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#$Date: 2024-10-06 11:10:39 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295275 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/69/7716923.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_7716923
loop_
_publ_author_name
'Besleaga, Iuliana'
'Fesenko, Anastasia A.'
'Paul, Anup'
'Šljukić, Biljana'
'Rapta, Peter'
'Pombeiro, Armando J. L.'
'Shutalev, Anatoly D.'
'Arion, Vladimir B.'
_publ_section_title
;
 Nickel(ii) complexes with 14-membered bis-thiosemicarbazide and
 bis-isothiosemicarbazide ligands: synthesis, characterization and
 catalysis of oxygen evolution reaction
;
_journal_issue                   38
_journal_name_full               'Dalton Transactions'
_journal_page_first              15826
_journal_page_last               15841
_journal_paper_doi               10.1039/D4DT02182G
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C20 H32 N6 Ni S2'
_chemical_formula_sum            'C20 H32 N6 Ni S2'
_chemical_formula_weight         479.34
_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
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2024-01-09 deposited with the CCDC.	2024-08-21 downloaded from the CCDC.
;
_cell_angle_alpha                112.018(3)
_cell_angle_beta                 90.826(3)
_cell_angle_gamma                107.495(3)
_cell_formula_units_Z            4
_cell_length_a                   11.6032(10)
_cell_length_b                   13.6885(12)
_cell_length_c                   16.1127(13)
_cell_measurement_reflns_used    2569
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.46
_cell_measurement_theta_min      2.30
_cell_volume                     2239.3(3)
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            81029
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.577
_diffrn_reflns_theta_min         1.700
_exptl_absorpt_coefficient_mu    1.072
_exptl_absorpt_correction_T_max  0.9480
_exptl_absorpt_correction_T_min  0.8790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       stick
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         13710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0362
_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)+(0.0307P)²+1.1020P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0869
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9571
_reflns_number_total             13710
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02182g2.cif
_cod_data_source_block           iube252
_cod_depositor_comments
'Adding full bibliography for 7716919--7716923.cif.'
_cod_database_code               7716923
_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   0.775
_shelx_estimated_absorpt_t_max   0.948
_shelxl_version_number           2014-3
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 0.72223(2) 0.08083(2) 0.12891(2) 0.01915(6) Uani 1 1 d . . . . .
S1 S 0.74404(5) -0.24098(4) 0.10205(4) 0.03306(12) Uani 1 1 d . . . . .
S2 S 0.74224(5) 0.41533(4) 0.30239(4) 0.03930(13) Uani 1 1 d . . . . .
N1 N 0.87393(14) 0.06292(12) 0.12395(10) 0.0232(3) Uani 1 1 d . . . . .
N2 N 0.87703(14) -0.03965(12) 0.12058(11) 0.0277(3) Uani 1 1 d . . . . .
C3 C 0.76262(17) -0.10623(14) 0.10536(12) 0.0242(4) Uani 1 1 d . . . . .
N4 N 0.66730(13) -0.07426(11) 0.09372(10) 0.0218(3) Uani 1 1 d . . . . .
C5 C 0.54118(16) -0.15024(14) 0.07619(12) 0.0231(4) Uani 1 1 d . . . . .
H5 H 0.5288 -0.1803 0.1244 0.028 Uiso 1 1 calc R U . . .
C6 C 0.44730(16) -0.09158(14) 0.07664(12) 0.0227(4) Uani 1 1 d . . . . .
H6 H 0.4369 -0.0910 0.0151 0.027 Uiso 1 1 calc R U . . .
C7 C 0.47151(16) 0.02612(14) 0.14394(11) 0.0203(3) Uani 1 1 d . . . . .
N8 N 0.57593(13) 0.10195(12) 0.16064(10) 0.0205(3) Uani 1 1 d . . . . .
N9 N 0.58601(14) 0.21121(12) 0.21865(10) 0.0257(3) Uani 1 1 d . . . . .
C10 C 0.69858(17) 0.27526(14) 0.22252(12) 0.0245(4) Uani 1 1 d . . . . .
N11 N 0.77953(14) 0.23727(12) 0.17307(10) 0.0236(3) Uani 1 1 d . . . . .
C12 C 0.90368(16) 0.31249(14) 0.18056(13) 0.0251(4) Uani 1 1 d . . . . .
H12 H 0.9394 0.3523 0.2459 0.030 Uiso 1 1 calc R U . . .
C13 C 0.98628(17) 0.24801(15) 0.12963(13) 0.0263(4) Uani 1 1 d . . . . .
H13 H 0.9683 0.2332 0.0643 0.032 Uiso 1 1 calc R U . . .
C14 C 0.97685(17) 0.13818(15) 0.13408(13) 0.0259(4) Uani 1 1 d . . . . .
C15 C 0.5127(2) -0.24867(16) -0.01615(15) 0.0399(5) Uani 1 1 d . . . . .
H15A H 0.4277 -0.2966 -0.0253 0.060 Uiso 1 1 calc R U . . .
H15B H 0.5671 -0.2920 -0.0181 0.060 Uiso 1 1 calc R U . . .
H15C H 0.5253 -0.2204 -0.0640 0.060 Uiso 1 1 calc R U . . .
C16 C 0.9055(2) 0.39960(16) 0.14206(15) 0.0360(5) Uani 1 1 d . . . . .
H16A H 0.9890 0.4511 0.1526 0.054 Uiso 1 1 calc R U . . .
H16B H 0.8520 0.4414 0.1720 0.054 Uiso 1 1 calc R U . . .
H16C H 0.8765 0.3620 0.0769 0.054 Uiso 1 1 calc R U . . .
C17 C 0.32068(18) -0.15271(16) 0.09283(15) 0.0352(5) Uani 1 1 d . . . . .
H17A H 0.2756 -0.2178 0.0371 0.042 Uiso 1 1 calc R U . . .
H17B H 0.3279 -0.1787 0.1417 0.042 Uiso 1 1 calc R U . . .
C18 C 0.25655(18) -0.06512(17) 0.12011(15) 0.0376(5) Uani 1 1 d . . . . .
H18A H 0.1893 -0.0841 0.1544 0.045 Uiso 1 1 calc R U . . .
H18B H 0.2231 -0.0587 0.0662 0.045 Uiso 1 1 calc R U . . .
C19 C 0.35735(17) 0.04303(16) 0.17951(13) 0.0296(4) Uani 1 1 d . . . . .
H19A H 0.3444 0.1084 0.1733 0.036 Uiso 1 1 calc R U . . .
H19B H 0.3607 0.0540 0.2439 0.036 Uiso 1 1 calc R U . . .
C20 C 1.12313(18) 0.31437(18) 0.15953(16) 0.0386(5) Uani 1 1 d . . . . .
H20A H 1.1506 0.3659 0.1286 0.046 Uiso 1 1 calc R U . . .
H20B H 1.1401 0.3585 0.2257 0.046 Uiso 1 1 calc R U . . .
C21 C 1.18785(19) 0.22777(19) 0.13299(16) 0.0407(5) Uani 1 1 d . . . . .
H21A H 1.2655 0.2556 0.1739 0.049 Uiso 1 1 calc R U . . .
H21B H 1.2056 0.2098 0.0701 0.049 Uiso 1 1 calc R U . . .
C22 C 1.09922(17) 0.12492(17) 0.14176(15) 0.0345(5) Uani 1 1 d . . . . .
H22A H 1.1015 0.0554 0.0928 0.041 Uiso 1 1 calc R U . . .
H22B H 1.1195 0.1229 0.2009 0.041 Uiso 1 1 calc R U . . .
C23 C 0.9006(2) -0.24008(18) 0.10956(15) 0.0380(5) Uani 1 1 d . . . . .
H23A H 0.9456 -0.2045 0.0710 0.046 Uiso 1 1 calc R U . . .
H23B H 0.9417 -0.1964 0.1728 0.046 Uiso 1 1 calc R U . . .
C24 C 0.9015(3) -0.3595(2) 0.07855(17) 0.0533(7) Uani 1 1 d . . . . .
H24A H 0.9855 -0.3587 0.0881 0.080 Uiso 1 1 calc R U . . .
H24B H 0.8688 -0.4002 0.0141 0.080 Uiso 1 1 calc R U . . .
H24C H 0.8509 -0.3964 0.1135 0.080 Uiso 1 1 calc R U . . .
C25 C 0.6018(2) 0.42817(17) 0.34303(15) 0.0377(5) Uani 1 1 d . . . . .
H25A H 0.5572 0.3599 0.3523 0.045 Uiso 1 1 calc R U . . .
H25B H 0.6212 0.4920 0.4025 0.045 Uiso 1 1 calc R U . . .
C26 C 0.5201(2) 0.4451(2) 0.28061(18) 0.0560(7) Uani 1 1 d . . . . .
H26A H 0.4473 0.4549 0.3081 0.084 Uiso 1 1 calc R U . . .
H26B H 0.4955 0.3798 0.2229 0.084 Uiso 1 1 calc R U . . .
H26C H 0.5639 0.5118 0.2700 0.084 Uiso 1 1 calc R U . . .
C33 C 0.47704(16) -0.02597(14) 0.61648(12) 0.0215(3) Uani 1 1 d . . . . .
N34 N 0.58080(13) 0.05076(11) 0.63360(10) 0.0204(3) Uani 1 1 d . . . . .
N35 N 0.58590(14) 0.15990(12) 0.68793(11) 0.0254(3) Uani 1 1 d . . . . .
C36 C 0.69967(17) 0.22594(14) 0.69749(12) 0.0239(4) Uani 1 1 d . . . . .
N37 N 0.78651(13) 0.18922(11) 0.65590(10) 0.0222(3) Uani 1 1 d . . . . .
C38 C 0.91298(16) 0.26474(14) 0.67082(13) 0.0234(4) Uani 1 1 d . . . . .
H38 H 0.9426 0.3013 0.7373 0.028 Uiso 1 1 calc R U . . .
C39 C 0.99868(16) 0.20156(15) 0.62359(13) 0.0247(4) Uani 1 1 d . . . . .
H39 H 0.9851 0.1870 0.5580 0.030 Uiso 1 1 calc R U . . .
C40 C 0.98675(16) 0.09177(15) 0.62899(12) 0.0231(4) Uani 1 1 d . . . . .
C41 C 0.5262(2) -0.29739(17) 0.46090(16) 0.0460(6) Uani 1 1 d . . . . .
H41A H 0.4437 -0.3501 0.4517 0.069 Uiso 1 1 calc R U . . .
H41B H 0.5860 -0.3356 0.4583 0.069 Uiso 1 1 calc R U . . .
H41C H 0.5337 -0.2683 0.4134 0.069 Uiso 1 1 calc R U . . .
C42 C 0.92460(18) 0.35608(16) 0.63504(14) 0.0318(4) Uani 1 1 d . . . . .
H42A H 1.0088 0.4076 0.6515 0.048 Uiso 1 1 calc R U . . .
H42B H 0.8691 0.3972 0.6618 0.048 Uiso 1 1 calc R U . . .
H42C H 0.9033 0.3218 0.5691 0.048 Uiso 1 1 calc R U . . .
C43 C 0.32904(17) -0.20565(16) 0.56948(15) 0.0335(5) Uani 1 1 d . . . . .
H43A H 0.2844 -0.2721 0.5144 0.040 Uiso 1 1 calc R U . . .
H43B H 0.3378 -0.2297 0.6193 0.040 Uiso 1 1 calc R U . . .
C44 C 0.26252(18) -0.12006(16) 0.59517(15) 0.0352(5) Uani 1 1 d . . . . .
H44A H 0.1979 -0.1377 0.6318 0.042 Uiso 1 1 calc R U . . .
H44B H 0.2251 -0.1180 0.5405 0.042 Uiso 1 1 calc R U . . .
C45 C 0.36229(17) -0.00901(16) 0.65031(14) 0.0299(4) Uani 1 1 d . . . . .
H45A H 0.3472 0.0531 0.6397 0.036 Uiso 1 1 calc R U . . .
H45B H 0.3666 0.0074 0.7158 0.036 Uiso 1 1 calc R U . . .
C46 C 1.13471(17) 0.26916(17) 0.65831(15) 0.0339(5) Uani 1 1 d . . . . .
H46A H 1.1659 0.3191 0.6265 0.041 Uiso 1 1 calc R U . . .
H46B H 1.1469 0.3151 0.7240 0.041 Uiso 1 1 calc R U . . .
C47 C 1.20073(18) 0.18321(17) 0.63868(15) 0.0341(5) Uani 1 1 d . . . . .
H47A H 1.2737 0.2117 0.6844 0.041 Uiso 1 1 calc R U . . .
H47B H 1.2268 0.1659 0.5780 0.041 Uiso 1 1 calc R U . . .
C48 C 1.10801(17) 0.07918(16) 0.64294(14) 0.0294(4) Uani 1 1 d . . . . .
H48A H 1.1136 0.0105 0.5949 0.035 Uiso 1 1 calc R U . . .
H48B H 1.1220 0.0759 0.7024 0.035 Uiso 1 1 calc R U . . .
C49 C 0.9022(2) -0.29168(18) 0.59847(16) 0.0394(5) Uani 1 1 d . . . . .
H49A H 0.9493 -0.2593 0.5588 0.047 Uiso 1 1 calc R U . . .
H49B H 0.9427 -0.2465 0.6617 0.047 Uiso 1 1 calc R U . . .
Ni2 Ni 0.73052(2) 0.03229(2) 0.61106(2) 0.01903(6) Uani 1 1 d . . . . .
S3 S 0.74730(5) -0.28975(4) 0.58817(4) 0.03736(13) Uani 1 1 d . . . . .
S4 S 0.73011(5) 0.36666(4) 0.77312(4) 0.03802(13) Uani 1 1 d . . . . .
N27 N 0.88282(14) 0.01597(12) 0.61461(10) 0.0225(3) Uani 1 1 d . . . . .
N28 N 0.88418(14) -0.08737(12) 0.61164(11) 0.0268(3) Uani 1 1 d . . . . .
C29 C 0.76916(17) -0.15429(14) 0.59195(12) 0.0240(4) Uani 1 1 d . . . . .
N30 N 0.67538(14) -0.12303(11) 0.57577(10) 0.0221(3) Uani 1 1 d . . . . .
C31 C 0.54981(17) -0.20063(14) 0.55350(13) 0.0255(4) Uani 1 1 d . . . . .
H31 H 0.5348 -0.2326 0.6005 0.031 Uiso 1 1 calc R U . . .
C32 C 0.45428(16) -0.14422(14) 0.55210(12) 0.0234(4) Uani 1 1 d . . . . .
H32 H 0.4428 -0.1465 0.4897 0.028 Uiso 1 1 calc R U . . .
C50 C 0.8980(3) -0.4118(2) 0.57106(17) 0.0547(7) Uani 1 1 d . . . . .
H50A H 0.9805 -0.4134 0.5824 0.082 Uiso 1 1 calc R U . . .
H50B H 0.8662 -0.4540 0.5066 0.082 Uiso 1 1 calc R U . . .
H50C H 0.8446 -0.4455 0.6066 0.082 Uiso 1 1 calc R U . . .
C51 C 0.58277(19) 0.36476(16) 0.80893(15) 0.0359(5) Uani 1 1 d . . . . .
H51A H 0.5261 0.3571 0.7586 0.043 Uiso 1 1 calc R U . . .
H51B H 0.5483 0.2998 0.8251 0.043 Uiso 1 1 calc R U . . .
C52 C 0.5953(2) 0.4706(2) 0.88928(18) 0.0560(7) Uani 1 1 d . . . . .
H52A H 0.5146 0.4697 0.9070 0.084 Uiso 1 1 calc R U . . .
H52B H 0.6307 0.5349 0.8735 0.084 Uiso 1 1 calc R U . . .
H52C H 0.6487 0.4764 0.9398 0.084 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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ni1 N8 167.02(6) . . ?
N1 Ni1 N4 83.06(6) . . ?
N8 Ni1 N4 96.46(6) . . ?
N1 Ni1 N11 96.35(6) . . ?
N8 Ni1 N11 83.16(6) . . ?
N4 Ni1 N11 175.73(7) . . ?
C3 S1 C23 102.08(10) . . ?
C10 S2 C25 103.38(9) . . ?
C14 N1 N2 116.98(15) . . ?
C14 N1 Ni1 126.92(13) . . ?
N2 N1 Ni1 115.54(11) . . ?
C3 N2 N1 107.20(14) . . ?
N2 C3 N4 122.63(16) . . ?
N2 C3 S1 115.14(13) . . ?
N4 C3 S1 122.22(14) . . ?
C3 N4 C5 121.49(14) . . ?
C3 N4 Ni1 108.75(12) . . ?
C5 N4 Ni1 128.37(11) . . ?
N4 C5 C6 112.26(14) . . ?
N4 C5 C15 112.26(15) . . ?
C6 C5 C15 106.46(15) . . ?
N4 C5 H5 108.6 . . ?
C6 C5 H5 108.6 . . ?
C15 C5 H5 108.6 . . ?
C7 C6 C5 119.67(15) . . ?
C7 C6 C17 102.27(15) . . ?
C5 C6 C17 113.47(15) . . ?
C7 C6 H6 106.9 . . ?
C5 C6 H6 106.9 . . ?
C17 C6 H6 106.9 . . ?
N8 C7 C19 126.15(16) . . ?
N8 C7 C6 122.16(15) . . ?
C19 C7 C6 111.43(15) . . ?
C7 N8 N9 117.60(14) . . ?
C7 N8 Ni1 126.86(12) . . ?
N9 N8 Ni1 115.00(11) . . ?
C10 N9 N8 107.07(14) . . ?
N9 C10 N11 123.09(16) . . ?
N9 C10 S2 116.49(14) . . ?
N11 C10 S2 120.32(13) . . ?
C10 N11 C12 120.61(15) . . ?
C10 N11 Ni1 108.10(11) . . ?
C12 N11 Ni1 128.79(12) . . ?
N11 C12 C16 112.41(15) . . ?
N11 C12 C13 111.59(14) . . ?
C16 C12 C13 107.07(16) . . ?
N11 C12 H12 108.6 . . ?
C16 C12 H12 108.6 . . ?
C13 C12 H12 108.6 . . ?
C14 C13 C12 119.20(15) . . ?
C14 C13 C20 102.78(16) . . ?
C12 C13 C20 113.35(16) . . ?
C14 C13 H13 106.9 . . ?
C12 C13 H13 106.9 . . ?
C20 C13 H13 106.9 . . ?
N1 C14 C22 125.52(17) . . ?
N1 C14 C13 122.34(17) . . ?
C22 C14 C13 111.85(16) . . ?
C5 C15 H15A 109.5 . . ?
C5 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C5 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C6 104.29(16) . . ?
C18 C17 H17A 110.9 . . ?
C6 C17 H17A 110.9 . . ?
C18 C17 H17B 110.9 . . ?
C6 C17 H17B 110.9 . . ?
H17A C17 H17B 108.9 . . ?
C17 C18 C19 103.95(16) . . ?
C17 C18 H18A 111.0 . . ?
C19 C18 H18A 111.0 . . ?
C17 C18 H18B 111.0 . . ?
C19 C18 H18B 111.0 . . ?
H18A C18 H18B 109.0 . . ?
C7 C19 C18 103.70(15) . . ?
C7 C19 H19A 111.0 . . ?
C18 C19 H19A 111.0 . . ?
C7 C19 H19B 111.0 . . ?
C18 C19 H19B 111.0 . . ?
H19A C19 H19B 109.0 . . ?
C21 C20 C13 105.75(17) . . ?
C21 C20 H20A 110.6 . . ?
C13 C20 H20A 110.6 . . ?
C21 C20 H20B 110.6 . . ?
C13 C20 H20B 110.6 . . ?
H20A C20 H20B 108.7 . . ?
C20 C21 C22 105.35(17) . . ?
C20 C21 H21A 110.7 . . ?
C22 C21 H21A 110.7 . . ?
C20 C21 H21B 110.7 . . ?
C22 C21 H21B 110.7 . . ?
H21A C21 H21B 108.8 . . ?
C14 C22 C21 104.40(17) . . ?
C14 C22 H22A 110.9 . . ?
C21 C22 H22A 110.9 . . ?
C14 C22 H22B 110.9 . . ?
C21 C22 H22B 110.9 . . ?
H22A C22 H22B 108.9 . . ?
C24 C23 S1 109.46(17) . . ?
C24 C23 H23A 109.8 . . ?
S1 C23 H23A 109.8 . . ?
C24 C23 H23B 109.8 . . ?
S1 C23 H23B 109.8 . . ?
H23A C23 H23B 108.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 S2 113.78(17) . . ?
C26 C25 H25A 108.8 . . ?
S2 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
S2 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N34 C33 C45 125.60(16) . . ?
N34 C33 C32 122.83(16) . . ?
C45 C33 C32 111.37(15) . . ?
C33 N34 N35 116.72(14) . . ?
C33 N34 Ni2 127.30(12) . . ?
N35 N34 Ni2 115.16(11) . . ?
C36 N35 N34 107.37(14) . . ?
N35 C36 N37 122.98(16) . . ?
N35 C36 S4 114.85(13) . . ?
N37 C36 S4 122.13(14) . . ?
C36 N37 C38 121.24(14) . . ?
C36 N37 Ni2 108.30(11) . . ?
C38 N37 Ni2 127.99(11) . . ?
N37 C38 C42 112.93(15) . . ?
N37 C38 C39 111.78(14) . . ?
C42 C38 C39 106.45(15) . . ?
N37 C38 H38 108.5 . . ?
C42 C38 H38 108.5 . . ?
C39 C38 H38 108.5 . . ?
C40 C39 C38 118.61(15) . . ?
C40 C39 C46 103.11(15) . . ?
C38 C39 C46 113.20(15) . . ?
C40 C39 H39 107.1 . . ?
C38 C39 H39 107.1 . . ?
C46 C39 H39 107.1 . . ?
N27 C40 C48 125.56(17) . . ?
N27 C40 C39 122.05(16) . . ?
C48 C40 C39 112.09(16) . . ?
C31 C41 H41A 109.5 . . ?
C31 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C31 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C32 104.57(15) . . ?
C44 C43 H43A 110.8 . . ?
C32 C43 H43A 110.8 . . ?
C44 C43 H43B 110.8 . . ?
C32 C43 H43B 110.8 . . ?
H43A C43 H43B 108.9 . . ?
C43 C44 C45 104.31(15) . . ?
C43 C44 H44A 110.9 . . ?
C45 C44 H44A 110.9 . . ?
C43 C44 H44B 110.9 . . ?
C45 C44 H44B 110.9 . . ?
H44A C44 H44B 108.9 . . ?
C33 C45 C44 104.08(15) . . ?
C33 C45 H45A 110.9 . . ?
C44 C45 H45A 110.9 . . ?
C33 C45 H45B 110.9 . . ?
C44 C45 H45B 110.9 . . ?
H45A C45 H45B 109.0 . . ?
C47 C46 C39 105.92(16) . . ?
C47 C46 H46A 110.6 . . ?
C39 C46 H46A 110.6 . . ?
C47 C46 H46B 110.6 . . ?
C39 C46 H46B 110.6 . . ?
H46A C46 H46B 108.7 . . ?
C46 C47 C48 105.66(16) . . ?
C46 C47 H47A 110.6 . . ?
C48 C47 H47A 110.6 . . ?
C46 C47 H47B 110.6 . . ?
C48 C47 H47B 110.6 . . ?
H47A C47 H47B 108.7 . . ?
C40 C48 C47 104.71(16) . . ?
C40 C48 H48A 110.8 . . ?
C47 C48 H48A 110.8 . . ?
C40 C48 H48B 110.8 . . ?
C47 C48 H48B 110.8 . . ?
H48A C48 H48B 108.9 . . ?
C50 C49 S3 108.67(18) . . ?
C50 C49 H49A 110.0 . . ?
S3 C49 H49A 110.0 . . ?
C50 C49 H49B 110.0 . . ?
S3 C49 H49B 110.0 . . ?
H49A C49 H49B 108.3 . . ?
N27 Ni2 N34 167.27(6) . . ?
N27 Ni2 N30 83.19(6) . . ?
N34 Ni2 N30 95.98(6) . . ?
N27 Ni2 N37 96.48(6) . . ?
N34 Ni2 N37 83.36(6) . . ?
N30 Ni2 N37 175.52(7) . . ?
C29 S3 C49 102.60(10) . . ?
C36 S4 C51 101.97(9) . . ?
C40 N27 N28 116.76(15) . . ?
C40 N27 Ni2 127.17(12) . . ?
N28 N27 Ni2 115.62(11) . . ?
C29 N28 N27 106.93(14) . . ?
N28 C29 N30 123.03(16) . . ?
N28 C29 S3 115.18(13) . . ?
N30 C29 S3 121.79(14) . . ?
C29 N30 C31 120.90(14) . . ?
C29 N30 Ni2 108.74(12) . . ?
C31 N30 Ni2 129.03(11) . . ?
N30 C31 C41 112.79(16) . . ?
N30 C31 C32 112.93(14) . . ?
C41 C31 C32 106.47(16) . . ?
N30 C31 H31 108.2 . . ?
C41 C31 H31 108.2 . . ?
C32 C31 H31 108.2 . . ?
C33 C32 C43 102.65(15) . . ?
C33 C32 C31 119.82(15) . . ?
C43 C32 C31 113.25(15) . . ?
C33 C32 H32 106.8 . . ?
C43 C32 H32 106.8 . . ?
C31 C32 H32 106.8 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 S4 110.16(16) . . ?
C52 C51 H51A 109.6 . . ?
S4 C51 H51A 109.6 . . ?
C52 C51 H51B 109.6 . . ?
S4 C51 H51B 109.6 . . ?
H51A C51 H51B 108.1 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 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 N1 1.8476(15) . ?
Ni1 N8 1.8535(15) . ?
Ni1 N4 1.8729(14) . ?
Ni1 N11 1.8767(14) . ?
S1 C3 1.7717(18) . ?
S1 C23 1.815(2) . ?
S2 C10 1.7709(18) . ?
S2 C25 1.798(2) . ?
N1 C14 1.282(2) . ?
N1 N2 1.396(2) . ?
N2 C3 1.322(2) . ?
C3 N4 1.340(2) . ?
N4 C5 1.468(2) . ?
C5 C6 1.534(2) . ?
C5 C15 1.534(3) . ?
C5 H5 1.0000 . ?
C6 C7 1.503(2) . ?
C6 C17 1.537(3) . ?
C6 H6 1.0000 . ?
C7 N8 1.282(2) . ?
C7 C19 1.498(2) . ?
N8 N9 1.4028(19) . ?
N9 C10 1.322(2) . ?
C10 N11 1.339(2) . ?
N11 C12 1.470(2) . ?
C12 C16 1.532(3) . ?
C12 C13 1.536(3) . ?
C12 H12 1.0000 . ?
C13 C14 1.503(3) . ?
C13 C20 1.537(3) . ?
C13 H13 1.0000 . ?
C14 C22 1.494(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.528(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.530(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.522(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.531(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.523(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.498(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C33 N34 1.281(2) . ?
C33 C45 1.495(2) . ?
C33 C32 1.497(2) . ?
N34 N35 1.4023(19) . ?
N34 Ni2 1.8513(14) . ?
N35 C36 1.325(2) . ?
C36 N37 1.337(2) . ?
C36 S4 1.7716(18) . ?
N37 C38 1.474(2) . ?
N37 Ni2 1.8820(14) . ?
C38 C42 1.535(2) . ?
C38 C39 1.537(2) . ?
C38 H38 1.0000 . ?
C39 C40 1.503(2) . ?
C39 C46 1.539(3) . ?
C39 H39 1.0000 . ?
C40 N27 1.282(2) . ?
C40 C48 1.492(2) . ?
C41 C31 1.531(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.526(3) . ?
C43 C32 1.533(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.530(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.530(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.531(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.519(3) . ?
C49 S3 1.811(2) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
Ni2 N27 1.8493(15) . ?
Ni2 N30 1.8757(14) . ?
S3 C29 1.7716(18) . ?
S4 C51 1.808(2) . ?
N27 N28 1.4022(19) . ?
N28 C29 1.325(2) . ?
C29 N30 1.338(2) . ?
N30 C31 1.466(2) . ?
C31 C32 1.534(2) . ?
C31 H31 1.0000 . ?
C32 H32 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.503(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
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
C15 H15B S1 0.98 2.54 3.221(2) 126.3 .
C16 H16B S2 0.98 2.56 3.206(2) 123.8 .
C41 H41B S3 0.98 2.54 3.213(2) 125.5 .
C42 H42A S2 0.98 3.02 4.000(2) 173.6 2_766
C42 H42B S4 0.98 2.50 3.188(2) 127.3 .
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
N8 Ni1 N1 C14 -97.2(3) . . . . ?
N4 Ni1 N1 C14 174.17(17) . . . . ?
N11 Ni1 N1 C14 -10.09(17) . . . . ?
N8 Ni1 N1 N2 73.9(3) . . . . ?
N4 Ni1 N1 N2 -14.79(12) . . . . ?
N11 Ni1 N1 N2 160.95(12) . . . . ?
C14 N1 N2 C3 -176.86(16) . . . . ?
Ni1 N1 N2 C3 11.17(18) . . . . ?
N1 N2 C3 N4 1.6(2) . . . . ?
N1 N2 C3 S1 -178.02(12) . . . . ?
C23 S1 C3 N2 -6.16(17) . . . . ?
C23 S1 C3 N4 174.19(16) . . . . ?
N2 C3 N4 C5 179.50(16) . . . . ?
S1 C3 N4 C5 -0.9(2) . . . . ?
N2 C3 N4 Ni1 -12.9(2) . . . . ?
S1 C3 N4 Ni1 166.71(10) . . . . ?
N1 Ni1 N4 C3 14.21(12) . . . . ?
N8 Ni1 N4 C3 -152.73(12) . . . . ?
N1 Ni1 N4 C5 -179.32(15) . . . . ?
N8 Ni1 N4 C5 13.75(15) . . . . ?
C3 N4 C5 C6 173.05(16) . . . . ?
Ni1 N4 C5 C6 8.1(2) . . . . ?
C3 N4 C5 C15 -67.1(2) . . . . ?
Ni1 N4 C5 C15 127.99(15) . . . . ?
N4 C5 C6 C7 -38.3(2) . . . . ?
C15 C5 C6 C7 -161.50(16) . . . . ?
N4 C5 C6 C17 -159.23(15) . . . . ?
C15 C5 C6 C17 77.6(2) . . . . ?
C5 C6 C7 N8 44.3(2) . . . . ?
C17 C6 C7 N8 170.70(17) . . . . ?
C5 C6 C7 C19 -141.23(17) . . . . ?
C17 C6 C7 C19 -14.9(2) . . . . ?
C19 C7 N8 N9 1.0(3) . . . . ?
C6 C7 N8 N9 174.58(15) . . . . ?
C19 C7 N8 Ni1 172.08(14) . . . . ?
C6 C7 N8 Ni1 -14.3(2) . . . . ?
N1 Ni1 N8 C7 -98.5(3) . . . . ?
N4 Ni1 N8 C7 -11.38(16) . . . . ?
N11 Ni1 N8 C7 172.90(16) . . . . ?
N1 Ni1 N8 N9 72.8(3) . . . . ?
N4 Ni1 N8 N9 159.91(12) . . . . ?
N11 Ni1 N8 N9 -15.81(12) . . . . ?
C7 N8 N9 C10 -177.05(16) . . . . ?
Ni1 N8 N9 C10 10.80(18) . . . . ?
N8 N9 C10 N11 4.1(2) . . . . ?
N8 N9 C10 S2 -172.43(12) . . . . ?
C25 S2 C10 N9 -8.03(17) . . . . ?
C25 S2 C10 N11 175.36(16) . . . . ?
N9 C10 N11 C12 -179.75(17) . . . . ?
S2 C10 N11 C12 -3.4(2) . . . . ?
N9 C10 N11 Ni1 -16.2(2) . . . . ?
S2 C10 N11 Ni1 160.19(10) . . . . ?
N1 Ni1 N11 C10 -150.63(13) . . . . ?
N8 Ni1 N11 C10 16.30(12) . . . . ?
N1 Ni1 N11 C12 11.17(16) . . . . ?
N8 Ni1 N11 C12 178.10(16) . . . . ?
C10 N11 C12 C16 -68.7(2) . . . . ?
Ni1 N11 C12 C16 131.52(15) . . . . ?
C10 N11 C12 C13 171.03(16) . . . . ?
Ni1 N11 C12 C13 11.2(2) . . . . ?
N11 C12 C13 C14 -40.2(2) . . . . ?
C16 C12 C13 C14 -163.61(16) . . . . ?
N11 C12 C13 C20 -161.36(16) . . . . ?
C16 C12 C13 C20 75.2(2) . . . . ?
N2 N1 C14 C22 0.5(3) . . . . ?
Ni1 N1 C14 C22 171.48(15) . . . . ?
N2 N1 C14 C13 173.84(16) . . . . ?
Ni1 N1 C14 C13 -15.2(3) . . . . ?
C12 C13 C14 N1 45.5(3) . . . . ?
C20 C13 C14 N1 171.79(18) . . . . ?
C12 C13 C14 C22 -140.40(18) . . . . ?
C20 C13 C14 C22 -14.1(2) . . . . ?
C7 C6 C17 C18 32.4(2) . . . . ?
C5 C6 C17 C18 162.73(16) . . . . ?
C6 C17 C18 C19 -38.6(2) . . . . ?
N8 C7 C19 C18 165.67(18) . . . . ?
C6 C7 C19 C18 -8.5(2) . . . . ?
C17 C18 C19 C7 28.7(2) . . . . ?
C14 C13 C20 C21 28.0(2) . . . . ?
C12 C13 C20 C21 157.97(17) . . . . ?
C13 C20 C21 C22 -32.1(2) . . . . ?
N1 C14 C22 C21 168.70(19) . . . . ?
C13 C14 C22 C21 -5.2(2) . . . . ?
C20 C21 C22 C14 22.7(2) . . . . ?
C3 S1 C23 C24 -162.41(16) . . . . ?
C10 S2 C25 C26 -79.51(17) . . . . ?
C45 C33 N34 N35 -0.8(3) . . . . ?
C32 C33 N34 N35 173.64(15) . . . . ?
C45 C33 N34 Ni2 168.28(14) . . . . ?
C32 C33 N34 Ni2 -17.3(3) . . . . ?
C33 N34 N35 C36 -179.98(16) . . . . ?
Ni2 N34 N35 C36 9.63(18) . . . . ?
N34 N35 C36 N37 3.6(2) . . . . ?
N34 N35 C36 S4 -174.23(12) . . . . ?
N35 C36 N37 C38 -177.89(16) . . . . ?
S4 C36 N37 C38 -0.2(2) . . . . ?
N35 C36 N37 Ni2 -14.4(2) . . . . ?
S4 C36 N37 Ni2 163.34(10) . . . . ?
C36 N37 C38 C42 -65.7(2) . . . . ?
Ni2 N37 C38 C42 134.24(14) . . . . ?
C36 N37 C38 C39 174.26(16) . . . . ?
Ni2 N37 C38 C39 14.2(2) . . . . ?
N37 C38 C39 C40 -42.9(2) . . . . ?
C42 C38 C39 C40 -166.61(16) . . . . ?
N37 C38 C39 C46 -163.87(16) . . . . ?
C42 C38 C39 C46 72.4(2) . . . . ?
C38 C39 C40 N27 46.4(2) . . . . ?
C46 C39 C40 N27 172.44(17) . . . . ?
C38 C39 C40 C48 -139.48(17) . . . . ?
C46 C39 C40 C48 -13.5(2) . . . . ?
C32 C43 C44 C45 -36.6(2) . . . . ?
N34 C33 C45 C44 168.57(18) . . . . ?
C32 C33 C45 C44 -6.4(2) . . . . ?
C43 C44 C45 C33 26.2(2) . . . . ?
C40 C39 C46 C47 26.1(2) . . . . ?
C38 C39 C46 C47 155.54(16) . . . . ?
C39 C46 C47 C48 -29.7(2) . . . . ?
N27 C40 C48 C47 169.35(18) . . . . ?
C39 C40 C48 C47 -4.5(2) . . . . ?
C46 C47 C48 C40 20.9(2) . . . . ?
C33 N34 Ni2 N27 -93.3(3) . . . . ?
N35 N34 Ni2 N27 75.9(3) . . . . ?
C33 N34 Ni2 N30 -7.70(16) . . . . ?
N35 N34 Ni2 N30 161.50(12) . . . . ?
C33 N34 Ni2 N37 176.76(16) . . . . ?
N35 N34 Ni2 N37 -14.04(12) . . . . ?
C36 N37 Ni2 N27 -152.67(12) . . . . ?
C38 N37 Ni2 N27 9.43(15) . . . . ?
C36 N37 Ni2 N34 14.52(12) . . . . ?
C38 N37 Ni2 N34 176.61(15) . . . . ?
C50 C49 S3 C29 -164.82(16) . . . . ?
N35 C36 S4 C51 -0.71(17) . . . . ?
N37 C36 S4 C51 -178.57(16) . . . . ?
C48 C40 N27 N28 -0.2(3) . . . . ?
C39 C40 N27 N28 173.10(16) . . . . ?
C48 C40 N27 Ni2 171.77(14) . . . . ?
C39 C40 N27 Ni2 -15.0(3) . . . . ?
N34 Ni2 N27 C40 -98.7(3) . . . . ?
N30 Ni2 N27 C40 174.28(16) . . . . ?
N37 Ni2 N27 C40 -10.22(17) . . . . ?
N34 Ni2 N27 N28 73.3(3) . . . . ?
N30 Ni2 N27 N28 -13.70(12) . . . . ?
N37 Ni2 N27 N28 161.80(12) . . . . ?
C40 N27 N28 C29 -177.06(16) . . . . ?
Ni2 N27 N28 C29 10.05(18) . . . . ?
N27 N28 C29 N30 2.1(2) . . . . ?
N27 N28 C29 S3 -177.98(12) . . . . ?
C49 S3 C29 N28 -7.83(17) . . . . ?
C49 S3 C29 N30 172.07(16) . . . . ?
N28 C29 N30 C31 179.47(17) . . . . ?
S3 C29 N30 C31 -0.4(2) . . . . ?
N28 C29 N30 Ni2 -12.6(2) . . . . ?
S3 C29 N30 Ni2 167.54(10) . . . . ?
N27 Ni2 N30 C29 13.44(12) . . . . ?
N34 Ni2 N30 C29 -153.77(12) . . . . ?
N27 Ni2 N30 C31 -179.89(16) . . . . ?
N34 Ni2 N30 C31 12.90(16) . . . . ?
C29 N30 C31 C41 -68.3(2) . . . . ?
Ni2 N30 C31 C41 126.44(16) . . . . ?
C29 N30 C31 C32 170.93(16) . . . . ?
Ni2 N30 C31 C32 5.7(2) . . . . ?
N34 C33 C32 C43 169.08(17) . . . . ?
C45 C33 C32 C43 -15.8(2) . . . . ?
N34 C33 C32 C31 42.6(3) . . . . ?
C45 C33 C32 C31 -142.31(17) . . . . ?
C44 C43 C32 C33 31.8(2) . . . . ?
C44 C43 C32 C31 162.44(16) . . . . ?
N30 C31 C32 C33 -34.0(2) . . . . ?
C41 C31 C32 C33 -158.29(17) . . . . ?
N30 C31 C32 C43 -155.38(16) . . . . ?
C41 C31 C32 C43 80.3(2) . . . . ?
C36 S4 C51 C52 167.40(17) . . . . ?
