0.40(4) 1 d G . P B 2
H56A H 1.075115 -0.380268 0.895184 0.097 Uiso 0.40(4) 1 calc R U P B 2
C57A C 1.0764(8) -0.2815(15) 0.8352(6) 0.074(6) Uani 0.40(4) 1 d G . P B 2
H57A H 1.115290 -0.264738 0.866175 0.089 Uiso 0.40(4) 1 calc R U P B 2
C58A C 1.0433(7) -0.2374(12) 0.7727(7) 0.059(3) Uani 0.40(4) 1 d G . P B 2
H58A H 1.059598 -0.190505 0.760892 0.071 Uiso 0.40(4) 1 calc R U P B 2
C59 C 0.8988(7) -0.1765(5) 0.8076(7) 0.056(3) Uani 0.48(3) 1 d G . P C 1
C60 C 0.8406(8) -0.2016(9) 0.7690(6) 0.077(4) Uani 0.48(3) 1 d G . P C 1
H60 H 0.814309 -0.170004 0.729546 0.093 Uiso 0.48(3) 1 calc R U P C 1
C61 C 0.8210(11) -0.2728(10) 0.7880(9) 0.104(6) Uani 0.48(3) 1 d G . P C 1
H61 H 0.781317 -0.289940 0.761551 0.125 Uiso 0.48(3) 1 calc R U P C 1
C62 C 0.8596(12) -0.3190(5) 0.8456(12) 0.109(7) Uani 0.48(3) 1 d G . P C 1
H62 H 0.846181 -0.367710 0.858622 0.131 Uiso 0.48(3) 1 calc R U P C 1
C63 C 0.9177(11) -0.2940(5) 0.8843(11) 0.099(5) Uani 0.48(3) 1 d G . P C 1
H63 H 0.944037 -0.325545 0.923689 0.119 Uiso 0.48(3) 1 calc R U P C 1
C64 C 0.9373(8) -0.2227(6) 0.8653(8) 0.077(3) Uani 0.48(3) 1 d G . P C 1
H64 H 0.977030 -0.205609 0.891685 0.092 Uiso 0.48(3) 1 calc R U P C 1
C59A C 0.8800(4) -0.1677(4) 0.7932(6) 0.050(2) Uani 0.52(3) 1 d G . P C 2
C60A C 0.8196(4) -0.1777(6) 0.7525(6) 0.061(2) Uani 0.52(3) 1 d G . P C 2
H60A H 0.797367 -0.136660 0.719842 0.073 Uiso 0.52(3) 1 calc R U P C 2
C61A C 0.7916(5) -0.2476(6) 0.7595(8) 0.080(3) Uani 0.52(3) 1 d G . P C 2
H61A H 0.750311 -0.254454 0.731695 0.096 Uiso 0.52(3) 1 calc R U P C 2
C62A C 0.8241(6) -0.3077(4) 0.8073(10) 0.090(4) Uani 0.52(3) 1 d G . P C 2
H62A H 0.805010 -0.355480 0.812069 0.108 Uiso 0.52(3) 1 calc R U P C 2
C63A C 0.8846(6) -0.2977(4) 0.8480(9) 0.079(4) Uani 0.52(3) 1 d G . P C 2
H63A H 0.906767 -0.338713 0.880589 0.095 Uiso 0.52(3) 1 calc R U P C 2
C64A C 0.9125(5) -0.2277(4) 0.8409(7) 0.063(2) Uani 0.52(3) 1 d G . P C 2
H64A H 0.953825 -0.220920 0.868737 0.075 Uiso 0.52(3) 1 calc R U P C 2
C65 C 0.99174(14) -0.06325(19) 0.83954(18) 0.0648(8) Uani 1 1 d . . . . .
C66 C 1.00671(17) -0.0674(3) 0.9153(2) 0.0963(14) Uani 1 1 d . . . . .
H66 H 0.977423 -0.080883 0.933368 0.116 Uiso 1 1 calc R U . . .
C67 C 1.0638(2) -0.0520(4) 0.9636(3) 0.127(2) Uani 1 1 d . . . . .
H67 H 1.074415 -0.056732 1.015188 0.153 Uiso 1 1 calc R U . . .
C68 C 1.1060(2) -0.0295(3) 0.9372(3) 0.120(2) Uani 1 1 d . . . . .
H68 H 1.145404 -0.018313 0.970949 0.144 Uiso 1 1 calc R U . . .
C69 C 1.09139(18) -0.0233(3) 0.8627(3) 0.1090(16) Uani 1 1 d . . . . .
H69 H 1.120264 -0.007055 0.844880 0.131 Uiso 1 1 calc R U . . .
C70 C 1.03359(15) -0.0411(2) 0.8135(2) 0.0805(10) Uani 1 1 d . . . . .
H70 H 1.023237 -0.037859 0.761869 0.097 Uiso 1 1 calc R U . . .
C71 C 0.87838(12) 0.00040(18) 0.80394(15) 0.0547(6) Uani 1 1 d . . . . .
C72 C 0.83857(13) -0.0127(2) 0.83603(17) 0.0620(7) Uani 1 1 d . . . . .
H72 H 0.829489 -0.065963 0.844973 0.074 Uiso 1 1 calc R U . . .
C73 C 0.81177(13) 0.0513(2) 0.8553(2) 0.0722(9) Uani 1 1 d . . . . .
H73 H 0.785374 0.041447 0.878666 0.087 Uiso 1 1 calc R U . . .
C74 C 0.82285(15) 0.1284(2) 0.8410(2) 0.0757(9) Uani 1 1 d . . . . .
H74 H 0.803509 0.171881 0.853201 0.091 Uiso 1 1 calc R U . . .
C75 C 0.86224(17) 0.1422(2) 0.8090(2) 0.0777(9) Uani 1 1 d . . . . .
H75 H 0.870035 0.195653 0.798957 0.093 Uiso 1 1 calc R U . . .
C76 C 0.89052(15) 0.07989(19) 0.79115(19) 0.0670(8) Uani 1 1 d . . . . .
H76 H 0.918383 0.090570 0.770103 0.080 Uiso 1 1 calc R U . . .
S3 S 0.85146(16) -0.09067(16) 0.5330(2) 0.0588(6) Uani 0.592(5) 1 d . . P A 1
C77 C 0.8166(8) -0.0013(8) 0.5359(9) 0.0465(18) Uani 0.592(5) 1 d . . P A 1
C78 C 0.7902(4) 0.0473(4) 0.4803(6) 0.0517(15) Uani 0.592(5) 1 d . . P A 1
C79 C 0.7819(7) 0.0209(7) 0.4073(11) 0.072(3) Uani 0.592(5) 1 d . . P A 1
C80 C 0.7697(2) 0.1307(3) 0.4839(4) 0.0569(13) Uani 0.592(5) 1 d . . P A 1
O2 O 0.7677(4) 0.1549(4) 0.5441(4) 0.082(2) Uani 0.592(5) 1 d . . P A 1
N3 N 0.7751(4) -0.0050(4) 0.3522(5) 0.101(2) Uani 0.592(5) 1 d . . P A 1
N4 N 0.75440(19) 0.1777(3) 0.4274(3) 0.0609(12) Uani 0.592(5) 1 d . . P A 1
H4A H 0.742492 0.226818 0.430124 0.073 Uiso 0.592(5) 1 calc R U P A 1
H4B H 0.755915 0.160468 0.386104 0.073 Uiso 0.592(5) 1 calc R U P A 1
S3A S 0.8622(2) -0.0639(3) 0.5365(3) 0.0653(9) Uani 0.408(5) 1 d . . P A 2
C77A C 0.8229(12) 0.0154(14) 0.5483(15) 0.0465(18) Uani 0.408(5) 1 d . . P A 2
C78A C 0.7847(6) 0.0723(7) 0.4923(9) 0.0517(15) Uani 0.408(5) 1 d . . P A 2
C79A C 0.7563(7) 0.1293(10) 0.5187(8) 0.069(4) Uani 0.408(5) 1 d . . P A 2
C80A C 0.7800(4) 0.0738(7) 0.4197(5) 0.074(2) Uani 0.408(5) 1 d . . P A 2
O2A O 0.7940(11) 0.0167(12) 0.3923(12) 0.118(8) Uani 0.408(5) 1 d . . P A 2
N3A N 0.7351(4) 0.1794(5) 0.5426(5) 0.078(2) Uani 0.408(5) 1 d . . P A 2
N4A N 0.7592(4) 0.1418(6) 0.3824(5) 0.093(3) Uani 0.408(5) 1 d . . P A 2
H4C H 0.755228 0.146149 0.336328 0.112 Uiso 0.408(5) 1 calc R U P A 2
H4D H 0.749443 0.182205 0.403921 0.112 Uiso 0.408(5) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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
S2 Ni1 P2 91.53(3) . . ?
S2 Ni1 S1 77.62(3) . . ?
P2 Ni1 S1 169.13(4) . . ?
S2 Ni1 P1 168.01(4) . . ?
P2 Ni1 P1 100.31(3) . . ?
S1 Ni1 P1 90.56(3) . . ?
S4 Ni2 P4 92.51(3) . . ?
S4 Ni2 S3A 73.70(15) . . ?
P4 Ni2 S3A 165.77(14) . . ?
S4 Ni2 P3 165.36(4) . . ?
P4 Ni2 P3 101.84(3) . . ?
S3A Ni2 P3 92.13(14) . . ?
S4 Ni2 S3 78.93(9) . . ?
P4 Ni2 S3 167.74(11) . . ?
P3 Ni2 S3 86.44(9) . . ?
C37 S1 Ni1 87.71(11) . . ?
C37 S2 Ni1 88.51(11) . . ?
C77A S4 Ni2 92.1(11) . . ?
C77 S4 Ni2 87.5(6) . . ?
C7 P1 C13 103.86(14) . . ?
C7 P1 C1 107.44(14) . . ?
C13 P1 C1 101.03(15) . . ?
C7 P1 Ni1 112.35(10) . . ?
C13 P1 Ni1 122.34(10) . . ?
C1 P1 Ni1 108.54(11) . . ?
C25 P2 C31 103.51(14) . . ?
C25 P2 C19 110.17(15) . . ?
C31 P2 C19 102.68(14) . . ?
C25 P2 Ni1 112.46(11) . . ?
C31 P2 Ni1 115.97(10) . . ?
C19 P2 Ni1 111.38(13) . . ?
C47 P3 C53 110.6(6) . . ?
C47 P3 C41 107.33(15) . . ?
C53 P3 C41 98.2(4) . . ?
C47 P3 C53A 99.7(5) . . ?
C41 P3 C53A 106.4(7) . . ?
C47 P3 Ni2 104.74(10) . . ?
C53 P3 Ni2 123.5(5) . . ?
C41 P3 Ni2 111.56(11) . . ?
C53A P3 Ni2 125.3(6) . . ?
C65 P4 C59A 115.5(4) . . ?
C65 P4 C71 100.27(13) . . ?
C59A P4 C71 100.9(3) . . ?
C65 P4 C59 101.7(5) . . ?
C71 P4 C59 108.8(4) . . ?
C65 P4 Ni2 120.12(12) . . ?
C59A P4 Ni2 103.5(3) . . ?
C71 P4 Ni2 115.37(9) . . ?
C59 P4 Ni2 109.3(4) . . ?
C6 C1 C2 117.9(3) . . ?
C6 C1 P1 123.8(3) . . ?
C2 C1 P1 118.3(3) . . ?
C3 C2 C1 121.0(4) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C4 C3 C2 119.5(4) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C5 C4 C3 121.0(4) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 120.2(4) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 120.3(4) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C8 C7 C12 119.1(3) . . ?
C8 C7 P1 120.7(2) . . ?
C12 C7 P1 120.2(2) . . ?
C9 C8 C7 121.1(3) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C10 C9 C8 119.3(4) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C11 121.0(3) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 120.0(4) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C7 119.5(3) . . ?
C11 C12 H12 120.2 . . ?
C7 C12 H12 120.2 . . ?
C18 C13 C14 120.0(3) . . ?
C18 C13 P1 118.6(3) . . ?
C14 C13 P1 121.3(3) . . ?
C13 C14 C15 119.5(4) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C16 C15 C14 119.6(4) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C17 C16 C15 121.7(4) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C16 C17 C18 119.4(4) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C13 C18 C17 119.7(4) . . ?
C13 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C24 C19 C20 118.3(3) . . ?
C24 C19 P2 126.0(3) . . ?
C20 C19 P2 115.7(3) . . ?
C19 C20 C21 121.8(4) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C22 C21 C20 118.8(5) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
C23 C22 C21 120.6(4) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 121.3(4) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C19 C24 C23 119.3(4) . . ?
C19 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C26 C25 C30 118.5(3) . . ?
C26 C25 P2 118.9(3) . . ?
C30 C25 P2 122.7(3) . . ?
C25 C26 C27 120.1(4) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 119.0(4) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C29 C28 C27 121.1(4) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C28 C29 C30 119.9(4) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C25 121.3(4) . . ?
C29 C30 H30 119.4 . . ?
C25 C30 H30 119.4 . . ?
C36 C31 C32 119.2(3) . . ?
C36 C31 P2 119.7(2) . . ?
C32 C31 P2 121.0(2) . . ?
C33 C32 C31 119.6(3) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C32 C33 C34 121.0(4) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C35 C34 C33 119.6(3) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 120.5(3) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 120.3(3) . . ?
C31 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C38 C37 S2 136.1(4) . . ?
C38A C37 S2 114.7(6) . . ?
C38 C37 S1 117.7(4) . . ?
C38A C37 S1 138.8(7) . . ?
S2 C37 S1 106.12(16) . . ?
C37 C38 C39 124.5(9) . . ?
C37 C38 C40 121.0(6) . . ?
C39 C38 C40 114.3(8) . . ?
N1 C39 C38 173.1(16) . . ?
O1 C40 N2 117.8(7) . . ?
O1 C40 C38 123.2(8) . . ?
N2 C40 C38 119.0(7) . . ?
C40 N2 H2A 120.0 . . ?
C40 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C39A C38A C37 124.2(18) . . ?
C39A C38A C40A 120.7(18) . . ?
C37 C38A C40A 115.0(10) . . ?
N1A C39A C38A 177(3) . . ?
O1A C40A N2A 119.4(14) . . ?
O1A C40A C38A 125.7(14) . . ?
N2A C40A C38A 114.9(10) . . ?
C40A N2A H2C 120.0 . . ?
C40A N2A H2D 120.0 . . ?
H2C N2A H2D 120.0 . . ?
C42 C41 C46 119.3(3) . . ?
C42 C41 P3 120.0(3) . . ?
C46 C41 P3 120.6(3) . . ?
C41 C42 C43 120.8(4) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C44 C43 C42 119.9(4) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C43 C44 C45 120.6(4) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C44 C45 C46 119.7(4) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C41 C46 C45 119.7(4) . . ?
C41 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C48 C47 C52 117.4(3) . . ?
C48 C47 P3 122.7(3) . . ?
C52 C47 P3 119.0(3) . . ?
C47 C48 C49 120.8(4) . . ?
C47 C48 H48 119.6 . . ?
C49 C48 H48 119.6 . . ?
C50 C49 C48 120.6(4) . . ?
C50 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
C51 C50 C49 119.6(4) . . ?
C51 C50 H50 120.2 . . ?
C49 C50 H50 120.2 . . ?
C50 C51 C52 120.9(4) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 H51 119.6 . . ?
C51 C52 C47 120.7(4) . . ?
C51 C52 H52 119.6 . . ?
C47 C52 H52 119.6 . . ?
C54 C53 C58 120.0 . . ?
C54 C53 P3 121.0(5) . . ?
C58 C53 P3 118.9(5) . . ?
C53 C54 C55 120.0 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C56 C55 C54 120.0 . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C56 C57 120.0 . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C58 C57 C56 120.0 . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C57 C58 C53 120.0 . . ?
C57 C58 H58 120.0 . . ?
C53 C58 H58 120.0 . . ?
C54A C53A C58A 120.0 . . ?
C54A C53A P3 124.4(6) . . ?
C58A C53A P3 115.4(6) . . ?
C53A C54A C55A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
C55A C54A H54A 120.0 . . ?
C54A C55A C56A 120.0 . . ?
C54A C55A H55A 120.0 . . ?
C56A C55A H55A 120.0 . . ?
C57A C56A C55A 120.0 . . ?
C57A C56A H56A 120.0 . . ?
C55A C56A H56A 120.0 . . ?
C58A C57A C56A 120.0 . . ?
C58A C57A H57A 120.0 . . ?
C56A C57A H57A 120.0 . . ?
C57A C58A C53A 120.0 . . ?
C57A C58A H58A 120.0 . . ?
C53A C58A H58A 120.0 . . ?
C60 C59 C64 120.0 . . ?
C60 C59 P4 113.5(4) . . ?
C64 C59 P4 126.5(4) . . ?
C61 C60 C59 120.0 . . ?
C61 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?
C60 C61 C62 120.0 . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C63 C62 C61 120.0 . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C62 C63 C64 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C63 C64 C59 120.0 . . ?
C63 C64 H64 120.0 . . ?
C59 C64 H64 120.0 . . ?
C60A C59A C64A 120.0 . . ?
C60A C59A P4 118.2(4) . . ?
C64A C59A P4 121.5(4) . . ?
C61A C60A C59A 120.0 . . ?
C61A C60A H60A 120.0 . . ?
C59A C60A H60A 120.0 . . ?
C62A C61A C60A 120.0 . . ?
C62A C61A H61A 120.0 . . ?
C60A C61A H61A 120.0 . . ?
C61A C62A C63A 120.0 . . ?
C61A C62A H62A 120.0 . . ?
C63A C62A H62A 120.0 . . ?
C62A C63A C64A 120.0 . . ?
C62A C63A H63A 120.0 . . ?
C64A C63A H63A 120.0 . . ?
C63A C64A C59A 120.0 . . ?
C63A C64A H64A 120.0 . . ?
C59A C64A H64A 120.0 . . ?
C70 C65 C66 120.1(3) . . ?
C70 C65 P4 119.7(3) . . ?
C66 C65 P4 120.1(3) . . ?
C67 C66 C65 119.9(5) . . ?
C67 C66 H66 120.1 . . ?
C65 C66 H66 120.1 . . ?
C66 C67 C68 120.0(5) . . ?
C66 C67 H67 120.0 . . ?
C68 C67 H67 120.0 . . ?
C69 C68 C67 120.6(4) . . ?
C69 C68 H68 119.7 . . ?
C67 C68 H68 119.7 . . ?
C68 C69 C70 119.4(5) . . ?
C68 C69 H69 120.3 . . ?
C70 C69 H69 120.3 . . ?
C65 C70 C69 120.1(4) . . ?
C65 C70 H70 120.0 . . ?
C69 C70 H70 120.0 . . ?
C72 C71 C76 118.3(3) . . ?
C72 C71 P4 124.1(2) . . ?
C76 C71 P4 117.6(2) . . ?
C71 C72 C73 120.5(3) . . ?
C71 C72 H72 119.8 . . ?
C73 C72 H72 119.8 . . ?
C74 C73 C72 120.8(3) . . ?
C74 C73 H73 119.6 . . ?
C72 C73 H73 119.6 . . ?
C73 C74 C75 119.2(3) . . ?
C73 C74 H74 120.4 . . ?
C75 C74 H74 120.4 . . ?
C76 C75 C74 121.0(3) . . ?
C76 C75 H75 119.5 . . ?
C74 C75 H75 119.5 . . ?
C75 C76 C71 120.2(3) . . ?
C75 C76 H76 119.9 . . ?
C71 C76 H76 119.9 . . ?
C77 S3 Ni2 87.7(6) . . ?
C78 C77 S3 126.3(12) . . ?
C78 C77 S4 128.4(11) . . ?
S3 C77 S4 105.0(10) . . ?
C77 C78 C79 118.3(9) . . ?
C77 C78 C80 127.0(9) . . ?
C79 C78 C80 114.6(9) . . ?
N3 C79 C78 175.0(12) . . ?
O2 C80 N4 120.6(6) . . ?
O2 C80 C78 118.6(7) . . ?
N4 C80 C78 120.8(7) . . ?
C80 N4 H4A 120.0 . . ?
C80 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C77A S3A Ni2 87.8(10) . . ?
C78A C77A S4 125(2) . . ?
C78A C77A S3A 128.4(19) . . ?
S4 C77A S3A 106.2(17) . . ?
C80A C78A C79A 121.7(13) . . ?
C80A C78A C77A 123.3(14) . . ?
C79A C78A C77A 114.8(17) . . ?
N3A C79A C78A 176.5(14) . . ?
O2A C80A N4A 122.2(14) . . ?
O2A C80A C78A 121.7(14) . . ?
N4A C80A C78A 116.0(10) . . ?
C80A N4A H4C 120.0 . . ?
C80A N4A H4D 120.0 . . ?
H4C N4A H4D 120.0 . . ?
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 S2 2.1878(8) . ?
Ni1 P2 2.1972(9) . ?
Ni1 S1 2.2090(10) . ?
Ni1 P1 2.2293(8) . ?
Ni2 S4 2.1836(8) . ?
Ni2 P4 2.2014(8) . ?
Ni2 S3A 2.215(5) . ?
Ni2 P3 2.2198(8) . ?
Ni2 S3 2.240(4) . ?
S1 C37 1.726(3) . ?
S2 C37 1.722(4) . ?
S4 C77A 1.59(3) . ?
S4 C77 1.812(16) . ?
P1 C7 1.826(3) . ?
P1 C13 1.827(3) . ?
P1 C1 1.834(3) . ?
P2 C25 1.816(3) . ?
P2 C31 1.825(3) . ?
P2 C19 1.826(3) . ?
P3 C47 1.819(3) . ?
P3 C53 1.826(6) . ?
P3 C41 1.828(3) . ?
P3 C53A 1.861(8) . ?
P4 C65 1.812(3) . ?
P4 C59A 1.817(5) . ?
P4 C71 1.834(3) . ?
P4 C59 1.845(6) . ?
C1 C6 1.363(5) . ?
C1 C2 1.386(5) . ?
C2 C3 1.385(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.347(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.339(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.403(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.388(4) . ?
C7 C12 1.398(4) . ?
C8 C9 1.387(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.363(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.383(5) . ?
C13 C14 1.390(5) . ?
C14 C15 1.393(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.342(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.418(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.377(5) . ?
C19 C20 1.378(5) . ?
C20 C21 1.384(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.363(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.341(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.396(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.389(5) . ?
C25 C30 1.396(5) . ?
C26 C27 1.413(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.381(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.364(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.373(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.375(4) . ?
C31 C32 1.396(4) . ?
C32 C33 1.373(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.382(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.355(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.393(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.374(8) . ?
C37 C38A 1.432(12) . ?
C38 C39 1.426(15) . ?
C38 C40 1.455(9) . ?
C39 N1 1.167(16) . ?
C40 O1 1.239(12) . ?
C40 N2 1.308(8) . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8800 . ?
C38A C39A 1.38(3) . ?
C38A C40A 1.438(18) . ?
C39A N1A 1.22(3) . ?
C40A O1A 1.238(12) . ?
C40A N2A 1.407(14) . ?
N2A H2C 0.8800 . ?
N2A H2D 0.8800 . ?
C41 C42 1.375(5) . ?
C41 C46 1.389(5) . ?
C42 C43 1.393(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.354(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.387(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.397(6) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.376(5) . ?
C47 C52 1.389(5) . ?
C48 C49 1.384(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.362(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.344(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.382(5) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.3900 . ?
C53 C58 1.3900 . ?
C54 C55 1.3900 . ?
C54 H54 0.9500 . ?
C55 C56 1.3900 . ?
C55 H55 0.9500 . ?
C56 C57 1.3900 . ?
C56 H56 0.9500 . ?
C57 C58 1.3900 . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C53A C54A 1.3900 . ?
C53A C58A 1.3900 . ?
C54A C55A 1.3900 . ?
C54A H54A 0.9500 . ?
C55A C56A 1.3900 . ?
C55A H55A 0.9500 . ?
C56A C57A 1.3900 . ?
C56A H56A 0.9500 . ?
C57A C58A 1.3900 . ?
C57A H57A 0.9500 . ?
C58A H58A 0.9500 . ?
C59 C60 1.3900 . ?
C59 C64 1.3900 . ?
C60 C61 1.3900 . ?
C60 H60 0.9500 . ?
C61 C62 1.3900 . ?
C61 H61 0.9500 . ?
C62 C63 1.3900 . ?
C62 H62 0.9500 . ?
C63 C64 1.3900 . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C59A C60A 1.3900 . ?
C59A C64A 1.3900 . ?
C60A C61A 1.3900 . ?
C60A H60A 0.9500 . ?
C61A C62A 1.3900 . ?
C61A H61A 0.9500 . ?
C62A C63A 1.3900 . ?
C62A H62A 0.9500 . ?
C63A C64A 1.3900 . ?
C63A H63A 0.9500 . ?
C64A H64A 0.9500 . ?
C65 C70 1.374(5) . ?
C65 C66 1.396(5) . ?
C66 C67 1.372(6) . ?
C66 H66 0.9500 . ?
C67 C68 1.388(8) . ?
C67 H67 0.9500 . ?
C68 C69 1.376(8) . ?
C68 H68 0.9500 . ?
C69 C70 1.398(5) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 C72 1.381(4) . ?
C71 C76 1.405(4) . ?
C72 C73 1.386(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.368(5) . ?
C73 H73 0.9500 . ?
C74 C75 1.373(5) . ?
C74 H74 0.9500 . ?
C75 C76 1.373(5) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
S3 C77 1.732(17) . ?
C77 C78 1.31(2) . ?
C78 C79 1.45(2) . ?
C78 C80 1.492(7) . ?
C79 N3 1.12(2) . ?
C80 O2 1.277(9) . ?
C80 N4 1.293(8) . ?
N4 H4A 0.8800 . ?
N4 H4B 0.8800 . ?
S3A C77A 1.71(3) . ?
C77A C78A 1.48(3) . ?
C78A C80A 1.39(2) . ?
C78A C79A 1.40(2) . ?
C79A N3A 1.180(19) . ?
C80A O2A 1.21(2) . ?
C80A N4A 1.340(14) . ?
N4A H4C 0.8800 . ?
N4A H4D 0.8800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2^a H2A^a O2^a 0.88 2.09 2.904(9) 153.9 . yes
N2A^b H2D^b N3A^b 0.88 2.30 3.124(13) 157.0 . yes
N4^a H4A^a O1^a 0.88 2.14 3.006(9) 168.1 . yes
N4A^b H4D^b N1A^b 0.88 2.35 3.174(14) 155.6 . yes
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
C7 P1 C1 C6 25.5(3) . . . . ?
C13 P1 C1 C6 -83.0(3) . . . . ?
Ni1 P1 C1 C6 147.2(3) . . . . ?
C7 P1 C1 C2 -156.7(3) . . . . ?
C13 P1 C1 C2 94.8(3) . . . . ?
Ni1 P1 C1 C2 -35.0(3) . . . . ?
C6 C1 C2 C3 4.4(7) . . . . ?
P1 C1 C2 C3 -173.6(4) . . . . ?
C1 C2 C3 C4 -4.0(8) . . . . ?
C2 C3 C4 C5 2.1(8) . . . . ?
C3 C4 C5 C6 -0.8(8) . . . . ?
C2 C1 C6 C5 -3.0(6) . . . . ?
P1 C1 C6 C5 174.9(3) . . . . ?
C4 C5 C6 C1 1.2(7) . . . . ?
C13 P1 C7 C8 -138.3(3) . . . . ?
C1 P1 C7 C8 115.2(3) . . . . ?
Ni1 P1 C7 C8 -4.1(3) . . . . ?
C13 P1 C7 C12 40.1(3) . . . . ?
C1 P1 C7 C12 -66.4(3) . . . . ?
Ni1 P1 C7 C12 174.3(2) . . . . ?
C12 C7 C8 C9 0.3(5) . . . . ?
P1 C7 C8 C9 178.7(3) . . . . ?
C7 C8 C9 C10 1.6(5) . . . . ?
C8 C9 C10 C11 -1.8(6) . . . . ?
C9 C10 C11 C12 0.1(6) . . . . ?
C10 C11 C12 C7 1.8(5) . . . . ?
C8 C7 C12 C11 -2.0(5) . . . . ?
P1 C7 C12 C11 179.6(2) . . . . ?
C7 P1 C13 C18 47.1(3) . . . . ?
C1 P1 C13 C18 158.4(3) . . . . ?
Ni1 P1 C13 C18 -81.2(3) . . . . ?
C7 P1 C13 C14 -137.3(3) . . . . ?
C1 P1 C13 C14 -26.0(3) . . . . ?
Ni1 P1 C13 C14 94.4(3) . . . . ?
C18 C13 C14 C15 0.6(5) . . . . ?
P1 C13 C14 C15 -174.9(3) . . . . ?
C13 C14 C15 C16 1.1(6) . . . . ?
C14 C15 C16 C17 -2.0(6) . . . . ?
C15 C16 C17 C18 1.2(6) . . . . ?
C14 C13 C18 C17 -1.4(5) . . . . ?
P1 C13 C18 C17 174.2(3) . . . . ?
C16 C17 C18 C13 0.5(5) . . . . ?
C25 P2 C19 C24 17.5(4) . . . . ?
C31 P2 C19 C24 -92.2(3) . . . . ?
Ni1 P2 C19 C24 143.1(3) . . . . ?
C25 P2 C19 C20 -163.3(3) . . . . ?
C31 P2 C19 C20 86.9(3) . . . . ?
Ni1 P2 C19 C20 -37.8(3) . . . . ?
C24 C19 C20 C21 1.9(6) . . . . ?
P2 C19 C20 C21 -177.4(3) . . . . ?
C19 C20 C21 C22 -1.3(6) . . . . ?
C20 C21 C22 C23 0.4(7) . . . . ?
C21 C22 C23 C24 -0.1(7) . . . . ?
C20 C19 C24 C23 -1.5(5) . . . . ?
P2 C19 C24 C23 177.6(3) . . . . ?
C22 C23 C24 C19 0.6(6) . . . . ?
C31 P2 C25 C26 -125.1(3) . . . . ?
C19 P2 C25 C26 125.7(3) . . . . ?
Ni1 P2 C25 C26 0.8(3) . . . . ?
C31 P2 C25 C30 53.2(3) . . . . ?
C19 P2 C25 C30 -55.9(3) . . . . ?
Ni1 P2 C25 C30 179.2(3) . . . . ?
C30 C25 C26 C27 4.7(5) . . . . ?
P2 C25 C26 C27 -176.9(3) . . . . ?
C25 C26 C27 C28 -2.4(6) . . . . ?
C26 C27 C28 C29 -1.6(7) . . . . ?
C27 C28 C29 C30 3.2(7) . . . . ?
C28 C29 C30 C25 -0.8(7) . . . . ?
C26 C25 C30 C29 -3.1(6) . . . . ?
P2 C25 C30 C29 178.5(3) . . . . ?
C25 P2 C31 C36 44.1(3) . . . . ?
C19 P2 C31 C36 158.8(3) . . . . ?
Ni1 P2 C31 C36 -79.5(3) . . . . ?
C25 P2 C31 C32 -139.5(3) . . . . ?
C19 P2 C31 C32 -24.9(3) . . . . ?
Ni1 P2 C31 C32 96.8(3) . . . . ?
C36 C31 C32 C33 -0.6(6) . . . . ?
P2 C31 C32 C33 -177.0(4) . . . . ?
C31 C32 C33 C34 0.9(7) . . . . ?
C32 C33 C34 C35 -0.8(7) . . . . ?
C33 C34 C35 C36 0.5(6) . . . . ?
C32 C31 C36 C35 0.3(5) . . . . ?
P2 C31 C36 C35 176.7(3) . . . . ?
C34 C35 C36 C31 -0.3(6) . . . . ?
Ni1 S2 C37 C38 177.7(9) . . . . ?
Ni1 S2 C37 C38A 172.3(10) . . . . ?
Ni1 S2 C37 S1 -1.86(13) . . . . ?
Ni1 S1 C37 C38 -177.8(7) . . . . ?
Ni1 S1 C37 C38A -170.1(14) . . . . ?
Ni1 S1 C37 S2 1.84(13) . . . . ?
S2 C37 C38 C39 173.3(12) . . . . ?
S1 C37 C38 C39 -7.2(18) . . . . ?
S2 C37 C38 C40 -11.8(17) . . . . ?
S1 C37 C38 C40 167.8(8) . . . . ?
C37 C38 C40 O1 4.8(17) . . . . ?
C39 C38 C40 O1 -179.8(13) . . . . ?
C37 C38 C40 N2 -172.9(9) . . . . ?
C39 C38 C40 N2 2.6(17) . . . . ?
S2 C37 C38A C39A -1(3) . . . . ?
S1 C37 C38A C39A 170.6(19) . . . . ?
S2 C37 C38A C40A -178.2(11) . . . . ?
S1 C37 C38A C40A -7(2) . . . . ?
C39A C38A C40A O1A 164(2) . . . . ?
C37 C38A C40A O1A -19(3) . . . . ?
C39A C38A C40A N2A -13(3) . . . . ?
C37 C38A C40A N2A 164.1(12) . . . . ?
C47 P3 C41 C42 127.8(3) . . . . ?
C53 P3 C41 C42 -117.5(6) . . . . ?
C53A P3 C41 C42 -126.2(6) . . . . ?
Ni2 P3 C41 C42 13.6(3) . . . . ?
C47 P3 C41 C46 -54.7(3) . . . . ?
C53 P3 C41 C46 60.0(6) . . . . ?
C53A P3 C41 C46 51.3(6) . . . . ?
Ni2 P3 C41 C46 -168.9(3) . . . . ?
C46 C41 C42 C43 -1.4(5) . . . . ?
P3 C41 C42 C43 176.1(3) . . . . ?
C41 C42 C43 C44 1.9(6) . . . . ?
C42 C43 C44 C45 -0.9(7) . . . . ?
C43 C44 C45 C46 -0.6(7) . . . . ?
C42 C41 C46 C45 -0.1(6) . . . . ?
P3 C41 C46 C45 -177.6(3) . . . . ?
C44 C45 C46 C41 1.1(7) . . . . ?
C53 P3 C47 C48 -118.5(5) . . . . ?
C41 P3 C47 C48 -12.4(3) . . . . ?
C53A P3 C47 C48 -123.1(7) . . . . ?
Ni2 P3 C47 C48 106.3(3) . . . . ?
C53 P3 C47 C52 72.5(5) . . . . ?
C41 P3 C47 C52 178.6(3) . . . . ?
C53A P3 C47 C52 67.9(7) . . . . ?
Ni2 P3 C47 C52 -62.7(3) . . . . ?
C52 C47 C48 C49 -2.1(6) . . . . ?
P3 C47 C48 C49 -171.2(3) . . . . ?
C47 C48 C49 C50 -0.6(7) . . . . ?
C48 C49 C50 C51 1.7(7) . . . . ?
C49 C50 C51 C52 -0.1(7) . . . . ?
C50 C51 C52 C47 -2.7(6) . . . . ?
C48 C47 C52 C51 3.7(5) . . . . ?
P3 C47 C52 C51 173.3(3) . . . . ?
C47 P3 C53 C54 -23.8(7) . . . . ?
C41 P3 C53 C54 -135.9(6) . . . . ?
Ni2 P3 C53 C54 101.3(7) . . . . ?
C47 P3 C53 C58 160.3(5) . . . . ?
C41 P3 C53 C58 48.2(6) . . . . ?
Ni2 P3 C53 C58 -74.6(7) . . . . ?
C58 C53 C54 C55 0.0 . . . . ?
P3 C53 C54 C55 -175.9(9) . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C54 C55 C56 C57 0.0 . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C56 C57 C58 C53 0.0 . . . . ?
C54 C53 C58 C57 0.0 . . . . ?
P3 C53 C58 C57 175.9(9) . . . . ?
C47 P3 C53A C54A -24.8(9) . . . . ?
C41 P3 C53A C54A -136.2(7) . . . . ?
Ni2 P3 C53A C54A 91.1(9) . . . . ?
C47 P3 C53A C58A 159.6(7) . . . . ?
C41 P3 C53A C58A 48.2(9) . . . . ?
Ni2 P3 C53A C58A -84.4(10) . . . . ?
C58A C53A C54A C55A 0.0 . . . . ?
P3 C53A C54A C55A -175.4(13) . . . . ?
C53A C54A C55A C56A 0.0 . . . . ?
C54A C55A C56A C57A 0.0 . . . . ?
C55A C56A C57A C58A 0.0 . . . . ?
C56A C57A C58A C53A 0.0 . . . . ?
C54A C53A C58A C57A 0.0 . . . . ?
P3 C53A C58A C57A 175.8(12) . . . . ?
C65 P4 C59 C60 177.0(5) . . . . ?
C71 P4 C59 C60 71.7(6) . . . . ?
Ni2 P4 C59 C60 -55.0(5) . . . . ?
C65 P4 C59 C64 -1.7(8) . . . . ?
C71 P4 C59 C64 -106.9(8) . . . . ?
Ni2 P4 C59 C64 126.3(6) . . . . ?
C64 C59 C60 C61 0.0 . . . . ?
P4 C59 C60 C61 -178.8(8) . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C60 C61 C62 C63 0.0 . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C63 C64 C59 0.0 . . . . ?
C60 C59 C64 C63 0.0 . . . . ?
P4 C59 C64 C63 178.6(9) . . . . ?
C65 P4 C59A C60A 171.3(4) . . . . ?
C71 P4 C59A C60A 64.2(5) . . . . ?
Ni2 P4 C59A C60A -55.4(5) . . . . ?
C65 P4 C59A C64A -14.7(6) . . . . ?
C71 P4 C59A C64A -121.7(5) . . . . ?
Ni2 P4 C59A C64A 118.6(5) . . . . ?
C64A C59A C60A C61A 0.0 . . . . ?
P4 C59A C60A C61A 174.1(7) . . . . ?
C59A C60A C61A C62A 0.0 . . . . ?
C60A C61A C62A C63A 0.0 . . . . ?
C61A C62A C63A C64A 0.0 . . . . ?
C62A C63A C64A C59A 0.0 . . . . ?
C60A C59A C64A C63A 0.0 . . . . ?
P4 C59A C64A C63A -173.9(7) . . . . ?
C59A P4 C65 C70 136.6(4) . . . . ?
C71 P4 C65 C70 -116.0(3) . . . . ?
C59 P4 C65 C70 132.2(5) . . . . ?
Ni2 P4 C65 C70 11.5(3) . . . . ?
C59A P4 C65 C66 -48.0(5) . . . . ?
C71 P4 C65 C66 59.4(3) . . . . ?
C59 P4 C65 C66 -52.4(5) . . . . ?
Ni2 P4 C65 C66 -173.1(3) . . . . ?
C70 C65 C66 C67 -2.2(6) . . . . ?
P4 C65 C66 C67 -177.6(4) . . . . ?
C65 C66 C67 C68 2.3(8) . . . . ?
C66 C67 C68 C69 -0.7(8) . . . . ?
C67 C68 C69 C70 -1.0(8) . . . . ?
C66 C65 C70 C69 0.5(6) . . . . ?
P4 C65 C70 C69 175.9(3) . . . . ?
C68 C69 C70 C65 1.1(6) . . . . ?
C65 P4 C71 C72 -113.5(3) . . . . ?
C59A P4 C71 C72 5.2(4) . . . . ?
C59 P4 C71 C72 -7.2(5) . . . . ?
Ni2 P4 C71 C72 115.9(2) . . . . ?
C65 P4 C71 C76 67.5(3) . . . . ?
C59A P4 C71 C76 -173.8(4) . . . . ?
C59 P4 C71 C76 173.8(5) . . . . ?
Ni2 P4 C71 C76 -63.1(3) . . . . ?
C76 C71 C72 C73 -0.3(4) . . . . ?
P4 C71 C72 C73 -179.3(2) . . . . ?
C71 C72 C73 C74 1.9(5) . . . . ?
C72 C73 C74 C75 -1.7(5) . . . . ?
C73 C74 C75 C76 0.0(6) . . . . ?
C74 C75 C76 C71 1.6(6) . . . . ?
C72 C71 C76 C75 -1.3(5) . . . . ?
P4 C71 C76 C75 177.7(3) . . . . ?
Ni2 S3 C77 C78 165.1(12) . . . . ?
Ni2 S3 C77 S4 -8.1(6) . . . . ?
Ni2 S4 C77 C78 -164.7(14) . . . . ?
Ni2 S4 C77 S3 8.3(6) . . . . ?
S3 C77 C78 C79 8.5(18) . . . . ?
S4 C77 C78 C79 -179.9(11) . . . . ?
S3 C77 C78 C80 -168.0(8) . . . . ?
S4 C77 C78 C80 4(2) . . . . ?
C77 C78 C80 O2 -12.9(15) . . . . ?
C79 C78 C80 O2 170.5(9) . . . . ?
C77 C78 C80 N4 166.9(11) . . . . ?
C79 C78 C80 N4 -9.7(12) . . . . ?
Ni2 S4 C77A C78A -179.3(17) . . . . ?
Ni2 S4 C77A S3A 3.1(10) . . . . ?
Ni2 S3A C77A C78A 179.5(19) . . . . ?
Ni2 S3A C77A S4 -3.0(10) . . . . ?
S4 C77A C78A C80A 175.9(13) . . . . ?
S3A C77A C78A C80A -7(3) . . . . ?
S4 C77A C78A C79A 0(2) . . . . ?
S3A C77A C78A C79A 177.5(15) . . . . ?
C79A C78A C80A O2A -164.8(18) . . . . ?
C77A C78A C80A O2A 20(3) . . . . ?
C79A C78A C80A N4A 15.1(18) . . . . ?
C77A C78A C80A N4A -160.1(13) . . . . ?
