#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:02:37 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257929 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/99/7239997.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_7239997
loop_
_publ_author_name
'Pembere, Anthony M. S.'
'Cui, Chaonan'
'Anumula, Rajini'
'Wu, Haiming'
'An, Pan'
'Liang, Tongling'
'Luo, Zhixun'
_publ_section_title
;
 Correction: A hexagonal Ni₆ cluster protected by
 2-phenylethanethiol for catalytic conversion of toluene to benzaldehyde.
;
_journal_issue                   10
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              6010
_journal_page_last               6010
_journal_paper_doi               10.1039/d0cp90052d
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C96 H108 Ni6 S12'
_chemical_formula_sum            'C96 H108 Ni6 S12'
_chemical_formula_weight         1998.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-05-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_audit_update_record
;
2020-02-14 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.071(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.244(3)
_cell_length_b                   12.415(3)
_cell_length_c                   32.461(9)
_cell_measurement_reflns_used    14461
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      1.2554
_cell_volume                     4528(2)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2014)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            32180
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_min         1.939
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    1.545
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_description       plate
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.171
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.051
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         10290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0498
_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)+(0.0089P)²+8.5062P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0872
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9319
_reflns_number_total             10290
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cp90052d1.cif
_cod_data_source_block           mx7095l
_cod_depositor_comments
;Adding full bibliography for 7239997.cif.

 Adding full bibliography for 7239997.cif.
;
_cod_database_code               7239997
_shelx_shelxl_version_number     2016/6
_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_max   0.925
_shelx_estimated_absorpt_t_min   0.778
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C15(H15A,H15B), C16(H16A,H16B), C23(H23A,H23B),
 C24(H24A,H24B), C31(H31A,H31B), C32(H32A,H32B), C39(H39A,H39B), C40(H40A,H40B),
  C47(H47A,H47B), C48(H48A,H48B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30), C34(H34), C35(H35), C36(H36),
 C37(H37), C38(H38), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.25569(3) 0.43836(3) 0.46628(2) 0.01368(9) Uani 1 1 d . . . . .
S1 S 0.34520(6) 0.30371(6) 0.43650(2) 0.01570(15) Uani 1 1 d . . . . .
C1 C 0.4274(3) 0.3865(2) 0.31631(9) 0.0179(6) Uani 1 1 d . . . . .
S2 S 0.62810(6) 0.26233(6) 0.46866(2) 0.01529(15) Uani 1 1 d . . . . .
Ni2 Ni 0.45069(3) 0.28636(3) 0.49441(2) 0.01448(9) Uani 1 1 d . . . . .
C2 C 0.4037(3) 0.3383(3) 0.27821(10) 0.0255(7) Uani 1 1 d . . . . .
H2 H 0.349241 0.279948 0.276173 0.031 Uiso 1 1 calc R . . . .
Ni3 Ni 0.69142(3) 0.33857(3) 0.52749(2) 0.01363(9) Uani 1 1 d . . . . .
C3 C 0.4587(3) 0.3744(3) 0.24298(10) 0.0310(8) Uani 1 1 d . . . . .
H3 H 0.440420 0.341584 0.217080 0.037 Uiso 1 1 calc R . . . .
S3 S 0.72506(6) 0.43984(6) 0.58237(2) 0.01473(14) Uani 1 1 d . . . . .
S4 S 0.54707(6) 0.24470(6) 0.55244(2) 0.01562(15) Uani 1 1 d . . . . .
C4 C 0.5397(3) 0.4577(3) 0.24575(11) 0.0282(7) Uani 1 1 d . . . . .
H4 H 0.577411 0.482280 0.221775 0.034 Uiso 1 1 calc R . . . .
S5 S 0.28383(6) 0.33784(6) 0.52129(2) 0.01574(15) Uani 1 1 d . . . . .
C5 C 0.5659(3) 0.5055(3) 0.28344(10) 0.0254(7) Uani 1 1 d . . . . .
H5 H 0.622102 0.562576 0.285414 0.031 Uiso 1 1 calc R . . . .
S6 S 0.15625(6) 0.56943(6) 0.49428(2) 0.01439(14) Uani 1 1 d . . . . .
C6 C 0.5100(3) 0.4701(3) 0.31849(9) 0.0215(7) Uani 1 1 d . . . . .
H6 H 0.528537 0.503313 0.344290 0.026 Uiso 1 1 calc R . . . .
C7 C 0.3593(3) 0.3516(2) 0.35347(9) 0.0192(6) Uani 1 1 d . . . . .
H7A H 0.323671 0.280018 0.347777 0.023 Uiso 1 1 calc R . . . .
H7B H 0.293410 0.403044 0.357409 0.023 Uiso 1 1 calc R . . . .
C8 C 0.4349(2) 0.3452(2) 0.39334(9) 0.0171(6) Uani 1 1 d . . . . .
H8A H 0.470880 0.416521 0.399379 0.020 Uiso 1 1 calc R . . . .
H8B H 0.500252 0.292872 0.389928 0.020 Uiso 1 1 calc R . . . .
C9 C 0.5396(3) 0.0615(2) 0.40537(10) 0.0197(6) Uani 1 1 d . . . . .
C10 C 0.4270(3) 0.0482(3) 0.38695(11) 0.0246(7) Uani 1 1 d . . . . .
H10 H 0.361037 0.035392 0.403772 0.030 Uiso 1 1 calc R . . . .
C11 C 0.4091(3) 0.0532(3) 0.34447(11) 0.0314(8) Uani 1 1 d . . . . .
H11 H 0.331474 0.043976 0.332475 0.038 Uiso 1 1 calc R . . . .
C12 C 0.5042(4) 0.0717(3) 0.31961(11) 0.0340(8) Uani 1 1 d . . . . .
H12 H 0.492495 0.074766 0.290505 0.041 Uiso 1 1 calc R . . . .
C13 C 0.6167(3) 0.0856(3) 0.33761(11) 0.0335(8) Uani 1 1 d . . . . .
H13 H 0.682487 0.098376 0.320729 0.040 Uiso 1 1 calc R . . . .
C14 C 0.6341(3) 0.0810(3) 0.38020(10) 0.0252(7) Uani 1 1 d . . . . .
H14 H 0.711610 0.091260 0.392154 0.030 Uiso 1 1 calc R . . . .
C15 C 0.5553(3) 0.0498(2) 0.45159(9) 0.0207(6) Uani 1 1 d . . . . .
H15A H 0.571172 -0.027108 0.457715 0.025 Uiso 1 1 calc R . . . .
H15B H 0.478575 0.068172 0.463877 0.025 Uiso 1 1 calc R . . . .
C16 C 0.6524(3) 0.1162(2) 0.47361(10) 0.0208(6) Uani 1 1 d . . . . .
H16A H 0.730170 0.097721 0.462107 0.025 Uiso 1 1 calc R . . . .
H16B H 0.655854 0.096734 0.503205 0.025 Uiso 1 1 calc R . . . .
C17 C 0.7929(3) 0.3081(3) 0.66646(10) 0.0237(7) Uani 1 1 d . . . . .
C18 C 0.7057(3) 0.2307(3) 0.67390(13) 0.0373(9) Uani 1 1 d . . . . .
H18 H 0.693181 0.172707 0.655150 0.045 Uiso 1 1 calc R . . . .
C19 C 0.6379(4) 0.2383(4) 0.70847(15) 0.0549(14) Uani 1 1 d . . . . .
H19 H 0.579292 0.185196 0.713445 0.066 Uiso 1 1 calc R . . . .
C20 C 0.6545(4) 0.3219(4) 0.73554(15) 0.0574(15) Uani 1 1 d . . . . .
H20 H 0.606527 0.327017 0.758972 0.069 Uiso 1 1 calc R . . . .
C21 C 0.7403(4) 0.3985(4) 0.72903(12) 0.0431(11) Uani 1 1 d . . . . .
H21 H 0.752544 0.455921 0.748068 0.052 Uiso 1 1 calc R . . . .
C22 C 0.8085(3) 0.3912(3) 0.69447(11) 0.0300(8) Uani 1 1 d . . . . .
H22 H 0.867346 0.444366 0.689927 0.036 Uiso 1 1 calc R . . . .
C23 C 0.8684(3) 0.2995(3) 0.62899(10) 0.0222(7) Uani 1 1 d . . . . .
H23A H 0.836705 0.240834 0.611096 0.027 Uiso 1 1 calc R . . . .
H23B H 0.950525 0.279601 0.638080 0.027 Uiso 1 1 calc R . . . .
C24 C 0.8728(3) 0.4028(3) 0.60382(10) 0.0201(6) Uani 1 1 d . . . . .
H24A H 0.927977 0.392949 0.581039 0.024 Uiso 1 1 calc R . . . .
H24B H 0.903899 0.461963 0.621573 0.024 Uiso 1 1 calc R . . . .
C25 C 0.3096(3) 0.2701(2) 0.64642(9) 0.0184(6) Uani 1 1 d . . . . .
C26 C 0.2439(3) 0.3636(3) 0.63867(9) 0.0205(6) Uani 1 1 d . . . . .
H26 H 0.254624 0.402281 0.613832 0.025 Uiso 1 1 calc R . . . .
C27 C 0.1631(3) 0.4010(3) 0.66662(10) 0.0252(7) Uani 1 1 d . . . . .
H27 H 0.118642 0.464665 0.660821 0.030 Uiso 1 1 calc R . . . .
C28 C 0.1475(3) 0.3454(3) 0.70301(10) 0.0299(8) Uani 1 1 d . . . . .
H28 H 0.091512 0.370114 0.722100 0.036 Uiso 1 1 calc R . . . .
C29 C 0.2139(3) 0.2537(3) 0.71137(10) 0.0282(8) Uani 1 1 d . . . . .
H29 H 0.204363 0.216215 0.736554 0.034 Uiso 1 1 calc R . . . .
C30 C 0.2943(3) 0.2160(3) 0.68337(9) 0.0231(7) Uani 1 1 d . . . . .
H30 H 0.339110 0.152742 0.689447 0.028 Uiso 1 1 calc R . . . .
C31 C 0.3912(3) 0.2238(2) 0.61468(9) 0.0189(6) Uani 1 1 d . . . . .
H31A H 0.341650 0.194821 0.591413 0.023 Uiso 1 1 calc R . . . .
H31B H 0.435920 0.162818 0.627330 0.023 Uiso 1 1 calc R . . . .
C32 C 0.4799(3) 0.3037(2) 0.59771(9) 0.0169(6) Uani 1 1 d . . . . .
H32A H 0.542487 0.320236 0.619011 0.020 Uiso 1 1 calc R . . . .
H32B H 0.438776 0.371671 0.589985 0.020 Uiso 1 1 calc R . . . .
C33 C 0.0267(3) 0.1286(2) 0.55992(9) 0.0191(6) Uani 1 1 d . . . . .
C34 C -0.0782(3) 0.0948(2) 0.53975(10) 0.0213(7) Uani 1 1 d . . . . .
H34 H -0.111896 0.137128 0.517915 0.026 Uiso 1 1 calc R . . . .
C35 C -0.1345(3) 0.0001(3) 0.55103(11) 0.0265(7) Uani 1 1 d . . . . .
H35 H -0.206125 -0.021723 0.537026 0.032 Uiso 1 1 calc R . . . .
C36 C -0.0860(3) -0.0623(3) 0.58270(11) 0.0277(7) Uani 1 1 d . . . . .
H36 H -0.124057 -0.127153 0.590375 0.033 Uiso 1 1 calc R . . . .
C37 C 0.0184(3) -0.0300(3) 0.60324(12) 0.0350(9) Uani 1 1 d . . . . .
H37 H 0.051545 -0.072330 0.625162 0.042 Uiso 1 1 calc R . . . .
C38 C 0.0739(3) 0.0643(3) 0.59159(11) 0.0303(8) Uani 1 1 d . . . . .
H38 H 0.145880 0.085592 0.605549 0.036 Uiso 1 1 calc R . . . .
C39 C 0.0864(3) 0.2325(2) 0.54864(10) 0.0195(6) Uani 1 1 d . . . . .
H39A H 0.116779 0.268371 0.574153 0.023 Uiso 1 1 calc R . . . .
H39B H 0.026689 0.280840 0.535174 0.023 Uiso 1 1 calc R . . . .
C40 C 0.1889(3) 0.2166(2) 0.51992(10) 0.0191(6) Uani 1 1 d . . . . .
H40A H 0.157419 0.203873 0.491454 0.023 Uiso 1 1 calc R . . . .
H40B H 0.236355 0.152891 0.528728 0.023 Uiso 1 1 calc R . . . .
C41 C 0.0820(3) 0.6734(2) 0.61123(9) 0.0186(6) Uani 1 1 d . . . . .
C42 C 0.1889(3) 0.6824(3) 0.63446(10) 0.0237(7) Uani 1 1 d . . . . .
H42 H 0.262307 0.683867 0.620851 0.028 Uiso 1 1 calc R . . . .
C43 C 0.1889(3) 0.6891(3) 0.67675(10) 0.0280(7) Uani 1 1 d . . . . .
H43 H 0.262042 0.695011 0.692153 0.034 Uiso 1 1 calc R . . . .
C44 C 0.0825(3) 0.6872(3) 0.69696(10) 0.0283(8) Uani 1 1 d . . . . .
H44 H 0.082759 0.691598 0.726182 0.034 Uiso 1 1 calc R . . . .
C45 C -0.0243(3) 0.6789(3) 0.67449(10) 0.0243(7) Uani 1 1 d . . . . .
H45 H -0.097520 0.677713 0.688211 0.029 Uiso 1 1 calc R . . . .
C46 C -0.0236(3) 0.6723(2) 0.63185(10) 0.0203(6) Uani 1 1 d . . . . .
H46 H -0.096969 0.666962 0.616518 0.024 Uiso 1 1 calc R . . . .
C47 C 0.0827(3) 0.6657(2) 0.56460(9) 0.0188(6) Uani 1 1 d . . . . .
H47A H 0.120583 0.731019 0.553537 0.023 Uiso 1 1 calc R . . . .
H47B H -0.000432 0.663131 0.553462 0.023 Uiso 1 1 calc R . . . .
C48 C 0.1494(3) 0.5659(2) 0.55001(9) 0.0164(6) Uani 1 1 d . . . . .
H48A H 0.107749 0.499853 0.558641 0.020 Uiso 1 1 calc R . . . .
H48B H 0.230971 0.564890 0.562586 0.020 Uiso 1 1 calc R . . . .
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'
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
S1 Ni1 Ni3 132.58(3) . 3_666 ?
S1 Ni1 S3 98.55(4) . 3_666 ?
S3 Ni1 Ni3 49.87(2) 3_666 3_666 ?
S5 Ni1 S1 82.54(3) . . ?
S5 Ni1 Ni3 118.27(3) . 3_666 ?
S5 Ni1 S3 163.69(3) . 3_666 ?
S6 Ni1 S1 176.56(3) . . ?
S6 Ni1 Ni3 49.78(2) . 3_666 ?
S6 Ni1 S3 81.51(3) . 3_666 ?
S6 Ni1 S5 98.38(3) . . ?
Ni1 S1 Ni2 86.55(3) . . ?
C8 S1 Ni1 113.41(10) . . ?
C8 S1 Ni2 112.79(10) . . ?
C2 C1 C6 118.1(3) . . ?
C2 C1 C7 120.0(3) . . ?
C6 C1 C7 121.9(3) . . ?
Ni2 S2 Ni3 83.29(3) . . ?
C16 S2 Ni2 103.48(11) . . ?
C16 S2 Ni3 107.60(10) . . ?
S1 Ni2 S2 99.00(4) . . ?
S1 Ni2 Ni3 138.63(3) . . ?
S1 Ni2 S4 171.68(3) . . ?
S2 Ni2 Ni3 48.56(3) . . ?
S4 Ni2 S2 82.46(3) . . ?
S4 Ni2 Ni3 47.36(2) . . ?
S5 Ni2 S1 82.45(3) . . ?
S5 Ni2 S2 170.57(3) . . ?
S5 Ni2 Ni3 125.35(3) . . ?
S5 Ni2 S4 97.46(3) . . ?
C1 C2 H2 119.5 . . ?
C1 C2 C3 121.0(3) . . ?
C3 C2 H2 119.5 . . ?
Ni1 Ni3 Ni2 115.328(16) 3_666 . ?
S2 Ni3 Ni1 122.41(3) . 3_666 ?
S2 Ni3 Ni2 48.15(2) . . ?
S3 Ni3 Ni1 49.89(2) . 3_666 ?
S3 Ni3 S2 167.82(3) . . ?
S3 Ni3 Ni2 123.29(3) . . ?
S4 Ni3 Ni1 130.74(3) . 3_666 ?
S4 Ni3 S2 82.64(3) . . ?
S4 Ni3 Ni2 48.01(2) . . ?
S4 Ni3 S3 96.50(3) . . ?
S4 Ni3 S6 176.46(3) . 3_666 ?
S6 Ni3 Ni1 49.59(2) 3_666 3_666 ?
S6 Ni3 S2 100.03(3) 3_666 . ?
S6 Ni3 Ni2 135.53(3) 3_666 . ?
S6 Ni3 S3 81.38(3) 3_666 . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 119.9(3) . . ?
C4 C3 H3 120.0 . . ?
Ni3 S3 Ni1 80.24(3) . 3_666 ?
C24 S3 Ni1 109.45(10) . 3_666 ?
C24 S3 Ni3 106.87(11) . . ?
Ni3 S4 Ni2 84.63(3) . . ?
C32 S4 Ni2 112.87(10) . . ?
C32 S4 Ni3 114.79(10) . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.9(3) . . ?
C5 C4 H4 120.0 . . ?
Ni1 S5 Ni2 86.69(3) . . ?
C40 S5 Ni1 112.24(10) . . ?
C40 S5 Ni2 104.77(10) . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(3) . . ?
C6 C5 H5 120.0 . . ?
Ni1 S6 Ni3 80.63(3) . 3_666 ?
C48 S6 Ni1 115.88(10) . . ?
C48 S6 Ni3 113.25(10) . 3_666 ?
C1 C6 H6 119.5 . . ?
C5 C6 C1 121.0(3) . . ?
C5 C6 H6 119.5 . . ?
C1 C7 H7A 108.7 . . ?
C1 C7 H7B 108.7 . . ?
C1 C7 C8 114.1(2) . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
S1 C8 H8A 109.4 . . ?
S1 C8 H8B 109.4 . . ?
C7 C8 S1 111.0(2) . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C10 C9 C15 119.1(3) . . ?
C14 C9 C10 118.2(3) . . ?
C14 C9 C15 122.6(3) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.2(3) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(3) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.2(3) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.5(3) . . ?
C14 C13 H13 119.7 . . ?
C9 C14 C13 120.7(3) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C9 C15 H15A 107.8 . . ?
C9 C15 H15B 107.8 . . ?
C9 C15 C16 118.0(3) . . ?
H15A C15 H15B 107.2 . . ?
C16 C15 H15A 107.8 . . ?
C16 C15 H15B 107.8 . . ?
S2 C16 H16A 109.0 . . ?
S2 C16 H16B 109.0 . . ?
C15 C16 S2 113.0(2) . . ?
C15 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C18 C17 C23 120.5(3) . . ?
C22 C17 C18 118.2(3) . . ?
C22 C17 C23 121.3(3) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(4) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.5(4) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(4) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.4(4) . . ?
C22 C21 H21 120.3 . . ?
C17 C22 C21 121.4(4) . . ?
C17 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C17 C23 H23A 108.8 . . ?
C17 C23 H23B 108.8 . . ?
C17 C23 C24 113.7(3) . . ?
H23A C23 H23B 107.7 . . ?
C24 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
S3 C24 H24A 109.3 . . ?
S3 C24 H24B 109.3 . . ?
C23 C24 S3 111.6(2) . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C26 C25 C31 121.5(3) . . ?
C30 C25 C26 118.4(3) . . ?
C30 C25 C31 120.0(3) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.1(3) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.8(3) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.6(3) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.6(3) . . ?
C30 C29 H29 119.7 . . ?
C25 C30 H30 119.8 . . ?
C29 C30 C25 120.4(3) . . ?
C29 C30 H30 119.8 . . ?
C25 C31 H31A 108.6 . . ?
C25 C31 H31B 108.6 . . ?
C25 C31 C32 114.8(2) . . ?
H31A C31 H31B 107.6 . . ?
C32 C31 H31A 108.6 . . ?
C32 C31 H31B 108.6 . . ?
S4 C32 H32A 109.9 . . ?
S4 C32 H32B 109.9 . . ?
C31 C32 S4 108.9(2) . . ?
C31 C32 H32A 109.9 . . ?
C31 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
C34 C33 C39 121.4(3) . . ?
C38 C33 C34 117.9(3) . . ?
C38 C33 C39 120.6(3) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.1(3) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.9(3) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.0(3) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.2 . . ?
C38 C37 C36 119.6(3) . . ?
C38 C37 H37 120.2 . . ?
C33 C38 H38 119.3 . . ?
C37 C38 C33 121.5(3) . . ?
C37 C38 H38 119.3 . . ?
C33 C39 H39A 109.0 . . ?
C33 C39 H39B 109.0 . . ?
C33 C39 C40 113.1(2) . . ?
H39A C39 H39B 107.8 . . ?
C40 C39 H39A 109.0 . . ?
C40 C39 H39B 109.0 . . ?
S5 C40 H40A 109.8 . . ?
S5 C40 H40B 109.8 . . ?
C39 C40 S5 109.2(2) . . ?
C39 C40 H40A 109.8 . . ?
C39 C40 H40B 109.8 . . ?
H40A C40 H40B 108.3 . . ?
C42 C41 C47 120.5(3) . . ?
C46 C41 C42 118.4(3) . . ?
C46 C41 C47 121.1(3) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.7(3) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C44 120.2(3) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 119.9(3) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 120.2 . . ?
C44 C45 C46 119.6(3) . . ?
C46 C45 H45 120.2 . . ?
C41 C46 C45 121.2(3) . . ?
C41 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
C41 C47 H47A 109.1 . . ?
C41 C47 H47B 109.1 . . ?
C41 C47 C48 112.3(2) . . ?
H47A C47 H47B 107.9 . . ?
C48 C47 H47A 109.1 . . ?
C48 C47 H47B 109.1 . . ?
S6 C48 H48A 109.9 . . ?
S6 C48 H48B 109.9 . . ?
C47 C48 S6 109.1(2) . . ?
C47 C48 H48A 109.9 . . ?
C47 C48 H48B 109.9 . . ?
H48A C48 H48B 108.3 . . ?
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 S1 2.1937(9) . ?
Ni1 Ni3 2.8382(9) 3_666 ?
Ni1 S3 2.2026(9) 3_666 ?
Ni1 S5 2.1920(9) . ?
Ni1 S6 2.1903(9) . ?
S1 Ni2 2.1968(9) . ?
S1 C8 1.830(3) . ?
C1 C2 1.391(4) . ?
C1 C6 1.393(4) . ?
C1 C7 1.515(4) . ?
S2 Ni2 2.2108(10) . ?
S2 Ni3 2.2252(9) . ?
S2 C16 1.841(3) . ?
Ni2 Ni3 2.9478(9) . ?
Ni2 S4 2.2006(9) . ?
Ni2 S5 2.1928(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.393(5) . ?
Ni3 S3 2.2020(9) . ?
Ni3 S4 2.1779(9) . ?
Ni3 S6 2.1966(9) 3_666 ?
C3 H3 0.9500 . ?
C3 C4 1.379(5) . ?
S3 C24 1.836(3) . ?
S4 C32 1.829(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(5) . ?
S5 C40 1.845(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(4) . ?
S6 C48 1.814(3) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.524(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.391(4) . ?
C9 C14 1.384(4) . ?
C9 C15 1.511(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.390(5) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.525(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.400(5) . ?
C17 C22 1.382(5) . ?
C17 C23 1.512(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.368(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(5) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.522(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.394(4) . ?
C25 C30 1.391(4) . ?
C25 C31 1.517(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.386(5) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.524(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.393(4) . ?
C33 C38 1.392(4) . ?
C33 C39 1.506(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.390(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.383(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.387(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.387(5) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.522(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.400(4) . ?
C41 C46 1.384(4) . ?
C41 C47 1.517(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.376(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.385(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.387(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.387(4) . ?
C46 H46 0.9500 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.532(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
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 S1 C8 C7 -86.1(2) . . . . ?
Ni1 S3 C24 C23 -164.90(19) 3_666 . . . ?
Ni1 S5 C40 C39 -103.9(2) . . . . ?
Ni1 S6 C48 C47 177.11(16) . . . . ?
C1 C2 C3 C4 1.3(5) . . . . ?
C1 C7 C8 S1 179.5(2) . . . . ?
Ni2 S1 C8 C7 177.59(17) . . . . ?
Ni2 S2 C16 C15 57.5(2) . . . . ?
Ni2 S4 C32 C31 91.8(2) . . . . ?
Ni2 S5 C40 C39 163.61(18) . . . . ?
C2 C1 C6 C5 1.0(5) . . . . ?
C2 C1 C7 C8 140.6(3) . . . . ?
C2 C3 C4 C5 -0.2(5) . . . . ?
Ni3 S2 C16 C15 144.6(2) . . . . ?
Ni3 S3 C24 C23 -79.5(2) . . . . ?
Ni3 S4 C32 C31 -173.41(16) . . . . ?
Ni3 S6 C48 C47 86.5(2) 3_666 . . . ?
C3 C4 C5 C6 -0.5(5) . . . . ?
C4 C5 C6 C1 0.0(5) . . . . ?
C6 C1 C2 C3 -1.7(5) . . . . ?
C6 C1 C7 C8 -42.6(4) . . . . ?
C7 C1 C2 C3 175.2(3) . . . . ?
C7 C1 C6 C5 -175.8(3) . . . . ?
C9 C10 C11 C12 0.1(5) . . . . ?
C9 C15 C16 S2 62.5(3) . . . . ?
C10 C9 C14 C13 -0.8(5) . . . . ?
C10 C9 C15 C16 -149.2(3) . . . . ?
C10 C11 C12 C13 -0.4(5) . . . . ?
C11 C12 C13 C14 0.1(6) . . . . ?
C12 C13 C14 C9 0.5(5) . . . . ?
C14 C9 C10 C11 0.5(5) . . . . ?
C14 C9 C15 C16 33.4(4) . . . . ?
C15 C9 C10 C11 -177.0(3) . . . . ?
C15 C9 C14 C13 176.6(3) . . . . ?
C17 C18 C19 C20 0.5(6) . . . . ?
C17 C23 C24 S3 -62.9(3) . . . . ?
C18 C17 C22 C21 -0.1(5) . . . . ?
C18 C17 C23 C24 129.6(3) . . . . ?
C18 C19 C20 C21 -1.0(6) . . . . ?
C19 C20 C21 C22 0.9(6) . . . . ?
C20 C21 C22 C17 -0.4(5) . . . . ?
C22 C17 C18 C19 0.0(5) . . . . ?
C22 C17 C23 C24 -51.2(4) . . . . ?
C23 C17 C18 C19 179.3(3) . . . . ?
C23 C17 C22 C21 -179.3(3) . . . . ?
C25 C26 C27 C28 0.4(5) . . . . ?
C25 C31 C32 S4 -167.5(2) . . . . ?
C26 C25 C30 C29 1.0(5) . . . . ?
C26 C25 C31 C32 52.0(4) . . . . ?
C26 C27 C28 C29 0.9(5) . . . . ?
C27 C28 C29 C30 -1.2(5) . . . . ?
C28 C29 C30 C25 0.2(5) . . . . ?
C30 C25 C26 C27 -1.3(4) . . . . ?
C30 C25 C31 C32 -131.4(3) . . . . ?
C31 C25 C26 C27 175.3(3) . . . . ?
C31 C25 C30 C29 -175.7(3) . . . . ?
C33 C34 C35 C36 -0.2(5) . . . . ?
C33 C39 C40 S5 -162.2(2) . . . . ?
C34 C33 C38 C37 -0.7(5) . . . . ?
C34 C33 C39 C40 -98.5(3) . . . . ?
C34 C35 C36 C37 0.3(5) . . . . ?
C35 C36 C37 C38 -0.6(6) . . . . ?
C36 C37 C38 C33 0.8(6) . . . . ?
C38 C33 C34 C35 0.4(5) . . . . ?
C38 C33 C39 C40 82.8(4) . . . . ?
C39 C33 C34 C35 -178.3(3) . . . . ?
C39 C33 C38 C37 178.1(3) . . . . ?
C41 C42 C43 C44 -0.1(5) . . . . ?
C41 C47 C48 S6 -175.3(2) . . . . ?
C42 C41 C46 C45 -0.6(5) . . . . ?
C42 C41 C47 C48 61.3(4) . . . . ?
C42 C43 C44 C45 -0.2(5) . . . . ?
C43 C44 C45 C46 0.1(5) . . . . ?
C44 C45 C46 C41 0.3(5) . . . . ?
C46 C41 C42 C43 0.5(5) . . . . ?
C46 C41 C47 C48 -119.0(3) . . . . ?
C47 C41 C42 C43 -179.8(3) . . . . ?
C47 C41 C46 C45 179.7(3) . . . . ?
