# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1498174'
_audit_update_record             
;
2016-08-08 deposited with the CCDC.
2016-10-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H44 N Ni S8'
_chemical_formula_weight         757.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.2472(17)
_cell_length_b                   11.0567(8)
_cell_length_c                   17.3281(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 121.0040(10)
_cell_angle_gamma                90.00
_cell_volume                     3817.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2497
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      22.16

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1644
_exptl_absorpt_coefficient_mu    0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7796
_exptl_absorpt_correction_T_max  0.8371
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10347
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         25.01
_reflns_number_total             3364
_reflns_number_gt                2410
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0695P)²+3.4722P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3364
_refine_ls_number_parameters     176
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.1414
_refine_ls_wR_factor_gt          0.1254
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Ni1 Ni 0.5000 0.0000 0.5000 0.0681(2) Uani 1 2 d S . .
C1 C 0.3513(2) -0.0382(3) 0.4320(2) 0.0728(10) Uani 1 1 d . . .
C2 C 0.3546(2) 0.0816(3) 0.4195(2) 0.0739(10) Uani 1 1 d . . .
C3 C 0.2209(2) 0.0875(3) 0.2949(3) 0.0773(10) Uani 1 1 d . . .
C4 C 0.2170(2) -0.0363(4) 0.3083(3) 0.0780(10) Uani 1 1 d . . .
C5 C 0.1640(2) -0.1013(4) 0.2399(3) 0.0931(13) Uani 1 1 d . . .
H5 H 0.1614 -0.1844 0.2461 0.112 Uiso 1 1 calc R . .
C6 C 0.1153(2) -0.0444(5) 0.1634(3) 0.0947(13) Uani 1 1 d . . .
H6 H 0.0790 -0.0886 0.1198 0.114 Uiso 1 1 calc R . .
C7 C 0.1195(2) 0.0750(5) 0.1510(3) 0.0911(12) Uani 1 1 d . . .
H7 H 0.0864 0.1125 0.0988 0.109 Uiso 1 1 calc R . .
C8 C 0.1725(2) 0.1409(4) 0.2149(3) 0.0824(11) Uani 1 1 d . . .
H8 H 0.1761 0.2224 0.2048 0.099 Uiso 1 1 calc R . .
C9 C 0.0284(2) 0.2177(4) 0.3339(2) 0.0884(12) Uani 1 1 d . . .
H9A H 0.0436 0.2710 0.3853 0.106 Uiso 1 1 calc R . .
H9B H -0.0078 0.1691 0.3298 0.106 Uiso 1 1 calc R . .
C15 C 0.1357(4) 0.5534(7) 0.3226(5) 0.174 Uani 1 1 d D . .
H15A H 0.1113 0.5958 0.2656 0.209 Uiso 1 1 calc R . .
H15B H 0.1514 0.6130 0.3704 0.209 Uiso 1 1 calc R . .
C10 C 0.0842(3) 0.1359(6) 0.3522(4) 0.153(3) Uani 1 1 d . . .
H10A H 0.1231 0.1836 0.3647 0.183 Uiso 1 1 calc R . .
H10B H 0.0714 0.0873 0.2991 0.183 Uiso 1 1 calc R . .
C14 C 0.0872(3) 0.4628(6) 0.3307(4) 0.138 Uani 1 1 d D . .
H14A H 0.1122 0.4181 0.3866 0.166 Uiso 1 1 calc R . .
H14B H 0.0524 0.5082 0.3330 0.166 Uiso 1 1 calc R . .
C11 C 0.1023(5) 0.0546(7) 0.4300(4) 0.195(4) Uani 1 1 d D . .
H11A H 0.1434 0.0852 0.4811 0.234 Uiso 1 1 calc R . .
H11B H 0.0675 0.0622 0.4448 0.234 Uiso 1 1 calc R . .
C16 C 0.1891(4) 0.4959(7) 0.3281(6) 0.201 Uani 1 1 d . . .
H16A H 0.2044 0.4339 0.3732 0.302 Uiso 1 1 calc R . .
H16B H 0.2246 0.5530 0.3440 0.302 Uiso 1 1 calc R . .
H16C H 0.1762 0.4601 0.2709 0.302 Uiso 1 1 calc R . .
C12 C 0.1113(7) -0.0676(8) 0.4218(7) 0.286(7) Uani 1 1 d D . .
H12A H 0.0732 -0.0984 0.3678 0.429 Uiso 1 1 calc R . .
H12B H 0.1159 -0.1101 0.4729 0.429 Uiso 1 1 calc R . .
H12C H 0.1511 -0.0788 0.4188 0.429 Uiso 1 1 calc R . .
C13 C 0.0541(2) 0.3725(5) 0.2515(3) 0.0988(14) Uani 1 1 d . . .
H13A H 0.0348 0.4174 0.1954 0.119 Uiso 1 1 calc R . .
H13B H 0.0886 0.3200 0.2544 0.119 Uiso 1 1 calc R . .
N1 N 0.0000 0.2953(4) 0.2500 0.0764(12) Uani 1 2 d S . .
S1 S 0.42948(5) 0.14567(8) 0.44197(7) 0.0775(3) Uani 1 1 d . . .
S2 S 0.42211(5) -0.12734(9) 0.47310(7) 0.0800(3) Uani 1 1 d . . .
S3 S 0.27640(6) -0.11029(11) 0.40765(8) 0.0943(4) Uani 1 1 d . . .
S4 S 0.28490(6) 0.17747(10) 0.38023(8) 0.0931(4) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 2.1435(10) 5_656 ?
Ni1 S1 2.1435(10) . ?
Ni1 S2 2.1469(11) 5_656 ?
Ni1 S2 2.1469(11) . ?
C1 C2 1.350(5) . ?
C1 S2 1.726(4) . ?
C1 S3 1.758(4) . ?
C2 S1 1.728(4) . ?
C2 S4 1.755(4) . ?
C3 C8 1.389(5) . ?
C3 C4 1.398(5) . ?
C3 S4 1.767(4) . ?
C4 C5 1.391(6) . ?
C4 S3 1.758(4) . ?
C5 C6 1.375(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.350(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.367(6) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.476(7) . ?
C9 N1 1.516(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C15 C16 1.355(9) . ?
C15 C14 1.567(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C10 C11 1.489(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C14 C13 1.545(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C11 C12 1.386(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 N1 1.509(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
N1 C13 1.509(5) 2 ?
N1 C9 1.516(5) 2 ?

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 S1 180.00(3) 5_656 . ?
S1 Ni1 S2 92.02(4) 5_656 5_656 ?
S1 Ni1 S2 87.99(4) . 5_656 ?
S1 Ni1 S2 87.98(4) 5_656 . ?
S1 Ni1 S2 92.02(4) . . ?
S2 Ni1 S2 180.0 5_656 . ?
C2 C1 S2 120.4(3) . . ?
C2 C1 S3 122.5(3) . . ?
S2 C1 S3 117.2(2) . . ?
C1 C2 S1 120.0(3) . . ?
C1 C2 S4 122.5(3) . . ?
S1 C2 S4 117.5(2) . . ?
C8 C3 C4 119.5(4) . . ?
C8 C3 S4 119.7(3) . . ?
C4 C3 S4 120.7(3) . . ?
C5 C4 C3 118.0(4) . . ?
C5 C4 S3 119.8(3) . . ?
C3 C4 S3 122.2(3) . . ?
C6 C5 C4 120.9(4) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C7 C6 C5 120.7(5) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 120.1(4) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C3 120.7(4) . . ?
C7 C8 H8 119.6 . . ?
C3 C8 H8 119.6 . . ?
C10 C9 N1 116.9(3) . . ?
C10 C9 H9A 108.1 . . ?
N1 C9 H9A 108.1 . . ?
C10 C9 H9B 108.1 . . ?
N1 C9 H9B 108.1 . . ?
H9A C9 H9B 107.3 . . ?
C16 C15 C14 111.7(7) . . ?
C16 C15 H15A 109.3 . . ?
C14 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
C9 C10 C11 111.7(5) . . ?
C9 C10 H10A 109.3 . . ?
C11 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
C13 C14 C15 112.7(5) . . ?
C13 C14 H14A 109.1 . . ?
C15 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C12 C11 C10 118.8(6) . . ?
C12 C11 H11A 107.6 . . ?
C10 C11 H11A 107.6 . . ?
C12 C11 H11B 107.6 . . ?
C10 C11 H11B 107.6 . . ?
H11A C11 H11B 107.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 114.2(4) . . ?
N1 C13 H13A 108.7 . . ?
C14 C13 H13A 108.7 . . ?
N1 C13 H13B 108.7 . . ?
C14 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C13 N1 C13 111.1(5) . 2 ?
C13 N1 C9 106.5(2) . 2 ?
C13 N1 C9 110.9(2) 2 2 ?
C13 N1 C9 110.9(2) . . ?
C13 N1 C9 106.5(2) 2 . ?
C9 N1 C9 111.1(4) 2 . ?
C2 S1 Ni1 103.62(13) . . ?
C1 S2 Ni1 103.49(14) . . ?
C1 S3 C4 101.82(18) . . ?
C2 S4 C3 101.32(18) . . ?

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
S2 C1 C2 S1 1.6(4) . . . . ?
S3 C1 C2 S1 -178.2(2) . . . . ?
S2 C1 C2 S4 -178.66(19) . . . . ?
S3 C1 C2 S4 1.5(5) . . . . ?
C8 C3 C4 C5 -0.3(6) . . . . ?
S4 C3 C4 C5 177.5(3) . . . . ?
C8 C3 C4 S3 180.0(3) . . . . ?
S4 C3 C4 S3 -2.2(5) . . . . ?
C3 C4 C5 C6 -2.8(6) . . . . ?
S3 C4 C5 C6 177.0(3) . . . . ?
C4 C5 C6 C7 3.2(7) . . . . ?
C5 C6 C7 C8 -0.4(7) . . . . ?
C6 C7 C8 C3 -2.8(6) . . . . ?
C4 C3 C8 C7 3.1(6) . . . . ?
S4 C3 C8 C7 -174.8(3) . . . . ?
N1 C9 C10 C11 -173.3(5) . . . . ?
C16 C15 C14 C13 -64.8(9) . . . . ?
C9 C10 C11 C12 133.5(9) . . . . ?
C15 C14 C13 N1 -172.0(5) . . . . ?
C14 C13 N1 C13 56.6(4) . . . 2 ?
C14 C13 N1 C9 177.4(4) . . . 2 ?
C14 C13 N1 C9 -61.6(6) . . . . ?
C10 C9 N1 C13 -57.2(6) . . . . ?
C10 C9 N1 C13 -178.2(5) . . . 2 ?
C10 C9 N1 C9 61.0(4) . . . 2 ?
C1 C2 S1 Ni1 -6.0(3) . . . . ?
S4 C2 S1 Ni1 174.30(17) . . . . ?
S1 Ni1 S1 C2 -29(18) 5_656 . . . ?
S2 Ni1 S1 C2 -173.69(13) 5_656 . . . ?
S2 Ni1 S1 C2 6.31(13) . . . . ?
C2 C1 S2 Ni1 3.6(3) . . . . ?
S3 C1 S2 Ni1 -176.55(17) . . . . ?
S1 Ni1 S2 C1 174.34(13) 5_656 . . . ?
S1 Ni1 S2 C1 -5.66(13) . . . . ?
S2 Ni1 S2 C1 138(11) 5_656 . . . ?
C2 C1 S3 C4 38.9(4) . . . . ?
S2 C1 S3 C4 -141.0(2) . . . . ?
C5 C4 S3 C1 142.3(3) . . . . ?
C3 C4 S3 C1 -38.0(4) . . . . ?
C1 C2 S4 C3 -41.8(4) . . . . ?
S1 C2 S4 C3 137.9(2) . . . . ?
C8 C3 S4 C2 -140.7(3) . . . . ?
C4 C3 S4 C2 41.5(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.050




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1498177'
_audit_update_record             
;
2016-08-08 deposited with the CCDC.
2016-10-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H52 N Ni S8'
_chemical_formula_weight         813.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.685(2)
_cell_length_b                   15.561(3)
_cell_length_c                   15.636(3)
_cell_angle_alpha                67.636(4)
_cell_angle_beta                 87.435(4)
_cell_angle_gamma                74.465(4)
_cell_volume                     2095.3(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4106
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      24.18

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             862
_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7957
_exptl_absorpt_correction_T_max  0.8288
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12128
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.41
_diffrn_reflns_theta_max         25.50
_reflns_number_total             7764
_reflns_number_gt                5422
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0127P)²+2.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7764
_refine_ls_number_parameters     426
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_ref         0.1194
_refine_ls_wR_factor_gt          0.1066
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_restrained_S_all      0.977
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Ni1 Ni 0.5000 1.0000 0.0000 0.0883(3) Uani 1 2 d S . .
Ni2 Ni 0.0000 0.0000 0.5000 0.06680(19) Uani 1 2 d S . .
C1 C 0.4074(6) 0.8142(4) 0.0676(3) 0.0981(14) Uani 1 1 d . . .
C2 C 0.5509(6) 0.7816(4) 0.0676(3) 0.1002(14) Uani 1 1 d . . .
C3 C 0.5438(7) 0.6043(4) 0.1911(4) 0.1116(16) Uani 1 1 d . . .
C4 C 0.3975(6) 0.6374(4) 0.1937(4) 0.1074(16) Uani 1 1 d . . .
C5 C 0.3289(7) 0.5907(4) 0.2709(4) 0.1141(16) Uani 1 1 d . . .
H5 H 0.2304 0.6138 0.2734 0.137 Uiso 1 1 calc R . .
C6 C 0.4060(8) 0.5107(4) 0.3436(5) 0.1206(18) Uani 1 1 d . . .
C7 C 0.5521(8) 0.4765(4) 0.3420(5) 0.1222(18) Uani 1 1 d . . .
C8 C 0.6225(7) 0.5229(4) 0.2659(5) 0.131(2) Uani 1 1 d . . .
H8 H 0.7213 0.5003 0.2645 0.157 Uiso 1 1 calc R . .
C9 C 0.3283(8) 0.4612(4) 0.4273(5) 0.159(3) Uani 1 1 d . . .
H9A H 0.2324 0.5011 0.4238 0.239 Uiso 1 1 calc R . .
H9B H 0.3790 0.4513 0.4831 0.239 Uiso 1 1 calc R . .
H9C H 0.3248 0.4000 0.4277 0.239 Uiso 1 1 calc R . .
C10 C 0.6399(7) 0.3899(4) 0.4218(5) 0.166(3) Uani 1 1 d . . .
H10A H 0.6318 0.3317 0.4171 0.249 Uiso 1 1 calc R . .
H10B H 0.6047 0.3925 0.4794 0.249 Uiso 1 1 calc R . .
H10C H 0.7388 0.3908 0.4194 0.249 Uiso 1 1 calc R . .
C11 C 0.0739(5) 0.1919(3) 0.4171(3) 0.0825(11) Uani 1 1 d . . .
C12 C 0.2041(5) 0.1281(3) 0.4506(2) 0.0749(10) Uani 1 1 d . . .
C13 C 0.2102(6) 0.3229(3) 0.3076(3) 0.0981(14) Uani 1 1 d . . .
C14 C 0.3408(6) 0.2601(4) 0.3448(3) 0.0967(13) Uani 1 1 d . . .
C15 C 0.4625(6) 0.2719(4) 0.2957(4) 0.1162(17) Uani 1 1 d . . .
H15 H 0.5516 0.2297 0.3217 0.139 Uiso 1 1 calc R . .
C16 C 0.4542(9) 0.3434(5) 0.2107(5) 0.130(2) Uani 1 1 d . . .
C17 C 0.3235(10) 0.4060(4) 0.1713(4) 0.124(2) Uani 1 1 d . . .
C18 C 0.1970(7) 0.3974(4) 0.2186(4) 0.1227(19) Uani 1 1 d . . .
H18 H 0.1080 0.4392 0.1921 0.147 Uiso 1 1 calc R . .
C19 C 0.3071(9) 0.4857(4) 0.0755(4) 0.184(3) Uani 1 1 d . . .
H19A H 0.3277 0.4576 0.0297 0.276 Uiso 1 1 calc R . .
H19B H 0.3727 0.5233 0.0722 0.276 Uiso 1 1 calc R . .
H19C H 0.2104 0.5266 0.0639 0.276 Uiso 1 1 calc R . .
C20 C 0.5879(9) 0.3525(5) 0.1579(5) 0.204(4) Uani 1 1 d . . .
H20A H 0.6703 0.3056 0.1958 0.307 Uiso 1 1 calc R . .
H20B H 0.5988 0.4161 0.1423 0.307 Uiso 1 1 calc R . .
H20C H 0.5793 0.3416 0.1022 0.307 Uiso 1 1 calc R . .
C21 C 0.0324(5) -0.0163(3) 0.8428(2) 0.0883(12) Uani 1 1 d . . .
H21A H 0.1137 -0.0363 0.8866 0.106 Uiso 1 1 calc R . .
H21B H -0.0527 0.0089 0.8703 0.106 Uiso 1 1 calc R . .
C22 C 0.0161(6) -0.1043(4) 0.8290(3) 0.1176(17) Uani 1 1 d . . .
H22A H -0.0667 -0.0847 0.7864 0.141 Uiso 1 1 calc R . .
H22B H 0.1001 -0.1288 0.8002 0.141 Uiso 1 1 calc R . .
C23 C -0.0013(7) -0.1825(5) 0.9140(4) 0.159(3) Uani 1 1 d . . .
H23A H -0.0829 -0.1568 0.9438 0.191 Uiso 1 1 calc R . .
H23B H 0.0831 -0.2030 0.9554 0.191 Uiso 1 1 calc R . .
C24 C -0.0230(8) -0.2690(5) 0.9034(6) 0.198(4) Uani 1 1 d . . .
H24A H -0.0959 -0.2491 0.8549 0.298 Uiso 1 1 calc R . .
H24B H -0.0523 -0.3096 0.9605 0.298 Uiso 1 1 calc R . .
H24C H 0.0653 -0.3042 0.8879 0.298 Uiso 1 1 calc R . .
C25 C -0.0714(4) 0.0992(3) 0.6841(2) 0.0767(10) Uani 1 1 d . . .
H25A H -0.0496 0.1461 0.6272 0.092 Uiso 1 1 calc R . .
H25B H -0.0792 0.0446 0.6706 0.092 Uiso 1 1 calc R . .
C26 C -0.2159(4) 0.1442(3) 0.7119(3) 0.0840(11) Uani 1 1 d . . .
H26A H -0.2371 0.0990 0.7702 0.101 Uiso 1 1 calc R . .
H26B H -0.2114 0.2016 0.7213 0.101 Uiso 1 1 calc R . .
C27 C -0.3338(5) 0.1709(3) 0.6407(3) 0.0920(13) Uani 1 1 d . . .
H27A H -0.3397 0.1132 0.6327 0.110 Uiso 1 1 calc R . .
H27B H -0.3107 0.2144 0.5819 0.110 Uiso 1 1 calc R . .
C28 C -0.4786(5) 0.2190(3) 0.6659(3) 0.1040(15) Uani 1 1 d . . .
H28A H -0.5018 0.1766 0.7242 0.156 Uiso 1 1 calc R . .
H28B H -0.5507 0.2326 0.6188 0.156 Uiso 1 1 calc R . .
H28C H -0.4751 0.2781 0.6706 0.156 Uiso 1 1 calc R . .
C29 C 0.0676(5) 0.1465(3) 0.7812(3) 0.0937(13) Uani 1 1 d . . .
H29A H -0.0173 0.1658 0.8120 0.112 Uiso 1 1 calc R . .
H29B H 0.1496 0.1228 0.8253 0.112 Uiso 1 1 calc R . .
C30 C 0.0854(6) 0.2349(4) 0.7000(4) 0.1275(19) Uani 1 1 d . . .
H30A H 0.0024 0.2598 0.6565 0.153 Uiso 1 1 calc R . .
H30B H 0.1693 0.2156 0.6684 0.153 Uiso 1 1 calc R . .
C31 C 0.1017(7) 0.3141(5) 0.7276(6) 0.173(3) Uani 1 1 d . . .
H31A H 0.0213 0.3309 0.7629 0.208 Uiso 1 1 calc R . .
H31B H 0.1890 0.2915 0.7671 0.208 Uiso 1 1 calc R . .
C32 C 0.1078(9) 0.4014(5) 0.6447(7) 0.234(5) Uani 1 1 d . . .
H32A H 0.2028 0.3924 0.6228 0.352 Uiso 1 1 calc R . .
H32B H 0.0846 0.4569 0.6612 0.352 Uiso 1 1 calc R . .
H32C H 0.0400 0.4112 0.5967 0.352 Uiso 1 1 calc R . .
C33 C 0.1881(4) 0.0291(3) 0.7109(2) 0.0755(10) Uani 1 1 d . . .
H33A H 0.1728 -0.0194 0.6903 0.091 Uiso 1 1 calc R . .
H33B H 0.1998 0.0828 0.6561 0.091 Uiso 1 1 calc R . .
C34 C 0.3274(4) -0.0138(3) 0.7711(3) 0.0857(12) Uani 1 1 d . . .
H34A H 0.3396 0.0310 0.7977 0.103 Uiso 1 1 calc R . .
H34B H 0.3231 -0.0732 0.8216 0.103 Uiso 1 1 calc R . .
C35 C 0.4540(4) -0.0344(3) 0.7153(3) 0.0842(11) Uani 1 1 d . . .
H35A H 0.4365 -0.0741 0.6841 0.101 Uiso 1 1 calc R . .
H35B H 0.4618 0.0260 0.6680 0.101 Uiso 1 1 calc R . .
C36 C 0.5934(5) -0.0845(4) 0.7721(3) 0.1046(15) Uani 1 1 d . . .
H36A H 0.6105 -0.0466 0.8046 0.157 Uiso 1 1 calc R . .
H36B H 0.6700 -0.0925 0.7323 0.157 Uiso 1 1 calc R . .
H36C H 0.5893 -0.1467 0.8160 0.157 Uiso 1 1 calc R . .
N1 N 0.0541(3) 0.0645(2) 0.75510(19) 0.0732(8) Uani 1 1 d . . .
S1 S 0.32488(13) 0.93483(9) 0.03867(7) 0.0950(4) Uani 1 1 d . . .
S2 S 0.65493(14) 0.86237(10) 0.03989(8) 0.1030(4) Uani 1 1 d . . .
S3 S 0.63931(18) 0.65938(12) 0.09495(12) 0.1361(6) Uani 1 1 d . . .
S4 S 0.29608(17) 0.73488(11) 0.09907(11) 0.1228(5) Uani 1 1 d . . .
S5 S -0.07811(12) 0.15249(7) 0.42168(7) 0.0809(3) Uani 1 1 d . . .
S6 S 0.21959(11) 0.00679(7) 0.49369(6) 0.0743(3) Uani 1 1 d . . .
S7 S 0.05183(16) 0.31751(9) 0.36925(10) 0.1124(4) Uani 1 1 d . . .
S8 S 0.35911(14) 0.16548(10) 0.45335(9) 0.0998(4) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 S2 2.1385(13) 2_675 ?
Ni1 S2 2.1385(13) . ?
Ni1 S1 2.1526(14) . ?
Ni1 S1 2.1526(14) 2_675 ?
Ni2 S5 2.1477(11) . ?
Ni2 S5 2.1477(11) 2_556 ?
Ni2 S6 2.1535(11) . ?
Ni2 S6 2.1535(11) 2_556 ?
C1 C2 1.345(6) . ?
C1 S1 1.718(5) . ?
C1 S4 1.770(5) . ?
C2 S2 1.734(6) . ?
C2 S3 1.754(5) . ?
C3 C4 1.377(7) . ?
C3 C8 1.410(7) . ?
C3 S3 1.780(6) . ?
C4 C5 1.394(7) . ?
C4 S4 1.755(6) . ?
C5 C6 1.379(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.375(8) . ?
C6 C9 1.526(8) . ?
C7 C8 1.392(8) . ?
C7 C10 1.515(7) . ?
C8 H8 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.358(5) . ?
C11 S5 1.729(4) . ?
C11 S7 1.762(4) . ?
C12 S6 1.711(4) . ?
C12 S8 1.757(4) . ?
C13 C14 1.366(6) . ?
C13 C18 1.416(6) . ?
C13 S7 1.779(5) . ?
C14 C15 1.393(6) . ?
C14 S8 1.750(5) . ?
C15 C16 1.359(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.373(8) . ?
C16 C20 1.513(8) . ?
C17 C18 1.413(8) . ?
C17 C19 1.521(7) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.513(6) . ?
C21 N1 1.520(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.461(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.486(9) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.514(5) . ?
C25 N1 1.522(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.492(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.514(5) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.521(6) . ?
C29 N1 1.517(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.498(7) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.493(9) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.519(5) . ?
C33 N1 1.514(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.508(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.496(5) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?

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
S2 Ni1 S2 180.000(1) 2_675 . ?
S2 Ni1 S1 87.88(5) 2_675 . ?
S2 Ni1 S1 92.12(5) . . ?
S2 Ni1 S1 92.12(5) 2_675 2_675 ?
S2 Ni1 S1 87.88(5) . 2_675 ?
S1 Ni1 S1 180.0 . 2_675 ?
S5 Ni2 S5 180.0 . 2_556 ?
S5 Ni2 S6 91.97(4) . . ?
S5 Ni2 S6 88.03(4) 2_556 . ?
S5 Ni2 S6 88.03(4) . 2_556 ?
S5 Ni2 S6 91.97(4) 2_556 2_556 ?
S6 Ni2 S6 180.0 . 2_556 ?
C2 C1 S1 121.2(4) . . ?
C2 C1 S4 121.7(4) . . ?
S1 C1 S4 117.1(3) . . ?
C1 C2 S2 119.6(4) . . ?
C1 C2 S3 122.7(4) . . ?
S2 C2 S3 117.8(3) . . ?
C4 C3 C8 119.6(6) . . ?
C4 C3 S3 122.4(5) . . ?
C8 C3 S3 117.9(5) . . ?
C3 C4 C5 119.6(5) . . ?
C3 C4 S4 120.5(5) . . ?
C5 C4 S4 119.8(5) . . ?
C6 C5 C4 120.6(6) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C7 C6 C5 120.6(6) . . ?
C7 C6 C9 119.9(7) . . ?
C5 C6 C9 119.5(6) . . ?
C6 C7 C8 119.5(6) . . ?
C6 C7 C10 121.8(7) . . ?
C8 C7 C10 118.7(6) . . ?
C3 C8 C7 120.0(6) . . ?
C3 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 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 . . ?
C12 C11 S5 120.9(3) . . ?
C12 C11 S7 121.8(3) . . ?
S5 C11 S7 117.3(3) . . ?
C11 C12 S6 119.7(3) . . ?
C11 C12 S8 122.2(3) . . ?
S6 C12 S8 118.1(2) . . ?
C14 C13 C18 120.7(5) . . ?
C14 C13 S7 121.9(4) . . ?
C18 C13 S7 117.3(5) . . ?
C13 C14 C15 119.3(5) . . ?
C13 C14 S8 121.5(4) . . ?
C15 C14 S8 119.2(5) . . ?
C16 C15 C14 121.6(6) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 119.9(6) . . ?
C15 C16 C20 120.3(8) . . ?
C17 C16 C20 119.7(7) . . ?
C16 C17 C18 120.6(6) . . ?
C16 C17 C19 122.3(7) . . ?
C18 C17 C19 117.1(7) . . ?
C13 C18 C17 117.8(6) . . ?
C13 C18 H18 121.1 . . ?
C17 C18 H18 121.1 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N1 115.0(3) . . ?
C22 C21 H21A 108.5 . . ?
N1 C21 H21A 108.5 . . ?
C22 C21 H21B 108.5 . . ?
N1 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
C23 C22 C21 114.5(5) . . ?
C23 C22 H22A 108.6 . . ?
C21 C22 H22A 108.6 . . ?
C23 C22 H22B 108.6 . . ?
C21 C22 H22B 108.6 . . ?
H22A C22 H22B 107.6 . . ?
C22 C23 C24 116.4(7) . . ?
C22 C23 H23A 108.2 . . ?
C24 C23 H23A 108.2 . . ?
C22 C23 H23B 108.2 . . ?
C24 C23 H23B 108.2 . . ?
H23A C23 H23B 107.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N1 115.8(3) . . ?
C26 C25 H25A 108.3 . . ?
N1 C25 H25A 108.3 . . ?
C26 C25 H25B 108.3 . . ?
N1 C25 H25B 108.3 . . ?
H25A C25 H25B 107.4 . . ?
C27 C26 C25 112.2(3) . . ?
C27 C26 H26A 109.2 . . ?
C25 C26 H26A 109.2 . . ?
C27 C26 H26B 109.2 . . ?
C25 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C26 C27 C28 113.0(4) . . ?
C26 C27 H27A 109.0 . . ?
C28 C27 H27A 109.0 . . ?
C26 C27 H27B 109.0 . . ?
C28 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N1 114.6(4) . . ?
C30 C29 H29A 108.6 . . ?
N1 C29 H29A 108.6 . . ?
C30 C29 H29B 108.6 . . ?
N1 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
C29 C30 C31 113.6(5) . . ?
C29 C30 H30A 108.8 . . ?
C31 C30 H30A 108.8 . . ?
C29 C30 H30B 108.8 . . ?
C31 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
C32 C31 C30 111.2(7) . . ?
C32 C31 H31A 109.4 . . ?
C30 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
C30 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 N1 116.5(3) . . ?
C34 C33 H33A 108.2 . . ?
N1 C33 H33A 108.2 . . ?
C34 C33 H33B 108.2 . . ?
N1 C33 H33B 108.2 . . ?
H33A C33 H33B 107.3 . . ?
C35 C34 C33 110.9(3) . . ?
C35 C34 H34A 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C36 C35 C34 113.6(3) . . ?
C36 C35 H35A 108.8 . . ?
C34 C35 H35A 108.8 . . ?
C36 C35 H35B 108.8 . . ?
C34 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C29 N1 C21 108.0(3) . . ?
C29 N1 C25 110.4(3) . . ?
C21 N1 C25 110.7(3) . . ?
C29 N1 C33 110.2(3) . . ?
C21 N1 C33 110.4(3) . . ?
C25 N1 C33 107.0(3) . . ?
C1 S1 Ni1 103.10(19) . . ?
C2 S2 Ni1 103.61(18) . . ?
C2 S3 C3 100.5(2) . . ?
C4 S4 C1 101.6(3) . . ?
C11 S5 Ni2 102.62(15) . . ?
C12 S6 Ni2 103.45(15) . . ?
C11 S7 C13 100.5(2) . . ?
C14 S8 C12 101.6(2) . . ?

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
S1 C1 C2 S2 1.0(5) . . . . ?
S4 C1 C2 S2 -177.8(2) . . . . ?
S1 C1 C2 S3 -179.0(2) . . . . ?
S4 C1 C2 S3 2.1(5) . . . . ?
C8 C3 C4 C5 0.9(7) . . . . ?
S3 C3 C4 C5 179.7(4) . . . . ?
C8 C3 C4 S4 -176.9(4) . . . . ?
S3 C3 C4 S4 1.9(6) . . . . ?
C3 C4 C5 C6 -1.4(8) . . . . ?
S4 C4 C5 C6 176.4(4) . . . . ?
C4 C5 C6 C7 1.1(8) . . . . ?
C4 C5 C6 C9 179.9(5) . . . . ?
C5 C6 C7 C8 -0.3(8) . . . . ?
C9 C6 C7 C8 -179.1(5) . . . . ?
C5 C6 C7 C10 178.8(5) . . . . ?
C9 C6 C7 C10 0.0(8) . . . . ?
C4 C3 C8 C7 -0.1(8) . . . . ?
S3 C3 C8 C7 -179.0(4) . . . . ?
C6 C7 C8 C3 -0.2(9) . . . . ?
C10 C7 C8 C3 -179.3(5) . . . . ?
S5 C11 C12 S6 2.6(5) . . . . ?
S7 C11 C12 S6 -178.4(2) . . . . ?
S5 C11 C12 S8 -176.2(2) . . . . ?
S7 C11 C12 S8 2.8(5) . . . . ?
C18 C13 C14 C15 2.2(7) . . . . ?
S7 C13 C14 C15 -175.8(3) . . . . ?
C18 C13 C14 S8 -178.2(3) . . . . ?
S7 C13 C14 S8 3.8(6) . . . . ?
C13 C14 C15 C16 -1.2(7) . . . . ?
S8 C14 C15 C16 179.2(4) . . . . ?
C14 C15 C16 C17 -0.2(8) . . . . ?
C14 C15 C16 C20 -178.2(5) . . . . ?
C15 C16 C17 C18 0.5(9) . . . . ?
C20 C16 C17 C18 178.6(5) . . . . ?
C15 C16 C17 C19 -178.4(5) . . . . ?
C20 C16 C17 C19 -0.3(9) . . . . ?
C14 C13 C18 C17 -1.8(7) . . . . ?
S7 C13 C18 C17 176.2(4) . . . . ?
C16 C17 C18 C13 0.5(8) . . . . ?
C19 C17 C18 C13 179.4(5) . . . . ?
N1 C21 C22 C23 178.6(4) . . . . ?
C21 C22 C23 C24 177.9(6) . . . . ?
N1 C25 C26 C27 -176.8(3) . . . . ?
C25 C26 C27 C28 -178.2(4) . . . . ?
N1 C29 C30 C31 -178.8(4) . . . . ?
C29 C30 C31 C32 -175.8(5) . . . . ?
N1 C33 C34 C35 -172.9(3) . . . . ?
C33 C34 C35 C36 -175.1(4) . . . . ?
C30 C29 N1 C21 -178.2(4) . . . . ?
C30 C29 N1 C25 -57.0(5) . . . . ?
C30 C29 N1 C33 61.0(5) . . . . ?
C22 C21 N1 C29 179.7(4) . . . . ?
C22 C21 N1 C25 58.7(5) . . . . ?
C22 C21 N1 C33 -59.6(5) . . . . ?
C26 C25 N1 C29 -56.0(4) . . . . ?
C26 C25 N1 C21 63.6(4) . . . . ?
C26 C25 N1 C33 -176.0(3) . . . . ?
C34 C33 N1 C29 62.7(4) . . . . ?
C34 C33 N1 C21 -56.6(5) . . . . ?
C34 C33 N1 C25 -177.2(3) . . . . ?
C2 C1 S1 Ni1 3.8(4) . . . . ?
S4 C1 S1 Ni1 -177.26(18) . . . . ?
S2 Ni1 S1 C1 174.50(14) 2_675 . . . ?
S2 Ni1 S1 C1 -5.50(14) . . . . ?
S1 Ni1 S1 C1 -153(13) 2_675 . . . ?
C1 C2 S2 Ni1 -5.3(4) . . . . ?
S3 C2 S2 Ni1 174.7(2) . . . . ?
S2 Ni1 S2 C2 117(100) 2_675 . . . ?
S1 Ni1 S2 C2 5.92(15) . . . . ?
S1 Ni1 S2 C2 -174.08(15) 2_675 . . . ?
C1 C2 S3 C3 -42.0(4) . . . . ?
S2 C2 S3 C3 138.0(3) . . . . ?
C4 C3 S3 C2 39.8(5) . . . . ?
C8 C3 S3 C2 -141.4(4) . . . . ?
C3 C4 S4 C1 -42.0(4) . . . . ?
C5 C4 S4 C1 140.3(4) . . . . ?
C2 C1 S4 C4 40.6(4) . . . . ?
S1 C1 S4 C4 -138.3(3) . . . . ?
C12 C11 S5 Ni2 6.2(3) . . . . ?
S7 C11 S5 Ni2 -172.89(18) . . . . ?
S5 Ni2 S5 C11 34(31) 2_556 . . . ?
S6 Ni2 S5 C11 -9.40(13) . . . . ?
S6 Ni2 S5 C11 170.60(13) 2_556 . . . ?
C11 C12 S6 Ni2 -9.9(3) . . . . ?
S8 C12 S6 Ni2 169.02(17) . . . . ?
S5 Ni2 S6 C12 10.56(13) . . . . ?
S5 Ni2 S6 C12 -169.44(13) 2_556 . . . ?
S6 Ni2 S6 C12 14(10) 2_556 . . . ?
C12 C11 S7 C13 39.2(4) . . . . ?
S5 C11 S7 C13 -141.7(3) . . . . ?
C14 C13 S7 C11 -43.0(4) . . . . ?
C18 C13 S7 C11 139.0(4) . . . . ?
C13 C14 S8 C12 38.7(4) . . . . ?
C15 C14 S8 C12 -141.8(4) . . . . ?
C11 C12 S8 C14 -42.7(4) . . . . ?
S6 C12 S8 C14 138.5(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.053



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1498185'
_audit_update_record             
;
2016-08-08 deposited with the CCDC.
2016-10-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H53 Cl3 N Ni O4 S8'
_chemical_formula_weight         997.34

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3127(11)
_cell_length_b                   11.4047(13)
_cell_length_c                   23.822(3)
_cell_angle_alpha                78.383(2)
_cell_angle_beta                 89.598(2)
_cell_angle_gamma                69.845(2)
_cell_volume                     2321.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7055
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      27.52

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1042
_exptl_absorpt_coefficient_mu    0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7694
_exptl_absorpt_correction_T_max  0.8119
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13565
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         0.87
_diffrn_reflns_theta_max         25.50
_reflns_number_total             8563
_reflns_number_gt                7269
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0873P)²+2.6452P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8563
_refine_ls_number_parameters     495
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0512
_refine_ls_wR_factor_ref         0.1531
_refine_ls_wR_factor_gt          0.1447
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001

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
C1 C 0.1199(4) 0.4758(3) 0.60061(15) 0.0245(7) Uani 1 1 d . . .
C2 C -0.0009(4) 0.5577(3) 0.62035(15) 0.0241(7) Uani 1 1 d . . .
C3 C 0.0668(3) 0.7571(3) 0.56137(13) 0.0204(7) Uani 1 1 d . . .
C4 C 0.1915(4) 0.6744(3) 0.54095(14) 0.0200(6) Uani 1 1 d . . .
C5 C 0.3170(4) 0.7118(3) 0.52376(14) 0.0212(7) Uani 1 1 d . . .
H5 H 0.4022 0.6554 0.5108 0.025 Uiso 1 1 calc R . .
C6 C 0.3127(3) 0.8338(3) 0.52630(14) 0.0211(7) Uani 1 1 d . . .
C7 C 0.1860(4) 0.9173(3) 0.54766(14) 0.0205(7) Uani 1 1 d . . .
C8 C 0.0647(4) 0.8785(3) 0.56600(14) 0.0202(6) Uani 1 1 d . . .
H8 H -0.0177 0.9326 0.5813 0.024 Uiso 1 1 calc R . .
C9 C 0.5583(4) 0.7987(4) 0.48931(18) 0.0331(8) Uani 1 1 d . . .
H9A H 0.6048 0.7226 0.5183 0.050 Uiso 1 1 calc R . .
H9B H 0.6301 0.8420 0.4801 0.050 Uiso 1 1 calc R . .
H9C H 0.5294 0.7762 0.4555 0.050 Uiso 1 1 calc R . .
C10 C 0.0751(4) 1.1161(3) 0.57591(16) 0.0295(8) Uani 1 1 d . . .
H10A H -0.0218 1.1314 0.5565 0.044 Uiso 1 1 calc R . .
H10B H 0.0913 1.1957 0.5732 0.044 Uiso 1 1 calc R . .
H10C H 0.0750 1.0773 0.6156 0.044 Uiso 1 1 calc R . .
C11 C 0.1664(4) 0.0893(3) 0.81777(15) 0.0245(7) Uani 1 1 d . . .
C12 C 0.0466(4) 0.1764(3) 0.83571(15) 0.0243(7) Uani 1 1 d . . .
C13 C 0.0045(4) -0.0102(3) 0.91786(14) 0.0224(7) Uani 1 1 d . . .
C14 C 0.1268(4) -0.0997(3) 0.90002(14) 0.0223(7) Uani 1 1 d . . .
C15 C 0.1364(4) -0.2286(3) 0.91116(14) 0.0218(7) Uani 1 1 d . . .
H15 H 0.2170 -0.2895 0.8982 0.026 Uiso 1 1 calc R . .
C16 C 0.0251(4) -0.2639(3) 0.94139(14) 0.0207(7) Uani 1 1 d . . .
C17 C -0.0997(4) -0.1719(3) 0.95964(14) 0.0237(7) Uani 1 1 d . . .
C18 C -0.1109(4) -0.0451(3) 0.94710(14) 0.0236(7) Uani 1 1 d . . .
H18 H -0.1946 0.0167 0.9580 0.028 Uiso 1 1 calc R . .
C19 C 0.1317(4) -0.4792(3) 0.92839(18) 0.0348(9) Uani 1 1 d . . .
H19A H 0.1141 -0.4518 0.8874 0.052 Uiso 1 1 calc R . .
H19B H 0.1183 -0.5601 0.9403 0.052 Uiso 1 1 calc R . .
H19C H 0.2343 -0.4877 0.9395 0.052 Uiso 1 1 calc R . .
C20 C -0.3364(4) -0.1248(3) 1.00344(18) 0.0333(8) Uani 1 1 d . . .
H20A H -0.3071 -0.0809 1.0291 0.050 Uiso 1 1 calc R . .
H20B H -0.4030 -0.1667 1.0219 0.050 Uiso 1 1 calc R . .
H20C H -0.3890 -0.0645 0.9693 0.050 Uiso 1 1 calc R . .
C21 C 0.4723(4) 0.6941(3) 0.73071(15) 0.0249(7) Uani 1 1 d . . .
H21A H 0.4461 0.7319 0.7641 0.030 Uiso 1 1 calc R . .
H21B H 0.5789 0.6383 0.7370 0.030 Uiso 1 1 calc R . .
C22 C 0.4589(4) 0.8003(4) 0.67930(17) 0.0319(8) Uani 1 1 d . . .
H22A H 0.3550 0.8616 0.6738 0.038 Uiso 1 1 calc R . .
H22B H 0.4823 0.7655 0.6450 0.038 Uiso 1 1 calc R . .
C23 C 0.5709(4) 0.8659(4) 0.68953(18) 0.0364(9) Uani 1 1 d . . .
H23A H 0.6745 0.8044 0.6938 0.044 Uiso 1 1 calc R . .
H23B H 0.5500 0.8961 0.7250 0.044 Uiso 1 1 calc R . .
C24 C 0.5594(5) 0.9787(4) 0.6404(2) 0.0435(10) Uani 1 1 d . . .
H24A H 0.5761 0.9498 0.6049 0.065 Uiso 1 1 calc R . .
H24B H 0.6355 1.0141 0.6474 0.065 Uiso 1 1 calc R . .
H24C H 0.4593 1.0428 0.6379 0.065 Uiso 1 1 calc R . .
C25 C 0.4174(4) 0.5424(3) 0.67834(15) 0.0255(7) Uani 1 1 d . . .
H25A H 0.3399 0.5060 0.6728 0.031 Uiso 1 1 calc R . .
H25B H 0.4139 0.6049 0.6436 0.031 Uiso 1 1 calc R . .
C26 C 0.5720(4) 0.4374(4) 0.68533(16) 0.0320(8) Uani 1 1 d . . .
H26A H 0.5725 0.3668 0.7159 0.038 Uiso 1 1 calc R . .
H26B H 0.6504 0.4690 0.6955 0.038 Uiso 1 1 calc R . .
C27 C 0.6057(5) 0.3918(5) 0.62920(19) 0.0440(10) Uani 1 1 d . . .
H27A H 0.5173 0.3762 0.6157 0.053 Uiso 1 1 calc R . .
H27B H 0.6219 0.4588 0.6005 0.053 Uiso 1 1 calc R . .
C28 C 0.7453(5) 0.2709(5) 0.6352(2) 0.0562(13) Uani 1 1 d . . .
H28A H 0.8354 0.2887 0.6437 0.084 Uiso 1 1 calc R . .
H28B H 0.7549 0.2411 0.6000 0.084 Uiso 1 1 calc R . .
H28C H 0.7340 0.2064 0.6659 0.084 Uiso 1 1 calc R . .
C29 C 0.4041(4) 0.5179(3) 0.78548(14) 0.0252(7) Uani 1 1 d . . .
H29A H 0.5129 0.4685 0.7913 0.030 Uiso 1 1 calc R . .
H29B H 0.3775 0.5663 0.8156 0.030 Uiso 1 1 calc R . .
C30 C 0.3169(4) 0.4261(3) 0.79214(16) 0.0307(8) Uani 1 1 d . . .
H30A H 0.3262 0.3892 0.7584 0.037 Uiso 1 1 calc R . .
H30B H 0.2091 0.4723 0.7952 0.037 Uiso 1 1 calc R . .
C31 C 0.3797(5) 0.3188(4) 0.84593(18) 0.0375(9) Uani 1 1 d . . .
H31A H 0.3933 0.3561 0.8778 0.045 Uiso 1 1 calc R . .
H31B H 0.3046 0.2778 0.8558 0.045 Uiso 1 1 calc R . .
C32 C 0.5310(5) 0.2182(4) 0.8381(2) 0.0535(12) Uani 1 1 d . . .
H32A H 0.5193 0.1822 0.8061 0.080 Uiso 1 1 calc R . .
H32B H 0.5616 0.1519 0.8723 0.080 Uiso 1 1 calc R . .
H32C H 0.6080 0.2568 0.8311 0.080 Uiso 1 1 calc R . .
C33 C 0.2056(4) 0.6947(3) 0.71510(15) 0.0245(7) Uani 1 1 d . . .
H33A H 0.1935 0.7472 0.6767 0.029 Uiso 1 1 calc R . .
H33B H 0.1479 0.6385 0.7146 0.029 Uiso 1 1 calc R . .
C34 C 0.1331(4) 0.7819(3) 0.75573(16) 0.0289(8) Uani 1 1 d . . .
H34A H 0.1857 0.8419 0.7559 0.035 Uiso 1 1 calc R . .
H34B H 0.1418 0.7318 0.7945 0.035 Uiso 1 1 calc R . .
C35 C -0.0344(4) 0.8538(4) 0.73617(19) 0.0405(10) Uani 1 1 d . . .
H35A H -0.0410 0.9007 0.6969 0.049 Uiso 1 1 calc R . .
H35B H -0.0850 0.7923 0.7362 0.049 Uiso 1 1 calc R . .
C36 C -0.1199(4) 0.9465(4) 0.77284(19) 0.0420(10) Uani 1 1 d . . .
H36A H -0.1164 0.9008 0.8116 0.063 Uiso 1 1 calc R . .
H36B H -0.2247 0.9880 0.7579 0.063 Uiso 1 1 calc R . .
H36C H -0.0727 1.0094 0.7722 0.063 Uiso 1 1 calc R . .
C37 C 0.7004(5) 0.6007(4) 0.92431(19) 0.0420(10) Uani 1 1 d . . .
H37 H 0.7808 0.6010 0.9506 0.050 Uiso 1 1 calc R . .
Cl1 Cl 0.74036(18) 0.44302(13) 0.91595(8) 0.0769(5) Uani 1 1 d . . .
Cl2 Cl 0.52336(12) 0.65031(11) 0.95625(6) 0.0579(3) Uani 1 1 d . . .
Cl3 Cl 0.69539(17) 0.70674(17) 0.86012(6) 0.0787(5) Uani 1 1 d . . .
N1 N 0.3750(3) 0.6118(3) 0.72777(12) 0.0219(6) Uani 1 1 d . . .
Ni1 Ni 0.07857(5) 0.31733(4) 0.715847(18) 0.02277(14) Uani 1 1 d . . .
O1 O 0.4255(3) 0.8808(2) 0.51013(11) 0.0280(5) Uani 1 1 d . . .
O2 O 0.1948(3) 1.0328(2) 0.54981(11) 0.0263(5) Uani 1 1 d . . .
O3 O 0.0248(3) -0.3867(2) 0.95514(11) 0.0265(5) Uani 1 1 d . . .
O4 O -0.2028(3) -0.2176(2) 0.98844(11) 0.0268(5) Uani 1 1 d . . .
S1 S 0.21462(10) 0.32350(7) 0.64218(4) 0.02412(19) Uani 1 1 d . . .
S2 S -0.06441(9) 0.51491(8) 0.68726(4) 0.0262(2) Uani 1 1 d . . .
S3 S 0.19360(10) 0.52140(8) 0.53437(4) 0.0262(2) Uani 1 1 d . . .
S4 S -0.09536(9) 0.71505(8) 0.58117(4) 0.0277(2) Uani 1 1 d . . .
S5 S 0.22331(10) 0.12035(8) 0.74833(4) 0.0270(2) Uani 1 1 d . . .
S6 S -0.05351(10) 0.32030(8) 0.79031(4) 0.0277(2) Uani 1 1 d . . .
S7 S 0.27488(9) -0.05799(8) 0.86330(4) 0.0259(2) Uani 1 1 d . . .
S8 S -0.01084(11) 0.15229(8) 0.90650(4) 0.0278(2) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 1.344(5) . ?
C1 S1 1.743(3) . ?
C1 S3 1.770(4) . ?
C2 S2 1.732(4) . ?
C2 S4 1.764(3) . ?
C3 C4 1.377(5) . ?
C3 C8 1.404(4) . ?
C3 S4 1.769(3) . ?
C4 C5 1.408(4) . ?
C4 S3 1.777(3) . ?
C5 C6 1.392(4) . ?
C5 H5 0.9300 . ?
C6 O1 1.355(4) . ?
C6 C7 1.403(5) . ?
C7 O2 1.359(4) . ?
C7 C8 1.386(4) . ?
C8 H8 0.9300 . ?
C9 O1 1.426(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 O2 1.425(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.347(5) . ?
C11 S5 1.739(4) . ?
C11 S7 1.769(3) . ?
C12 S6 1.725(3) . ?
C12 S8 1.763(4) . ?
C13 C14 1.374(5) . ?
C13 C18 1.404(5) . ?
C13 S8 1.773(3) . ?
C14 C15 1.412(4) . ?
C14 S7 1.778(3) . ?
C15 C16 1.383(5) . ?
C15 H15 0.9300 . ?
C16 O3 1.374(4) . ?
C16 C17 1.407(5) . ?
C17 O4 1.362(4) . ?
C17 C18 1.383(5) . ?
C18 H18 0.9300 . ?
C19 O3 1.431(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 O4 1.426(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.511(5) . ?
C21 N1 1.523(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.524(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.528(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.506(5) . ?
C25 N1 1.525(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.523(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.516(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.516(5) . ?
C29 N1 1.524(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.539(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.519(6) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.516(5) . ?
C33 N1 1.529(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.516(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.516(6) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 Cl3 1.738(5) . ?
C37 Cl1 1.759(4) . ?
C37 Cl2 1.769(5) . ?
C37 H37 0.9800 . ?
Ni1 S6 2.1508(10) . ?
Ni1 S2 2.1544(9) . ?
Ni1 S1 2.1610(10) . ?
Ni1 S5 2.1657(9) . ?

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 120.1(3) . . ?
C2 C1 S3 121.5(3) . . ?
S1 C1 S3 118.3(2) . . ?
C1 C2 S2 120.9(3) . . ?
C1 C2 S4 121.8(3) . . ?
S2 C2 S4 117.3(2) . . ?
C4 C3 C8 120.3(3) . . ?
C4 C3 S4 121.3(2) . . ?
C8 C3 S4 118.4(2) . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 S3 120.4(2) . . ?
C5 C4 S3 119.4(2) . . ?
C6 C5 C4 119.6(3) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
O1 C6 C5 124.7(3) . . ?
O1 C6 C7 115.2(3) . . ?
C5 C6 C7 120.0(3) . . ?
O2 C7 C8 124.5(3) . . ?
O2 C7 C6 115.4(3) . . ?
C8 C7 C6 120.0(3) . . ?
C7 C8 C3 119.8(3) . . ?
C7 C8 H8 120.1 . . ?
C3 C8 H8 120.1 . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O2 C10 H10A 109.5 . . ?
O2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 S5 120.5(3) . . ?
C12 C11 S7 122.3(3) . . ?
S5 C11 S7 117.2(2) . . ?
C11 C12 S6 120.8(3) . . ?
C11 C12 S8 122.2(3) . . ?
S6 C12 S8 117.0(2) . . ?
C14 C13 C18 120.9(3) . . ?
C14 C13 S8 121.3(3) . . ?
C18 C13 S8 117.7(3) . . ?
C13 C14 C15 119.5(3) . . ?
C13 C14 S7 121.8(2) . . ?
C15 C14 S7 118.7(3) . . ?
C16 C15 C14 119.7(3) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
O3 C16 C15 124.3(3) . . ?
O3 C16 C17 115.1(3) . . ?
C15 C16 C17 120.6(3) . . ?
O4 C17 C18 125.2(3) . . ?
O4 C17 C16 115.3(3) . . ?
C18 C17 C16 119.5(3) . . ?
C17 C18 C13 119.8(3) . . ?
C17 C18 H18 120.1 . . ?
C13 C18 H18 120.1 . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N1 117.2(3) . . ?
C22 C21 H21A 108.0 . . ?
N1 C21 H21A 108.0 . . ?
C22 C21 H21B 108.0 . . ?
N1 C21 H21B 108.0 . . ?
H21A C21 H21B 107.2 . . ?
C21 C22 C23 108.9(3) . . ?
C21 C22 H22A 109.9 . . ?
C23 C22 H22A 109.9 . . ?
C21 C22 H22B 109.9 . . ?
C23 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
C22 C23 C24 112.1(3) . . ?
C22 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N1 116.1(3) . . ?
C26 C25 H25A 108.3 . . ?
N1 C25 H25A 108.3 . . ?
C26 C25 H25B 108.2 . . ?
N1 C25 H25B 108.2 . . ?
H25A C25 H25B 107.4 . . ?
C25 C26 C27 109.3(3) . . ?
C25 C26 H26A 109.8 . . ?
C27 C26 H26A 109.8 . . ?
C25 C26 H26B 109.8 . . ?
C27 C26 H26B 109.8 . . ?
H26A C26 H26B 108.3 . . ?
C28 C27 C26 112.8(4) . . ?
C28 C27 H27A 109.0 . . ?
C26 C27 H27A 109.0 . . ?
C28 C27 H27B 109.0 . . ?
C26 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N1 115.3(3) . . ?
C30 C29 H29A 108.4 . . ?
N1 C29 H29A 108.4 . . ?
C30 C29 H29B 108.4 . . ?
N1 C29 H29B 108.4 . . ?
H29A C29 H29B 107.5 . . ?
C29 C30 C31 110.8(3) . . ?
C29 C30 H30A 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C32 C31 C30 113.4(4) . . ?
C32 C31 H31A 108.9 . . ?
C30 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
C30 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 N1 117.4(3) . . ?
C34 C33 H33A 108.0 . . ?
N1 C33 H33A 107.9 . . ?
C34 C33 H33B 108.0 . . ?
N1 C33 H33B 108.0 . . ?
H33A C33 H33B 107.2 . . ?
C33 C34 C35 109.1(3) . . ?
C33 C34 H34A 109.9 . . ?
C35 C34 H34A 109.9 . . ?
C33 C34 H34B 109.9 . . ?
C35 C34 H34B 109.9 . . ?
H34A C34 H34B 108.3 . . ?
C36 C35 C34 114.3(3) . . ?
C36 C35 H35A 108.7 . . ?
C34 C35 H35A 108.7 . . ?
C36 C35 H35B 108.7 . . ?
C34 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Cl3 C37 Cl1 113.2(3) . . ?
Cl3 C37 Cl2 110.4(2) . . ?
Cl1 C37 Cl2 108.4(2) . . ?
Cl3 C37 H37 108.3 . . ?
Cl1 C37 H37 108.3 . . ?
Cl2 C37 H37 108.3 . . ?
C29 N1 C21 106.4(2) . . ?
C29 N1 C25 111.4(3) . . ?
C21 N1 C25 110.9(3) . . ?
C29 N1 C33 112.0(3) . . ?
C21 N1 C33 110.8(2) . . ?
C25 N1 C33 105.5(2) . . ?
S6 Ni1 S2 85.98(4) . . ?
S6 Ni1 S1 176.64(4) . . ?
S2 Ni1 S1 92.19(3) . . ?
S6 Ni1 S5 92.22(4) . . ?
S2 Ni1 S5 177.46(4) . . ?
S1 Ni1 S5 89.53(4) . . ?
C6 O1 C9 117.5(3) . . ?
C7 O2 C10 117.3(3) . . ?
C16 O3 C19 117.2(3) . . ?
C17 O4 C20 116.3(3) . . ?
C1 S1 Ni1 103.09(13) . . ?
C2 S2 Ni1 103.25(12) . . ?
C1 S3 C4 99.50(16) . . ?
C2 S4 C3 99.08(15) . . ?
C11 S5 Ni1 102.52(12) . . ?
C12 S6 Ni1 103.18(13) . . ?
C11 S7 C14 100.69(15) . . ?
C12 S8 C13 100.57(16) . . ?

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
S1 C1 C2 S2 0.4(4) . . . . ?
S3 C1 C2 S2 -176.00(17) . . . . ?
S1 C1 C2 S4 177.29(17) . . . . ?
S3 C1 C2 S4 0.9(4) . . . . ?
C8 C3 C4 C5 -0.9(5) . . . . ?
S4 C3 C4 C5 178.0(2) . . . . ?
C8 C3 C4 S3 -179.4(2) . . . . ?
S4 C3 C4 S3 -0.5(4) . . . . ?
C3 C4 C5 C6 -1.5(5) . . . . ?
S3 C4 C5 C6 177.0(2) . . . . ?
C4 C5 C6 O1 -179.0(3) . . . . ?
C4 C5 C6 C7 2.1(5) . . . . ?
O1 C6 C7 O2 -0.8(4) . . . . ?
C5 C6 C7 O2 178.3(3) . . . . ?
O1 C6 C7 C8 -179.3(3) . . . . ?
C5 C6 C7 C8 -0.3(5) . . . . ?
O2 C7 C8 C3 179.5(3) . . . . ?
C6 C7 C8 C3 -2.1(5) . . . . ?
C4 C3 C8 C7 2.7(5) . . . . ?
S4 C3 C8 C7 -176.2(2) . . . . ?
S5 C11 C12 S6 0.2(4) . . . . ?
S7 C11 C12 S6 178.61(17) . . . . ?
S5 C11 C12 S8 -177.40(17) . . . . ?
S7 C11 C12 S8 1.1(4) . . . . ?
C18 C13 C14 C15 0.1(5) . . . . ?
S8 C13 C14 C15 178.5(2) . . . . ?
C18 C13 C14 S7 -179.6(3) . . . . ?
S8 C13 C14 S7 -1.3(4) . . . . ?
C13 C14 C15 C16 -2.0(5) . . . . ?
S7 C14 C15 C16 177.8(2) . . . . ?
C14 C15 C16 O3 -179.1(3) . . . . ?
C14 C15 C16 C17 1.9(5) . . . . ?
O3 C16 C17 O4 0.1(4) . . . . ?
C15 C16 C17 O4 179.3(3) . . . . ?
O3 C16 C17 C18 -179.0(3) . . . . ?
C15 C16 C17 C18 0.1(5) . . . . ?
O4 C17 C18 C13 179.0(3) . . . . ?
C16 C17 C18 C13 -1.9(5) . . . . ?
C14 C13 C18 C17 1.8(5) . . . . ?
S8 C13 C18 C17 -176.6(3) . . . . ?
N1 C21 C22 C23 -177.1(3) . . . . ?
C21 C22 C23 C24 -177.5(3) . . . . ?
N1 C25 C26 C27 -171.8(3) . . . . ?
C25 C26 C27 C28 -169.8(4) . . . . ?
N1 C29 C30 C31 168.0(3) . . . . ?
C29 C30 C31 C32 -76.0(4) . . . . ?
N1 C33 C34 C35 -179.2(3) . . . . ?
C33 C34 C35 C36 -179.0(4) . . . . ?
C30 C29 N1 C21 179.7(3) . . . . ?
C30 C29 N1 C25 -59.4(4) . . . . ?
C30 C29 N1 C33 58.5(4) . . . . ?
C22 C21 N1 C29 -177.3(3) . . . . ?
C22 C21 N1 C25 61.5(4) . . . . ?
C22 C21 N1 C33 -55.3(4) . . . . ?
C26 C25 N1 C29 -48.4(4) . . . . ?
C26 C25 N1 C21 69.9(4) . . . . ?
C26 C25 N1 C33 -170.1(3) . . . . ?
C34 C33 N1 C29 62.2(4) . . . . ?
C34 C33 N1 C21 -56.4(4) . . . . ?
C34 C33 N1 C25 -176.4(3) . . . . ?
C5 C6 O1 C9 -0.3(5) . . . . ?
C7 C6 O1 C9 178.6(3) . . . . ?
C8 C7 O2 C10 3.9(4) . . . . ?
C6 C7 O2 C10 -174.6(3) . . . . ?
C15 C16 O3 C19 -10.8(5) . . . . ?
C17 C16 O3 C19 168.3(3) . . . . ?
C18 C17 O4 C20 3.9(5) . . . . ?
C16 C17 O4 C20 -175.3(3) . . . . ?
C2 C1 S1 Ni1 4.1(3) . . . . ?
S3 C1 S1 Ni1 -179.39(15) . . . . ?
S6 Ni1 S1 C1 -62.1(6) . . . . ?
S2 Ni1 S1 C1 -5.40(11) . . . . ?
S5 Ni1 S1 C1 176.48(11) . . . . ?
C1 C2 S2 Ni1 -4.7(3) . . . . ?
S4 C2 S2 Ni1 178.27(14) . . . . ?
S6 Ni1 S2 C2 -177.27(11) . . . . ?
S1 Ni1 S2 C2 5.54(11) . . . . ?
S5 Ni1 S2 C2 137.9(8) . . . . ?
C2 C1 S3 C4 44.0(3) . . . . ?
S1 C1 S3 C4 -132.41(19) . . . . ?
C3 C4 S3 C1 -43.8(3) . . . . ?
C5 C4 S3 C1 137.8(3) . . . . ?
C1 C2 S4 C3 -45.3(3) . . . . ?
S2 C2 S4 C3 131.72(19) . . . . ?
C4 C3 S4 C2 44.7(3) . . . . ?
C8 C3 S4 C2 -136.4(3) . . . . ?
C12 C11 S5 Ni1 6.3(3) . . . . ?
S7 C11 S5 Ni1 -172.25(15) . . . . ?
S6 Ni1 S5 C11 -7.93(11) . . . . ?
S2 Ni1 S5 C11 36.8(8) . . . . ?
S1 Ni1 S5 C11 169.21(11) . . . . ?
C11 C12 S6 Ni1 -6.6(3) . . . . ?
S8 C12 S6 Ni1 171.11(15) . . . . ?
S2 Ni1 S6 C12 -170.18(12) . . . . ?
S1 Ni1 S6 C12 -113.3(6) . . . . ?
S5 Ni1 S6 C12 8.03(12) . . . . ?
C12 C11 S7 C14 40.5(3) . . . . ?
S5 C11 S7 C14 -140.98(19) . . . . ?
C13 C14 S7 C11 -40.0(3) . . . . ?
C15 C14 S7 C11 140.2(3) . . . . ?
C11 C12 S8 C13 -42.6(3) . . . . ?
S6 C12 S8 C13 139.78(19) . . . . ?
C14 C13 S8 C12 42.3(3) . . . . ?
C18 C13 S8 C12 -139.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.557
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.098




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1498186'
_audit_update_record             
;
2016-08-08 deposited with the CCDC.
2016-10-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H72 F16 N2 Ni2 S16'
_chemical_formula_weight         1803.58

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'
F F 0.0171 0.0103 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.520(2)
_cell_length_b                   18.0442(18)
_cell_length_c                   19.7173(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.374(2)
_cell_angle_gamma                90.00
_cell_volume                     7794.9(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9977
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      27.41

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3704
_exptl_absorpt_coefficient_mu    0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7759
_exptl_absorpt_correction_T_max  0.8342
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46448
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         0.93
_diffrn_reflns_theta_max         26.00
_reflns_number_total             15320
_reflns_number_gt                11121
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0406P)²+2.9396P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15320
_refine_ls_number_parameters     910
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_ref         0.0979
_refine_ls_wR_factor_gt          0.0828
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Ni1 Ni 0.256633(15) 0.204235(17) 0.230092(17) 0.04303(9) Uani 1 1 d . . .
Ni2 Ni 0.233607(15) 0.701644(18) 0.244121(18) 0.04412(9) Uani 1 1 d . . .
S1 S 0.18817(3) 0.14828(4) 0.27093(4) 0.04915(17) Uani 1 1 d . . .
S2 S 0.32958(3) 0.14121(4) 0.29503(4) 0.04955(17) Uani 1 1 d . . .
S3 S 0.18986(4) 0.04515(4) 0.38765(4) 0.0612(2) Uani 1 1 d . . .
S4 S 0.33753(4) 0.03517(4) 0.41253(4) 0.05803(19) Uani 1 1 d . . .
S5 S 0.18257(3) 0.26525(4) 0.16573(4) 0.05117(17) Uani 1 1 d . . .
S6 S 0.32410(3) 0.26496(4) 0.19088(4) 0.05027(17) Uani 1 1 d . . .
S7 S 0.17213(3) 0.37939(4) 0.05544(4) 0.0594(2) Uani 1 1 d . . .
S8 S 0.31866(3) 0.37849(4) 0.07968(4) 0.05614(19) Uani 1 1 d . . .
S9 S 0.16449(3) 0.78689(4) 0.22282(4) 0.04721(16) Uani 1 1 d . . .
S10 S 0.30509(3) 0.78008(4) 0.24199(4) 0.05479(19) Uani 1 1 d . . .
S11 S 0.16583(3) 0.95147(4) 0.21174(4) 0.04871(17) Uani 1 1 d . . .
S12 S 0.31371(3) 0.94356(4) 0.23450(4) 0.05036(17) Uani 1 1 d . . .
S13 S 0.16302(3) 0.61989(4) 0.24116(4) 0.05168(17) Uani 1 1 d . . .
S14 S 0.30401(3) 0.61907(4) 0.26854(4) 0.05420(18) Uani 1 1 d . . .
S15 S 0.15916(3) 0.45515(4) 0.24135(4) 0.05694(19) Uani 1 1 d . . .
S16 S 0.30778(3) 0.45543(4) 0.26733(4) 0.05265(18) Uani 1 1 d . . .
F1 F 0.13402(9) -0.10213(12) 0.38382(11) 0.0919(6) Uani 1 1 d . . .
F2 F 0.18945(12) -0.23441(11) 0.40655(11) 0.1051(8) Uani 1 1 d . . .
F3 F 0.31294(12) -0.24331(11) 0.42889(12) 0.1094(8) Uani 1 1 d . . .
F4 F 0.37947(10) -0.12016(11) 0.42624(12) 0.0960(7) Uani 1 1 d . . .
F5 F 0.12339(8) 0.53196(11) 0.05334(11) 0.0856(6) Uani 1 1 d . . .
F6 F 0.18557(10) 0.66078(10) 0.06255(10) 0.0885(6) Uani 1 1 d . . .
F7 F 0.30919(9) 0.65985(9) 0.08441(10) 0.0804(6) Uani 1 1 d . . .
F8 F 0.36978(8) 0.53093(10) 0.09492(10) 0.0771(5) Uani 1 1 d . . .
F9 F 0.11091(8) 1.05254(10) 0.09618(10) 0.0778(5) Uani 1 1 d . . .
F10 F 0.16795(10) 1.13760(11) 0.01956(10) 0.0926(6) Uani 1 1 d . . .
F11 F 0.29164(10) 1.13255(12) 0.04043(11) 0.0978(7) Uani 1 1 d . . .
F12 F 0.35666(8) 1.04052(11) 0.13695(10) 0.0787(5) Uani 1 1 d . . .
F13 F 0.36427(8) 0.34976(10) 0.37661(10) 0.0730(5) Uani 1 1 d . . .
F14 F 0.30916(10) 0.25184(10) 0.44442(9) 0.0811(6) Uani 1 1 d . . .
F15 F 0.18517(10) 0.24966(10) 0.42142(10) 0.0817(6) Uani 1 1 d . . .
F16 F 0.11793(8) 0.34529(10) 0.33108(11) 0.0804(6) Uani 1 1 d . . .
N1 N 0.47524(10) 0.78892(14) 0.15313(14) 0.0610(7) Uani 1 1 d . . .
N2 N 0.02513(10) 0.71630(13) 0.52394(12) 0.0562(6) Uani 1 1 d . . .
C1 C 0.23092(13) 0.09443(14) 0.33641(13) 0.0465(6) Uani 1 1 d . . .
C2 C 0.29212(12) 0.09071(14) 0.34719(13) 0.0458(6) Uani 1 1 d . . .
C3 C 0.21895(12) 0.32180(14) 0.11780(13) 0.0454(6) Uani 1 1 d . . .
C4 C 0.28010(12) 0.32153(14) 0.12812(13) 0.0452(6) Uani 1 1 d . . .
C5 C 0.21435(12) 0.46259(15) 0.06835(13) 0.0470(6) Uani 1 1 d . . .
C6 C 0.27812(12) 0.46196(14) 0.07899(13) 0.0442(6) Uani 1 1 d . . .
C7 C 0.18480(14) 0.53005(17) 0.06442(14) 0.0574(7) Uani 1 1 d . . .
C8 C 0.21627(16) 0.59589(16) 0.06975(14) 0.0597(8) Uani 1 1 d . . .
C9 C 0.27841(15) 0.59568(16) 0.08021(14) 0.0574(7) Uani 1 1 d . . .
C10 C 0.30871(13) 0.52901(15) 0.08535(14) 0.0516(7) Uani 1 1 d . . .
C11 C 0.22828(13) -0.04046(15) 0.39572(13) 0.0506(7) Uani 1 1 d . . .
C12 C 0.19506(15) -0.10495(18) 0.39441(15) 0.0631(8) Uani 1 1 d . . .
C13 C 0.2226(2) -0.17244(18) 0.40520(16) 0.0728(10) Uani 1 1 d . . .
C14 C 0.2846(2) -0.17744(17) 0.41636(17) 0.0734(10) Uani 1 1 d . . .
C15 C 0.31862(16) -0.11409(18) 0.41562(16) 0.0647(8) Uani 1 1 d . . .
C16 C 0.29147(14) -0.04490(15) 0.40675(13) 0.0516(7) Uani 1 1 d . . .
C17 C 0.20459(12) 1.00188(13) 0.15881(13) 0.0451(6) Uani 1 1 d . . .
C18 C 0.26804(12) 0.99860(14) 0.16871(13) 0.0448(6) Uani 1 1 d . . .
C19 C 0.17193(13) 1.04890(15) 0.10790(14) 0.0538(7) Uani 1 1 d . . .
C20 C 0.20068(16) 1.09223(17) 0.06860(15) 0.0643(8) Uani 1 1 d . . .
C21 C 0.26265(16) 1.08966(18) 0.07859(16) 0.0655(8) Uani 1 1 d . . .
C22 C 0.29541(14) 1.04255(16) 0.12770(15) 0.0575(7) Uani 1 1 d . . .
C23 C 0.26418(11) 0.53723(13) 0.26198(13) 0.0431(6) Uani 1 1 d . . .
C24 C 0.20266(12) 0.53748(13) 0.25055(13) 0.0441(6) Uani 1 1 d . . .
C25 C 0.20581(12) 0.39779(14) 0.30437(14) 0.0462(6) Uani 1 1 d . . .
C26 C 0.26963(12) 0.39815(13) 0.31589(13) 0.0450(6) Uani 1 1 d . . .
C27 C 0.30281(13) 0.34939(15) 0.36396(15) 0.0518(7) Uani 1 1 d . . .
C28 C 0.27540(16) 0.29936(15) 0.39920(15) 0.0581(8) Uani 1 1 d . . .
C29 C 0.21308(16) 0.29836(15) 0.38771(16) 0.0594(8) Uani 1 1 d . . .
C30 C 0.17915(14) 0.34762(15) 0.34144(16) 0.0544(7) Uani 1 1 d . . .
C31 C 0.18792(18) 0.5643(2) 0.4432(2) 0.0994(13) Uani 1 1 d . . .
H31A H 0.2311 0.5554 0.4550 0.149 Uiso 1 1 calc R . .
H31B H 0.1763 0.5845 0.3969 0.149 Uiso 1 1 calc R . .
H31C H 0.1666 0.5186 0.4450 0.149 Uiso 1 1 calc R . .
C32 C 0.17175(14) 0.61861(18) 0.49437(17) 0.0692(9) Uani 1 1 d . . .
H32A H 0.1944 0.6641 0.4933 0.083 Uiso 1 1 calc R . .
H32B H 0.1842 0.5981 0.5410 0.083 Uiso 1 1 calc R . .
C33 C 0.10412(14) 0.63664(19) 0.47933(17) 0.0716(9) Uani 1 1 d . . .
H33A H 0.0906 0.6536 0.4316 0.086 Uiso 1 1 calc R . .
H33B H 0.0813 0.5922 0.4847 0.086 Uiso 1 1 calc R . .
C34 C 0.09165(12) 0.69585(16) 0.52829(15) 0.0567(7) Uani 1 1 d . . .
H34A H 0.1130 0.7404 0.5201 0.068 Uiso 1 1 calc R . .
H34B H 0.1095 0.6799 0.5756 0.068 Uiso 1 1 calc R . .
C35 C -0.00611(14) 0.7428(2) 0.45068(16) 0.0725(10) Uani 1 1 d . . .
H35A H -0.0056 0.7025 0.4183 0.087 Uiso 1 1 calc R . .
H35B H -0.0485 0.7536 0.4498 0.087 Uiso 1 1 calc R . .
C36 C 0.02624(12) 0.77690(17) 0.57785(16) 0.0607(8) Uani 1 1 d . . .
H36A H 0.0482 0.8191 0.5652 0.073 Uiso 1 1 calc R . .
H36B H 0.0494 0.7589 0.6225 0.073 Uiso 1 1 calc R . .
C37 C -0.03550(15) 0.8040(2) 0.5872(2) 0.0850(11) Uani 1 1 d . . .
H37A H -0.0567 0.7636 0.6040 0.102 Uiso 1 1 calc R . .
H37B H -0.0602 0.8201 0.5426 0.102 Uiso 1 1 calc R . .
C38 C -0.02723(19) 0.8684(3) 0.6391(3) 0.1043(14) Uani 1 1 d . . .
H38A H -0.0644 0.8740 0.6556 0.125 Uiso 1 1 calc R . .
H38B H 0.0055 0.8562 0.6790 0.125 Uiso 1 1 calc R . .
C39 C -0.0130(2) 0.9401(3) 0.6101(3) 0.1309(18) Uani 1 1 d . . .
H39A H -0.0075 0.9774 0.6457 0.196 Uiso 1 1 calc R . .
H39B H -0.0460 0.9540 0.5720 0.196 Uiso 1 1 calc R . .
H39C H 0.0238 0.9353 0.5937 0.196 Uiso 1 1 calc R . .
C40 C -0.01089(13) 0.64964(17) 0.53804(16) 0.0623(8) Uani 1 1 d . . .
H40A H -0.0104 0.6130 0.5021 0.075 Uiso 1 1 calc R . .
H40B H -0.0530 0.6648 0.5333 0.075 Uiso 1 1 calc R . .
C41 C 0.01049(14) 0.61246(17) 0.60827(17) 0.0644(8) Uani 1 1 d . . .
H41A H 0.0537 0.6015 0.6164 0.077 Uiso 1 1 calc R . .
H41B H 0.0044 0.6456 0.6448 0.077 Uiso 1 1 calc R . .
C42 C -0.02462(16) 0.54160(18) 0.6106(2) 0.0776(10) Uani 1 1 d . . .
H42A H -0.0679 0.5527 0.5986 0.093 Uiso 1 1 calc R . .
H42B H -0.0164 0.5079 0.5755 0.093 Uiso 1 1 calc R . .
C43 C -0.00945(18) 0.5030(2) 0.6804(2) 0.0977(13) Uani 1 1 d . . .
H43A H -0.0331 0.4584 0.6778 0.147 Uiso 1 1 calc R . .
H43B H -0.0188 0.5352 0.7153 0.147 Uiso 1 1 calc R . .
H43C H 0.0332 0.4908 0.6924 0.147 Uiso 1 1 calc R . .
C44 C 0.3771(2) 0.9745(3) -0.0338(3) 0.1326(19) Uani 1 1 d . . .
H44A H 0.3381 0.9895 -0.0614 0.199 Uiso 1 1 calc R . .
H44B H 0.4032 0.9604 -0.0639 0.199 Uiso 1 1 calc R . .
H44C H 0.3954 1.0149 -0.0047 0.199 Uiso 1 1 calc R . .
C45 C 0.36888(19) 0.9088(2) 0.0117(2) 0.0984(13) Uani 1 1 d . . .
H45A H 0.3417 0.9230 0.0411 0.118 Uiso 1 1 calc R . .
H45B H 0.3498 0.8684 -0.0180 0.118 Uiso 1 1 calc R . .
C46 C 0.42838(16) 0.8821(2) 0.0572(2) 0.0856(11) Uani 1 1 d . . .
H46A H 0.4544 0.8637 0.0279 0.103 Uiso 1 1 calc R . .
H46B H 0.4491 0.9233 0.0843 0.103 Uiso 1 1 calc R . .
C47 C 0.41820(13) 0.82166(18) 0.10552(18) 0.0700(9) Uani 1 1 d . . .
H47A H 0.3960 0.7819 0.0777 0.084 Uiso 1 1 calc R . .
H47B H 0.3923 0.8410 0.1345 0.084 Uiso 1 1 calc R . .
C48 C 0.51262(13) 0.84921(18) 0.19717(17) 0.0656(8) Uani 1 1 d . . .
H48A H 0.5490 0.8269 0.2260 0.079 Uiso 1 1 calc R . .
H48B H 0.5257 0.8843 0.1663 0.079 Uiso 1 1 calc R . .
C49 C 0.47957(15) 0.8912(2) 0.24396(19) 0.0808(10) Uani 1 1 d . . .
H49A H 0.4450 0.9172 0.2154 0.097 Uiso 1 1 calc R . .
H49B H 0.4641 0.8563 0.2732 0.097 Uiso 1 1 calc R . .
C50 C 0.52055(17) 0.9454(2) 0.2889(2) 0.1073(15) Uani 1 1 d . . .
H50A H 0.5384 0.9778 0.2598 0.129 Uiso 1 1 calc R . .
H50B H 0.5535 0.9189 0.3198 0.129 Uiso 1 1 calc R . .
C51 C 0.4870(2) 0.9922(3) 0.3323(3) 0.143(2) Uani 1 1 d . . .
H51A H 0.5149 1.0266 0.3600 0.214 Uiso 1 1 calc R . .
H51B H 0.4703 0.9605 0.3624 0.214 Uiso 1 1 calc R . .
H51C H 0.4545 1.0188 0.3020 0.214 Uiso 1 1 calc R . .
C52 C 0.48875(19) 0.6920(2) 0.0617(2) 0.0932(12) Uani 1 1 d . . .
H52A H 0.4522 0.7099 0.0296 0.112 Uiso 1 1 calc R A 1
H52B H 0.4774 0.6509 0.0877 0.112 Uiso 1 1 calc R A 1
C53 C 0.51638(14) 0.75355(18) 0.11138(17) 0.0672(8) Uani 1 1 d . . .
H53A H 0.5520 0.7339 0.1438 0.081 Uiso 1 1 calc R . .
H53B H 0.5305 0.7921 0.0846 0.081 Uiso 1 1 calc R . .
C54 C 0.45349(14) 0.73203(19) 0.19816(19) 0.0738(9) Uani 1 1 d . . .
H54A H 0.4316 0.6937 0.1680 0.089 Uiso 1 1 calc R . .
H54B H 0.4246 0.7559 0.2207 0.089 Uiso 1 1 calc R . .
C55 C 0.50205(16) 0.6952(2) 0.2538(2) 0.0947(13) Uani 1 1 d . . .
H55A H 0.5286 0.7326 0.2803 0.114 Uiso 1 1 calc R . .
H55B H 0.5267 0.6629 0.2321 0.114 Uiso 1 1 calc R . .
C56 C 0.4722(2) 0.6503(3) 0.3023(3) 0.151(2) Uani 1 1 d . . .
H56A H 0.4477 0.6835 0.3234 0.181 Uiso 1 1 calc R . .
H56B H 0.4448 0.6145 0.2746 0.181 Uiso 1 1 calc R . .
C57 C 0.5140(3) 0.6116(5) 0.3567(4) 0.245(5) Uani 1 1 d . . .
H57A H 0.4915 0.5833 0.3835 0.367 Uiso 1 1 calc R . .
H57B H 0.5395 0.6468 0.3865 0.367 Uiso 1 1 calc R . .
H57C H 0.5389 0.5790 0.3366 0.367 Uiso 1 1 calc R . .
C58 C 0.26746(11) 0.86398(14) 0.23014(13) 0.0431(6) Uani 1 1 d . . .
C59 C 0.20630(11) 0.86704(13) 0.22136(12) 0.0412(6) Uani 1 1 d . . .
C60 C 0.02167(17) 0.8102(2) 0.4250(2) 0.0943(13) Uani 1 1 d . . .
H60A H 0.0649 0.8019 0.4289 0.113 Uiso 1 1 calc R . .
H60B H 0.0173 0.8526 0.4537 0.113 Uiso 1 1 calc R . .
C61 C -0.00982(19) 0.8263(3) 0.3488(2) 0.1057(15) Uani 1 1 d . . .
H61A H -0.0534 0.8307 0.3450 0.127 Uiso 1 1 calc R . .
H61B H 0.0046 0.8736 0.3356 0.127 Uiso 1 1 calc R . .
C62 C 0.0009(3) 0.7692(4) 0.2997(3) 0.152(2) Uani 1 1 d . . .
H62A H -0.0202 0.7824 0.2532 0.228 Uiso 1 1 calc R . .
H62B H -0.0140 0.7223 0.3118 0.228 Uiso 1 1 calc R . .
H62C H 0.0439 0.7655 0.3020 0.228 Uiso 1 1 calc R . .
C63 C 0.5212(5) 0.6118(8) -0.0268(7) 0.141(6) Uani 0.40 1 d P B 1
H63A H 0.5553 0.6031 -0.0473 0.211 Uiso 0.40 1 calc PR B 1
H63B H 0.4864 0.6263 -0.0625 0.211 Uiso 0.40 1 calc PR B 1
H63C H 0.5119 0.5673 -0.0048 0.211 Uiso 0.40 1 calc PR B 1
C64 C 0.5352(2) 0.6661(3) 0.0209(3) 0.130(2) Uani 0.50 1 d P B 1
H64A H 0.5466 0.7092 -0.0027 0.156 Uiso 0.50 1 calc PR B 1
H64B H 0.5715 0.6505 0.0548 0.156 Uiso 0.50 1 calc PR B 1
C63' C 0.5316(4) 0.7157(6) -0.0399(5) 0.154(4) Uani 0.60 1 d P B 2
H63D H 0.5602 0.6993 -0.0662 0.231 Uiso 0.60 1 calc PR B 2
H63E H 0.5414 0.7654 -0.0239 0.231 Uiso 0.60 1 calc PR B 2
H63F H 0.4911 0.7143 -0.0689 0.231 Uiso 0.60 1 calc PR B 2
C64' C 0.5352(2) 0.6661(3) 0.0209(3) 0.130(2) Uani 0.50 1 d P B 2
H64C H 0.5760 0.6675 0.0507 0.156 Uiso 0.50 1 calc PR B 2
H64D H 0.5263 0.6155 0.0051 0.156 Uiso 0.50 1 calc PR B 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 2.1491(8) . ?
Ni1 S5 2.1507(8) . ?
Ni1 S6 2.1564(8) . ?
Ni1 S2 2.1583(8) . ?
Ni2 S14 2.1477(8) . ?
Ni2 S10 2.1512(8) . ?
Ni2 S9 2.1593(7) . ?
Ni2 S13 2.1595(8) . ?
S1 C1 1.721(3) . ?
S2 C2 1.732(3) . ?
S3 C11 1.760(3) . ?
S3 C1 1.760(3) . ?
S4 C2 1.761(3) . ?
S4 C16 1.767(3) . ?
S5 C3 1.722(3) . ?
S6 C4 1.729(3) . ?
S7 C3 1.762(3) . ?
S7 C5 1.764(3) . ?
S8 C6 1.760(3) . ?
S8 C4 1.762(3) . ?
S9 C59 1.730(3) . ?
S10 C58 1.724(3) . ?
S11 C17 1.761(3) . ?
S11 C59 1.763(2) . ?
S12 C18 1.763(3) . ?
S12 C58 1.764(3) . ?
S13 C24 1.722(3) . ?
S14 C23 1.717(3) . ?
S15 C25 1.765(3) . ?
S15 C24 1.766(3) . ?
S16 C26 1.762(3) . ?
S16 C23 1.762(2) . ?
F1 C12 1.343(4) . ?
F2 C13 1.348(4) . ?
F3 C14 1.345(4) . ?
F4 C15 1.342(4) . ?
F5 C7 1.350(3) . ?
F6 C8 1.351(3) . ?
F7 C9 1.342(3) . ?
F8 C10 1.345(3) . ?
F9 C19 1.341(3) . ?
F10 C20 1.349(3) . ?
F11 C21 1.348(3) . ?
F12 C22 1.349(3) . ?
F13 C27 1.348(3) . ?
F14 C28 1.340(3) . ?
F15 C29 1.343(3) . ?
F16 C30 1.347(3) . ?
N1 C54 1.511(4) . ?
N1 C53 1.515(4) . ?
N1 C48 1.519(4) . ?
N1 C47 1.524(4) . ?
N2 C40 1.512(3) . ?
N2 C36 1.521(4) . ?
N2 C34 1.526(3) . ?
N2 C35 1.530(4) . ?
C1 C2 1.347(4) . ?
C3 C4 1.345(4) . ?
C5 C7 1.381(4) . ?
C5 C6 1.402(4) . ?
C6 C10 1.384(4) . ?
C7 C8 1.375(4) . ?
C8 C9 1.367(4) . ?
C9 C10 1.375(4) . ?
C11 C12 1.380(4) . ?
C11 C16 1.391(4) . ?
C12 C13 1.361(5) . ?
C13 C14 1.365(5) . ?
C14 C15 1.378(5) . ?
C15 C16 1.383(4) . ?
C17 C19 1.388(4) . ?
C17 C18 1.398(4) . ?
C18 C22 1.376(4) . ?
C19 C20 1.365(4) . ?
C20 C21 1.364(4) . ?
C21 C22 1.369(4) . ?
C23 C24 1.351(3) . ?
C25 C30 1.385(4) . ?
C25 C26 1.402(4) . ?
C26 C27 1.379(4) . ?
C27 C28 1.370(4) . ?
C28 C29 1.369(4) . ?
C29 C30 1.372(4) . ?
C31 C32 1.510(5) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.518(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.509(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C60 1.508(4) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.525(4) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.532(5) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.478(6) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.514(4) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.510(4) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.509(5) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C45 1.524(6) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.508(5) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.500(5) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.516(4) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.489(5) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.521(5) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 C53 1.515(4) . ?
C52 C64 1.533(6) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.511(4) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.523(6) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C57 1.435(7) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 C59 1.349(3) . ?
C60 C61 1.533(5) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 C62 1.473(7) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 C64 1.344(12) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C63' H63D 0.9600 . ?
C63' H63E 0.9600 . ?
C63' H63F 0.9600 . ?

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 S5 86.33(3) . . ?
S1 Ni1 S6 177.45(3) . . ?
S5 Ni1 S6 92.46(3) . . ?
S1 Ni1 S2 92.50(3) . . ?
S5 Ni1 S2 178.76(3) . . ?
S6 Ni1 S2 88.73(3) . . ?
S14 Ni2 S10 86.79(3) . . ?
S14 Ni2 S9 177.94(3) . . ?
S10 Ni2 S9 92.09(3) . . ?
S14 Ni2 S13 91.87(3) . . ?
S10 Ni2 S13 176.75(3) . . ?
S9 Ni2 S13 89.34(3) . . ?
C1 S1 Ni1 102.77(10) . . ?
C2 S2 Ni1 102.77(9) . . ?
C11 S3 C1 100.52(12) . . ?
C2 S4 C16 100.68(12) . . ?
C3 S5 Ni1 102.99(9) . . ?
C4 S6 Ni1 102.83(9) . . ?
C3 S7 C5 100.70(12) . . ?
C6 S8 C4 100.58(12) . . ?
C59 S9 Ni2 103.19(9) . . ?
C58 S10 Ni2 103.52(9) . . ?
C17 S11 C59 101.26(12) . . ?
C18 S12 C58 100.68(12) . . ?
C24 S13 Ni2 103.12(9) . . ?
C23 S14 Ni2 103.54(9) . . ?
C25 S15 C24 101.26(12) . . ?
C26 S16 C23 100.89(12) . . ?
C54 N1 C53 110.8(2) . . ?
C54 N1 C48 111.3(3) . . ?
C53 N1 C48 106.5(2) . . ?
C54 N1 C47 106.5(2) . . ?
C53 N1 C47 111.3(2) . . ?
C48 N1 C47 110.6(2) . . ?
C40 N2 C36 111.5(2) . . ?
C40 N2 C34 111.0(2) . . ?
C36 N2 C34 106.1(2) . . ?
C40 N2 C35 105.8(2) . . ?
C36 N2 C35 111.4(2) . . ?
C34 N2 C35 111.1(2) . . ?
C2 C1 S1 121.4(2) . . ?
C2 C1 S3 122.6(2) . . ?
S1 C1 S3 116.02(16) . . ?
C1 C2 S2 120.1(2) . . ?
C1 C2 S4 122.9(2) . . ?
S2 C2 S4 116.98(16) . . ?
C4 C3 S5 121.0(2) . . ?
C4 C3 S7 122.3(2) . . ?
S5 C3 S7 116.66(15) . . ?
C3 C4 S6 120.5(2) . . ?
C3 C4 S8 122.1(2) . . ?
S6 C4 S8 117.36(15) . . ?
C7 C5 C6 118.6(3) . . ?
C7 C5 S7 120.4(2) . . ?
C6 C5 S7 120.9(2) . . ?
C10 C6 C5 118.5(2) . . ?
C10 C6 S8 120.1(2) . . ?
C5 C6 S8 121.3(2) . . ?
F5 C7 C8 118.7(3) . . ?
F5 C7 C5 119.6(3) . . ?
C8 C7 C5 121.6(3) . . ?
F6 C8 C9 120.0(3) . . ?
F6 C8 C7 119.9(3) . . ?
C9 C8 C7 120.1(3) . . ?
F7 C9 C8 120.2(3) . . ?
F7 C9 C10 120.6(3) . . ?
C8 C9 C10 119.1(3) . . ?
F8 C10 C9 117.5(3) . . ?
F8 C10 C6 120.5(2) . . ?
C9 C10 C6 122.0(3) . . ?
C12 C11 C16 119.0(3) . . ?
C12 C11 S3 119.0(2) . . ?
C16 C11 S3 121.9(2) . . ?
F1 C12 C13 118.1(3) . . ?
F1 C12 C11 120.1(3) . . ?
C13 C12 C11 121.7(3) . . ?
F2 C13 C12 120.7(4) . . ?
F2 C13 C14 119.5(3) . . ?
C12 C13 C14 119.8(3) . . ?
F3 C14 C13 120.8(3) . . ?
F3 C14 C15 119.6(4) . . ?
C13 C14 C15 119.6(3) . . ?
F4 C15 C14 118.7(3) . . ?
F4 C15 C16 119.9(3) . . ?
C14 C15 C16 121.3(3) . . ?
C15 C16 C11 118.6(3) . . ?
C15 C16 S4 119.6(2) . . ?
C11 C16 S4 121.8(2) . . ?
C19 C17 C18 118.7(3) . . ?
C19 C17 S11 119.5(2) . . ?
C18 C17 S11 121.75(19) . . ?
C22 C18 C17 118.4(2) . . ?
C22 C18 S12 119.5(2) . . ?
C17 C18 S12 122.0(2) . . ?
F9 C19 C20 118.4(3) . . ?
F9 C19 C17 120.3(3) . . ?
C20 C19 C17 121.3(3) . . ?
F10 C20 C21 119.7(3) . . ?
F10 C20 C19 120.2(3) . . ?
C21 C20 C19 120.2(3) . . ?
F11 C21 C20 120.7(3) . . ?
F11 C21 C22 120.0(3) . . ?
C20 C21 C22 119.3(3) . . ?
F12 C22 C21 118.6(3) . . ?
F12 C22 C18 119.2(3) . . ?
C21 C22 C18 122.2(3) . . ?
C24 C23 S14 120.48(19) . . ?
C24 C23 S16 123.25(19) . . ?
S14 C23 S16 116.21(14) . . ?
C23 C24 S13 120.45(19) . . ?
C23 C24 S15 122.52(19) . . ?
S13 C24 S15 117.00(15) . . ?
C30 C25 C26 118.1(2) . . ?
C30 C25 S15 119.7(2) . . ?
C26 C25 S15 122.2(2) . . ?
C27 C26 C25 118.7(2) . . ?
C27 C26 S16 119.5(2) . . ?
C25 C26 S16 121.7(2) . . ?
F13 C27 C28 118.2(3) . . ?
F13 C27 C26 119.6(3) . . ?
C28 C27 C26 122.2(3) . . ?
F14 C28 C29 120.3(3) . . ?
F14 C28 C27 120.4(3) . . ?
C29 C28 C27 119.3(3) . . ?
F15 C29 C28 120.4(3) . . ?
F15 C29 C30 120.0(3) . . ?
C28 C29 C30 119.6(3) . . ?
F16 C30 C29 118.3(3) . . ?
F16 C30 C25 119.6(3) . . ?
C29 C30 C25 122.1(3) . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C31 C32 C33 113.2(3) . . ?
C31 C32 H32A 108.9 . . ?
C33 C32 H32A 108.9 . . ?
C31 C32 H32B 108.9 . . ?
C33 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
C34 C33 C32 110.7(3) . . ?
C34 C33 H33A 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
C33 C34 N2 117.4(2) . . ?
C33 C34 H34A 107.9 . . ?
N2 C34 H34A 107.9 . . ?
C33 C34 H34B 107.9 . . ?
N2 C34 H34B 107.9 . . ?
H34A C34 H34B 107.2 . . ?
C60 C35 N2 115.7(3) . . ?
C60 C35 H35A 108.4 . . ?
N2 C35 H35A 108.4 . . ?
C60 C35 H35B 108.4 . . ?
N2 C35 H35B 108.4 . . ?
H35A C35 H35B 107.4 . . ?
N2 C36 C37 116.5(3) . . ?
N2 C36 H36A 108.2 . . ?
C37 C36 H36A 108.2 . . ?
N2 C36 H36B 108.2 . . ?
C37 C36 H36B 108.2 . . ?
H36A C36 H36B 107.3 . . ?
C36 C37 C38 110.5(3) . . ?
C36 C37 H37A 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
C39 C38 C37 114.1(4) . . ?
C39 C38 H38A 108.7 . . ?
C37 C38 H38A 108.7 . . ?
C39 C38 H38B 108.7 . . ?
C37 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N2 C40 C41 116.8(2) . . ?
N2 C40 H40A 108.1 . . ?
C41 C40 H40A 108.1 . . ?
N2 C40 H40B 108.1 . . ?
C41 C40 H40B 108.1 . . ?
H40A C40 H40B 107.3 . . ?
C42 C41 C40 110.2(3) . . ?
C42 C41 H41A 109.6 . . ?
C40 C41 H41A 109.6 . . ?
C42 C41 H41B 109.6 . . ?
C40 C41 H41B 109.6 . . ?
H41A C41 H41B 108.1 . . ?
C43 C42 C41 114.1(3) . . ?
C43 C42 H42A 108.7 . . ?
C41 C42 H42A 108.7 . . ?
C43 C42 H42B 108.7 . . ?
C41 C42 H42B 108.7 . . ?
H42A C42 H42B 107.6 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C44 112.7(4) . . ?
C46 C45 H45A 109.1 . . ?
C44 C45 H45A 109.1 . . ?
C46 C45 H45B 109.1 . . ?
C44 C45 H45B 109.1 . . ?
H45A C45 H45B 107.8 . . ?
C47 C46 C45 111.4(3) . . ?
C47 C46 H46A 109.4 . . ?
C45 C46 H46A 109.4 . . ?
C47 C46 H46B 109.4 . . ?
C45 C46 H46B 109.4 . . ?
H46A C46 H46B 108.0 . . ?
C46 C47 N1 116.3(3) . . ?
C46 C47 H47A 108.2 . . ?
N1 C47 H47A 108.2 . . ?
C46 C47 H47B 108.2 . . ?
N1 C47 H47B 108.2 . . ?
H47A C47 H47B 107.4 . . ?
C49 C48 N1 114.9(2) . . ?
C49 C48 H48A 108.5 . . ?
N1 C48 H48A 108.5 . . ?
C49 C48 H48B 108.5 . . ?
N1 C48 H48B 108.5 . . ?
H48A C48 H48B 107.5 . . ?
C50 C49 C48 111.5(3) . . ?
C50 C49 H49A 109.3 . . ?
C48 C49 H49A 109.3 . . ?
C50 C49 H49B 109.3 . . ?
C48 C49 H49B 109.3 . . ?
H49A C49 H49B 108.0 . . ?
C49 C50 C51 112.3(3) . . ?
C49 C50 H50A 109.2 . . ?
C51 C50 H50A 109.2 . . ?
C49 C50 H50B 109.2 . . ?
C51 C50 H50B 109.2 . . ?
H50A C50 H50B 107.9 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 C64 109.6(4) . . ?
C53 C52 H52A 109.8 . . ?
C64 C52 H52A 109.8 . . ?
C53 C52 H52B 109.8 . . ?
C64 C52 H52B 109.8 . . ?
H52A C52 H52B 108.2 . . ?
N1 C53 C52 116.6(3) . . ?
N1 C53 H53A 108.1 . . ?
C52 C53 H53A 108.1 . . ?
N1 C53 H53B 108.1 . . ?
C52 C53 H53B 108.1 . . ?
H53A C53 H53B 107.3 . . ?
N1 C54 C55 116.5(3) . . ?
N1 C54 H54A 108.2 . . ?
C55 C54 H54A 108.2 . . ?
N1 C54 H54B 108.2 . . ?
C55 C54 H54B 108.2 . . ?
H54A C54 H54B 107.3 . . ?
C54 C55 C56 109.8(3) . . ?
C54 C55 H55A 109.7 . . ?
C56 C55 H55A 109.7 . . ?
C54 C55 H55B 109.7 . . ?
C56 C55 H55B 109.7 . . ?
H55A C55 H55B 108.2 . . ?
C57 C56 C55 114.9(4) . . ?
C57 C56 H56A 108.5 . . ?
C55 C56 H56A 108.5 . . ?
C57 C56 H56B 108.5 . . ?
C55 C56 H56B 108.5 . . ?
H56A C56 H56B 107.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 S10 120.56(19) . . ?
C59 C58 S12 123.14(19) . . ?
S10 C58 S12 116.23(14) . . ?
C58 C59 S9 120.48(19) . . ?
C58 C59 S11 122.44(19) . . ?
S9 C59 S11 117.03(14) . . ?
C35 C60 C61 110.4(3) . . ?
C35 C60 H60A 109.6 . . ?
C61 C60 H60A 109.6 . . ?
C35 C60 H60B 109.6 . . ?
C61 C60 H60B 109.6 . . ?
H60A C60 H60B 108.1 . . ?
C62 C61 C60 113.7(4) . . ?
C62 C61 H61A 108.8 . . ?
C60 C61 H61A 108.8 . . ?
C62 C61 H61B 108.8 . . ?
C60 C61 H61B 108.8 . . ?
H61A C61 H61B 107.7 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C64 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C63 C64 C52 120.8(7) . . ?
C63 C64 H64A 107.1 . . ?
C52 C64 H64A 107.1 . . ?
C63 C64 H64B 107.1 . . ?
C52 C64 H64B 107.1 . . ?
H64A C64 H64B 106.8 . . ?
H63D C63' H63E 109.5 . . ?
H63D C63' H63F 109.5 . . ?
H63E C63' H63F 109.5 . . ?

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
S5 Ni1 S1 C1 -174.38(9) . . . . ?
S6 Ni1 S1 C1 -112.7(7) . . . . ?
S2 Ni1 S1 C1 6.02(9) . . . . ?
S1 Ni1 S2 C2 -5.87(9) . . . . ?
S5 Ni1 S2 C2 -24.8(16) . . . . ?
S6 Ni1 S2 C2 171.89(9) . . . . ?
S1 Ni1 S5 C3 -178.90(9) . . . . ?
S6 Ni1 S5 C3 3.35(9) . . . . ?
S2 Ni1 S5 C3 -159.9(16) . . . . ?
S1 Ni1 S6 C4 -65.2(7) . . . . ?
S5 Ni1 S6 C4 -3.66(9) . . . . ?
S2 Ni1 S6 C4 175.99(9) . . . . ?
S14 Ni2 S9 C59 53.7(9) . . . . ?
S10 Ni2 S9 C59 -3.13(9) . . . . ?
S13 Ni2 S9 C59 179.79(9) . . . . ?
S14 Ni2 S10 C58 -174.85(9) . . . . ?
S9 Ni2 S10 C58 3.43(9) . . . . ?
S13 Ni2 S10 C58 119.4(6) . . . . ?
S14 Ni2 S13 C24 -6.04(10) . . . . ?
S10 Ni2 S13 C24 59.5(6) . . . . ?
S9 Ni2 S13 C24 175.62(9) . . . . ?
S10 Ni2 S14 C23 -170.63(9) . . . . ?
S9 Ni2 S14 C23 132.4(9) . . . . ?
S13 Ni2 S14 C23 6.41(10) . . . . ?
Ni1 S1 C1 C2 -5.1(2) . . . . ?
Ni1 S1 C1 S3 174.92(12) . . . . ?
C11 S3 C1 C2 -41.5(2) . . . . ?
C11 S3 C1 S1 138.45(16) . . . . ?
S1 C1 C2 S2 0.4(3) . . . . ?
S3 C1 C2 S2 -179.59(14) . . . . ?
S1 C1 C2 S4 -178.88(14) . . . . ?
S3 C1 C2 S4 1.1(3) . . . . ?
Ni1 S2 C2 C1 4.5(2) . . . . ?
Ni1 S2 C2 S4 -176.18(12) . . . . ?
C16 S4 C2 C1 39.7(3) . . . . ?
C16 S4 C2 S2 -139.61(16) . . . . ?
Ni1 S5 C3 C4 -2.2(2) . . . . ?
Ni1 S5 C3 S7 177.89(12) . . . . ?
C5 S7 C3 C4 -42.0(3) . . . . ?
C5 S7 C3 S5 137.86(16) . . . . ?
S5 C3 C4 S6 -0.8(3) . . . . ?
S7 C3 C4 S6 179.04(14) . . . . ?
S5 C3 C4 S8 179.75(14) . . . . ?
S7 C3 C4 S8 -0.4(3) . . . . ?
Ni1 S6 C4 C3 3.4(2) . . . . ?
Ni1 S6 C4 S8 -177.15(12) . . . . ?
C6 S8 C4 C3 42.6(3) . . . . ?
C6 S8 C4 S6 -136.87(16) . . . . ?
C3 S7 C5 C7 -142.0(2) . . . . ?
C3 S7 C5 C6 41.5(2) . . . . ?
C7 C5 C6 C10 0.2(4) . . . . ?
S7 C5 C6 C10 176.8(2) . . . . ?
C7 C5 C6 S8 -176.4(2) . . . . ?
S7 C5 C6 S8 0.2(3) . . . . ?
C4 S8 C6 C10 141.6(2) . . . . ?
C4 S8 C6 C5 -41.9(2) . . . . ?
C6 C5 C7 F5 179.2(2) . . . . ?
S7 C5 C7 F5 2.6(4) . . . . ?
C6 C5 C7 C8 0.9(4) . . . . ?
S7 C5 C7 C8 -175.7(2) . . . . ?
F5 C7 C8 F6 -1.3(4) . . . . ?
C5 C7 C8 F6 177.0(2) . . . . ?
F5 C7 C8 C9 -179.3(3) . . . . ?
C5 C7 C8 C9 -1.0(4) . . . . ?
F6 C8 C9 F7 1.0(4) . . . . ?
C7 C8 C9 F7 179.0(2) . . . . ?
F6 C8 C9 C10 -178.1(2) . . . . ?
C7 C8 C9 C10 -0.1(4) . . . . ?
F7 C9 C10 F8 0.2(4) . . . . ?
C8 C9 C10 F8 179.3(3) . . . . ?
F7 C9 C10 C6 -177.9(2) . . . . ?
C8 C9 C10 C6 1.2(4) . . . . ?
C5 C6 C10 F8 -179.4(2) . . . . ?
S8 C6 C10 F8 -2.7(4) . . . . ?
C5 C6 C10 C9 -1.3(4) . . . . ?
S8 C6 C10 C9 175.4(2) . . . . ?
C1 S3 C11 C12 -142.4(2) . . . . ?
C1 S3 C11 C16 40.8(2) . . . . ?
C16 C11 C12 F1 -180.0(2) . . . . ?
S3 C11 C12 F1 3.1(4) . . . . ?
C16 C11 C12 C13 1.5(4) . . . . ?
S3 C11 C12 C13 -175.4(2) . . . . ?
F1 C12 C13 F2 -1.3(5) . . . . ?
C11 C12 C13 F2 177.2(3) . . . . ?
F1 C12 C13 C14 -179.8(3) . . . . ?
C11 C12 C13 C14 -1.3(5) . . . . ?
F2 C13 C14 F3 -0.2(5) . . . . ?
C12 C13 C14 F3 178.3(3) . . . . ?
F2 C13 C14 C15 -179.4(3) . . . . ?
C12 C13 C14 C15 -0.9(5) . . . . ?
F3 C14 C15 F4 1.2(5) . . . . ?
C13 C14 C15 F4 -179.6(3) . . . . ?
F3 C14 C15 C16 -176.4(3) . . . . ?
C13 C14 C15 C16 2.8(5) . . . . ?
F4 C15 C16 C11 179.9(3) . . . . ?
C14 C15 C16 C11 -2.5(4) . . . . ?
F4 C15 C16 S4 -2.2(4) . . . . ?
C14 C15 C16 S4 175.4(2) . . . . ?
C12 C11 C16 C15 0.4(4) . . . . ?
S3 C11 C16 C15 177.2(2) . . . . ?
C12 C11 C16 S4 -177.5(2) . . . . ?
S3 C11 C16 S4 -0.7(3) . . . . ?
C2 S4 C16 C15 142.7(2) . . . . ?
C2 S4 C16 C11 -39.5(2) . . . . ?
C59 S11 C17 C19 143.3(2) . . . . ?
C59 S11 C17 C18 -39.8(2) . . . . ?
C19 C17 C18 C22 0.4(4) . . . . ?
S11 C17 C18 C22 -176.6(2) . . . . ?
C19 C17 C18 S12 177.3(2) . . . . ?
S11 C17 C18 S12 0.3(3) . . . . ?
C58 S12 C18 C22 -143.7(2) . . . . ?
C58 S12 C18 C17 39.5(2) . . . . ?
C18 C17 C19 F9 178.9(2) . . . . ?
S11 C17 C19 F9 -4.1(4) . . . . ?
C18 C17 C19 C20 -1.0(4) . . . . ?
S11 C17 C19 C20 176.1(2) . . . . ?
F9 C19 C20 F10 0.3(4) . . . . ?
C17 C19 C20 F10 -179.8(3) . . . . ?
F9 C19 C20 C21 -179.5(3) . . . . ?
C17 C19 C20 C21 0.4(5) . . . . ?
F10 C20 C21 F11 0.7(5) . . . . ?
C19 C20 C21 F11 -179.5(3) . . . . ?
F10 C20 C21 C22 -178.9(3) . . . . ?
C19 C20 C21 C22 0.9(5) . . . . ?
F11 C21 C22 F12 0.3(5) . . . . ?
C20 C21 C22 F12 179.9(3) . . . . ?
F11 C21 C22 C18 178.9(3) . . . . ?
C20 C21 C22 C18 -1.5(5) . . . . ?
C17 C18 C22 F12 179.5(2) . . . . ?
S12 C18 C22 F12 2.5(4) . . . . ?
C17 C18 C22 C21 0.9(4) . . . . ?
S12 C18 C22 C21 -176.1(2) . . . . ?
Ni2 S14 C23 C24 -5.7(2) . . . . ?
Ni2 S14 C23 S16 171.77(12) . . . . ?
C26 S16 C23 C24 -40.9(3) . . . . ?
C26 S16 C23 S14 141.77(15) . . . . ?
S14 C23 C24 S13 0.9(3) . . . . ?
S16 C23 C24 S13 -176.36(14) . . . . ?
S14 C23 C24 S15 178.53(14) . . . . ?
S16 C23 C24 S15 1.3(3) . . . . ?
Ni2 S13 C24 C23 4.4(2) . . . . ?
Ni2 S13 C24 S15 -173.39(12) . . . . ?
C25 S15 C24 C23 38.8(3) . . . . ?
C25 S15 C24 S13 -143.53(16) . . . . ?
C24 S15 C25 C30 144.9(2) . . . . ?
C24 S15 C25 C26 -38.7(2) . . . . ?
C30 C25 C26 C27 -0.7(4) . . . . ?
S15 C25 C26 C27 -177.2(2) . . . . ?
C30 C25 C26 S16 175.7(2) . . . . ?
S15 C25 C26 S16 -0.7(3) . . . . ?
C23 S16 C26 C27 -143.6(2) . . . . ?
C23 S16 C26 C25 39.9(2) . . . . ?
C25 C26 C27 F13 -178.9(2) . . . . ?
S16 C26 C27 F13 4.5(3) . . . . ?
C25 C26 C27 C28 1.9(4) . . . . ?
S16 C26 C27 C28 -174.7(2) . . . . ?
F13 C27 C28 F14 -0.6(4) . . . . ?
C26 C27 C28 F14 178.6(2) . . . . ?
F13 C27 C28 C29 179.4(2) . . . . ?
C26 C27 C28 C29 -1.4(4) . . . . ?
F14 C28 C29 F15 -0.2(4) . . . . ?
C27 C28 C29 F15 179.7(2) . . . . ?
F14 C28 C29 C30 179.7(3) . . . . ?
C27 C28 C29 C30 -0.3(4) . . . . ?
F15 C29 C30 F16 -0.2(4) . . . . ?
C28 C29 C30 F16 179.9(3) . . . . ?
F15 C29 C30 C25 -178.6(2) . . . . ?
C28 C29 C30 C25 1.5(4) . . . . ?
C26 C25 C30 F16 -179.3(2) . . . . ?
S15 C25 C30 F16 -2.8(4) . . . . ?
C26 C25 C30 C29 -0.9(4) . . . . ?
S15 C25 C30 C29 175.7(2) . . . . ?
C31 C32 C33 C34 -175.1(3) . . . . ?
C32 C33 C34 N2 -175.4(2) . . . . ?
C40 N2 C34 C33 59.2(3) . . . . ?
C36 N2 C34 C33 -179.5(3) . . . . ?
C35 N2 C34 C33 -58.3(3) . . . . ?
C40 N2 C35 C60 179.3(3) . . . . ?
C36 N2 C35 C60 58.0(4) . . . . ?
C34 N2 C35 C60 -60.1(4) . . . . ?
C40 N2 C36 C37 -55.3(3) . . . . ?
C34 N2 C36 C37 -176.3(3) . . . . ?
C35 N2 C36 C37 62.7(3) . . . . ?
N2 C36 C37 C38 -176.0(3) . . . . ?
C36 C37 C38 C39 76.8(4) . . . . ?
C36 N2 C40 C41 -58.4(3) . . . . ?
C34 N2 C40 C41 59.7(4) . . . . ?
C35 N2 C40 C41 -179.7(3) . . . . ?
N2 C40 C41 C42 -172.5(3) . . . . ?
C40 C41 C42 C43 -176.1(3) . . . . ?
C44 C45 C46 C47 175.3(4) . . . . ?
C45 C46 C47 N1 178.7(3) . . . . ?
C54 N1 C47 C46 177.9(3) . . . . ?
C53 N1 C47 C46 -61.2(4) . . . . ?
C48 N1 C47 C46 56.9(4) . . . . ?
C54 N1 C48 C49 -58.5(4) . . . . ?
C53 N1 C48 C49 -179.3(3) . . . . ?
C47 N1 C48 C49 59.7(4) . . . . ?
N1 C48 C49 C50 176.0(3) . . . . ?
C48 C49 C50 C51 175.7(4) . . . . ?
C54 N1 C53 C52 60.0(4) . . . . ?
C48 N1 C53 C52 -178.8(3) . . . . ?
C47 N1 C53 C52 -58.2(4) . . . . ?
C64 C52 C53 N1 176.6(3) . . . . ?
C53 N1 C54 C55 63.0(4) . . . . ?
C48 N1 C54 C55 -55.4(4) . . . . ?
C47 N1 C54 C55 -175.9(3) . . . . ?
N1 C54 C55 C56 170.0(4) . . . . ?
C54 C55 C56 C57 179.0(6) . . . . ?
Ni2 S10 C58 C59 -3.2(2) . . . . ?
Ni2 S10 C58 S12 173.88(12) . . . . ?
C18 S12 C58 C59 -40.8(2) . . . . ?
C18 S12 C58 S10 142.26(15) . . . . ?
S10 C58 C59 S9 0.7(3) . . . . ?
S12 C58 C59 S9 -176.10(14) . . . . ?
S10 C58 C59 S11 177.99(14) . . . . ?
S12 C58 C59 S11 1.1(3) . . . . ?
Ni2 S9 C59 C58 2.1(2) . . . . ?
Ni2 S9 C59 S11 -175.28(11) . . . . ?
C17 S11 C59 C58 39.5(2) . . . . ?
C17 S11 C59 S9 -143.20(15) . . . . ?
N2 C35 C60 C61 174.5(3) . . . . ?
C35 C60 C61 C62 -66.6(5) . . . . ?
C53 C52 C64 C63 -179.8(9) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.063



