#------------------------------------------------------------------------------
#$Date: 2019-12-20 11:27:27 +0200 (Fri, 20 Dec 2019) $
#$Revision: 245427 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/66/1556684.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_1556684
loop_
_publ_author_name
'Alrefai, R.'
'Eggenweiler, H.'
'Schubert, H.'
'Berkefeld, A.'
_publ_section_title
;
 Understanding Factors that Control the Structural (Dis)Assembly of
 Sulphur-Bridged Bimetallic Sites
;
_journal_name_full               Inorganics
_journal_page_first              42
_journal_paper_doi               10.3390/inorganics7040042
_journal_volume                  7
_journal_year                    2019
_chemical_formula_sum            'C60 H70 Ni P2 S2'
_chemical_formula_weight         975.91
_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
_cell_angle_alpha                117.108(2)
_cell_angle_beta                 92.836(2)
_cell_angle_gamma                106.327(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7068(3)
_cell_length_b                   16.6627(6)
_cell_length_c                   17.9475(9)
_cell_measurement_reflns_used    9125
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.10
_cell_measurement_theta_min      2.28
_cell_volume                     2675.5(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_av_unetI/netI     0.0105
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            120411
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.129
_diffrn_reflns_theta_min         2.026
_diffrn_source_type              'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.7043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         14341
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0265
_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)+(0.0363P)²+1.3285P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0717
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13208
_reflns_number_total             14341
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Inorganics-2019-7-42.cif
_cod_data_source_block           1
_cod_original_cell_volume        2675.49(19)
_cod_database_code               1556684
_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, -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 0.40857(2) 0.72160(2) 0.76498(2) 0.01108(4) Uani 1 1 d . . . . .
S1 S 0.45936(2) 0.85430(2) 0.75093(2) 0.01360(5) Uani 1 1 d . . . . .
S2 S 0.30781(2) 0.57867(2) 0.75606(2) 0.01409(5) Uani 1 1 d . . . . .
P1 P 0.50032(3) 0.65394(2) 0.65553(2) 0.01327(5) Uani 1 1 d . . . . .
P2 P 0.24035(3) 0.76849(2) 0.81583(2) 0.01509(6) Uani 1 1 d . . . . .
C26 C 0.72688(10) 0.94113(7) 0.84865(6) 0.01283(18) Uani 1 1 d . . . . .
C28 C 0.64330(10) 1.02006(7) 0.78340(6) 0.01333(18) Uani 1 1 d . . . . .
C31 C 0.85152(10) 1.01395(7) 0.87702(6) 0.01376(18) Uani 1 1 d . . . . .
H31 H 0.921969 1.011628 0.909435 0.017 Uiso 1 1 calc R U . . .
C27 C 0.62088(10) 0.94191(7) 0.79926(6) 0.01279(18) Uani 1 1 d . . . . .
C5 C 0.61288(10) 0.53712(8) 0.86691(7) 0.01540(19) Uani 1 1 d . . . . .
H5 H 0.702503 0.572053 0.897383 0.018 Uiso 1 1 calc R U . . .
C51 C 0.37155(11) 0.61455(8) 0.56365(7) 0.0180(2) Uani 1 1 d . . . . .
C45 C 0.15491(10) 0.80013(8) 0.74829(7) 0.01596(19) Uani 1 1 d . . . . .
C24 C 0.77728(10) 0.79965(7) 0.84223(7) 0.01443(19) Uani 1 1 d . . . . .
H24 H 0.859693 0.817851 0.826505 0.017 Uiso 1 1 calc R U . . .
C23 C 0.59444(10) 0.83962(7) 0.90371(6) 0.01391(18) Uani 1 1 d . . . . .
H23 H 0.552076 0.885624 0.929886 0.017 Uiso 1 1 calc R U . . .
C30 C 0.87557(10) 1.08946(7) 0.85935(6) 0.01356(18) Uani 1 1 d . . . . .
C21 C 0.72981(10) 0.71105(7) 0.83966(7) 0.01452(19) Uani 1 1 d . . . . .
H21 H 0.780151 0.669267 0.821917 0.017 Uiso 1 1 calc R U . . .
C25 C 0.70414(10) 0.86128(7) 0.86778(6) 0.01307(18) Uani 1 1 d . . . . .
C2 C 0.35208(10) 0.43623(7) 0.77592(7) 0.01427(18) Uani 1 1 d . . . . .
C4 C 0.55718(10) 0.44240(8) 0.84854(7) 0.01609(19) Uani 1 1 d . . . . .
C6 C 0.54187(10) 0.58300(7) 0.84220(6) 0.01340(18) Uani 1 1 d . . . . .
C36 C 0.53295(10) 1.02912(7) 0.73672(7) 0.01390(18) Uani 1 1 d . . . . .
C29 C 0.76789(10) 1.09094(7) 0.81298(7) 0.01490(19) Uani 1 1 d . . . . .
H29 H 0.780610 1.142514 0.801286 0.018 Uiso 1 1 calc R U . . .
C1 C 0.40970(10) 0.53260(7) 0.79478(6) 0.01299(18) Uani 1 1 d . . . . .
C37 C 0.44442(10) 1.07015(7) 0.78202(7) 0.01554(19) Uani 1 1 d . . . . .
C3 C 0.42509(11) 0.39413(8) 0.80358(7) 0.0168(2) Uani 1 1 d . . . . .
H3 H 0.383378 0.329840 0.791388 0.020 Uiso 1 1 calc R U . . .
C38 C 0.34237(11) 1.07933(8) 0.73870(7) 0.0184(2) Uani 1 1 d . . . . .
H38 H 0.282062 1.106888 0.769392 0.022 Uiso 1 1 calc R U . . .
C20 C 0.60931(10) 0.68337(7) 0.86287(6) 0.01328(18) Uani 1 1 d . . . . .
C41 C 0.51858(10) 0.99768(8) 0.64891(7) 0.01610(19) Uani 1 1 d . . . . .
C11 C 0.21298(10) 0.37522(7) 0.72592(7) 0.01542(19) Uani 1 1 d . . . . .
C22 C 0.54732(10) 0.75183(7) 0.90142(6) 0.01378(18) Uani 1 1 d . . . . .
H22 H 0.473072 0.738016 0.925931 0.017 Uiso 1 1 calc R U . . .
C32 C 1.01003(10) 1.17015(8) 0.88872(7) 0.0169(2) Uani 1 1 d . . . . .
C52 C 0.37900(14) 0.66694(9) 0.52072(8) 0.0280(3) Uani 1 1 d . . . . .
H52 H 0.453026 0.723740 0.538735 0.034 Uiso 1 1 calc R U . . .
C50 C 0.10755(11) 0.87687(8) 0.78122(7) 0.0199(2) Uani 1 1 d . . . . .
H50 H 0.124870 0.917967 0.841323 0.024 Uiso 1 1 calc R U . . .
C58 C 0.28268(13) 0.87114(9) 0.92335(7) 0.0246(2) Uani 1 1 d . . . . .
H58A H 0.346536 0.927123 0.924506 0.037 Uiso 1 1 calc R U . . .
H58B H 0.322286 0.856403 0.963894 0.037 Uiso 1 1 calc R U . . .
H58C H 0.201976 0.885075 0.939450 0.037 Uiso 1 1 calc R U . . .
C39 C 0.32657(11) 1.04907(8) 0.65142(8) 0.0192(2) Uani 1 1 d . . . . .
C56 C 0.26040(12) 0.53197(9) 0.53687(8) 0.0253(2) Uani 1 1 d . . . . .
H56 H 0.253132 0.495723 0.565756 0.030 Uiso 1 1 calc R U . . .
C59 C 0.64902(11) 0.72109(9) 0.63566(7) 0.0207(2) Uani 1 1 d . . . . .
H59A H 0.651304 0.687410 0.574797 0.031 Uiso 1 1 calc R U . . .
H59B H 0.728366 0.726589 0.669868 0.031 Uiso 1 1 calc R U . . .
H59C H 0.647221 0.785317 0.651641 0.031 Uiso 1 1 calc R U . . .
C16 C 0.10464(11) 0.38659(8) 0.76498(7) 0.0187(2) Uani 1 1 d . . . . .
C35 C 1.11925(11) 1.15282(9) 0.93146(8) 0.0230(2) Uani 1 1 d . . . . .
H35A H 1.094086 1.148490 0.981620 0.035 Uiso 1 1 calc R U . . .
H35B H 1.203066 1.206105 0.949384 0.035 Uiso 1 1 calc R U . . .
H35C H 1.130527 1.092751 0.890747 0.035 Uiso 1 1 calc R U . . .
C46 C 0.13045(12) 0.74199(9) 0.65970(8) 0.0238(2) Uani 1 1 d . . . . .
H46 H 0.163210 0.690047 0.636299 0.029 Uiso 1 1 calc R U . . .
C13 C 0.06192(13) 0.24112(9) 0.59793(8) 0.0252(2) Uani 1 1 d . . . . .
H13 H 0.047457 0.190967 0.540877 0.030 Uiso 1 1 calc R U . . .
C43 C 0.45760(12) 1.10281(9) 0.87624(7) 0.0212(2) Uani 1 1 d . . . . .
H43A H 0.390642 1.132485 0.897778 0.032 Uiso 1 1 calc R U . . .
H43B H 0.546684 1.149691 0.906933 0.032 Uiso 1 1 calc R U . . .
H43C H 0.444037 1.047495 0.885282 0.032 Uiso 1 1 calc R U . . .
C12 C 0.19146(12) 0.30172(8) 0.64111(7) 0.0204(2) Uani 1 1 d . . . . .
C49 C 0.03518(12) 0.89355(9) 0.72660(8) 0.0236(2) Uani 1 1 d . . . . .
H49 H 0.002843 0.945732 0.749618 0.028 Uiso 1 1 calc R U . . .
C40 C 0.41571(11) 1.00888(8) 0.60776(7) 0.0188(2) Uani 1 1 d . . . . .
H40 H 0.406524 0.988446 0.548345 0.023 Uiso 1 1 calc R U . . .
C7 C 0.63247(11) 0.39074(8) 0.87477(8) 0.0211(2) Uani 1 1 d . . . . .
C15 C -0.02399(11) 0.32510(9) 0.71881(9) 0.0239(2) Uani 1 1 d . . . . .
H15 H -0.097493 0.333913 0.745127 0.029 Uiso 1 1 calc R U . . .
C47 C 0.05868(13) 0.75927(10) 0.60534(8) 0.0275(3) Uani 1 1 d . . . . .
H47 H 0.042975 0.719441 0.545114 0.033 Uiso 1 1 calc R U . . .
C14 C -0.04686(12) 0.25160(9) 0.63557(9) 0.0254(2) Uani 1 1 d . . . . .
C60 C 0.53545(12) 0.54474(8) 0.63084(7) 0.0205(2) Uani 1 1 d . . . . .
H60A H 0.456840 0.497420 0.631076 0.031 Uiso 1 1 calc R U . . .
H60B H 0.610521 0.559384 0.673950 0.031 Uiso 1 1 calc R U . . .
H60C H 0.557899 0.518639 0.574196 0.031 Uiso 1 1 calc R U . . .
C42 C 0.60972(12) 0.94946(9) 0.59887(8) 0.0224(2) Uani 1 1 d . . . . .
H42A H 0.699747 0.996378 0.616711 0.034 Uiso 1 1 calc R U . . .
H42B H 0.577141 0.923453 0.537637 0.034 Uiso 1 1 calc R U . . .
H42C H 0.611509 0.897213 0.609756 0.034 Uiso 1 1 calc R U . . .
C17 C 0.12412(13) 0.46133(10) 0.85681(8) 0.0288(3) Uani 1 1 d . . . . .
H17A H 0.113307 0.518912 0.859274 0.043 Uiso 1 1 calc R U . . .
H17B H 0.213723 0.477634 0.887357 0.043 Uiso 1 1 calc R U . . .
H17C H 0.058016 0.436148 0.883674 0.043 Uiso 1 1 calc R U . . .
C10 C 0.77881(12) 0.45291(9) 0.91551(9) 0.0274(3) Uani 1 1 d . . . . .
H10A H 0.820987 0.469637 0.874879 0.041 Uiso 1 1 calc R U . . .
H10B H 0.824645 0.417200 0.930287 0.041 Uiso 1 1 calc R U . . .
H10C H 0.784413 0.511669 0.967425 0.041 Uiso 1 1 calc R U . . .
C48 C 0.01000(12) 0.83467(10) 0.63903(8) 0.0249(2) Uani 1 1 d . . . . .
H48 H -0.040533 0.845816 0.601993 0.030 Uiso 1 1 calc R U . . .
C8 C 0.62772(13) 0.29876(9) 0.79484(10) 0.0315(3) Uani 1 1 d . . . . .
H8A H 0.665782 0.315045 0.752908 0.047 Uiso 1 1 calc R U . . .
H8B H 0.535147 0.255821 0.769814 0.047 Uiso 1 1 calc R U . . .
H8C H 0.679190 0.266674 0.810756 0.047 Uiso 1 1 calc R U . . .
C33 C 1.05301(12) 1.17767(10) 0.81086(9) 0.0257(2) Uani 1 1 d . . . . .
H33A H 1.058485 1.116134 0.768518 0.039 Uiso 1 1 calc R U . . .
H33B H 1.140298 1.227871 0.829269 0.039 Uiso 1 1 calc R U . . .
H33C H 0.987593 1.193785 0.785249 0.039 Uiso 1 1 calc R U . . .
C57 C 0.09839(12) 0.68340(10) 0.82422(9) 0.0274(3) Uani 1 1 d . . . . .
H57A H 0.030257 0.712801 0.842953 0.041 Uiso 1 1 calc R U . . .
H57B H 0.127788 0.666383 0.865936 0.041 Uiso 1 1 calc R U . . .
H57C H 0.061112 0.625445 0.768252 0.041 Uiso 1 1 calc R U . . .
C9 C 0.56757(14) 0.36616(11) 0.93974(10) 0.0332(3) Uani 1 1 d . . . . .
H9A H 0.616055 0.333291 0.956807 0.050 Uiso 1 1 calc R U . . .
H9B H 0.474796 0.324194 0.913539 0.050 Uiso 1 1 calc R U . . .
H9C H 0.570513 0.425342 0.990258 0.050 Uiso 1 1 calc R U . . .
C54 C 0.16968(16) 0.55499(12) 0.42558(9) 0.0410(4) Uani 1 1 d . . . . .
H54 H 0.101132 0.534711 0.378638 0.049 Uiso 1 1 calc R U . . .
C55 C 0.16052(14) 0.50289(11) 0.46799(9) 0.0356(3) Uani 1 1 d . . . . .
H55 H 0.085442 0.446716 0.450043 0.043 Uiso 1 1 calc R U . . .
C44 C 0.21277(13) 1.05796(10) 0.60600(9) 0.0279(3) Uani 1 1 d . . . . .
H44A H 0.234694 1.058738 0.553907 0.042 Uiso 1 1 calc R U . . .
H44B H 0.197866 1.117658 0.643840 0.042 Uiso 1 1 calc R U . . .
H44C H 0.131964 1.003263 0.590805 0.042 Uiso 1 1 calc R U . . .
C18 C 0.30576(15) 0.28677(10) 0.59680(9) 0.0322(3) Uani 1 1 d . . . . .
H18A H 0.359338 0.264286 0.623685 0.048 Uiso 1 1 calc R U . . .
H18B H 0.361276 0.347506 0.601733 0.048 Uiso 1 1 calc R U . . .
H18C H 0.270850 0.238803 0.536225 0.048 Uiso 1 1 calc R U . . .
C34 C 0.99595(14) 1.26544(9) 0.95256(10) 0.0336(3) Uani 1 1 d . . . . .
H34A H 0.927899 1.278143 0.925324 0.050 Uiso 1 1 calc R U . . .
H34B H 1.081250 1.317438 0.970443 0.050 Uiso 1 1 calc R U . . .
H34C H 0.969706 1.261662 1.002731 0.050 Uiso 1 1 calc R U . . .
C53 C 0.27853(18) 0.63655(11) 0.45147(9) 0.0401(4) Uani 1 1 d . . . . .
H53 H 0.285133 0.672189 0.422042 0.048 Uiso 1 1 calc R U . . .
C19 C -0.18536(14) 0.18203(10) 0.58740(11) 0.0377(3) Uani 1 1 d . . . . .
H19A H -0.204681 0.180957 0.532941 0.057 Uiso 1 1 calc R U . . .
H19B H -0.250199 0.202328 0.621732 0.057 Uiso 1 1 calc R U . . .
H19C H -0.191030 0.117681 0.576285 0.057 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'
P P 0.1023 0.0942 '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'
H H 0.0000 0.0000 '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
P1 Ni1 P2 150.054(12) . .
P1 Ni1 S2 90.636(11) . .
P2 Ni1 S2 89.440(11) . .
P1 Ni1 S1 89.851(11) . .
P2 Ni1 S1 82.695(11) . .
S2 Ni1 S1 164.951(11) . .
C27 S1 Ni1 119.01(3) . .
C1 S2 Ni1 116.55(4) . .
C60 P1 C51 102.67(5) . .
C60 P1 C59 100.59(6) . .
C51 P1 C59 103.43(5) . .
C60 P1 Ni1 121.69(4) . .
C51 P1 Ni1 102.60(4) . .
C59 P1 Ni1 122.84(4) . .
C58 P2 C45 105.40(5) . .
C58 P2 C57 101.08(6) . .
C45 P2 C57 100.05(6) . .
C58 P2 Ni1 116.24(4) . .
C45 P2 Ni1 112.61(4) . .
C57 P2 Ni1 119.31(4) . .
C31 C26 C27 120.08(9) . .
C31 C26 C25 121.32(9) . .
C27 C26 C25 118.59(9) . .
C29 C28 C27 120.22(9) . .
C29 C28 C36 118.97(9) . .
C27 C28 C36 120.79(9) . .
C30 C31 C26 122.37(9) . .
C30 C31 H31 118.8 . .
C26 C31 H31 118.8 . .
C26 C27 C28 117.86(9) . .
C26 C27 S1 128.03(8) . .
C28 C27 S1 114.10(7) . .
C4 C5 C6 122.48(10) . .
C4 C5 H5 118.8 . .
C6 C5 H5 118.8 . .
C52 C51 C56 118.74(11) . .
C52 C51 P1 121.27(9) . .
C56 C51 P1 119.95(9) . .
C50 C45 C46 118.68(10) . .
C50 C45 P2 123.00(8) . .
C46 C45 P2 118.25(8) . .
C25 C24 C21 120.18(10) . .
C25 C24 H24 119.9 . .
C21 C24 H24 119.9 . .
C22 C23 C25 120.76(9) . .
C22 C23 H23 119.6 . .
C25 C23 H23 119.6 . .
C31 C30 C29 116.73(9) . .
C31 C30 C32 124.10(9) . .
C29 C30 C32 119.17(9) . .
C20 C21 C24 120.66(9) . .
C20 C21 H21 119.7 . .
C24 C21 H21 119.7 . .
C24 C25 C23 118.38(9) . .
C24 C25 C26 122.45(9) . .
C23 C25 C26 118.71(9) . .
C3 C2 C1 120.22(9) . .
C3 C2 C11 117.20(9) . .
C1 C2 C11 122.59(9) . .
C5 C4 C3 116.55(9) . .
C5 C4 C7 123.49(10) . .
C3 C4 C7 119.96(9) . .
C5 C6 C1 120.37(9) . .
C5 C6 C20 119.07(9) . .
C1 C6 C20 120.50(9) . .
C41 C36 C37 120.21(9) . .
C41 C36 C28 120.58(9) . .
C37 C36 C28 119.21(9) . .
C28 C29 C30 122.67(9) . .
C28 C29 H29 118.7 . .
C30 C29 H29 118.7 . .
C6 C1 C2 117.54(9) . .
C6 C1 S2 126.11(8) . .
C2 C1 S2 116.35(8) . .
C38 C37 C36 119.21(10) . .
C38 C37 C43 120.11(10) . .
C36 C37 C43 120.67(9) . .
C2 C3 C4 122.81(10) . .
C2 C3 H3 118.6 . .
C4 C3 H3 118.6 . .
C37 C38 C39 121.60(10) . .
C37 C38 H38 119.2 . .
C39 C38 H38 119.2 . .
C21 C20 C22 118.44(9) . .
C21 C20 C6 121.56(9) . .
C22 C20 C6 119.85(9) . .
C40 C41 C36 118.96(10) . .
C40 C41 C42 120.47(10) . .
C36 C41 C42 120.54(10) . .
C16 C11 C12 119.74(10) . .
C16 C11 C2 120.29(10) . .
C12 C11 C2 119.83(10) . .
C23 C22 C20 120.03(9) . .
C23 C22 H22 120.0 . .
C20 C22 H22 120.0 . .
C35 C32 C30 112.26(9) . .
C35 C32 C34 108.77(10) . .
C30 C32 C34 109.26(9) . .
C35 C32 C33 108.25(9) . .
C30 C32 C33 109.38(9) . .
C34 C32 C33 108.85(11) . .
C51 C52 C53 120.47(14) . .
C51 C52 H52 119.8 . .
C53 C52 H52 119.8 . .
C49 C50 C45 120.40(11) . .
C49 C50 H50 119.8 . .
C45 C50 H50 119.8 . .
P2 C58 H58A 109.5 . .
P2 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
P2 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C40 C39 C38 118.27(10) . .
C40 C39 C44 121.51(11) . .
C38 C39 C44 120.21(11) . .
C55 C56 C51 120.12(13) . .
C55 C56 H56 119.9 . .
C51 C56 H56 119.9 . .
P1 C59 H59A 109.5 . .
P1 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
P1 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C15 C16 C11 119.45(11) . .
C15 C16 C17 119.23(11) . .
C11 C16 C17 121.28(10) . .
C32 C35 H35A 109.5 . .
C32 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C32 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C47 C46 C45 120.70(11) . .
C47 C46 H46 119.6 . .
C45 C46 H46 119.6 . .
C14 C13 C12 122.11(11) . .
C14 C13 H13 118.9 . .
C12 C13 H13 118.9 . .
C37 C43 H43A 109.5 . .
C37 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C37 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C13 C12 C11 118.93(11) . .
C13 C12 C18 119.69(11) . .
C11 C12 C18 121.37(11) . .
C48 C49 C50 120.38(11) . .
C48 C49 H49 119.8 . .
C50 C49 H49 119.8 . .
C39 C40 C41 121.75(10) . .
C39 C40 H40 119.1 . .
C41 C40 H40 119.1 . .
C4 C7 C10 111.53(9) . .
C4 C7 C8 108.98(10) . .
C10 C7 C8 107.98(10) . .
C4 C7 C9 109.40(10) . .
C10 C7 C9 108.74(11) . .
C8 C7 C9 110.19(11) . .
C14 C15 C16 121.56(12) . .
C14 C15 H15 119.2 . .
C16 C15 H15 119.2 . .
C48 C47 C46 119.98(11) . .
C48 C47 H47 120.0 . .
C46 C47 H47 120.0 . .
C15 C14 C13 118.19(11) . .
C15 C14 C19 121.45(13) . .
C13 C14 C19 120.32(13) . .
P1 C60 H60A 109.5 . .
P1 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
P1 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C49 C48 C47 119.84(11) . .
C49 C48 H48 120.1 . .
C47 C48 H48 120.1 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
P2 C57 H57A 109.5 . .
P2 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
P2 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C53 C54 C55 119.87(13) . .
C53 C54 H54 120.1 . .
C55 C54 H54 120.1 . .
C54 C55 C56 120.54(14) . .
C54 C55 H55 119.7 . .
C56 C55 H55 119.7 . .
C39 C44 H44A 109.5 . .
C39 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C39 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C12 C18 H18A 109.5 . .
C12 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C12 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C32 C34 H34A 109.5 . .
C32 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C32 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C54 C53 C52 120.25(14) . .
C54 C53 H53 119.9 . .
C52 C53 H53 119.9 . .
C14 C19 H19A 109.5 . .
C14 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C14 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 P1 2.2113(3) .
Ni1 P2 2.2341(3) .
Ni1 S2 2.2478(3) .
Ni1 S1 2.2571(3) .
S1 C27 1.7754(10) .
S2 C1 1.7732(10) .
P1 C60 1.8207(11) .
P1 C51 1.8251(11) .
P1 C59 1.8255(12) .
P2 C58 1.8233(12) .
P2 C45 1.8244(11) .
P2 C57 1.8299(13) .
C26 C31 1.4042(14) .
C26 C27 1.4118(14) .
C26 C25 1.4797(14) .
C28 C29 1.3889(14) .
C28 C27 1.4154(14) .
C28 C36 1.4960(14) .
C31 C30 1.3926(14) .
C31 H31 0.9500 .
C5 C4 1.3902(14) .
C5 C6 1.4007(14) .
C5 H5 0.9500 .
C51 C52 1.3935(17) .
C51 C56 1.4002(17) .
C45 C50 1.3952(15) .
C45 C46 1.3956(16) .
C24 C25 1.3916(14) .
C24 C21 1.3978(14) .
C24 H24 0.9500 .
C23 C22 1.3870(14) .
C23 C25 1.4052(14) .
C23 H23 0.9500 .
C30 C29 1.4007(14) .
C30 C32 1.5326(14) .
C21 C20 1.3945(14) .
C21 H21 0.9500 .
C2 C3 1.3918(14) .
C2 C1 1.4145(14) .
C2 C11 1.4973(14) .
C4 C3 1.3979(15) .
C4 C7 1.5277(15) .
C6 C1 1.4119(14) .
C6 C20 1.4781(14) .
C36 C41 1.4001(15) .
C36 C37 1.4003(15) .
C29 H29 0.9500 .
C37 C38 1.3929(15) .
C37 C43 1.5067(15) .
C3 H3 0.9500 .
C38 C39 1.3938(16) .
C38 H38 0.9500 .
C20 C22 1.4045(14) .
C41 C40 1.3979(15) .
C41 C42 1.5081(16) .
C11 C16 1.3985(16) .
C11 C12 1.4063(15) .
C22 H22 0.9500 .
C32 C35 1.5304(15) .
C32 C34 1.5331(17) .
C32 C33 1.5397(16) .
C52 C53 1.3951(18) .
C52 H52 0.9500 .
C50 C49 1.3903(16) .
C50 H50 0.9500 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C39 C40 1.3887(17) .
C39 C44 1.5114(15) .
C56 C55 1.3924(18) .
C56 H56 0.9500 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C16 C15 1.3975(15) .
C16 C17 1.5035(17) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C46 C47 1.3898(17) .
C46 H46 0.9500 .
C13 C14 1.389(2) .
C13 C12 1.3917(17) .
C13 H13 0.9500 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C12 C18 1.5097(18) .
C49 C48 1.3820(18) .
C49 H49 0.9500 .
C40 H40 0.9500 .
C7 C10 1.5318(16) .
C7 C8 1.5345(19) .
C7 C9 1.5380(18) .
C15 C14 1.3855(19) .
C15 H15 0.9500 .
C47 C48 1.3865(18) .
C47 H47 0.9500 .
C14 C19 1.5111(17) .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C48 H48 0.9500 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C54 C53 1.379(3) .
C54 C55 1.380(2) .
C54 H54 0.9500 .
C55 H55 0.9500 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C53 H53 0.9500 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
