# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
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data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H22 N5 Ni S4'
_chemical_formula_weight         531.41

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                   11.9751(16)
_cell_length_b                   13.956(2)
_cell_length_c                   16.948(2)
_cell_angle_alpha                103.541(4)
_cell_angle_beta                 106.768(4)
_cell_angle_gamma                105.443(4)
_cell_volume                     2461.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2200
_exptl_absorpt_coefficient_mu    1.146
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_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  'Smart CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34176
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_av_sigmaI/netI    0.1235
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.33
_diffrn_reflns_theta_max         27.55
_reflns_number_total             11087
_reflns_number_gt                5407
_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)+(0.1837P)²+0.0000P] 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         11087
_refine_ls_number_parameters     565
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1988
_refine_ls_R_factor_gt           0.0999
_refine_ls_wR_factor_ref         0.3107
_refine_ls_wR_factor_gt          0.2502
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.000
_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 0.58833(8) 0.65820(7) 0.03629(7) 0.0567(3) Uani 1 1 d . . .
Ni2 Ni 0.47374(7) 0.87367(6) 0.02875(5) 0.0380(3) Uani 1 1 d . . .
S1 S 0.41295(17) 0.58687(14) -0.07225(14) 0.0624(5) Uani 1 1 d . . .
S2 S 0.69134(17) 0.66504(17) -0.04783(14) 0.0691(6) Uani 1 1 d . . .
S3 S 0.48831(18) 0.65070(15) 0.12326(14) 0.0629(5) Uani 1 1 d . . .
S4 S 0.76569(17) 0.73283(16) 0.14304(14) 0.0673(6) Uani 1 1 d . . .
S5 S 0.29835(15) 0.79307(14) -0.07884(10) 0.0466(4) Uani 1 1 d . . .
S6 S 0.57602(15) 0.88288(13) -0.05607(10) 0.0441(4) Uani 1 1 d . . .
S7 S 0.36878(15) 0.86168(14) 0.11180(10) 0.0475(4) Uani 1 1 d . . .
S8 S 0.64908(15) 0.95048(13) 0.13793(10) 0.0425(4) Uani 1 1 d . . .
N1 N 0.2827(7) 0.4968(7) -0.3153(6) 0.106(3) Uani 1 1 d . . .
N2 N 0.6462(7) 0.5906(6) -0.2827(5) 0.085(2) Uani 1 1 d . . .
N3 N 0.5508(8) 0.7065(8) 0.3609(6) 0.116(3) Uani 1 1 d . . .
N4 N 0.9082(8) 0.8115(7) 0.3847(6) 0.098(2) Uani 1 1 d . . .
N5 N 0.1539(7) 0.7026(6) -0.3167(4) 0.086(2) Uani 1 1 d . . .
N6 N 0.5298(6) 0.8119(5) -0.2888(4) 0.0664(17) Uani 1 1 d . . .
N7 N 0.4033(6) 0.9295(5) 0.3409(4) 0.0670(17) Uani 1 1 d . . .
N8 N 0.7864(6) 1.0531(6) 0.3778(4) 0.081(2) Uani 1 1 d . . .
N9 N 0.2273(5) 0.6519(4) 0.4320(3) 0.0434(13) Uani 1 1 d . . .
N10 N 0.1192(5) 0.1002(4) 0.3193(3) 0.0487(13) Uani 1 1 d . . .
C1 C 0.3580(8) 0.5317(6) -0.2467(7) 0.074(2) Uani 1 1 d . . .
C2 C 0.4542(7) 0.5769(5) -0.1606(5) 0.0597(19) Uani 1 1 d . . .
C3 C 0.5771(7) 0.6093(5) -0.1505(5) 0.061(2) Uani 1 1 d . . .
C4 C 0.6155(7) 0.5989(6) -0.2244(6) 0.069(2) Uani 1 1 d . . .
C5 C 0.5736(8) 0.7047(7) 0.3009(7) 0.078(2) Uani 1 1 d . . .
C6 C 0.6070(7) 0.7013(5) 0.2251(5) 0.0589(19) Uani 1 1 d . . .
C7 C 0.7288(7) 0.7377(5) 0.2339(5) 0.0567(19) Uani 1 1 d . . .
C8 C 0.8268(9) 0.7778(7) 0.3163(7) 0.079(2) Uani 1 1 d . . .
C9 C 0.2368(7) 0.7380(6) -0.2521(4) 0.0560(18) Uani 1 1 d . . .
C10 C 0.3389(6) 0.7853(5) -0.1683(4) 0.0430(15) Uani 1 1 d . . .
C11 C 0.4608(6) 0.8225(5) -0.1591(4) 0.0408(15) Uani 1 1 d . . .
C12 C 0.4991(7) 0.8169(5) -0.2315(4) 0.0503(17) Uani 1 1 d . . .
C13 C 0.4403(6) 0.9258(5) 0.2864(4) 0.0510(17) Uani 1 1 d . . .
C14 C 0.4826(6) 0.9201(5) 0.2156(4) 0.0442(15) Uani 1 1 d . . .
C15 C 0.6057(6) 0.9592(5) 0.2268(4) 0.0406(15) Uani 1 1 d . . .
C16 C 0.7035(7) 1.0102(6) 0.3108(4) 0.0528(17) Uani 1 1 d . . .
C17 C 0.1945(7) 0.6007(6) 0.2188(4) 0.067(2) Uani 1 1 d . . .
H17 H 0.2804 0.6171 0.2429 0.080 Uiso 1 1 calc R . .
C18 C 0.1420(9) 0.6090(7) 0.1378(5) 0.083(3) Uani 1 1 d . . .
H18 H 0.1917 0.6298 0.1071 0.100 Uiso 1 1 calc R . .
C19 C 0.0148(9) 0.5859(7) 0.1030(5) 0.084(3) Uani 1 1 d . . .
H19 H -0.0210 0.5941 0.0497 0.101 Uiso 1 1 calc R . .
C20 C -0.0579(8) 0.5515(7) 0.1456(5) 0.082(3) Uani 1 1 d . . .
H20 H -0.1441 0.5328 0.1207 0.098 Uiso 1 1 calc R . .
C21 C -0.0043(7) 0.5444(6) 0.2251(5) 0.068(2) Uani 1 1 d . . .
H21 H -0.0549 0.5222 0.2547 0.082 Uiso 1 1 calc R . .
C22 C 0.1233(6) 0.5691(5) 0.2638(4) 0.0491(17) Uani 1 1 d . . .
C23 C 0.1805(7) 0.5550(5) 0.3493(4) 0.0580(19) Uani 1 1 d . . .
H23A H 0.2504 0.5330 0.3477 0.070 Uiso 1 1 calc R . .
H23B H 0.1192 0.4979 0.3545 0.070 Uiso 1 1 calc R . .
C24 C 0.0188(7) 0.6126(8) 0.4550(5) 0.090(3) Uani 1 1 d . . .
H24A H -0.0076 0.5433 0.4134 0.135 Uiso 1 1 calc R . .
H24B H -0.0508 0.6360 0.4477 0.135 Uiso 1 1 calc R . .
H24C H 0.0499 0.6104 0.5133 0.135 Uiso 1 1 calc R . .
C25 C 0.1211(7) 0.6882(6) 0.4404(5) 0.063(2) Uani 1 1 d . . .
H25A H 0.1561 0.7544 0.4887 0.076 Uiso 1 1 calc R . .
H25B H 0.0835 0.7023 0.3875 0.076 Uiso 1 1 calc R . .
C26 C 0.4011(8) 0.5988(7) 0.5161(5) 0.086(3) Uani 1 1 d . . .
H26A H 0.3844 0.5418 0.4647 0.128 Uiso 1 1 calc R . .
H26B H 0.4297 0.5797 0.5671 0.128 Uiso 1 1 calc R . .
H26C H 0.4644 0.6607 0.5198 0.128 Uiso 1 1 calc R . .
C27 C 0.2820(7) 0.6215(6) 0.5106(4) 0.064(2) Uani 1 1 d . . .
H27A H 0.2199 0.5592 0.5089 0.077 Uiso 1 1 calc R . .
H27B H 0.2997 0.6783 0.5633 0.077 Uiso 1 1 calc R . .
C28 C 0.3937(8) 0.8398(6) 0.5056(4) 0.077(2) Uani 1 1 d . . .
H28A H 0.3350 0.8675 0.5214 0.116 Uiso 1 1 calc R . .
H28B H 0.4514 0.8924 0.4944 0.116 Uiso 1 1 calc R . .
H28C H 0.4387 0.8210 0.5527 0.116 Uiso 1 1 calc R . .
C29 C 0.3234(7) 0.7413(6) 0.4227(4) 0.063(2) Uani 1 1 d . . .
H29A H 0.2811 0.7619 0.3751 0.075 Uiso 1 1 calc R . .
H29B H 0.3839 0.7148 0.4069 0.075 Uiso 1 1 calc R . .
C30 C 0.0397(6) 0.2450(6) 0.1919(5) 0.0608(19) Uani 1 1 d . . .
H30 H 0.0744 0.2964 0.2471 0.073 Uiso 1 1 calc R . .
C31 C 0.0343(7) 0.2758(6) 0.1201(5) 0.064(2) Uani 1 1 d . . .
H31 H 0.0659 0.3471 0.1270 0.077 Uiso 1 1 calc R . .
C32 C -0.0183(7) 0.2006(7) 0.0376(5) 0.070(2) Uani 1 1 d . . .
H32 H -0.0208 0.2206 -0.0114 0.084 Uiso 1 1 calc R . .
C33 C -0.0670(7) 0.0957(7) 0.0286(5) 0.072(2) Uani 1 1 d . . .
H33 H -0.1050 0.0449 -0.0270 0.086 Uiso 1 1 calc R . .
C34 C -0.0601(6) 0.0645(6) 0.1018(5) 0.0583(18) Uani 1 1 d . . .
H34 H -0.0927 -0.0067 0.0945 0.070 Uiso 1 1 calc R . .
C35 C -0.0054(6) 0.1385(6) 0.1846(4) 0.0505(17) Uani 1 1 d . . .
C36 C -0.0052(6) 0.1029(6) 0.2622(4) 0.0542(18) Uani 1 1 d . . .
H36A H -0.0677 0.0326 0.2408 0.065 Uiso 1 1 calc R . .
H36B H -0.0311 0.1493 0.2993 0.065 Uiso 1 1 calc R . .
C37 C 0.0985(9) -0.0793(6) 0.2223(6) 0.095(3) Uani 1 1 d . . .
H37A H 0.0998 -0.1102 0.2674 0.142 Uiso 1 1 calc R . .
H37B H 0.1354 -0.1112 0.1852 0.142 Uiso 1 1 calc R . .
H37C H 0.0137 -0.0909 0.1881 0.142 Uiso 1 1 calc R . .
C38 C 0.1718(6) 0.0376(5) 0.2633(4) 0.0555(18) Uani 1 1 d . . .
H38A H 0.1768 0.0663 0.2171 0.067 Uiso 1 1 calc R . .
H38B H 0.2562 0.0480 0.2993 0.067 Uiso 1 1 calc R . .
C39 C 0.2041(8) 0.0422(7) 0.4488(5) 0.086(3) Uani 1 1 d . . .
H39A H 0.2412 0.0026 0.4171 0.129 Uiso 1 1 calc R . .
H39B H 0.1776 0.0069 0.4862 0.129 Uiso 1 1 calc R . .
H39C H 0.2643 0.1116 0.4837 0.129 Uiso 1 1 calc R . .
C40 C 0.0921(7) 0.0509(6) 0.3847(5) 0.068(2) Uani 1 1 d . . .
H40A H 0.0294 -0.0193 0.3532 0.082 Uiso 1 1 calc R . .
H40B H 0.0565 0.0921 0.4177 0.082 Uiso 1 1 calc R . .
C41 C 0.1902(9) 0.2872(7) 0.4305(5) 0.095(3) Uani 1 1 d . . .
H41A H 0.1157 0.2982 0.4010 0.143 Uiso 1 1 calc R . .
H41B H 0.2592 0.3533 0.4569 0.143 Uiso 1 1 calc R . .
H41C H 0.1788 0.2582 0.4749 0.143 Uiso 1 1 calc R . .
C42 C 0.2169(7) 0.2109(6) 0.3649(4) 0.0614(19) Uani 1 1 d . . .
H42A H 0.2958 0.2051 0.3950 0.074 Uiso 1 1 calc R . .
H42B H 0.2276 0.2413 0.3205 0.074 Uiso 1 1 calc R . .


_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 2.140(2) . ?
Ni1 S1 2.141(2) . ?
Ni1 S4 2.143(2) . ?
Ni1 S3 2.154(2) . ?
Ni2 S5 2.1385(17) . ?
Ni2 S6 2.1451(17) . ?
Ni2 S7 2.1467(17) . ?
Ni2 S8 2.1477(17) . ?
S1 C2 1.694(8) . ?
S2 C3 1.712(8) . ?
S3 C6 1.725(8) . ?
S4 C7 1.712(8) . ?
S5 C10 1.709(6) . ?
S6 C11 1.722(6) . ?
S7 C14 1.723(6) . ?
S8 C15 1.718(6) . ?
N1 C1 1.140(10) . ?
N2 C4 1.142(10) . ?
N3 C5 1.124(11) . ?
N4 C8 1.167(11) . ?
N5 C9 1.134(8) . ?
N6 C12 1.128(8) . ?
N7 C13 1.129(8) . ?
N8 C16 1.162(8) . ?
N9 C27 1.515(7) . ?
N9 C25 1.519(8) . ?
N9 C29 1.529(8) . ?
N9 C23 1.538(8) . ?
N10 C40 1.503(8) . ?
N10 C38 1.519(8) . ?
N10 C42 1.520(8) . ?
N10 C36 1.540(7) . ?
C1 C2 1.437(11) . ?
C2 C3 1.365(10) . ?
C3 C4 1.444(12) . ?
C5 C6 1.445(11) . ?
C6 C7 1.361(10) . ?
C7 C8 1.407(12) . ?
C9 C10 1.441(9) . ?
C10 C11 1.361(9) . ?
C11 C12 1.422(9) . ?
C13 C14 1.426(9) . ?
C14 C15 1.367(9) . ?
C15 C16 1.422(9) . ?
C17 C22 1.356(9) . ?
C17 C18 1.381(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.379(12) . ?
C18 H18 0.9300 . ?
C19 C20 1.346(11) . ?
C19 H19 0.9300 . ?
C20 C21 1.354(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.385(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.496(9) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.511(10) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.524(10) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.539(9) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.372(9) . ?
C30 C35 1.401(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.381(10) . ?
C31 H31 0.9300 . ?
C32 C33 1.378(11) . ?
C32 H32 0.9300 . ?
C33 C34 1.395(10) . ?
C33 H33 0.9300 . ?
C34 C35 1.377(9) . ?
C34 H34 0.9300 . ?
C35 C36 1.511(9) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.506(10) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.517(10) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.517(9) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?

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 S1 92.29(8) . . ?
S2 Ni1 S4 86.49(8) . . ?
S1 Ni1 S4 178.29(8) . . ?
S2 Ni1 S3 178.57(8) . . ?
S1 Ni1 S3 88.91(8) . . ?
S4 Ni1 S3 92.33(8) . . ?
S5 Ni2 S6 92.59(6) . . ?
S5 Ni2 S7 86.47(7) . . ?
S6 Ni2 S7 178.91(7) . . ?
S5 Ni2 S8 178.29(7) . . ?
S6 Ni2 S8 88.14(6) . . ?
S7 Ni2 S8 92.78(6) . . ?
C2 S1 Ni1 103.6(2) . . ?
C3 S2 Ni1 103.3(3) . . ?
C6 S3 Ni1 102.8(3) . . ?
C7 S4 Ni1 104.0(3) . . ?
C10 S5 Ni2 103.3(2) . . ?
C11 S6 Ni2 103.3(2) . . ?
C14 S7 Ni2 103.2(2) . . ?
C15 S8 Ni2 103.2(2) . . ?
C27 N9 C25 109.6(5) . . ?
C27 N9 C29 112.6(5) . . ?
C25 N9 C29 108.0(5) . . ?
C27 N9 C23 108.1(5) . . ?
C25 N9 C23 110.9(5) . . ?
C29 N9 C23 107.6(5) . . ?
C40 N10 C38 111.4(5) . . ?
C40 N10 C42 110.9(5) . . ?
C38 N10 C42 106.4(5) . . ?
C40 N10 C36 106.7(5) . . ?
C38 N10 C36 110.7(5) . . ?
C42 N10 C36 110.8(5) . . ?
N1 C1 C2 179.1(11) . . ?
C3 C2 C1 120.2(8) . . ?
C3 C2 S1 120.6(6) . . ?
C1 C2 S1 119.1(6) . . ?
C2 C3 C4 122.1(7) . . ?
C2 C3 S2 120.1(6) . . ?
C4 C3 S2 117.9(6) . . ?
N2 C4 C3 179.8(9) . . ?
N3 C5 C6 177.9(10) . . ?
C7 C6 C5 120.8(7) . . ?
C7 C6 S3 120.9(6) . . ?
C5 C6 S3 118.3(6) . . ?
C6 C7 C8 121.7(7) . . ?
C6 C7 S4 119.9(6) . . ?
C8 C7 S4 118.4(6) . . ?
N4 C8 C7 179.7(10) . . ?
N5 C9 C10 177.4(7) . . ?
C11 C10 C9 123.2(6) . . ?
C11 C10 S5 120.9(5) . . ?
C9 C10 S5 115.9(5) . . ?
C10 C11 C12 123.0(6) . . ?
C10 C11 S6 119.8(4) . . ?
C12 C11 S6 117.2(5) . . ?
N6 C12 C11 179.5(8) . . ?
N7 C13 C14 178.0(7) . . ?
C15 C14 C13 123.4(6) . . ?
C15 C14 S7 120.3(5) . . ?
C13 C14 S7 116.3(5) . . ?
C14 C15 C16 122.8(6) . . ?
C14 C15 S8 120.6(5) . . ?
C16 C15 S8 116.6(5) . . ?
N8 C16 C15 177.5(8) . . ?
C22 C17 C18 121.3(7) . . ?
C22 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C19 C18 C17 119.0(8) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C20 C19 C18 120.6(8) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 119.3(8) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C20 C21 C22 122.4(7) . . ?
C20 C21 H21 118.8 . . ?
C22 C21 H21 118.8 . . ?
C17 C22 C21 117.4(6) . . ?
C17 C22 C23 120.6(6) . . ?
C21 C22 C23 121.8(7) . . ?
C22 C23 N9 116.5(5) . . ?
C22 C23 H23A 108.2 . . ?
N9 C23 H23A 108.2 . . ?
C22 C23 H23B 108.2 . . ?
N9 C23 H23B 108.2 . . ?
H23A C23 H23B 107.3 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C24 C25 N9 116.2(6) . . ?
C24 C25 H25A 108.2 . . ?
N9 C25 H25A 108.2 . . ?
C24 C25 H25B 108.2 . . ?
N9 C25 H25B 108.2 . . ?
H25A C25 H25B 107.4 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N9 C27 C26 114.3(6) . . ?
N9 C27 H27A 108.7 . . ?
C26 C27 H27A 108.7 . . ?
N9 C27 H27B 108.7 . . ?
C26 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N9 C29 C28 114.4(5) . . ?
N9 C29 H29A 108.6 . . ?
C28 C29 H29A 108.6 . . ?
N9 C29 H29B 108.6 . . ?
C28 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
C31 C30 C35 122.1(7) . . ?
C31 C30 H30 119.0 . . ?
C35 C30 H30 119.0 . . ?
C30 C31 C32 119.7(8) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C33 C32 C31 119.2(7) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C32 C33 C34 120.9(7) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C35 C34 C33 120.5(7) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C30 117.6(7) . . ?
C34 C35 C36 119.3(7) . . ?
C30 C35 C36 123.0(6) . . ?
C35 C36 N10 116.8(5) . . ?
C35 C36 H36A 108.1 . . ?
N10 C36 H36A 108.1 . . ?
C35 C36 H36B 108.1 . . ?
N10 C36 H36B 108.1 . . ?
H36A C36 H36B 107.3 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C37 C38 N10 115.5(6) . . ?
C37 C38 H38A 108.4 . . ?
N10 C38 H38A 108.4 . . ?
C37 C38 H38B 108.4 . . ?
N10 C38 H38B 108.4 . . ?
H38A C38 H38B 107.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N10 C40 C39 115.1(6) . . ?
N10 C40 H40A 108.5 . . ?
C39 C40 H40A 108.5 . . ?
N10 C40 H40B 108.5 . . ?
C39 C40 H40B 108.5 . . ?
H40A C40 H40B 107.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C41 C42 N10 116.6(6) . . ?
C41 C42 H42A 108.2 . . ?
N10 C42 H42A 108.2 . . ?
C41 C42 H42B 108.2 . . ?
N10 C42 H42B 108.2 . . ?
H42A C42 H42B 107.3 . . ?

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 Ni1 S1 C2 -0.1(2) . . . . ?
S4 Ni1 S1 C2 44(3) . . . . ?
S3 Ni1 S1 C2 -179.3(2) . . . . ?
S1 Ni1 S2 C3 -0.8(2) . . . . ?
S4 Ni1 S2 C3 -179.6(2) . . . . ?
S3 Ni1 S2 C3 146(4) . . . . ?
S2 Ni1 S3 C6 31(4) . . . . ?
S1 Ni1 S3 C6 178.1(2) . . . . ?
S4 Ni1 S3 C6 -3.1(2) . . . . ?
S2 Ni1 S4 C7 -176.2(2) . . . . ?
S1 Ni1 S4 C7 139(3) . . . . ?
S3 Ni1 S4 C7 3.0(2) . . . . ?
S6 Ni2 S5 C10 -1.4(2) . . . . ?
S7 Ni2 S5 C10 179.2(2) . . . . ?
S8 Ni2 S5 C10 -117(2) . . . . ?
S5 Ni2 S6 C11 0.4(2) . . . . ?
S7 Ni2 S6 C11 31(4) . . . . ?
S8 Ni2 S6 C11 178.8(2) . . . . ?
S5 Ni2 S7 C14 178.9(2) . . . . ?
S6 Ni2 S7 C14 148(4) . . . . ?
S8 Ni2 S7 C14 0.5(2) . . . . ?
S5 Ni2 S8 C15 -65(2) . . . . ?
S6 Ni2 S8 C15 -180.0(2) . . . . ?
S7 Ni2 S8 C15 -0.6(2) . . . . ?
N1 C1 C2 C3 -35(64) . . . . ?
N1 C1 C2 S1 147(64) . . . . ?
Ni1 S1 C2 C3 1.5(6) . . . . ?
Ni1 S1 C2 C1 -179.9(5) . . . . ?
C1 C2 C3 C4 -0.6(11) . . . . ?
S1 C2 C3 C4 178.0(5) . . . . ?
C1 C2 C3 S2 178.9(5) . . . . ?
S1 C2 C3 S2 -2.5(8) . . . . ?
Ni1 S2 C3 C2 2.0(6) . . . . ?
Ni1 S2 C3 C4 -178.5(5) . . . . ?
C2 C3 C4 N2 -145(100) . . . . ?
S2 C3 C4 N2 36(100) . . . . ?
N3 C5 C6 C7 -37(30) . . . . ?
N3 C5 C6 S3 143(29) . . . . ?
Ni1 S3 C6 C7 2.7(6) . . . . ?
Ni1 S3 C6 C5 -177.7(5) . . . . ?
C5 C6 C7 C8 1.3(11) . . . . ?
S3 C6 C7 C8 -179.0(6) . . . . ?
C5 C6 C7 S4 -180.0(5) . . . . ?
S3 C6 C7 S4 -0.3(8) . . . . ?
Ni1 S4 C7 C6 -2.2(6) . . . . ?
Ni1 S4 C7 C8 176.5(5) . . . . ?
C6 C7 C8 N4 -87(100) . . . . ?
S4 C7 C8 N4 94(100) . . . . ?
N5 C9 C10 C11 -143(20) . . . . ?
N5 C9 C10 S5 36(21) . . . . ?
Ni2 S5 C10 C11 2.5(6) . . . . ?
Ni2 S5 C10 C9 -177.2(4) . . . . ?
C9 C10 C11 C12 -0.9(10) . . . . ?
S5 C10 C11 C12 179.4(5) . . . . ?
C9 C10 C11 S6 177.2(5) . . . . ?
S5 C10 C11 S6 -2.5(8) . . . . ?
Ni2 S6 C11 C10 1.1(5) . . . . ?
Ni2 S6 C11 C12 179.3(4) . . . . ?
C10 C11 C12 N6 -110(100) . . . . ?
S6 C11 C12 N6 72(100) . . . . ?
N7 C13 C14 C15 168(21) . . . . ?
N7 C13 C14 S7 -11(22) . . . . ?
Ni2 S7 C14 C15 -0.3(6) . . . . ?
Ni2 S7 C14 C13 178.8(4) . . . . ?
C13 C14 C15 C16 -0.4(10) . . . . ?
S7 C14 C15 C16 178.6(5) . . . . ?
C13 C14 C15 S8 -179.2(5) . . . . ?
S7 C14 C15 S8 -0.2(8) . . . . ?
Ni2 S8 C15 C14 0.6(6) . . . . ?
Ni2 S8 C15 C16 -178.3(4) . . . . ?
C14 C15 C16 N8 -168(18) . . . . ?
S8 C15 C16 N8 11(18) . . . . ?
C22 C17 C18 C19 0.9(12) . . . . ?
C17 C18 C19 C20 -2.8(13) . . . . ?
C18 C19 C20 C21 3.1(14) . . . . ?
C19 C20 C21 C22 -1.5(13) . . . . ?
C18 C17 C22 C21 0.6(11) . . . . ?
C18 C17 C22 C23 176.7(7) . . . . ?
C20 C21 C22 C17 -0.3(12) . . . . ?
C20 C21 C22 C23 -176.4(7) . . . . ?
C17 C22 C23 N9 90.7(8) . . . . ?
C21 C22 C23 N9 -93.3(8) . . . . ?
C27 N9 C23 C22 -179.7(6) . . . . ?
C25 N9 C23 C22 60.1(8) . . . . ?
C29 N9 C23 C22 -57.8(7) . . . . ?
C27 N9 C25 C24 -53.9(7) . . . . ?
C29 N9 C25 C24 -176.9(6) . . . . ?
C23 N9 C25 C24 65.4(7) . . . . ?
C25 N9 C27 C26 -171.7(6) . . . . ?
C29 N9 C27 C26 -51.5(8) . . . . ?
C23 N9 C27 C26 67.3(8) . . . . ?
C27 N9 C29 C28 -52.7(8) . . . . ?
C25 N9 C29 C28 68.5(7) . . . . ?
C23 N9 C29 C28 -171.7(6) . . . . ?
C35 C30 C31 C32 0.8(11) . . . . ?
C30 C31 C32 C33 1.4(11) . . . . ?
C31 C32 C33 C34 -2.1(11) . . . . ?
C32 C33 C34 C35 0.7(11) . . . . ?
C33 C34 C35 C30 1.5(10) . . . . ?
C33 C34 C35 C36 176.9(6) . . . . ?
C31 C30 C35 C34 -2.2(10) . . . . ?
C31 C30 C35 C36 -177.5(6) . . . . ?
C34 C35 C36 N10 104.6(7) . . . . ?
C30 C35 C36 N10 -80.2(8) . . . . ?
C40 N10 C36 C35 -173.5(6) . . . . ?
C38 N10 C36 C35 -52.2(8) . . . . ?
C42 N10 C36 C35 65.6(7) . . . . ?
C40 N10 C38 C37 50.3(8) . . . . ?
C42 N10 C38 C37 171.3(6) . . . . ?
C36 N10 C38 C37 -68.3(8) . . . . ?
C38 N10 C40 C39 59.9(8) . . . . ?
C42 N10 C40 C39 -58.4(8) . . . . ?
C36 N10 C40 C39 -179.2(6) . . . . ?
C40 N10 C42 C41 -54.4(8) . . . . ?
C38 N10 C42 C41 -175.6(6) . . . . ?
C36 N10 C42 C41 63.9(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        27.55
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         2.369
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.166
_database_code_depnum_ccdc_archive 'CCDC 1003770'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H22 N Ni S10'
_chemical_formula_weight         643.69

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                   9.6795(9)
_cell_length_b                   11.1962(11)
_cell_length_c                   12.7101(13)
_cell_angle_alpha                85.342(3)
_cell_angle_beta                 74.876(3)
_cell_angle_gamma                85.864(3)
_cell_volume                     1323.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             662
_exptl_absorpt_coefficient_mu    1.533
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_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  'Smart CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28116
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         27.61
_reflns_number_total             6126
_reflns_number_gt                5058
_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)+(0.0391P)²+0.5418P] 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         6126
_refine_ls_number_parameters     283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0853
_refine_ls_wR_factor_gt          0.0786
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_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 0.67975(2) 0.52850(2) 0.14666(2) 0.03566(8) Uani 1 1 d . . .
S1 S 0.66584(8) 0.13209(6) -0.26031(6) 0.06406(19) Uani 1 1 d . . .
S2 S 0.80429(6) 0.31720(5) -0.17601(4) 0.04833(14) Uani 1 1 d . . .
S3 S 0.53070(6) 0.23869(5) -0.04796(5) 0.04973(15) Uani 1 1 d . . .
S4 S 0.52563(5) 0.40441(5) 0.13201(4) 0.04401(13) Uani 1 1 d . . .
S5 S 0.82258(5) 0.48792(5) -0.00871(4) 0.04156(13) Uani 1 1 d . . .
S6 S 0.70316(8) 0.96088(6) 0.52076(5) 0.05974(17) Uani 1 1 d . . .
S7 S 0.83543(6) 0.83180(5) 0.32095(5) 0.05034(15) Uani 1 1 d . . .
S8 S 0.56384(7) 0.76005(6) 0.45686(5) 0.05636(17) Uani 1 1 d . . .
S9 S 0.54457(6) 0.56727(5) 0.30647(5) 0.04909(15) Uani 1 1 d . . .
S10 S 0.83618(6) 0.65411(5) 0.15327(5) 0.04866(15) Uani 1 1 d . . .
N1 N 1.01035(19) 0.26708(15) 0.29767(14) 0.0448(4) Uani 1 1 d . . .
C1 C 0.6653(2) 0.22343(19) -0.16641(17) 0.0438(5) Uani 1 1 d . . .
C2 C 0.7346(2) 0.38345(18) -0.05271(16) 0.0379(4) Uani 1 1 d . . .
C3 C 0.6060(2) 0.34603(18) 0.00868(17) 0.0395(4) Uani 1 1 d . . .
C4 C 0.7010(2) 0.85613(19) 0.43714(17) 0.0444(5) Uani 1 1 d . . .
C5 C 0.7584(2) 0.71727(18) 0.27509(17) 0.0409(5) Uani 1 1 d . . .
C6 C 0.6326(2) 0.68130(19) 0.33968(17) 0.0419(5) Uani 1 1 d . . .
C7 C 0.7103(3) 0.1659(2) 0.2572(2) 0.0572(6) Uani 1 1 d . . .
H7 H 0.6725 0.2008 0.3233 0.069 Uiso 1 1 calc R . .
C8 C 0.6371(3) 0.0793(3) 0.2274(2) 0.0676(7) Uani 1 1 d . . .
H8 H 0.5513 0.0548 0.2740 0.081 Uiso 1 1 calc R . .
C9 C 0.6902(3) 0.0286(2) 0.1293(3) 0.0706(8) Uani 1 1 d . . .
H9 H 0.6411 -0.0307 0.1096 0.085 Uiso 1 1 calc R . .
C10 C 0.8161(3) 0.0658(3) 0.0600(2) 0.0686(7) Uani 1 1 d . . .
H10 H 0.8514 0.0328 -0.0072 0.082 Uiso 1 1 calc R . .
C11 C 0.8903(3) 0.1522(2) 0.0902(2) 0.0579(6) Uani 1 1 d . . .
H11 H 0.9753 0.1771 0.0429 0.069 Uiso 1 1 calc R . .
C12 C 0.8398(2) 0.20229(19) 0.18998(18) 0.0458(5) Uani 1 1 d . . .
C13 C 0.9180(2) 0.3013(2) 0.21812(19) 0.0484(5) Uani 1 1 d . . .
H13A H 0.8477 0.3638 0.2488 0.058 Uiso 1 1 calc R . .
H13B H 0.9789 0.3355 0.1509 0.058 Uiso 1 1 calc R . .
C14 C 1.1920(3) 0.3639(3) 0.3741(2) 0.0681(7) Uani 1 1 d . . .
H14A H 1.1353 0.3537 0.4481 0.102 Uiso 1 1 calc R . .
H14B H 1.2448 0.4350 0.3654 0.102 Uiso 1 1 calc R . .
H14C H 1.2577 0.2955 0.3573 0.102 Uiso 1 1 calc R . .
C15 C 1.0953(3) 0.3756(2) 0.29789(19) 0.0522(6) Uani 1 1 d . . .
H15A H 1.1533 0.3929 0.2243 0.063 Uiso 1 1 calc R . .
H15B H 1.0284 0.4439 0.3170 0.063 Uiso 1 1 calc R . .
C16 C 0.8207(4) 0.3345(3) 0.4667(3) 0.0892(10) Uani 1 1 d . . .
H16A H 0.8772 0.3950 0.4816 0.134 Uiso 1 1 calc R . .
H16B H 0.7596 0.3031 0.5340 0.134 Uiso 1 1 calc R . .
H16C H 0.7630 0.3690 0.4198 0.134 Uiso 1 1 calc R . .
C17 C 0.9181(3) 0.2346(2) 0.41141(19) 0.0612(7) Uani 1 1 d . . .
H17A H 0.8599 0.1693 0.4068 0.073 Uiso 1 1 calc R . .
H17B H 0.9808 0.2051 0.4572 0.073 Uiso 1 1 calc R . .
C18 C 1.2235(3) 0.1769(3) 0.1566(2) 0.0683(7) Uani 1 1 d . . .
H18A H 1.1808 0.2132 0.1008 0.102 Uiso 1 1 calc R . .
H18B H 1.2698 0.1009 0.1346 0.102 Uiso 1 1 calc R . .
H18C H 1.2929 0.2285 0.1675 0.102 Uiso 1 1 calc R . .
C19 C 1.1083(3) 0.1582(2) 0.2622(2) 0.0531(6) Uani 1 1 d . . .
H19A H 1.0502 0.0941 0.2543 0.064 Uiso 1 1 calc R . .
H19B H 1.1544 0.1316 0.3199 0.064 Uiso 1 1 calc R . .


_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 S5 2.1558(6) . ?
Ni1 S10 2.1611(6) . ?
Ni1 S4 2.1625(6) . ?
Ni1 S9 2.1681(6) . ?
S1 C1 1.632(2) . ?
S2 C1 1.739(2) . ?
S2 C2 1.740(2) . ?
S3 C1 1.726(2) . ?
S3 C3 1.7421(19) . ?
S4 C3 1.717(2) . ?
S5 C2 1.7045(19) . ?
S6 C4 1.650(2) . ?
S7 C4 1.721(2) . ?
S7 C5 1.740(2) . ?
S8 C4 1.723(2) . ?
S8 C6 1.746(2) . ?
S9 C6 1.722(2) . ?
S10 C5 1.720(2) . ?
N1 C19 1.513(3) . ?
N1 C15 1.516(3) . ?
N1 C17 1.519(3) . ?
N1 C13 1.526(3) . ?
C2 C3 1.359(3) . ?
C5 C6 1.347(3) . ?
C7 C8 1.373(4) . ?
C7 C12 1.388(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.371(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.374(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.379(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.383(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.502(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.505(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.504(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.515(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?

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
S5 Ni1 S10 85.07(2) . . ?
S5 Ni1 S4 92.73(2) . . ?
S10 Ni1 S4 177.38(2) . . ?
S5 Ni1 S9 177.26(2) . . ?
S10 Ni1 S9 93.38(2) . . ?
S4 Ni1 S9 88.87(2) . . ?
C1 S2 C2 97.56(10) . . ?
C1 S3 C3 98.30(10) . . ?
C3 S4 Ni1 102.29(7) . . ?
C2 S5 Ni1 102.81(7) . . ?
C4 S7 C5 97.49(10) . . ?
C4 S8 C6 97.57(10) . . ?
C6 S9 Ni1 101.37(7) . . ?
C5 S10 Ni1 101.84(7) . . ?
C19 N1 C15 111.28(17) . . ?
C19 N1 C17 106.91(17) . . ?
C15 N1 C17 110.85(18) . . ?
C19 N1 C13 110.65(17) . . ?
C15 N1 C13 106.20(16) . . ?
C17 N1 C13 111.02(18) . . ?
S1 C1 S3 125.01(13) . . ?
S1 C1 S2 122.62(13) . . ?
S3 C1 S2 112.37(12) . . ?
C3 C2 S5 121.11(15) . . ?
C3 C2 S2 116.45(15) . . ?
S5 C2 S2 122.43(12) . . ?
C2 C3 S4 121.04(15) . . ?
C2 C3 S3 115.31(15) . . ?
S4 C3 S3 123.64(12) . . ?
S6 C4 S7 123.40(14) . . ?
S6 C4 S8 123.58(14) . . ?
S7 C4 S8 113.02(12) . . ?
C6 C5 S10 121.38(15) . . ?
C6 C5 S7 116.33(15) . . ?
S10 C5 S7 122.28(12) . . ?
C5 C6 S9 121.79(15) . . ?
C5 C6 S8 115.54(16) . . ?
S9 C6 S8 122.65(13) . . ?
C8 C7 C12 120.9(3) . . ?
C8 C7 H7 119.5 . . ?
C12 C7 H7 119.5 . . ?
C9 C8 C7 120.2(3) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 119.8(2) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C9 C10 C11 120.0(3) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 120.9(2) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C7 118.1(2) . . ?
C11 C12 C13 119.8(2) . . ?
C7 C12 C13 121.9(2) . . ?
C12 C13 N1 116.61(17) . . ?
C12 C13 H13A 108.1 . . ?
N1 C13 H13A 108.1 . . ?
C12 C13 H13B 108.1 . . ?
N1 C13 H13B 108.1 . . ?
H13A C13 H13B 107.3 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C14 C15 N1 115.76(19) . . ?
C14 C15 H15A 108.3 . . ?
N1 C15 H15A 108.3 . . ?
C14 C15 H15B 108.3 . . ?
N1 C15 H15B 108.3 . . ?
H15A C15 H15B 107.4 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C16 C17 N1 115.8(2) . . ?
C16 C17 H17A 108.3 . . ?
N1 C17 H17A 108.3 . . ?
C16 C17 H17B 108.3 . . ?
N1 C17 H17B 108.3 . . ?
H17A C17 H17B 107.4 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C19 C18 115.44(19) . . ?
N1 C19 H19A 108.4 . . ?
C18 C19 H19A 108.4 . . ?
N1 C19 H19B 108.4 . . ?
C18 C19 H19B 108.4 . . ?
H19A C19 H19B 107.5 . . ?

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 S4 C3 0.63(8) . . . . ?
S10 Ni1 S4 C3 33.5(5) . . . . ?
S9 Ni1 S4 C3 -177.14(8) . . . . ?
S10 Ni1 S5 C2 -178.77(8) . . . . ?
S4 Ni1 S5 C2 -0.20(8) . . . . ?
S9 Ni1 S5 C2 125.5(5) . . . . ?
S5 Ni1 S9 C6 59.8(5) . . . . ?
S10 Ni1 S9 C6 4.26(8) . . . . ?
S4 Ni1 S9 C6 -174.40(8) . . . . ?
S5 Ni1 S10 C5 178.71(8) . . . . ?
S4 Ni1 S10 C5 145.7(5) . . . . ?
S9 Ni1 S10 C5 -3.56(8) . . . . ?
C3 S3 C1 S1 178.99(15) . . . . ?
C3 S3 C1 S2 -0.85(14) . . . . ?
C2 S2 C1 S1 -179.41(14) . . . . ?
C2 S2 C1 S3 0.44(14) . . . . ?
Ni1 S5 C2 C3 -0.46(19) . . . . ?
Ni1 S5 C2 S2 -179.28(11) . . . . ?
C1 S2 C2 C3 0.32(19) . . . . ?
C1 S2 C2 S5 179.19(13) . . . . ?
S5 C2 C3 S4 1.1(3) . . . . ?
S2 C2 C3 S4 -179.98(11) . . . . ?
S5 C2 C3 S3 -179.85(11) . . . . ?
S2 C2 C3 S3 -1.0(2) . . . . ?
Ni1 S4 C3 C2 -1.13(19) . . . . ?
Ni1 S4 C3 S3 179.95(11) . . . . ?
C1 S3 C3 C2 1.11(19) . . . . ?
C1 S3 C3 S4 -179.91(14) . . . . ?
C5 S7 C4 S6 -177.92(15) . . . . ?
C5 S7 C4 S8 1.95(14) . . . . ?
C6 S8 C4 S6 178.93(15) . . . . ?
C6 S8 C4 S7 -0.94(14) . . . . ?
Ni1 S10 C5 C6 1.8(2) . . . . ?
Ni1 S10 C5 S7 -177.25(12) . . . . ?
C4 S7 C5 C6 -2.7(2) . . . . ?
C4 S7 C5 S10 176.46(14) . . . . ?
S10 C5 C6 S9 1.9(3) . . . . ?
S7 C5 C6 S9 -178.96(12) . . . . ?
S10 C5 C6 S8 -176.73(12) . . . . ?
S7 C5 C6 S8 2.4(2) . . . . ?
Ni1 S9 C6 C5 -4.5(2) . . . . ?
Ni1 S9 C6 S8 174.08(12) . . . . ?
C4 S8 C6 C5 -0.9(2) . . . . ?
C4 S8 C6 S9 -179.51(14) . . . . ?
C12 C7 C8 C9 -1.2(4) . . . . ?
C7 C8 C9 C10 -0.7(4) . . . . ?
C8 C9 C10 C11 1.3(4) . . . . ?
C9 C10 C11 C12 0.1(4) . . . . ?
C10 C11 C12 C7 -2.0(4) . . . . ?
C10 C11 C12 C13 -176.4(2) . . . . ?
C8 C7 C12 C11 2.5(4) . . . . ?
C8 C7 C12 C13 176.8(2) . . . . ?
C11 C12 C13 N1 -103.5(2) . . . . ?
C7 C12 C13 N1 82.3(3) . . . . ?
C19 N1 C13 C12 50.0(3) . . . . ?
C15 N1 C13 C12 170.9(2) . . . . ?
C17 N1 C13 C12 -68.5(3) . . . . ?
C19 N1 C15 C14 -61.3(3) . . . . ?
C17 N1 C15 C14 57.5(3) . . . . ?
C13 N1 C15 C14 178.2(2) . . . . ?
C19 N1 C17 C16 175.0(2) . . . . ?
C15 N1 C17 C16 53.5(3) . . . . ?
C13 N1 C17 C16 -64.3(3) . . . . ?
C15 N1 C19 C18 -51.0(3) . . . . ?
C17 N1 C19 C18 -172.2(2) . . . . ?
C13 N1 C19 C18 66.8(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.61
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.078
_database_code_depnum_ccdc_archive 'CCDC 1003771'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H22 N3 Ni S7'
_chemical_formula_weight         587.59

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           orthorhombic
_symmetry_space_group_name_H-M   P212121

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

_cell_length_a                   7.9725(10)
_cell_length_b                   14.7293(17)
_cell_length_c                   44.097(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5178.3(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2424
_exptl_absorpt_coefficient_mu    1.328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.378
_exptl_absorpt_correction_T_max  0.430
_exptl_absorpt_process_details   ?

_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  'Smart CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            78307
_diffrn_reflns_av_R_equivalents  0.1608
_diffrn_reflns_av_sigmaI/netI    0.1898
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         27.48
_reflns_number_total             11801
_reflns_number_gt                5132
_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)+(0.0297P)²+0.0000P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.009(13)
_refine_ls_number_reflns         11801
_refine_ls_number_parameters     566
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2155
_refine_ls_R_factor_gt           0.0612
_refine_ls_wR_factor_ref         0.0915
_refine_ls_wR_factor_gt          0.0697
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_restrained_S_all      0.963
_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 0.86794(9) 0.85877(4) 0.127889(14) 0.0586(2) Uani 1 1 d . . .
Ni2 Ni 0.28520(8) 0.77035(4) 0.122639(13) 0.05266(19) Uani 1 1 d . . .
S1 S 1.1445(3) 1.21417(10) 0.03132(4) 0.1187(7) Uani 1 1 d . . .
S2 S 1.0964(2) 1.13631(9) 0.09314(3) 0.0790(5) Uani 1 1 d . . .
S3 S 1.0171(2) 1.02828(9) 0.04086(3) 0.0779(5) Uani 1 1 d . . .
S4 S 0.8978(2) 0.87175(9) 0.07942(3) 0.0711(5) Uani 1 1 d . . .
S5 S 0.9820(2) 0.99072(9) 0.13636(3) 0.0726(5) Uani 1 1 d . . .
S6 S 0.83194(19) 0.84408(9) 0.17593(3) 0.0665(4) Uani 1 1 d . . .
S7 S 0.75489(18) 0.72979(8) 0.11824(3) 0.0607(4) Uani 1 1 d . . .
S8 S 0.6093(2) 1.12848(11) 0.03242(4) 0.0983(6) Uani 1 1 d . . .
S9 S 0.5348(2) 1.04748(9) 0.09258(3) 0.0730(5) Uani 1 1 d . . .
S10 S 0.4540(2) 0.94662(10) 0.03870(3) 0.0760(5) Uani 1 1 d . . .
S11 S 0.3063(2) 0.79194(8) 0.07435(3) 0.0665(5) Uani 1 1 d . . .
S12 S 0.39048(19) 0.90249(8) 0.13319(3) 0.0620(4) Uani 1 1 d . . .
S13 S 0.26535(18) 0.75167(8) 0.17061(3) 0.0601(4) Uani 1 1 d . . .
S14 S 0.18579(19) 0.63706(8) 0.11329(3) 0.0610(4) Uani 1 1 d . . .
N1 N 0.6374(6) 0.4229(2) 0.07300(9) 0.0595(12) Uani 1 1 d . . .
N2 N 0.7151(6) 0.3726(3) 0.23457(8) 0.0598(12) Uani 1 1 d . . .
N3 N 0.5562(6) 0.5342(3) 0.15706(9) 0.0702(15) Uani 1 1 d . . .
N4 N 0.6597(7) 0.6791(3) 0.23155(10) 0.0835(17) Uani 1 1 d . . .
N5 N 0.0338(7) 0.4313(3) 0.15371(11) 0.0899(17) Uani 1 1 d . . .
N6 N 0.1324(7) 0.5863(3) 0.22823(11) 0.0902(17) Uani 1 1 d . . .
C1 C 1.0882(7) 1.1307(3) 0.05373(12) 0.0780(18) Uani 1 1 d . . .
C2 C 1.0138(6) 1.0281(3) 0.10040(12) 0.0608(15) Uani 1 1 d . . .
C3 C 0.9786(7) 0.9781(3) 0.07556(11) 0.0594(15) Uani 1 1 d . . .
C4 C 0.7382(6) 0.7394(3) 0.17861(11) 0.0546(14) Uani 1 1 d . . .
C5 C 0.7045(6) 0.6899(3) 0.15346(11) 0.0508(14) Uani 1 1 d . . .
C6 C 0.6234(8) 0.6039(4) 0.15579(11) 0.0579(16) Uani 1 1 d . . .
C7 C 0.6946(7) 0.7059(3) 0.20791(13) 0.0636(17) Uani 1 1 d . . .
C8 C 0.5362(7) 1.0463(3) 0.05357(12) 0.0700(17) Uani 1 1 d . . .
C9 C 0.4362(6) 0.9435(3) 0.09831(11) 0.0560(15) Uani 1 1 d . . .
C10 C 0.4006(7) 0.8950(3) 0.07259(11) 0.0526(14) Uani 1 1 d . . .
C11 C 0.1830(6) 0.6445(3) 0.17377(11) 0.0510(13) Uani 1 1 d . . .
C12 C 0.1455(6) 0.5937(3) 0.14896(11) 0.0531(14) Uani 1 1 d . . .
C13 C 0.0837(7) 0.5030(4) 0.15154(12) 0.0636(16) Uani 1 1 d . . .
C14 C 0.1534(7) 0.6109(3) 0.20400(13) 0.0607(16) Uani 1 1 d . . .
C15 C 0.6290(10) 0.6234(4) 0.03049(17) 0.103(2) Uani 1 1 d . . .
H15 H 0.7418 0.6301 0.0354 0.123 Uiso 1 1 calc R . .
C16 C 0.5649(14) 0.6676(6) 0.0054(2) 0.123(4) Uani 1 1 d . . .
H16 H 0.6344 0.7014 -0.0072 0.148 Uiso 1 1 calc R . .
C17 C 0.3980(17) 0.6605(6) -0.00039(19) 0.126(4) Uani 1 1 d . . .
H17 H 0.3533 0.6917 -0.0169 0.151 Uiso 1 1 calc R . .
C18 C 0.2960(11) 0.6102(5) 0.01684(17) 0.105(3) Uani 1 1 d . . .
H18 H 0.1827 0.6055 0.0120 0.126 Uiso 1 1 calc R . .
C19 C 0.3593(10) 0.5656(3) 0.04165(13) 0.0745(18) Uani 1 1 d . . .
H19 H 0.2879 0.5324 0.0541 0.089 Uiso 1 1 calc R . .
C20 C 0.5288(9) 0.5698(4) 0.04822(11) 0.0588(16) Uani 1 1 d . . .
C21 C 0.5969(7) 0.5242(3) 0.07586(11) 0.0617(15) Uani 1 1 d . . .
H21A H 0.5161 0.5316 0.0921 0.074 Uiso 1 1 calc R . .
H21B H 0.6985 0.5556 0.0819 0.074 Uiso 1 1 calc R . .
C22 C 0.4778(8) 0.3684(3) 0.06730(13) 0.0799(19) Uani 1 1 d . . .
H22A H 0.5081 0.3055 0.0638 0.096 Uiso 1 1 calc R . .
H22B H 0.4244 0.3910 0.0490 0.096 Uiso 1 1 calc R . .
C23 C 0.3510(8) 0.3725(4) 0.09351(15) 0.116(2) Uani 1 1 d . . .
H23A H 0.3977 0.3433 0.1111 0.174 Uiso 1 1 calc R . .
H23B H 0.2497 0.3419 0.0877 0.174 Uiso 1 1 calc R . .
H23C H 0.3263 0.4347 0.0982 0.174 Uiso 1 1 calc R . .
C24 C 0.7537(8) 0.4071(4) 0.04577(12) 0.089(2) Uani 1 1 d . . .
H24A H 0.7624 0.3422 0.0423 0.106 Uiso 1 1 calc R . .
H24B H 0.7022 0.4338 0.0279 0.106 Uiso 1 1 calc R . .
C25 C 0.9274(9) 0.4451(5) 0.04899(16) 0.145(3) Uani 1 1 d . . .
H25A H 0.9208 0.5090 0.0531 0.217 Uiso 1 1 calc R . .
H25B H 0.9886 0.4354 0.0305 0.217 Uiso 1 1 calc R . .
H25C H 0.9839 0.4152 0.0654 0.217 Uiso 1 1 calc R . .
C26 C 0.7205(8) 0.3953(4) 0.10226(11) 0.0852(19) Uani 1 1 d . . .
H26A H 0.6469 0.4111 0.1190 0.102 Uiso 1 1 calc R . .
H26B H 0.8231 0.4300 0.1046 0.102 Uiso 1 1 calc R . .
C27 C 0.7630(9) 0.2945(4) 0.10449(13) 0.134(3) Uani 1 1 d . . .
H27A H 0.6614 0.2599 0.1061 0.201 Uiso 1 1 calc R . .
H27B H 0.8314 0.2841 0.1221 0.201 Uiso 1 1 calc R . .
H27C H 0.8231 0.2761 0.0867 0.201 Uiso 1 1 calc R . .
C28 C 0.4189(10) 0.2960(5) 0.18218(13) 0.089(2) Uani 1 1 d . . .
H28 H 0.3685 0.3523 0.1850 0.107 Uiso 1 1 calc R . .
C29 C 0.3261(9) 0.2263(6) 0.17093(13) 0.100(2) Uani 1 1 d . . .
H29 H 0.2146 0.2353 0.1655 0.120 Uiso 1 1 calc R . .
C30 C 0.3988(12) 0.1426(6) 0.16766(14) 0.105(2) Uani 1 1 d . . .
H30 H 0.3347 0.0942 0.1607 0.126 Uiso 1 1 calc R . .
C31 C 0.5630(13) 0.1291(5) 0.17446(15) 0.113(3) Uani 1 1 d . . .
H31 H 0.6105 0.0720 0.1719 0.135 Uiso 1 1 calc R . .
C32 C 0.6613(9) 0.2008(5) 0.18531(13) 0.093(2) Uani 1 1 d . . .
H32 H 0.7743 0.1921 0.1896 0.112 Uiso 1 1 calc R . .
C33 C 0.5868(9) 0.2854(4) 0.18957(12) 0.0646(16) Uani 1 1 d . . .
C34 C 0.6851(7) 0.3660(4) 0.20060(10) 0.0721(17) Uani 1 1 d . . .
H34A H 0.6268 0.4206 0.1942 0.087 Uiso 1 1 calc R . .
H34B H 0.7933 0.3656 0.1905 0.087 Uiso 1 1 calc R . .
C35 C 0.5530(8) 0.3663(4) 0.25198(12) 0.0795(18) Uani 1 1 d . . .
H35A H 0.5791 0.3607 0.2734 0.095 Uiso 1 1 calc R . .
H35B H 0.4952 0.3113 0.2459 0.095 Uiso 1 1 calc R . .
C36 C 0.4340(8) 0.4464(4) 0.24780(15) 0.120(3) Uani 1 1 d . . .
H36A H 0.4798 0.4990 0.2576 0.179 Uiso 1 1 calc R . .
H36B H 0.3271 0.4321 0.2566 0.179 Uiso 1 1 calc R . .
H36C H 0.4202 0.4586 0.2266 0.179 Uiso 1 1 calc R . .
C37 C 0.8037(8) 0.4621(3) 0.24077(12) 0.0827(18) Uani 1 1 d . . .
H37A H 0.9080 0.4628 0.2295 0.099 Uiso 1 1 calc R . .
H37B H 0.7342 0.5109 0.2330 0.099 Uiso 1 1 calc R . .
C38 C 0.8427(8) 0.4813(4) 0.27377(13) 0.108(2) Uani 1 1 d . . .
H38A H 0.7411 0.4788 0.2854 0.163 Uiso 1 1 calc R . .
H38B H 0.8916 0.5406 0.2756 0.163 Uiso 1 1 calc R . .
H38C H 0.9202 0.4367 0.2812 0.163 Uiso 1 1 calc R . .
C39 C 0.8234(8) 0.2943(4) 0.24523(12) 0.082(2) Uani 1 1 d . . .
H39A H 0.7663 0.2379 0.2404 0.098 Uiso 1 1 calc R . .
H39B H 0.8334 0.2977 0.2671 0.098 Uiso 1 1 calc R . .
C40 C 0.9991(9) 0.2908(4) 0.23167(15) 0.126(3) Uani 1 1 d . . .
H40A H 0.9917 0.2933 0.2100 0.189 Uiso 1 1 calc R . .
H40B H 1.0530 0.2353 0.2376 0.189 Uiso 1 1 calc R . .
H40C H 1.0633 0.3415 0.2389 0.189 Uiso 1 1 calc R . .


_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 S7 2.1453(14) . ?
Ni1 S6 2.1487(14) . ?
Ni1 S4 2.1593(15) . ?
Ni1 S5 2.1781(15) . ?
Ni2 S13 2.1391(14) . ?
Ni2 S14 2.1569(14) . ?
Ni2 S11 2.1595(14) . ?
Ni2 S12 2.1700(15) . ?
S1 C1 1.640(5) . ?
S2 C1 1.741(5) . ?
S2 C2 1.753(5) . ?
S3 C1 1.709(5) . ?
S3 C3 1.727(5) . ?
S4 C3 1.702(5) . ?
S5 C2 1.698(5) . ?
S6 C4 1.718(5) . ?
S7 C5 1.708(5) . ?
S8 C8 1.636(5) . ?
S9 C8 1.721(5) . ?
S9 C9 1.739(5) . ?
S10 C10 1.730(5) . ?
S10 C8 1.736(5) . ?
S11 C10 1.695(5) . ?
S12 C9 1.692(5) . ?
S13 C11 1.716(5) . ?
S14 C12 1.728(5) . ?
N1 C26 1.507(5) . ?
N1 C22 1.525(6) . ?
N1 C21 1.531(5) . ?
N1 C24 1.535(6) . ?
N2 C35 1.506(7) . ?
N2 C39 1.515(6) . ?
N2 C34 1.520(5) . ?
N2 C37 1.520(6) . ?
N3 C6 1.158(6) . ?
N4 C7 1.149(6) . ?
N5 C13 1.133(6) . ?
N6 C14 1.140(6) . ?
C2 C3 1.350(6) . ?
C4 C5 1.354(6) . ?
C4 C7 1.425(6) . ?
C5 C6 1.427(7) . ?
C9 C10 1.371(6) . ?
C11 C12 1.358(6) . ?
C11 C14 1.441(7) . ?
C12 C13 1.429(7) . ?
C15 C20 1.368(7) . ?
C15 C16 1.382(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.359(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.337(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.373(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.383(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.495(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.537(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.500(8) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.526(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.360(7) . ?
C28 C33 1.386(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.370(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.358(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.399(9) . ?
C31 H31 0.9300 . ?
C32 C33 1.393(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.504(7) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.525(7) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.515(6) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.524(8) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 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
S7 Ni1 S6 92.88(5) . . ?
S7 Ni1 S4 85.90(5) . . ?
S6 Ni1 S4 178.48(7) . . ?
S7 Ni1 S5 178.41(6) . . ?
S6 Ni1 S5 88.66(6) . . ?
S4 Ni1 S5 92.56(6) . . ?
S13 Ni2 S14 92.57(5) . . ?
S13 Ni2 S11 178.90(6) . . ?
S14 Ni2 S11 88.52(5) . . ?
S13 Ni2 S12 86.10(5) . . ?
S14 Ni2 S12 178.11(6) . . ?
S11 Ni2 S12 92.82(5) . . ?
C1 S2 C2 97.2(3) . . ?
C1 S3 C3 98.2(3) . . ?
C3 S4 Ni1 102.83(18) . . ?
C2 S5 Ni1 101.07(19) . . ?
C4 S6 Ni1 102.50(17) . . ?
C5 S7 Ni1 102.88(18) . . ?
C8 S9 C9 98.0(2) . . ?
C10 S10 C8 98.0(2) . . ?
C10 S11 Ni2 102.21(17) . . ?
C9 S12 Ni2 102.06(17) . . ?
C11 S13 Ni2 103.12(18) . . ?
C12 S14 Ni2 103.32(19) . . ?
C26 N1 C22 111.4(4) . . ?
C26 N1 C21 106.6(4) . . ?
C22 N1 C21 110.5(4) . . ?
C26 N1 C24 111.3(4) . . ?
C22 N1 C24 107.1(4) . . ?
C21 N1 C24 109.9(4) . . ?
C35 N2 C39 106.5(4) . . ?
C35 N2 C34 111.3(4) . . ?
C39 N2 C34 110.3(4) . . ?
C35 N2 C37 111.1(4) . . ?
C39 N2 C37 109.9(4) . . ?
C34 N2 C37 107.8(4) . . ?
S1 C1 S3 123.5(3) . . ?
S1 C1 S2 123.7(3) . . ?
S3 C1 S2 112.7(3) . . ?
C3 C2 S5 123.3(4) . . ?
C3 C2 S2 115.2(4) . . ?
S5 C2 S2 121.5(3) . . ?
C2 C3 S4 120.0(4) . . ?
C2 C3 S3 116.7(4) . . ?
S4 C3 S3 123.3(3) . . ?
C5 C4 C7 120.5(5) . . ?
C5 C4 S6 120.9(4) . . ?
C7 C4 S6 118.6(4) . . ?
C4 C5 C6 120.6(4) . . ?
C4 C5 S7 120.9(4) . . ?
C6 C5 S7 118.5(4) . . ?
N3 C6 C5 178.5(6) . . ?
N4 C7 C4 179.9(8) . . ?
S8 C8 S9 124.4(3) . . ?
S8 C8 S10 123.0(3) . . ?
S9 C8 S10 112.6(3) . . ?
C10 C9 S12 121.4(4) . . ?
C10 C9 S9 115.7(4) . . ?
S12 C9 S9 122.9(3) . . ?
C9 C10 S11 121.4(4) . . ?
C9 C10 S10 115.7(4) . . ?
S11 C10 S10 122.8(3) . . ?
C12 C11 C14 121.4(5) . . ?
C12 C11 S13 121.7(4) . . ?
C14 C11 S13 117.0(4) . . ?
C11 C12 C13 121.8(5) . . ?
C11 C12 S14 119.3(4) . . ?
C13 C12 S14 118.8(4) . . ?
N5 C13 C12 179.5(8) . . ?
N6 C14 C11 178.1(6) . . ?
C20 C15 C16 120.9(8) . . ?
C20 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C17 C16 C15 118.4(10) . . ?
C17 C16 H16 120.8 . . ?
C15 C16 H16 120.8 . . ?
C18 C17 C16 122.1(11) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C17 C18 C19 119.6(9) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C20 120.3(7) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C15 C20 C19 118.5(6) . . ?
C15 C20 C21 120.9(7) . . ?
C19 C20 C21 120.3(6) . . ?
C20 C21 N1 116.6(4) . . ?
C20 C21 H21A 108.1 . . ?
N1 C21 H21A 108.1 . . ?
C20 C21 H21B 108.1 . . ?
N1 C21 H21B 108.1 . . ?
H21A C21 H21B 107.3 . . ?
N1 C22 C23 113.8(4) . . ?
N1 C22 H22A 108.8 . . ?
C23 C22 H22A 108.8 . . ?
N1 C22 H22B 108.8 . . ?
C23 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 N1 115.3(5) . . ?
C25 C24 H24A 108.5 . . ?
N1 C24 H24A 108.5 . . ?
C25 C24 H24B 108.5 . . ?
N1 C24 H24B 108.5 . . ?
H24A C24 H24B 107.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 C27 114.6(4) . . ?
N1 C26 H26A 108.6 . . ?
C27 C26 H26A 108.6 . . ?
N1 C26 H26B 108.6 . . ?
C27 C26 H26B 108.6 . . ?
H26A C26 H26B 107.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 121.7(6) . . ?
C29 C28 H28 119.2 . . ?
C33 C28 H28 119.2 . . ?
C28 C29 C30 119.2(7) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C31 C30 C29 121.1(8) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C30 C31 C32 120.3(8) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C33 C32 C31 118.9(7) . . ?
C33 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
C28 C33 C32 118.8(6) . . ?
C28 C33 C34 119.3(6) . . ?
C32 C33 C34 121.9(7) . . ?
C33 C34 N2 116.8(4) . . ?
C33 C34 H34A 108.1 . . ?
N2 C34 H34A 108.1 . . ?
C33 C34 H34B 108.1 . . ?
N2 C34 H34B 108.1 . . ?
H34A C34 H34B 107.3 . . ?
N2 C35 C36 115.2(5) . . ?
N2 C35 H35A 108.5 . . ?
C36 C35 H35A 108.5 . . ?
N2 C35 H35B 108.5 . . ?
C36 C35 H35B 108.5 . . ?
H35A C35 H35B 107.5 . . ?
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 . . ?
C38 C37 N2 115.5(4) . . ?
C38 C37 H37A 108.4 . . ?
N2 C37 H37A 108.4 . . ?
C38 C37 H37B 108.4 . . ?
N2 C37 H37B 108.4 . . ?
H37A C37 H37B 107.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N2 C39 C40 115.3(5) . . ?
N2 C39 H39A 108.4 . . ?
C40 C39 H39A 108.4 . . ?
N2 C39 H39B 108.4 . . ?
C40 C39 H39B 108.4 . . ?
H39A C39 H39B 107.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
S7 Ni1 S4 C3 175.83(19) . . . . ?
S6 Ni1 S4 C3 139(2) . . . . ?
S5 Ni1 S4 C3 -3.8(2) . . . . ?
S7 Ni1 S5 C2 -11(2) . . . . ?
S6 Ni1 S5 C2 -175.39(19) . . . . ?
S4 Ni1 S5 C2 3.71(19) . . . . ?
S7 Ni1 S6 C4 0.74(18) . . . . ?
S4 Ni1 S6 C4 37(2) . . . . ?
S5 Ni1 S6 C4 -179.69(18) . . . . ?
S6 Ni1 S7 C5 -0.62(18) . . . . ?
S4 Ni1 S7 C5 -179.72(19) . . . . ?
S5 Ni1 S7 C5 -165(2) . . . . ?
S13 Ni2 S11 C10 15(4) . . . . ?
S14 Ni2 S11 C10 -175.78(19) . . . . ?
S12 Ni2 S11 C10 2.89(19) . . . . ?
S13 Ni2 S12 C9 177.69(18) . . . . ?
S14 Ni2 S12 C9 132(2) . . . . ?
S11 Ni2 S12 C9 -2.54(18) . . . . ?
S14 Ni2 S13 C11 -0.28(17) . . . . ?
S11 Ni2 S13 C11 169(4) . . . . ?
S12 Ni2 S13 C11 -178.94(17) . . . . ?
S13 Ni2 S14 C12 0.83(18) . . . . ?
S11 Ni2 S14 C12 -178.98(18) . . . . ?
S12 Ni2 S14 C12 46(2) . . . . ?
C3 S3 C1 S1 -178.5(4) . . . . ?
C3 S3 C1 S2 2.0(4) . . . . ?
C2 S2 C1 S1 178.2(4) . . . . ?
C2 S2 C1 S3 -2.4(4) . . . . ?
Ni1 S5 C2 C3 -3.0(5) . . . . ?
Ni1 S5 C2 S2 177.0(3) . . . . ?
C1 S2 C2 C3 2.0(5) . . . . ?
C1 S2 C2 S5 -178.1(3) . . . . ?
S5 C2 C3 S4 0.0(7) . . . . ?
S2 C2 C3 S4 180.0(3) . . . . ?
S5 C2 C3 S3 179.2(3) . . . . ?
S2 C2 C3 S3 -0.9(6) . . . . ?
Ni1 S4 C3 C2 3.0(5) . . . . ?
Ni1 S4 C3 S3 -176.1(3) . . . . ?
C1 S3 C3 C2 -0.7(5) . . . . ?
C1 S3 C3 S4 178.4(4) . . . . ?
Ni1 S6 C4 C5 -0.8(5) . . . . ?
Ni1 S6 C4 C7 -180.0(4) . . . . ?
C7 C4 C5 C6 0.6(8) . . . . ?
S6 C4 C5 C6 -178.6(4) . . . . ?
C7 C4 C5 S7 179.5(4) . . . . ?
S6 C4 C5 S7 0.3(6) . . . . ?
Ni1 S7 C5 C4 0.3(5) . . . . ?
Ni1 S7 C5 C6 179.3(4) . . . . ?
C4 C5 C6 N3 154(28) . . . . ?
S7 C5 C6 N3 -25(28) . . . . ?
C5 C4 C7 N4 160(100) . . . . ?
S6 C4 C7 N4 -21(100) . . . . ?
C9 S9 C8 S8 178.2(4) . . . . ?
C9 S9 C8 S10 -2.8(3) . . . . ?
C10 S10 C8 S8 -179.0(4) . . . . ?
C10 S10 C8 S9 2.0(4) . . . . ?
Ni2 S12 C9 C10 1.5(4) . . . . ?
Ni2 S12 C9 S9 -176.9(3) . . . . ?
C8 S9 C9 C10 2.8(4) . . . . ?
C8 S9 C9 S12 -178.7(3) . . . . ?
S12 C9 C10 S11 0.9(6) . . . . ?
S9 C9 C10 S11 179.4(3) . . . . ?
S12 C9 C10 S10 179.7(3) . . . . ?
S9 C9 C10 S10 -1.8(5) . . . . ?
Ni2 S11 C10 C9 -2.8(5) . . . . ?
Ni2 S11 C10 S10 178.5(3) . . . . ?
C8 S10 C10 C9 -0.1(5) . . . . ?
C8 S10 C10 S11 178.6(3) . . . . ?
Ni2 S13 C11 C12 -0.6(4) . . . . ?
Ni2 S13 C11 C14 -179.9(4) . . . . ?
C14 C11 C12 C13 -3.5(8) . . . . ?
S13 C11 C12 C13 177.3(4) . . . . ?
C14 C11 C12 S14 -179.3(4) . . . . ?
S13 C11 C12 S14 1.4(6) . . . . ?
Ni2 S14 C12 C11 -1.4(4) . . . . ?
Ni2 S14 C12 C13 -177.4(4) . . . . ?
C11 C12 C13 N5 55(88) . . . . ?
S14 C12 C13 N5 -129(87) . . . . ?
C12 C11 C14 N6 170(21) . . . . ?
S13 C11 C14 N6 -11(21) . . . . ?
C20 C15 C16 C17 3.4(11) . . . . ?
C15 C16 C17 C18 -2.0(14) . . . . ?
C16 C17 C18 C19 1.5(12) . . . . ?
C17 C18 C19 C20 -2.3(9) . . . . ?
C16 C15 C20 C19 -4.2(9) . . . . ?
C16 C15 C20 C21 -178.2(6) . . . . ?
C18 C19 C20 C15 3.6(8) . . . . ?
C18 C19 C20 C21 177.7(4) . . . . ?
C15 C20 C21 N1 -102.1(6) . . . . ?
C19 C20 C21 N1 83.9(6) . . . . ?
C26 N1 C21 C20 174.0(5) . . . . ?
C22 N1 C21 C20 -64.7(6) . . . . ?
C24 N1 C21 C20 53.3(6) . . . . ?
C26 N1 C22 C23 54.7(6) . . . . ?
C21 N1 C22 C23 -63.6(6) . . . . ?
C24 N1 C22 C23 176.7(5) . . . . ?
C26 N1 C24 C25 -50.1(7) . . . . ?
C22 N1 C24 C25 -172.1(5) . . . . ?
C21 N1 C24 C25 67.8(6) . . . . ?
C22 N1 C26 C27 56.4(6) . . . . ?
C21 N1 C26 C27 177.1(5) . . . . ?
C24 N1 C26 C27 -63.1(7) . . . . ?
C33 C28 C29 C30 2.0(10) . . . . ?
C28 C29 C30 C31 -2.3(11) . . . . ?
C29 C30 C31 C32 0.7(11) . . . . ?
C30 C31 C32 C33 1.3(10) . . . . ?
C29 C28 C33 C32 -0.1(9) . . . . ?
C29 C28 C33 C34 177.3(5) . . . . ?
C31 C32 C33 C28 -1.6(9) . . . . ?
C31 C32 C33 C34 -178.8(5) . . . . ?
C28 C33 C34 N2 101.6(6) . . . . ?
C32 C33 C34 N2 -81.2(7) . . . . ?
C35 N2 C34 C33 -53.6(6) . . . . ?
C39 N2 C34 C33 64.5(6) . . . . ?
C37 N2 C34 C33 -175.6(5) . . . . ?
C39 N2 C35 C36 172.2(5) . . . . ?
C34 N2 C35 C36 -67.5(6) . . . . ?
C37 N2 C35 C36 52.6(6) . . . . ?
C35 N2 C37 C38 57.2(6) . . . . ?
C39 N2 C37 C38 -60.4(6) . . . . ?
C34 N2 C37 C38 179.3(5) . . . . ?
C35 N2 C39 C40 -176.7(5) . . . . ?
C34 N2 C39 C40 62.4(6) . . . . ?
C37 N2 C39 C40 -56.3(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.058
_database_code_depnum_ccdc_archive 'CCDC 1003772'
