#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/64/4106435.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_4106435
loop_
_publ_author_name
'Edwin C. Constable'
'Guoqi Zhang'
'Daniel Häussinger'
'Catherine E. Housecroft'
'Jennifer A. Zampese'
_publ_section_title
;
 Metallohosts with a Heart of Carbon
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10776
_journal_page_last               10779
_journal_paper_doi               10.1021/ja204888w
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         '2(C33 H39 N3 Ni3 O6 S3), C60, C H2 Cl2'
_chemical_formula_sum            'C127 H80 Cl2 N6 Ni6 O12 S6'
_chemical_formula_weight         2497.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           159
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   18.551(3)
_cell_length_b                   18.551(3)
_cell_length_c                   16.155(3)
_cell_measurement_reflns_used    3705
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      47.85
_cell_measurement_theta_min      4.90
_cell_volume                     4814.7(14)
_computing_cell_refinement       'Stoe IPDS'
_computing_data_collection       'Stoe IPDS'
_computing_data_reduction        'Stoe IPDS'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            81838
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    1.412
_exptl_absorpt_correction_T_max  0.8717
_exptl_absorpt_correction_T_min  0.7655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing 1951)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_description       block
_exptl_crystal_F_000             2556
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         7362
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0607P)²+5.3220P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1145
_reflns_number_gt                7006
_reflns_number_total             7362
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja204888w_si_001_3.cif
_cod_data_source_block           gq226
_cod_original_cell_volume        4814.5(13)
_cod_original_sg_symbol_Hall     P3-2c
_cod_database_code               4106435
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1A Ni 0.55534(3) 0.22179(3) 0.50012(3) 0.02403(11) Uani 1 1 d . . .
S1A S 0.66500(6) 0.23786(7) 0.56653(6) 0.0282(2) Uani 1 1 d . . .
N1A N 0.5420(2) 0.1225(2) 0.4534(2) 0.0268(6) Uani 1 1 d . . .
O1A O 0.45632(18) 0.20638(17) 0.45605(19) 0.0305(6) Uani 1 1 d . . .
O2A O 0.31766(17) 0.20613(18) 0.4362(2) 0.0316(6) Uani 1 1 d . . .
C1A C 0.6528(3) 0.1361(3) 0.5432(3) 0.0314(8) Uani 1 1 d . . .
H1AA H 0.7077 0.1394 0.5441 0.038 Uiso 1 1 calc R . .
H1AB H 0.6169 0.0950 0.5854 0.038 Uiso 1 1 calc R . .
C2A C 0.6140(2) 0.1092(3) 0.4590(3) 0.0282(8) Uani 1 1 d . . .
H2AA H 0.6552 0.1419 0.4157 0.034 Uiso 1 1 calc R . .
H2AB H 0.5955 0.0496 0.4502 0.034 Uiso 1 1 calc R . .
C3A C 0.4754(2) 0.0651(2) 0.4179(2) 0.0247(7) Uani 1 1 d . . .
H3AA H 0.4767 0.0176 0.3979 0.030 Uiso 1 1 calc R . .
C4A C 0.3999(3) 0.0669(2) 0.4061(2) 0.0266(8) Uani 1 1 d . . .
C5A C 0.3950(2) 0.1378(2) 0.4267(2) 0.0243(7) Uani 1 1 d . . .
C6A C 0.3179(2) 0.1353(2) 0.4135(2) 0.0264(7) Uani 1 1 d . . .
C7A C 0.2503(3) 0.0640(3) 0.3830(3) 0.0327(9) Uani 1 1 d . . .
H7AA H 0.1986 0.0623 0.3760 0.039 Uiso 1 1 calc R . .
C8A C 0.2569(3) -0.0056(3) 0.3625(3) 0.0352(9) Uani 1 1 d . . .
H8AA H 0.2104 -0.0535 0.3396 0.042 Uiso 1 1 calc R . .
C9A C 0.3296(3) -0.0053(3) 0.3751(3) 0.0326(11) Uani 1 1 d . . .
H9AA H 0.3331 -0.0536 0.3631 0.039 Uiso 1 1 calc R . .
C10A C 0.2388(3) 0.2022(3) 0.4385(3) 0.0332(8) Uani 1 1 d . . .
H10A H 0.1986 0.1541 0.4719 0.040 Uiso 1 1 calc R . .
H10B H 0.2162 0.1964 0.3818 0.040 Uiso 1 1 calc R . .
C11A C 0.2537(3) 0.2827(3) 0.4772(3) 0.0402(11) Uani 1 1 d . . .
H11A H 0.2783 0.2887 0.5323 0.060 Uiso 1 1 calc R . .
H11B H 0.2007 0.2820 0.4821 0.060 Uiso 1 1 calc R . .
H11C H 0.2919 0.3296 0.4423 0.060 Uiso 1 1 calc R . .
Ni1B Ni 0.11324(3) 0.11325(3) 0.62069(3) 0.02745(12) Uani 1 1 d . . .
S1B S 0.00163(6) 0.09553(7) 0.55665(6) 0.0283(2) Uani 1 1 d . . .
N1B N 0.1234(2) 0.2098(2) 0.6709(2) 0.0286(7) Uani 1 1 d . . .
O1B O 0.21584(19) 0.13303(18) 0.6584(2) 0.0376(7) Uani 1 1 d . . .
O2B O 0.35723(18) 0.13817(19) 0.6794(2) 0.0360(7) Uani 1 1 d . . .
C1B C 0.0145(3) 0.1976(3) 0.5800(3) 0.0307(8) Uani 1 1 d . . .
H1BA H 0.0521 0.2391 0.5391 0.037 Uiso 1 1 calc R . .
H1BB H -0.0400 0.1952 0.5778 0.037 Uiso 1 1 calc R . .
C2B C 0.0510(3) 0.2216(2) 0.6659(3) 0.0328(9) Uani 1 1 d . . .
H2BA H 0.0682 0.2805 0.6770 0.039 Uiso 1 1 calc R . .
H2BB H 0.0090 0.1865 0.7077 0.039 Uiso 1 1 calc R . .
C3B C 0.1879(3) 0.2649(2) 0.7109(3) 0.0306(8) Uani 1 1 d . . .
H3BA H 0.1837 0.3093 0.7350 0.037 Uiso 1 1 calc R . .
C4B C 0.2650(3) 0.2660(2) 0.7227(3) 0.0286(8) Uani 1 1 d . . .
C5B C 0.2740(3) 0.1989(3) 0.6952(3) 0.0306(8) Uani 1 1 d . . .
C6B C 0.3532(3) 0.2051(3) 0.7077(2) 0.0294(8) Uani 1 1 d . . .
C7B C 0.4172(3) 0.2738(3) 0.7452(3) 0.0324(9) Uani 1 1 d . . .
H7BA H 0.4694 0.2767 0.7527 0.039 Uiso 1 1 calc R . .
C8B C 0.4068(3) 0.3396(3) 0.7724(3) 0.0386(10) Uani 1 1 d . . .
H8BA H 0.4520 0.3874 0.7970 0.046 Uiso 1 1 calc R . .
C9B C 0.3310(3) 0.3348(3) 0.7635(3) 0.0294(10) Uani 1 1 d . . .
H9BA H 0.3228 0.3778 0.7848 0.035 Uiso 1 1 calc R . .
C10B C 0.4345(3) 0.1394(3) 0.6913(3) 0.0329(9) Uani 1 1 d . . .
H10C H 0.4489 0.1451 0.7509 0.039 Uiso 1 1 calc R . .
H10D H 0.4799 0.1871 0.6614 0.039 Uiso 1 1 calc R . .
C11B C 0.4238(3) 0.0599(3) 0.6587(3) 0.0435(11) Uani 1 1 d . . .
H11D H 0.3807 0.0134 0.6907 0.065 Uiso 1 1 calc R . .
H11E H 0.4765 0.0600 0.6636 0.065 Uiso 1 1 calc R . .
H11F H 0.4072 0.0538 0.6004 0.065 Uiso 1 1 calc R . .
C12A C 0.5204(6) 0.3603(6) -0.0280(6) 0.086(2) Uani 1 1 d U . .
C13A C 0.4997(4) 0.3679(4) 0.0529(7) 0.085(3) Uani 1 1 d U . .
C14A C 0.4610(3) 0.2928(5) 0.1082(7) 0.077(2) Uani 1 1 d . . .
C15A C 0.4486(3) 0.2191(4) 0.0740(6) 0.074(2) Uani 1 1 d . . .
C16A C 0.4730(4) 0.2196(5) -0.0117(6) 0.083(2) Uani 1 1 d D . .
C17A C 0.5086(6) 0.2844(7) -0.0614(6) 0.102(3) Uani 1 1 d DU . .
C18A C 0.5803(5) 0.3024(7) -0.1144(4) 0.081(2) Uani 1 1 d . . .
C19A C 0.6357(10) 0.3886(9) -0.1128(5) 0.116(4) Uani 1 1 d . . .
C20A C 0.6014(7) 0.4258(7) -0.0640(6) 0.102(3) Uani 1 1 d U . .
C21A C 0.6495(6) 0.4923(6) -0.0118(7) 0.094(3) Uani 1 1 d . . .
C22A C 0.6275(5) 0.4990(4) 0.0649(6) 0.079(2) Uani 1 1 d . . .
C23A C 0.5514(4) 0.4371(4) 0.1008(6) 0.073(2) Uani 1 1 d . . .
C24A C 0.5499(5) 0.4121(6) 0.1849(6) 0.084(2) Uani 1 1 d . . .
C25A C 0.4911(5) 0.3186(6) 0.1851(8) 0.100(3) Uani 1 1 d . . .
C26A C 0.5076(5) 0.2681(7) 0.2363(6) 0.100(3) Uani 1 1 d U . .
C27A C 0.4924(5) 0.1850(6) 0.2002(6) 0.091(3) Uani 1 1 d . . .
C28A C 0.4640(3) 0.1661(4) 0.1203(7) 0.079(2) Uani 1 1 d . . .
C29A C 0.5807(7) 0.3026(10) 0.2881(5) 0.122(4) Uani 1 1 d U . .
C30A C 0.6107(6) 0.2467(5) 0.2878(4) 0.078(2) Uani 1 1 d . . .
C31A C 0.5598(8) 0.1743(7) 0.2345(7) 0.118(4) Uani 1 1 d . . .
Cl1B Cl 0.09793(16) 0.05974(15) 0.81589(18) 0.0686(6) Uani 0.67 1 d P . .
C12B C 0.0000 0.0000 0.8457(7) 0.060(2) Uani 1 3 d S . .
H12A H -0.0031 0.0020 0.9068 0.073 Uiso 0.33 1 calc PR A 1
H12B H -0.0344 0.0220 0.8221 0.073 Uiso 0.33 1 calc PR A 1
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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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
O1A Ni1A N1A 93.41(14) . .
O1A Ni1A S1A 173.15(10) . .
N1A Ni1A S1A 89.33(11) . .
O1A Ni1A S1A 89.80(9) . 3_665
N1A Ni1A S1A 174.72(10) . 3_665
S1A Ni1A S1A 87.02(6) . 3_665
C1A S1A Ni1A 97.58(14) . .
C1A S1A Ni1A 107.71(14) . 2_655
Ni1A S1A Ni1A 108.30(5) . 2_655
C3A N1A C2A 117.4(3) . .
C3A N1A Ni1A 125.9(3) . .
C2A N1A Ni1A 116.7(3) . .
C5A O1A Ni1A 127.3(3) . .
C6A O2A C10A 117.0(3) . .
C2A C1A S1A 108.7(3) . .
C2A C1A H1AA 109.9 . .
S1A C1A H1AA 109.9 . .
C2A C1A H1AB 109.9 . .
S1A C1A H1AB 109.9 . .
H1AA C1A H1AB 108.3 . .
N1A C2A C1A 108.8(3) . .
N1A C2A H2AA 109.9 . .
C1A C2A H2AA 109.9 . .
N1A C2A H2AB 109.9 . .
C1A C2A H2AB 109.9 . .
H2AA C2A H2AB 108.3 . .
N1A C3A C4A 125.6(3) . .
N1A C3A H3AA 117.2 . .
C4A C3A H3AA 117.2 . .
C5A C4A C9A 120.7(4) . .
C5A C4A C3A 120.9(4) . .
C9A C4A C3A 118.4(4) . .
O1A C5A C4A 124.7(4) . .
O1A C5A C6A 117.4(3) . .
C4A C5A C6A 117.9(3) . .
O2A C6A C7A 125.3(4) . .
O2A C6A C5A 114.5(3) . .
C7A C6A C5A 120.2(4) . .
C6A C7A C8A 120.8(4) . .
C6A C7A H7AA 119.6 . .
C8A C7A H7AA 119.6 . .
C9A C8A C7A 120.3(4) . .
C9A C8A H8AA 119.9 . .
C7A C8A H8AA 119.9 . .
C8A C9A C4A 120.0(4) . .
C8A C9A H9AA 120.0 . .
C4A C9A H9AA 120.0 . .
O2A C10A C11A 106.5(4) . .
O2A C10A H10A 110.4 . .
C11A C10A H10A 110.4 . .
O2A C10A H10B 110.4 . .
C11A C10A H10B 110.4 . .
H10A C10A H10B 108.6 . .
C10A C11A H11A 109.5 . .
C10A C11A H11B 109.5 . .
H11A C11A H11B 109.5 . .
C10A C11A H11C 109.5 . .
H11A C11A H11C 109.5 . .
H11B C11A H11C 109.5 . .
O1B Ni1B N1B 93.73(15) . .
O1B Ni1B S1B 170.81(11) . .
N1B Ni1B S1B 89.09(11) . .
O1B Ni1B S1B 90.02(9) . 3
N1B Ni1B S1B 176.16(12) . 3
S1B Ni1B S1B 87.08(6) . 3
C1B S1B Ni1B 97.07(15) . .
C1B S1B Ni1B 107.79(15) . 2
Ni1B S1B Ni1B 110.88(5) . 2
C3B N1B C2B 117.7(4) . .
C3B N1B Ni1B 125.3(3) . .
C2B N1B Ni1B 116.9(3) . .
C5B O1B Ni1B 128.6(3) . .
C6B O2B C10B 116.8(3) . .
C2B C1B S1B 107.7(3) . .
C2B C1B H1BA 110.2 . .
S1B C1B H1BA 110.2 . .
C2B C1B H1BB 110.2 . .
S1B C1B H1BB 110.2 . .
H1BA C1B H1BB 108.5 . .
N1B C2B C1B 108.4(4) . .
N1B C2B H2BA 110.0 . .
C1B C2B H2BA 110.0 . .
N1B C2B H2BB 110.0 . .
C1B C2B H2BB 110.0 . .
H2BA C2B H2BB 108.4 . .
N1B C3B C4B 127.0(4) . .
N1B C3B H3BA 116.5 . .
C4B C3B H3BA 116.5 . .
C5B C4B C9B 120.8(4) . .
C5B C4B C3B 120.3(4) . .
C9B C4B C3B 118.9(4) . .
O1B C5B C4B 124.4(4) . .
O1B C5B C6B 118.5(4) . .
C4B C5B C6B 117.1(4) . .
O2B C6B C7B 125.3(4) . .
O2B C6B C5B 113.7(4) . .
C7B C6B C5B 120.9(4) . .
C6B C7B C8B 121.0(4) . .
C6B C7B H7BA 119.5 . .
C8B C7B H7BA 119.5 . .
C9B C8B C7B 119.6(4) . .
C9B C8B H8BA 120.2 . .
C7B C8B H8BA 120.2 . .
C8B C9B C4B 120.4(4) . .
C8B C9B H9BA 119.8 . .
C4B C9B H9BA 119.8 . .
O2B C10B C11B 107.5(4) . .
O2B C10B H10C 110.2 . .
C11B C10B H10C 110.2 . .
O2B C10B H10D 110.2 . .
C11B C10B H10D 110.2 . .
H10C C10B H10D 108.5 . .
C10B C11B H11D 109.5 . .
C10B C11B H11E 109.5 . .
H11D C11B H11E 109.5 . .
C10B C11B H11F 109.5 . .
H11D C11B H11F 109.5 . .
H11E C11B H11F 109.5 . .
C13A C12A C17A 123.1(9) . .
C13A C12A C20A 119.9(8) . .
C17A C12A C20A 104.6(9) . .
C12A C13A C23A 121.3(8) . .
C12A C13A C14A 119.6(7) . .
C23A C13A C14A 108.3(9) . .
C25A C14A C15A 123.7(8) . .
C25A C14A C13A 107.3(7) . .
C15A C14A C13A 116.4(8) . .
C28A C15A C14A 119.8(9) . .
C28A C15A C16A 110.4(7) . .
C14A C15A C16A 118.5(8) . .
C17A C16A C15A 126.8(9) . .
C17A C16A C21A 117.8(10) . 2_655
C15A C16A C21A 103.7(8) . 2_655
C16A C17A C12A 115.6(10) . .
C16A C17A C18A 123.1(10) . .
C12A C17A C18A 108.8(9) . .
C19A C18A C19A 119.9(11) . 2_655
C19A C18A C17A 108.1(10) . .
C19A C18A C17A 118.5(11) 2_655 .
C20A C19A C18A 108.7(12) . .
C20A C19A C18A 121.1(13) . 3_665
C18A C19A C18A 120.0(11) . 3_665
C21A C20A C19A 122.3(11) . .
C21A C20A C12A 115.0(9) . .
C19A C20A C12A 109.8(11) . .
C22A C21A C20A 124.0(9) . .
C22A C21A C16A 107.5(9) . 3_665
C20A C21A C16A 117.2(9) . 3_665
C21A C22A C23A 122.0(8) . .
C21A C22A C28A 110.1(8) . 3_665
C23A C22A C28A 116.3(8) . 3_665
C13A C23A C22A 117.8(8) . .
C13A C23A C24A 109.7(8) . .
C22A C23A C24A 120.0(7) . .
C31A C24A C23A 125.7(9) 3_665 .
C31A C24A C25A 116.3(10) 3_665 .
C23A C24A C25A 104.9(9) . .
C14A C25A C26A 119.9(9) . .
C14A C25A C24A 109.7(9) . .
C26A C25A C24A 119.6(11) . .
C25A C26A C29A 121.4(11) . .
C25A C26A C27A 117.2(9) . .
C29A C26A C27A 109.0(11) . .
C28A C27A C31A 124.3(9) . .
C28A C27A C26A 117.9(7) . .
C31A C27A C26A 104.6(10) . .
C27A C28A C15A 121.4(8) . .
C27A C28A C22A 118.3(7) . 2_655
C15A C28A C22A 108.4(8) . 2_655
C30A C29A C30A 120.9(11) . 3_665
C30A C29A C26A 107.7(12) . .
C30A C29A C26A 119.3(13) 3_665 .
C29A C30A C29A 119.1(11) . 2_655
C29A C30A C31A 111.5(11) . .
C29A C30A C31A 117.2(11) 2_655 .
C24A C31A C27A 115.1(11) 2_655 .
C24A C31A C30A 126.1(11) 2_655 .
C27A C31A C30A 107.3(10) . .
Cl1B C12B Cl1B 111.9(4) 3 .
Cl1B C12B H12A 109.2 3 .
Cl1B C12B H12A 109.2 . .
Cl1B C12B H12B 109.2 3 .
Cl1B C12B H12B 109.2 . .
H12A C12B H12B 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1A O1A 1.854(3) .
Ni1A N1A 1.889(3) .
Ni1A S1A 2.1846(11) .
Ni1A S1A 2.2326(11) 3_665
S1A C1A 1.825(5) .
S1A Ni1A 2.2326(11) 2_655
N1A C3A 1.294(5) .
N1A C2A 1.477(5) .
O1A C5A 1.300(5) .
O2A C6A 1.367(5) .
O2A C10A 1.428(5) .
C1A C2A 1.503(6) .
C1A H1AA 0.9900 .
C1A H1AB 0.9900 .
C2A H2AA 0.9900 .
C2A H2AB 0.9900 .
C3A C4A 1.431(6) .
C3A H3AA 0.9500 .
C4A C5A 1.402(5) .
C4A C9A 1.414(6) .
C5A C6A 1.424(5) .
C6A C7A 1.380(5) .
C7A C8A 1.397(6) .
C7A H7AA 0.9500 .
C8A C9A 1.361(6) .
C8A H8AA 0.9500 .
C9A H9AA 0.9500 .
C10A C11A 1.511(6) .
C10A H10A 0.9900 .
C10A H10B 0.9900 .
C11A H11A 0.9800 .
C11A H11B 0.9800 .
C11A H11C 0.9800 .
Ni1B O1B 1.852(3) .
Ni1B N1B 1.888(4) .
Ni1B S1B 2.1874(11) .
Ni1B S1B 2.2307(11) 3
S1B C1B 1.825(4) .
S1B Ni1B 2.2307(11) 2
N1B C3B 1.291(6) .
N1B C2B 1.467(5) .
O1B C5B 1.301(5) .
O2B C6B 1.360(5) .
O2B C10B 1.435(5) .
C1B C2B 1.510(6) .
C1B H1BA 0.9900 .
C1B H1BB 0.9900 .
C2B H2BA 0.9900 .
C2B H2BB 0.9900 .
C3B C4B 1.432(6) .
C3B H3BA 0.9500 .
C4B C5B 1.408(6) .
C4B C9B 1.414(6) .
C5B C6B 1.429(6) .
C6B C7B 1.374(6) .
C7B C8B 1.398(6) .
C7B H7BA 0.9500 .
C8B C9B 1.371(7) .
C8B H8BA 0.9500 .
C9B H9BA 0.9500 .
C10B C11B 1.483(6) .
C10B H10C 0.9900 .
C10B H10D 0.9900 .
C11B H11D 0.9800 .
C11B H11E 0.9800 .
C11B H11F 0.9800 .
C12A C13A 1.390(13) .
C12A C17A 1.418(14) .
C12A C20A 1.499(14) .
C13A C23A 1.390(11) .
C13A C14A 1.502(12) .
C14A C25A 1.347(15) .
C14A C15A 1.383(11) .
C15A C28A 1.374(10) .
C15A C16A 1.455(12) .
C16A C17A 1.317(11) .
C16A C21A 1.581(13) 2_655
C17A C18A 1.473(14) .
C18A C19A 1.403(15) .
C18A C19A 1.407(15) 2_655
C19A C20A 1.392(14) .
C19A C18A 1.407(15) 3_665
C20A C21A 1.388(14) .
C21A C22A 1.331(13) .
C21A C16A 1.581(13) 3_665
C22A C23A 1.423(11) .
C22A C28A 1.497(12) 3_665
C23A C24A 1.431(13) .
C24A C31A 1.312(14) 3_665
C24A C25A 1.519(12) .
C25A C26A 1.394(15) .
C26A C29A 1.443(14) .
C26A C27A 1.537(14) .
C27A C28A 1.371(13) .
C27A C31A 1.470(14) .
C28A C22A 1.497(12) 2_655
C29A C30A 1.400(15) .
C29A C30A 1.410(14) 3_665
C30A C29A 1.410(14) 2_655
C30A C31A 1.474(14) .
C31A C24A 1.312(14) 2_655
Cl1B C12B 1.658(4) .
C12B Cl1B 1.658(4) 3
C12B H12A 0.9900 .
C12B H12B 0.9900 .
