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#$Date: 2024-10-06 11:08:15 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295267 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/68/7716830.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_7716830
loop_
_publ_author_name
'Debnath, Suparno'
'Giri, Sandip'
'Mani, Ganesan'
_publ_section_title
;
 Selective synthesis of the missing tiara-like Ni₁₀,
 Ni₅ and Ni₆ thiolates by the C-S bond cleavage of
 bis(thioether) molecules with a DFT study.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14875
_journal_page_last               14886
_journal_paper_doi               10.1039/d4dt02047b
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C70 H70 Ni5 S10'
_chemical_formula_weight         1525.41
_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
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-07-12 deposited with the CCDC.	2024-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.3490(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.0792(6)
_cell_length_b                   12.2511(5)
_cell_length_c                   33.0819(12)
_cell_measurement_reflns_used    256724
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.105
_cell_measurement_theta_min      2.047
_cell_volume                     6910.2(4)
_computing_molecular_graphics    ortep
_computing_publication_material  ciftab
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'D8 QUEST'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            256724
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.105
_diffrn_reflns_theta_min         2.047
_diffrn_source                   'Fine focused sealed tube'
_exptl_absorpt_coefficient_mu    1.680
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_description       needle
_exptl_crystal_F_000             3160
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.067
_exptl_transmission_factor_max   0.7455
_exptl_transmission_factor_min   0.6753
_refine_diff_density_max         1.088
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         15238
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0227P)²+5.6851P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0609
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12708
_reflns_number_total             15238
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02047b2.cif
_cod_data_source_block           Ni5
_cod_depositor_comments
'Adding full bibliography for 7716829--7716831.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7716830
_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.
;
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
C1 C 0.49090(12) 0.16308(17) 0.39538(7) 0.0254(5) Uani 1 1 d . . . . .
H1A H 0.542067 0.192265 0.387808 0.030 Uiso 1 1 calc R U . . .
H1B H 0.491800 0.158266 0.425280 0.030 Uiso 1 1 calc R U . . .
C2 C 0.47823(11) 0.05162(16) 0.37733(6) 0.0196(4) Uani 1 1 d . . . . .
C3 C 0.43598(13) -0.02718(19) 0.39685(7) 0.0300(5) Uani 1 1 d . . . . .
H3 H 0.414681 -0.010690 0.422030 0.036 Uiso 1 1 calc R U . . .
C4 C 0.42461(14) -0.1300(2) 0.37985(9) 0.0415(6) Uani 1 1 d . . . . .
H4 H 0.396078 -0.183754 0.393542 0.050 Uiso 1 1 calc R U . . .
C5 C 0.45476(15) -0.15418(19) 0.34300(9) 0.0418(6) Uani 1 1 d . . . . .
H5 H 0.446910 -0.224442 0.331305 0.050 Uiso 1 1 calc R U . . .
C6 C 0.49596(16) -0.07649(19) 0.32346(7) 0.0367(6) Uani 1 1 d . . . . .
H6 H 0.516257 -0.092876 0.298025 0.044 Uiso 1 1 calc R U . . .
C7 C 0.50829(13) 0.02558(17) 0.34041(6) 0.0261(5) Uani 1 1 d . . . . .
H7 H 0.537589 0.078456 0.326690 0.031 Uiso 1 1 calc R U . . .
C8 C 0.32940(13) 0.33993(16) 0.50377(6) 0.0227(4) Uani 1 1 d . . . . .
H8A H 0.362501 0.396347 0.517728 0.027 Uiso 1 1 calc R U . . .
H8B H 0.279676 0.374859 0.493808 0.027 Uiso 1 1 calc R U . . .
C9 C 0.31203(12) 0.25077(16) 0.53335(6) 0.0209(4) Uani 1 1 d . . . . .
C10 C 0.23642(13) 0.21296(18) 0.53691(6) 0.0279(5) Uani 1 1 d . . . . .
H10 H 0.194653 0.242645 0.520145 0.033 Uiso 1 1 calc R U . . .
C11 C 0.22089(14) 0.1318(2) 0.56484(7) 0.0343(5) Uani 1 1 d . . . . .
H11 H 0.168844 0.105844 0.566874 0.041 Uiso 1 1 calc R U . . .
C12 C 0.28112(15) 0.08912(19) 0.58952(7) 0.0346(6) Uani 1 1 d . . . . .
H12 H 0.270529 0.034036 0.608659 0.041 Uiso 1 1 calc R U . . .
C13 C 0.35709(14) 0.12649(18) 0.58643(7) 0.0308(5) Uani 1 1 d . . . . .
H13 H 0.398519 0.097355 0.603565 0.037 Uiso 1 1 calc R U . . .
C14 C 0.37261(13) 0.20616(17) 0.55843(6) 0.0247(4) Uani 1 1 d . . . . .
H14 H 0.424900 0.230870 0.556198 0.030 Uiso 1 1 calc R U . . .
C15 C 0.54833(12) 0.56318(17) 0.37882(7) 0.0240(4) Uani 1 1 d . . . . .
H15A H 0.558791 0.624949 0.360609 0.029 Uiso 1 1 calc R U . . .
H15B H 0.545041 0.592124 0.406610 0.029 Uiso 1 1 calc R U . . .
C16 C 0.61359(11) 0.48126(17) 0.37798(6) 0.0218(4) Uani 1 1 d . . . . .
C17 C 0.62017(12) 0.39751(18) 0.40655(6) 0.0251(5) Uani 1 1 d . . . . .
H17 H 0.583981 0.394108 0.427257 0.030 Uiso 1 1 calc R U . . .
C18 C 0.67830(13) 0.3195(2) 0.40530(7) 0.0317(5) Uani 1 1 d . . . . .
H18 H 0.682092 0.263266 0.425086 0.038 Uiso 1 1 calc R U . . .
C19 C 0.73097(14) 0.3235(2) 0.37516(8) 0.0378(6) Uani 1 1 d . . . . .
H19 H 0.770870 0.269673 0.374131 0.045 Uiso 1 1 calc R U . . .
C20 C 0.72560(14) 0.4057(2) 0.34652(8) 0.0397(6) Uani 1 1 d . . . . .
H20 H 0.761737 0.408061 0.325768 0.048 Uiso 1 1 calc R U . . .
C21 C 0.66752(13) 0.4849(2) 0.34796(7) 0.0313(5) Uani 1 1 d . . . . .
H21 H 0.664573 0.541719 0.328393 0.038 Uiso 1 1 calc R U . . .
C22 C 0.34290(12) 0.60181(16) 0.48004(6) 0.0201(4) Uani 1 1 d . . . . .
H22A H 0.289346 0.575373 0.472253 0.024 Uiso 1 1 calc R U . . .
H22B H 0.361361 0.564449 0.505363 0.024 Uiso 1 1 calc R U . . .
C23 C 0.34133(12) 0.72306(16) 0.48683(5) 0.0178(4) Uani 1 1 d . . . . .
C24 C 0.41035(12) 0.77975(17) 0.49745(6) 0.0226(4) Uani 1 1 d . . . . .
H24 H 0.458676 0.741345 0.500285 0.027 Uiso 1 1 calc R U . . .
C25 C 0.40914(14) 0.89147(18) 0.50390(6) 0.0281(5) Uani 1 1 d . . . . .
H25 H 0.456574 0.928864 0.511264 0.034 Uiso 1 1 calc R U . . .
C26 C 0.33931(14) 0.94914(17) 0.49969(6) 0.0293(5) Uani 1 1 d . . . . .
H26 H 0.338725 1.025918 0.503684 0.035 Uiso 1 1 calc R U . . .
C27 C 0.27035(14) 0.89328(18) 0.48959(6) 0.0282(5) Uani 1 1 d . . . . .
H27 H 0.222079 0.931888 0.486945 0.034 Uiso 1 1 calc R U . . .
C28 C 0.27139(12) 0.78113(17) 0.48329(6) 0.0226(4) Uani 1 1 d . . . . .
H28 H 0.223706 0.743725 0.476489 0.027 Uiso 1 1 calc R U . . .
C29 C 0.34587(12) 0.54129(17) 0.27712(6) 0.0209(4) Uani 1 1 d . . . . .
H29A H 0.371368 0.474364 0.288307 0.025 Uiso 1 1 calc R U . . .
H29B H 0.305877 0.519577 0.255758 0.025 Uiso 1 1 calc R U . . .
C30 C 0.40602(12) 0.61416(16) 0.25949(6) 0.0209(4) Uani 1 1 d . . . . .
C31 C 0.48595(12) 0.59429(18) 0.26643(6) 0.0233(4) Uani 1 1 d . . . . .
H31 H 0.502982 0.532446 0.281878 0.028 Uiso 1 1 calc R U . . .
C32 C 0.54126(13) 0.66419(19) 0.25095(6) 0.0300(5) Uani 1 1 d . . . . .
H32 H 0.595656 0.650164 0.256031 0.036 Uiso 1 1 calc R U . . .
C33 C 0.51692(14) 0.75377(19) 0.22824(7) 0.0320(5) Uani 1 1 d . . . . .
H33 H 0.554603 0.801560 0.217790 0.038 Uiso 1 1 calc R U . . .
C34 C 0.43794(15) 0.77400(18) 0.22070(7) 0.0326(5) Uani 1 1 d . . . . .
H34 H 0.421374 0.835309 0.204826 0.039 Uiso 1 1 calc R U . . .
C35 C 0.38265(13) 0.70506(17) 0.23622(6) 0.0268(5) Uani 1 1 d . . . . .
H35 H 0.328384 0.719762 0.230999 0.032 Uiso 1 1 calc R U . . .
C36 C 0.21880(12) 0.78811(16) 0.37541(6) 0.0222(4) Uani 1 1 d . . . . .
H36A H 0.244105 0.841655 0.394399 0.027 Uiso 1 1 calc R U . . .
H36B H 0.242026 0.796519 0.348858 0.027 Uiso 1 1 calc R U . . .
C37 C 0.13212(12) 0.81004(16) 0.37086(6) 0.0225(4) Uani 1 1 d . . . . .
C38 C 0.09222(13) 0.8508(2) 0.40283(7) 0.0350(6) Uani 1 1 d . . . . .
H38 H 0.119935 0.864233 0.428077 0.042 Uiso 1 1 calc R U . . .
C39 C 0.01244(15) 0.8722(2) 0.39860(8) 0.0441(7) Uani 1 1 d . . . . .
H39 H -0.013931 0.900547 0.420815 0.053 Uiso 1 1 calc R U . . .
C40 C -0.02857(14) 0.8526(2) 0.36235(8) 0.0409(6) Uani 1 1 d . . . . .
H40 H -0.083229 0.867202 0.359437 0.049 Uiso 1 1 calc R U . . .
C41 C 0.01010(15) 0.8115(2) 0.33028(8) 0.0411(6) Uani 1 1 d . . . . .
H41 H -0.018031 0.797394 0.305204 0.049 Uiso 1 1 calc R U . . .
C42 C 0.08997(14) 0.7907(2) 0.33447(7) 0.0330(5) Uani 1 1 d . . . . .
H42 H 0.116153 0.762789 0.312115 0.040 Uiso 1 1 calc R U . . .
C43 C 0.08389(13) 0.50071(19) 0.42397(6) 0.0270(5) Uani 1 1 d . . . . .
H43A H 0.109880 0.450114 0.443860 0.032 Uiso 1 1 calc R U . . .
H43B H 0.106275 0.574454 0.428728 0.032 Uiso 1 1 calc R U . . .
C44 C -0.00226(13) 0.50310(19) 0.42958(7) 0.0305(5) Uani 1 1 d . . . . .
C45 C -0.04904(18) 0.5808(3) 0.40916(9) 0.0599(9) Uani 1 1 d . . . . .
H45 H -0.024614 0.629110 0.391305 0.072 Uiso 1 1 calc R U . . .
C46 C -0.1275(2) 0.5920(4) 0.41312(12) 0.0869(14) Uani 1 1 d . . . . .
H46 H -0.156418 0.648426 0.399381 0.104 Uiso 1 1 calc R U . . .
C47 C -0.1624(2) 0.5217(4) 0.43677(14) 0.0798(13) Uani 1 1 d . . . . .
H47 H -0.217505 0.527462 0.438879 0.096 Uiso 1 1 calc R U . . .
C48 C -0.1225(2) 0.4407(3) 0.45841(13) 0.0843(14) Uani 1 1 d . . . . .
H48 H -0.149289 0.391980 0.475167 0.101 Uiso 1 1 calc R U . . .
C49 C -0.0371(2) 0.4321(3) 0.45478(11) 0.0663(10) Uani 1 1 d . . . . .
H49 H -0.007188 0.378501 0.469575 0.080 Uiso 1 1 calc R U . . .
C50 C 0.10777(12) 0.39316(18) 0.27552(6) 0.0261(5) Uani 1 1 d . . . . .
H50A H 0.100356 0.325434 0.259422 0.031 Uiso 1 1 calc R U . . .
H50B H 0.062118 0.401898 0.292351 0.031 Uiso 1 1 calc R U . . .
C51 C 0.11320(13) 0.48965(19) 0.24761(6) 0.0266(5) Uani 1 1 d . . . . .
C52 C 0.07125(15) 0.5836(2) 0.25451(7) 0.0373(6) Uani 1 1 d . . . . .
H52 H 0.037195 0.585765 0.276200 0.045 Uiso 1 1 calc R U . . .
C53 C 0.07828(18) 0.6750(2) 0.23014(8) 0.0461(7) Uani 1 1 d . . . . .
H53 H 0.048250 0.738503 0.234867 0.055 Uiso 1 1 calc R U . . .
C54 C 0.12864(17) 0.6737(2) 0.19914(8) 0.0445(7) Uani 1 1 d . . . . .
H54 H 0.134247 0.736723 0.182824 0.053 Uiso 1 1 calc R U . . .
C55 C 0.17105(16) 0.5803(2) 0.19186(7) 0.0415(6) Uani 1 1 d . . . . .
H55 H 0.206019 0.579092 0.170567 0.050 Uiso 1 1 calc R U . . .
C56 C 0.16251(14) 0.4883(2) 0.21568(7) 0.0318(5) Uani 1 1 d . . . . .
H56 H 0.190680 0.423662 0.210077 0.038 Uiso 1 1 calc R U . . .
C57 C 0.14256(12) 0.12753(17) 0.43910(7) 0.0272(5) Uani 1 1 d . . . . .
H57A H 0.153861 0.077843 0.416572 0.033 Uiso 1 1 calc R U . . .
H57B H 0.165668 0.095211 0.464506 0.033 Uiso 1 1 calc R U . . .
C58 C 0.05531(12) 0.13707(17) 0.44174(6) 0.0247(5) Uani 1 1 d . . . . .
C59 C 0.02216(16) 0.1327(3) 0.47809(8) 0.0640(10) Uani 1 1 d . . . . .
H59 H 0.054656 0.126266 0.502276 0.077 Uiso 1 1 calc R U . . .
C60 C -0.05904(17) 0.1375(4) 0.48022(9) 0.0807(14) Uani 1 1 d . . . . .
H60 H -0.081176 0.134192 0.505881 0.097 Uiso 1 1 calc R U . . .
C61 C -0.10697(14) 0.1470(2) 0.44620(8) 0.0421(6) Uani 1 1 d . . . . .
H61 H -0.162322 0.148960 0.447725 0.051 Uiso 1 1 calc R U . . .
C62 C -0.07399(15) 0.1535(3) 0.40999(8) 0.0450(7) Uani 1 1 d . . . . .
H62 H -0.106632 0.161571 0.385921 0.054 Uiso 1 1 calc R U . . .
C63 C 0.00651(15) 0.1486(2) 0.40759(7) 0.0433(7) Uani 1 1 d . . . . .
H63 H 0.028339 0.153362 0.381883 0.052 Uiso 1 1 calc R U . . .
C64 C 0.28710(12) 0.14241(18) 0.31116(6) 0.0248(5) Uani 1 1 d . . . . .
H64A H 0.312702 0.212935 0.305659 0.030 Uiso 1 1 calc R U . . .
H64B H 0.328516 0.086029 0.314425 0.030 Uiso 1 1 calc R U . . .
C65 C 0.23156(13) 0.11294(19) 0.27576(7) 0.0279(5) Uani 1 1 d . . . . .
C66 C 0.23087(14) 0.1736(2) 0.24024(7) 0.0348(6) Uani 1 1 d . . . . .
H66 H 0.264692 0.234899 0.238750 0.042 Uiso 1 1 calc R U . . .
C67 C 0.18148(16) 0.1463(2) 0.20681(8) 0.0451(7) Uani 1 1 d . . . . .
H67 H 0.182351 0.187939 0.182621 0.054 Uiso 1 1 calc R U . . .
C68 C 0.13164(17) 0.0591(3) 0.20884(9) 0.0535(8) Uani 1 1 d . . . . .
H68 H 0.097491 0.040616 0.186181 0.064 Uiso 1 1 calc R U . . .
C69 C 0.13120(18) -0.0014(3) 0.24376(9) 0.0571(8) Uani 1 1 d . . . . .
H69 H 0.096761 -0.062026 0.245173 0.068 Uiso 1 1 calc R U . . .
C70 C 0.18082(16) 0.0255(2) 0.27703(8) 0.0443(6) Uani 1 1 d . . . . .
H70 H 0.179827 -0.017010 0.301022 0.053 Uiso 1 1 calc R U . . .
S1 S 0.41188(3) 0.25514(4) 0.37695(2) 0.01796(10) Uani 1 1 d . . . . .
S2 S 0.38022(3) 0.28587(4) 0.46054(2) 0.01832(10) Uani 1 1 d . . . . .
S3 S 0.45486(3) 0.49681(4) 0.36221(2) 0.01731(10) Uani 1 1 d . . . . .
S4 S 0.40886(3) 0.56998(4) 0.43970(2) 0.01750(10) Uani 1 1 d . . . . .
S5 S 0.29915(3) 0.61591(4) 0.31742(2) 0.01751(10) Uani 1 1 d . . . . .
S6 S 0.23697(3) 0.64841(4) 0.39475(2) 0.01778(10) Uani 1 1 d . . . . .
S7 S 0.19858(3) 0.38333(4) 0.30835(2) 0.01951(10) Uani 1 1 d . . . . .
S8 S 0.10213(3) 0.45565(4) 0.37221(2) 0.02070(10) Uani 1 1 d . . . . .
S9 S 0.23573(3) 0.15317(4) 0.35824(2) 0.02126(11) Uani 1 1 d . . . . .
S10 S 0.18852(3) 0.26064(4) 0.43079(2) 0.02129(11) Uani 1 1 d . . . . .
Ni1 Ni 0.30547(2) 0.22800(2) 0.40882(2) 0.01764(6) Uani 1 1 d . . . . .
Ni2 Ni 0.41552(2) 0.40327(2) 0.41462(2) 0.01526(5) Uani 1 1 d . . . . .
Ni3 Ni 0.35426(2) 0.59471(2) 0.37861(2) 0.01552(6) Uani 1 1 d . . . . .
Ni4 Ni 0.20504(2) 0.53025(2) 0.34638(2) 0.01632(6) Uani 1 1 d . . . . .
Ni5 Ni 0.17376(2) 0.30771(2) 0.36642(2) 0.01837(6) 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 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 S1 109.92(14) . . ?
C3 C2 C7 118.6(2) . . ?
C3 C2 C1 120.99(19) . . ?
C7 C2 C1 120.43(19) . . ?
C2 C3 C4 120.5(2) . . ?
C5 C4 C3 120.1(2) . . ?
C6 C5 C4 119.7(2) . . ?
C5 C6 C7 120.6(2) . . ?
C6 C7 C2 120.6(2) . . ?
C9 C8 S2 111.32(14) . . ?
C10 C9 C14 118.70(19) . . ?
C10 C9 C8 121.20(19) . . ?
C14 C9 C8 120.09(19) . . ?
C9 C10 C11 120.7(2) . . ?
C12 C11 C10 119.9(2) . . ?
C11 C12 C13 120.1(2) . . ?
C14 C13 C12 120.0(2) . . ?
C13 C14 C9 120.6(2) . . ?
C16 C15 S3 109.27(14) . . ?
C21 C16 C17 118.4(2) . . ?
C21 C16 C15 120.9(2) . . ?
C17 C16 C15 120.64(18) . . ?
C18 C17 C16 121.2(2) . . ?
C17 C18 C19 119.8(2) . . ?
C20 C19 C18 120.0(2) . . ?
C19 C20 C21 120.3(2) . . ?
C20 C21 C16 120.3(2) . . ?
C23 C22 S4 109.59(13) . . ?
C28 C23 C24 118.41(19) . . ?
C28 C23 C22 121.08(19) . . ?
C24 C23 C22 120.50(18) . . ?
C25 C24 C23 120.7(2) . . ?
C24 C25 C26 120.6(2) . . ?
C27 C26 C25 119.1(2) . . ?
C26 C27 C28 120.4(2) . . ?
C23 C28 C27 120.8(2) . . ?
C30 C29 S5 108.75(14) . . ?
C31 C30 C35 118.39(19) . . ?
C31 C30 C29 121.16(19) . . ?
C35 C30 C29 120.44(19) . . ?
C30 C31 C32 120.7(2) . . ?
C33 C32 C31 119.9(2) . . ?
C34 C33 C32 120.1(2) . . ?
C33 C34 C35 120.2(2) . . ?
C34 C35 C30 120.7(2) . . ?
C37 C36 S6 110.17(14) . . ?
C38 C37 C42 118.1(2) . . ?
C38 C37 C36 120.91(19) . . ?
C42 C37 C36 120.97(19) . . ?
C37 C38 C39 121.0(2) . . ?
C40 C39 C38 120.2(2) . . ?
C39 C40 C41 119.6(2) . . ?
C40 C41 C42 120.2(2) . . ?
C37 C42 C41 120.9(2) . . ?
C44 C43 S8 110.02(15) . . ?
C49 C44 C45 118.2(3) . . ?
C49 C44 C43 122.1(3) . . ?
C45 C44 C43 119.7(2) . . ?
C46 C45 C44 124.3(4) . . ?
C47 C46 C45 118.0(4) . . ?
C46 C47 C48 123.1(4) . . ?
C47 C48 C49 118.1(3) . . ?
C44 C49 C48 118.2(4) . . ?
C51 C50 S7 109.41(14) . . ?
C52 C51 C56 118.6(2) . . ?
C52 C51 C50 120.1(2) . . ?
C56 C51 C50 121.2(2) . . ?
C51 C52 C53 120.8(2) . . ?
C54 C53 C52 120.2(2) . . ?
C53 C54 C55 119.7(2) . . ?
C54 C55 C56 120.0(2) . . ?
C55 C56 C51 120.7(2) . . ?
C58 C57 S10 111.93(15) . . ?
C59 C58 C63 117.9(2) . . ?
C59 C58 C57 120.9(2) . . ?
C63 C58 C57 121.1(2) . . ?
C58 C59 C60 120.7(3) . . ?
C61 C60 C59 121.0(3) . . ?
C62 C61 C60 118.4(2) . . ?
C61 C62 C63 120.9(2) . . ?
C58 C63 C62 121.0(2) . . ?
C65 C64 S9 111.47(15) . . ?
C70 C65 C66 117.8(2) . . ?
C70 C65 C64 122.0(2) . . ?
C66 C65 C64 120.2(2) . . ?
C65 C66 C67 121.2(3) . . ?
C68 C67 C66 119.9(3) . . ?
C67 C68 C69 119.8(3) . . ?
C68 C69 C70 120.4(3) . . ?
C65 C70 C69 121.0(3) . . ?
C1 S1 Ni1 111.30(8) . . ?
C1 S1 Ni2 108.83(7) . . ?
Ni1 S1 Ni2 81.287(18) . . ?
C8 S2 Ni1 116.33(7) . . ?
C8 S2 Ni2 117.51(7) . . ?
Ni1 S2 Ni2 80.980(19) . . ?
C15 S3 Ni3 111.25(7) . . ?
C15 S3 Ni2 106.94(7) . . ?
Ni3 S3 Ni2 79.112(17) . . ?
C22 S4 Ni3 113.17(7) . . ?
C22 S4 Ni2 121.05(7) . . ?
Ni3 S4 Ni2 79.078(18) . . ?
C29 S5 Ni4 116.15(7) . . ?
C29 S5 Ni3 115.41(7) . . ?
Ni4 S5 Ni3 79.975(18) . . ?
C36 S6 Ni4 109.14(7) . . ?
C36 S6 Ni3 109.23(7) . . ?
Ni4 S6 Ni3 79.502(18) . . ?
C50 S7 Ni4 107.23(7) . . ?
C50 S7 Ni5 110.11(7) . . ?
Ni4 S7 Ni5 81.387(19) . . ?
C43 S8 Ni4 114.77(7) . . ?
C43 S8 Ni5 116.90(8) . . ?
Ni4 S8 Ni5 81.225(19) . . ?
C64 S9 Ni5 115.12(8) . . ?
C64 S9 Ni1 114.29(7) . . ?
Ni5 S9 Ni1 77.874(19) . . ?
C57 S10 Ni1 106.97(7) . . ?
C57 S10 Ni5 110.52(8) . . ?
Ni1 S10 Ni5 77.499(18) . . ?
S1 Ni1 S2 82.19(2) . . ?
S1 Ni1 S9 97.21(2) . . ?
S2 Ni1 S9 174.07(2) . . ?
S1 Ni1 S10 158.48(2) . . ?
S2 Ni1 S10 100.48(2) . . ?
S9 Ni1 S10 82.26(2) . . ?
S1 Ni1 Ni5 112.222(17) . . ?
S2 Ni1 Ni5 134.647(17) . . ?
S9 Ni1 Ni5 51.010(15) . . ?
S10 Ni1 Ni5 51.328(15) . . ?
S1 Ni1 Ni2 49.678(14) . . ?
S2 Ni1 Ni2 49.656(14) . . ?
S9 Ni1 Ni2 133.715(17) . . ?
S10 Ni1 Ni2 116.611(17) . . ?
Ni5 Ni1 Ni2 106.388(11) . . ?
S1 Ni2 S2 81.50(2) . . ?
S1 Ni2 S4 167.04(2) . . ?
S2 Ni2 S4 108.82(2) . . ?
S1 Ni2 S3 89.03(2) . . ?
S2 Ni2 S3 170.35(2) . . ?
S4 Ni2 S3 80.812(19) . . ?
S1 Ni2 Ni3 116.843(17) . . ?
S2 Ni2 Ni3 136.797(17) . . ?
S4 Ni2 Ni3 50.254(14) . . ?
S3 Ni2 Ni3 50.036(14) . . ?
S1 Ni2 Ni1 49.035(14) . . ?
S2 Ni2 Ni1 49.365(15) . . ?
S4 Ni2 Ni1 132.282(17) . . ?
S3 Ni2 Ni1 124.436(17) . . ?
Ni3 Ni2 Ni1 111.892(11) . . ?
S3 Ni3 S4 81.684(19) . . ?
S3 Ni3 S5 97.85(2) . . ?
S4 Ni3 S5 178.85(2) . . ?
S3 Ni3 S6 163.99(2) . . ?
S4 Ni3 S6 99.28(2) . . ?
S5 Ni3 S6 80.874(19) . . ?
S3 Ni3 Ni2 50.852(14) . . ?
S4 Ni3 Ni2 50.669(14) . . ?
S5 Ni3 Ni2 128.253(17) . . ?
S6 Ni3 Ni2 117.934(16) . . ?
S3 Ni3 Ni4 117.275(17) . . ?
S4 Ni3 Ni4 129.455(17) . . ?
S5 Ni3 Ni4 49.850(14) . . ?
S6 Ni3 Ni4 50.233(14) . . ?
Ni2 Ni3 Ni4 103.477(11) . . ?
S5 Ni4 S7 98.97(2) . . ?
S5 Ni4 S8 174.17(2) . . ?
S7 Ni4 S8 82.37(2) . . ?
S5 Ni4 S6 81.13(2) . . ?
S7 Ni4 S6 163.20(2) . . ?
S8 Ni4 S6 99.24(2) . . ?
S5 Ni4 Ni3 50.175(15) . . ?
S7 Ni4 Ni3 117.437(17) . . ?
S8 Ni4 Ni3 134.088(18) . . ?
S6 Ni4 Ni3 50.265(14) . . ?
S5 Ni4 Ni5 135.246(17) . . ?
S7 Ni4 Ni5 49.322(15) . . ?
S8 Ni4 Ni5 49.441(15) . . ?
S6 Ni4 Ni5 119.947(17) . . ?
Ni3 Ni4 Ni5 110.864(11) . . ?
S9 Ni5 S7 97.87(2) . . ?
S9 Ni5 S8 174.89(2) . . ?
S7 Ni5 S8 82.27(2) . . ?
S9 Ni5 S10 82.22(2) . . ?
S7 Ni5 S10 159.63(2) . . ?
S8 Ni5 S10 99.44(2) . . ?
S9 Ni5 Ni1 51.116(15) . . ?
S7 Ni5 Ni1 113.622(17) . . ?
S8 Ni5 Ni1 133.468(18) . . ?
S10 Ni5 Ni1 51.173(15) . . ?
S9 Ni5 Ni4 134.056(18) . . ?
S7 Ni5 Ni4 49.291(14) . . ?
S8 Ni5 Ni4 49.335(15) . . ?
S10 Ni5 Ni4 117.383(17) . . ?
Ni1 Ni5 Ni4 107.284(11) . . ?
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
C1 C2 1.501(3) . ?
C1 S1 1.835(2) . ?
C2 C3 1.387(3) . ?
C2 C7 1.390(3) . ?
C3 C4 1.388(3) . ?
C4 C5 1.383(4) . ?
C5 C6 1.368(4) . ?
C6 C7 1.382(3) . ?
C8 C9 1.508(3) . ?
C8 S2 1.839(2) . ?
C9 C10 1.383(3) . ?
C9 C14 1.399(3) . ?
C10 C11 1.394(3) . ?
C11 C12 1.378(3) . ?
C12 C13 1.385(3) . ?
C13 C14 1.382(3) . ?
C15 C16 1.501(3) . ?
C15 S3 1.846(2) . ?
C16 C21 1.394(3) . ?
C16 C17 1.395(3) . ?
C17 C18 1.380(3) . ?
C18 C19 1.382(3) . ?
C19 C20 1.382(4) . ?
C20 C21 1.391(3) . ?
C22 C23 1.503(3) . ?
C22 S4 1.8378(19) . ?
C23 C28 1.389(3) . ?
C23 C24 1.395(3) . ?
C24 C25 1.386(3) . ?
C25 C26 1.386(3) . ?
C26 C27 1.386(3) . ?
C27 C28 1.390(3) . ?
C29 C30 1.504(3) . ?
C29 S5 1.8369(19) . ?
C30 C31 1.393(3) . ?
C30 C35 1.399(3) . ?
C31 C32 1.394(3) . ?
C32 C33 1.380(3) . ?
C33 C34 1.380(3) . ?
C34 C35 1.388(3) . ?
C36 C37 1.504(3) . ?
C36 S6 1.847(2) . ?
C37 C38 1.384(3) . ?
C37 C42 1.386(3) . ?
C38 C39 1.387(3) . ?
C39 C40 1.374(4) . ?
C40 C41 1.377(4) . ?
C41 C42 1.387(3) . ?
C43 C44 1.494(3) . ?
C43 S8 1.843(2) . ?
C44 C49 1.366(4) . ?
C44 C45 1.392(4) . ?
C45 C46 1.361(4) . ?
C46 C47 1.328(6) . ?
C47 C48 1.380(6) . ?
C48 C49 1.474(5) . ?
C50 C51 1.506(3) . ?
C50 S7 1.845(2) . ?
C51 C52 1.382(3) . ?
C51 C56 1.389(3) . ?
C52 C53 1.389(4) . ?
C53 C54 1.376(4) . ?
C54 C55 1.383(4) . ?
C55 C56 1.388(3) . ?
C57 C58 1.502(3) . ?
C57 S10 1.837(2) . ?
C58 C59 1.360(3) . ?
C58 C63 1.372(3) . ?
C59 C60 1.394(4) . ?
C60 C61 1.358(4) . ?
C61 C62 1.355(4) . ?
C62 C63 1.383(3) . ?
C64 C65 1.507(3) . ?
C64 S9 1.837(2) . ?
C65 C70 1.381(3) . ?
C65 C66 1.390(3) . ?
C66 C67 1.392(3) . ?
C67 C68 1.370(4) . ?
C68 C69 1.373(4) . ?
C69 C70 1.389(4) . ?
S1 Ni1 2.1793(5) . ?
S1 Ni2 2.2004(5) . ?
S2 Ni1 2.1920(6) . ?
S2 Ni2 2.2015(5) . ?
S3 Ni3 2.1894(5) . ?
S3 Ni2 2.2153(5) . ?
S4 Ni3 2.1966(5) . ?
S4 Ni2 2.2098(5) . ?
S5 Ni4 2.1869(5) . ?
S5 Ni3 2.1974(5) . ?
S6 Ni4 2.2025(5) . ?
S6 Ni3 2.2035(5) . ?
S7 Ni4 2.1953(5) . ?
S7 Ni5 2.1963(5) . ?
S8 Ni4 2.1977(5) . ?
S8 Ni5 2.2012(6) . ?
S9 Ni5 2.1935(6) . ?
S9 Ni1 2.1968(6) . ?
S10 Ni1 2.2017(5) . ?
S10 Ni5 2.2065(6) . ?
Ni1 Ni5 2.7592(4) . ?
Ni1 Ni2 2.8528(4) . ?
Ni2 Ni3 2.8051(4) . ?
Ni3 Ni4 2.8174(4) . ?
Ni4 Ni5 2.8634(4) . ?
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 S2 S1 Ni2 118.79(2) . . . . ?
Ni2 S4 S3 Ni3 114.04(2) . . . . ?
Ni3 S6 S5 Ni4 114.92(2) . . . . ?
Ni5 S10 S9 Ni1 112.73(2) . . . . ?
