# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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
#  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_tmc2ph
#TrackingRef '19677_web_deposit_cif_file_0_MasahiroSaeki_1366463249.C2Ph.cif'




_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         ?

_chemical_formula_sum            'C17 H18 N Ni S10'

_chemical_formula_weight         615.63



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'
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           Orthorhombic

_symmetry_space_group_name_H-M   P2(1)2(1)2(1)



loop_

_symmetry_equiv_pos_as_xyz




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



_cell_length_a                   7.9600(4)

_cell_length_b                   13.4856(7)

_cell_length_c                   45.063(2)

_cell_angle_alpha                90.00

_cell_angle_beta                 90.00

_cell_angle_gamma                90.00

_cell_volume                     4837.3(4)

_cell_formula_units_Z            8

_cell_measurement_temperature    173

_cell_measurement_reflns_used    9958

_cell_measurement_theta_min      2.36

_cell_measurement_theta_max      27.57



_exptl_crystal_description       plate

_exptl_crystal_colour            black

_exptl_crystal_size_max          0.49

_exptl_crystal_size_mid          0.06

_exptl_crystal_size_min          0.04

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.691

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             2520

_exptl_absorpt_coefficient_mu    1.673

_exptl_absorpt_correction_type   analytical

_exptl_absorpt_correction_T_min  0.4938

_exptl_absorpt_correction_T_max  0.9438

_exptl_absorpt_process_details   
;
XPREP; Bruker AXS2000
;

_exptl_special_details           
;

?

;

_diffrn_ambient_temperature      173

_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  'Bruker APEX-II CCD'

_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.333

_diffrn_standards_number         0

_diffrn_standards_interval_count ?

_diffrn_standards_interval_time  ?

_diffrn_standards_decay_%        ?

_diffrn_reflns_number            27881

_diffrn_reflns_av_R_equivalents  0.0301

_diffrn_reflns_av_sigmaI/netI    0.0354

_diffrn_reflns_limit_h_min       -10

_diffrn_reflns_limit_h_max       10

_diffrn_reflns_limit_k_min       -17

_diffrn_reflns_limit_k_max       16

_diffrn_reflns_limit_l_min       -58

_diffrn_reflns_limit_l_max       24

_diffrn_reflns_theta_min         1.58

_diffrn_reflns_theta_max         27.57

_reflns_number_total             11137

_reflns_number_gt                10130

_reflns_threshold_expression     >2sigma(I)



_computing_data_collection       'Bruker APEX2'

_computing_cell_refinement       'Bruker SAINT'

_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)+(0.0414P)²+3.4985P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'

_refine_ls_abs_structure_Flack   0.591(10)

_refine_ls_number_reflns         11137

_refine_ls_number_parameters     529

_refine_ls_number_restraints     0

_refine_ls_R_factor_all          0.0411

_refine_ls_R_factor_gt           0.0348

_refine_ls_wR_factor_ref         0.0829

_refine_ls_wR_factor_gt          0.0798

_refine_ls_goodness_of_fit_ref   1.003

_refine_ls_restrained_S_all      1.003

_refine_ls_shift/su_max          0.002

_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






























































































C1 C 0.4211(4) 0.6374(2) 0.17686(7) 0.0233(6) Uani 1 1 d . . .
C2 C 0.5277(4) 0.6959(2) 0.19273(7) 0.0242(6) Uani 1 1 d . . .
C3 C 0.4245(4) 0.5621(2) 0.23020(7) 0.0269(7) Uani 1 1 d . . .
C4 C 0.5174(4) 0.8882(2) 0.07082(7) 0.0258(7) Uani 1 1 d . . .
C5 C 0.6114(4) 0.9513(2) 0.08719(7) 0.0251(6) Uani 1 1 d . . .
C6 C 0.5775(4) 1.0382(3) 0.03589(7) 0.0302(7) Uani 1 1 d . . .
C7 C 0.4672(4) 0.8177(2) 0.91743(7) 0.0264(7) Uani 1 1 d . . .
C8 C 0.5647(4) 0.8889(2) 0.92987(7) 0.0248(6) Uani 1 1 d . . .
C9 C 0.5365(5) 0.7518(3) 0.97030(8) 0.0333(8) Uani 1 1 d . . .
C10 C 0.4272(4) 1.0575(3) 0.80757(7) 0.0305(7) Uani 1 1 d . . .
C11 C 0.5298(4) 1.1256(2) 0.82013(7) 0.0298(7) Uani 1 1 d . . .
C12 C 0.4515(5) 1.2001(3) 0.76833(8) 0.0399(9) Uani 1 1 d . . .
C13 C 0.5910(6) 0.5263(3) 0.06738(9) 0.0419(9) Uani 1 1 d . . .
H13A H 0.6880 0.5363 0.0804 0.063 Uiso 1 1 calc R . .
H13B H 0.4875 0.5412 0.0783 0.063 Uiso 1 1 calc R . .
H13C H 0.6000 0.5705 0.0502 0.063 Uiso 1 1 calc R . .
C14 C 0.4424(5) 0.4079(3) 0.03606(7) 0.0348(8) Uani 1 1 d . . .
H14A H 0.4531 0.4551 0.0196 0.052 Uiso 1 1 calc R . .
H14B H 0.3367 0.4200 0.0466 0.052 Uiso 1 1 calc R . .
H14C H 0.4431 0.3401 0.0282 0.052 Uiso 1 1 calc R . .
C15 C 0.7459(5) 0.3966(4) 0.04090(9) 0.0459(10) Uani 1 1 d . . .
H15A H 0.7537 0.4372 0.0229 0.069 Uiso 1 1 calc R . .
H15B H 0.7455 0.3263 0.0354 0.069 Uiso 1 1 calc R . .
H15C H 0.8425 0.4103 0.0537 0.069 Uiso 1 1 calc R . .
C16 C 0.5593(4) 0.3515(3) 0.08340(7) 0.0291(7) Uani 1 1 d . . .
H16A H 0.4573 0.3730 0.0942 0.035 Uiso 1 1 calc R . .
H16B H 0.5383 0.2838 0.0758 0.035 Uiso 1 1 calc R . .
C17 C 0.7052(5) 0.3477(4) 0.10501(9) 0.0443(10) Uani 1 1 d . . .
H17A H 0.7991 0.3101 0.0960 0.053 Uiso 1 1 calc R . .
H17B H 0.7451 0.4159 0.1091 0.053 Uiso 1 1 calc R . .
C18 C 0.6537(4) 0.2989(3) 0.13382(8) 0.0319(7) Uani 1 1 d . . .
C19 C 0.6947(5) 0.2012(3) 0.13965(8) 0.0422(9) Uani 1 1 d . . .
H19 H 0.7544 0.1636 0.1253 0.051 Uiso 1 1 calc R . .
C20 C 0.6491(6) 0.1578(3) 0.16628(9) 0.0447(10) Uani 1 1 d . . .
H20 H 0.6767 0.0903 0.1699 0.054 Uiso 1 1 calc R . .
C21 C 0.5652(5) 0.2104(3) 0.18750(8) 0.0367(8) Uani 1 1 d . . .
H21 H 0.5360 0.1804 0.2059 0.044 Uiso 1 1 calc R . .
C22 C 0.5234(5) 0.3077(3) 0.18192(9) 0.0441(10) Uani 1 1 d . . .
H22 H 0.4655 0.3453 0.1965 0.053 Uiso 1 1 calc R . .
C23 C 0.5657(5) 0.3510(3) 0.15504(9) 0.0415(9) Uani 1 1 d . . .
H23 H 0.5336 0.4176 0.1512 0.050 Uiso 1 1 calc R . .
C24 C 0.6090(6) 0.6447(3) 0.83515(10) 0.0477(10) Uani 1 1 d . . .
H24A H 0.6166 0.6888 0.8179 0.072 Uiso 1 1 calc R . .
H24B H 0.7041 0.6571 0.8485 0.072 Uiso 1 1 calc R . .
H24C H 0.5036 0.6574 0.8457 0.072 Uiso 1 1 calc R . .
C25 C 0.4669(4) 0.5244(3) 0.80426(8) 0.0341(8) Uani 1 1 d . . .
H25A H 0.4749 0.5718 0.7879 0.051 Uiso 1 1 calc R . .
H25B H 0.3618 0.5352 0.8151 0.051 Uiso 1 1 calc R . .
H25C H 0.4687 0.4567 0.7963 0.051 Uiso 1 1 calc R . .
C26 C 0.7727(5) 0.5185(4) 0.80834(9) 0.0467(10) Uani 1 1 d . . .
H26A H 0.7731 0.4497 0.8014 0.070 Uiso 1 1 calc R . .
H26B H 0.8689 0.5294 0.8215 0.070 Uiso 1 1 calc R . .
H26C H 0.7805 0.5633 0.7913 0.070 Uiso 1 1 calc R . .
C27 C 0.5924(4) 0.4696(3) 0.85085(8) 0.0334(8) Uani 1 1 d . . .
H27A H 0.5723 0.4019 0.8432 0.040 Uiso 1 1 calc R . .
H27B H 0.4913 0.4898 0.8621 0.040 Uiso 1 1 calc R . .
C28 C 0.7416(5) 0.4662(4) 0.87217(9) 0.0452(10) Uani 1 1 d . . .
H28A H 0.8341 0.4274 0.8632 0.054 Uiso 1 1 calc R . .
H28B H 0.7831 0.5343 0.8759 0.054 Uiso 1 1 calc R . .
C29 C 0.6889(4) 0.4191(3) 0.90115(8) 0.0337(8) Uani 1 1 d . . .
C30 C 0.6843(6) 0.3174(3) 0.90480(10) 0.0466(10) Uani 1 1 d . . .
H30 H 0.7187 0.2753 0.8890 0.056 Uiso 1 1 calc R . .
C31 C 0.6296(6) 0.2766(3) 0.93143(11) 0.0527(11) Uani 1 1 d . . .
H31 H 0.6234 0.2066 0.9335 0.063 Uiso 1 1 calc R . .
C32 C 0.5848(5) 0.3362(3) 0.95467(9) 0.0457(10) Uani 1 1 d . . .
H32 H 0.5503 0.3081 0.9730 0.055 Uiso 1 1 calc R . .
C33 C 0.5904(6) 0.4374(3) 0.95110(9) 0.0457(10) Uani 1 1 d . . .
H33 H 0.5585 0.4794 0.9671 0.055 Uiso 1 1 calc R . .
C34 C 0.6418(5) 0.4784(3) 0.92466(9) 0.0376(8) Uani 1 1 d . . .
H34 H 0.6449 0.5485 0.9226 0.045 Uiso 1 1 calc R . .
N1 N 0.5872(4) 0.4211(2) 0.05708(6) 0.0286(6) Uani 1 1 d . . .
N2 N 0.6130(4) 0.5386(2) 0.82492(6) 0.0315(6) Uani 1 1 d . . .
Ni1 Ni 0.53779(5) 0.78524(3) 0.130705(9) 0.02345(9) Uani 1 1 d . . .
Ni2 Ni 0.50063(5) 0.96944(3) 0.867956(9) 0.02525(9) Uani 1 1 d . . .
S1 S 0.38964(11) 0.65436(6) 0.139582(17) 0.02737(17) Uani 1 1 d . . .
S2 S 0.62712(11) 0.79460(6) 0.176206(18) 0.02818(17) Uani 1 1 d . . .
S3 S 0.32452(11) 0.54225(6) 0.196702(18) 0.02788(17) Uani 1 1 d . . .
S4 S 0.55914(12) 0.66317(7) 0.229734(18) 0.03236(19) Uani 1 1 d . . .
S5 S 0.39380(12) 0.48915(7) 0.25914(2) 0.0365(2) Uani 1 1 d . . .
S6 S 0.44070(12) 0.77892(6) 0.085574(18) 0.03056(18) Uani 1 1 d . . .
S7 S 0.66800(11) 0.92386(6) 0.123200(18) 0.02813(18) Uani 1 1 d . . .
S8 S 0.47769(12) 0.92484(6) 0.034237(18) 0.03168(19) Uani 1 1 d . . .
S9 S 0.67153(13) 1.06076(7) 0.06971(2) 0.0340(2) Uani 1 1 d . . .
S10 S 0.58668(14) 1.11893(7) 0.00808(2) 0.0398(2) Uani 1 1 d . . .
S11 S 0.39356(11) 0.82946(6) 0.881452(19) 0.02982(18) Uani 1 1 d . . .
S12 S 0.61513(11) 0.99519(6) 0.910847(18) 0.02742(17) Uani 1 1 d . . .
S13 S 0.41996(13) 0.71589(6) 0.93976(2) 0.0352(2) Uani 1 1 d . . .
S14 S 0.63263(12) 0.86615(6) 0.965996(18) 0.03150(19) Uani 1 1 d . . .
S15 S 0.55211(17) 0.68581(8) 1.00099(2) 0.0485(3) Uani 1 1 d . . .
S16 S 0.37344(12) 0.95020(7) 0.82587(2) 0.0363(2) Uani 1 1 d . . .
S17 S 0.61048(12) 1.10916(6) 0.854950(18) 0.03195(19) Uani 1 1 d . . .
S18 S 0.35169(13) 1.08634(9) 0.77228(2) 0.0439(2) Uani 1 1 d . . .
S19 S 0.57574(14) 1.22966(7) 0.79857(2) 0.0392(2) Uani 1 1 d . . .
S20 S 0.43391(18) 1.27348(9) 0.73935(3) 0.0584(3) 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 1.361(4) . ?
C1 S1 1.714(3) . ?
C1 S3 1.743(3) . ?
C2 S2 1.718(3) . ?
C2 S4 1.743(3) . ?
C3 S5 1.652(3) . ?
C3 S3 1.727(3) . ?
C3 S4 1.734(3) . ?
C4 C5 1.352(4) . ?
C4 S6 1.728(3) . ?
C4 S8 1.750(3) . ?
C5 S7 1.724(3) . ?
C5 S9 1.741(3) . ?
C6 S10 1.661(3) . ?
C6 S9 1.725(4) . ?
C6 S8 1.725(4) . ?
C7 C8 1.356(5) . ?
C7 S11 1.731(3) . ?
C7 S13 1.744(3) . ?
C8 S12 1.718(3) . ?
C8 S14 1.743(3) . ?
C9 S15 1.649(4) . ?
C9 S13 1.729(4) . ?
C9 S14 1.732(4) . ?
C10 C11 1.353(5) . ?
C10 S16 1.720(4) . ?
C10 S18 1.744(3) . ?
C11 S17 1.710(3) . ?
C11 S19 1.745(3) . ?
C12 S20 1.644(4) . ?
C12 S19 1.730(4) . ?
C12 S18 1.737(4) . ?
C13 N1 1.493(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 N1 1.502(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 N1 1.495(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.516(5) . ?
C16 N1 1.529(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.512(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C23 1.378(5) . ?
C18 C19 1.383(5) . ?
C19 C20 1.383(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.366(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.377(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.386(5) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 N2 1.504(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 N2 1.502(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 N2 1.499(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 N2 1.503(5) . ?
C27 C28 1.528(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.512(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C34 1.379(5) . ?
C29 C30 1.381(6) . ?
C30 C31 1.390(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.367(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.375(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.376(6) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
Ni1 S1 2.1600(9) . ?
Ni1 S7 2.1641(9) . ?
Ni1 S2 2.1739(9) . ?
Ni1 S6 2.1774(9) . ?
Ni2 S11 2.1586(9) . ?
Ni2 S17 2.1583(10) . ?
Ni2 S12 2.1650(9) . ?
Ni2 S16 2.1654(10) . ?



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 121.9(2) . . ?
C2 C1 S3 115.6(2) . . ?
S1 C1 S3 122.43(19) . . ?
C1 C2 S2 120.5(2) . . ?
C1 C2 S4 116.5(2) . . ?
S2 C2 S4 122.99(19) . . ?
S5 C3 S3 122.0(2) . . ?
S5 C3 S4 124.7(2) . . ?
S3 C3 S4 113.35(18) . . ?
C5 C4 S6 121.5(2) . . ?
C5 C4 S8 115.9(2) . . ?
S6 C4 S8 122.67(19) . . ?
C4 C5 S7 121.6(2) . . ?
C4 C5 S9 116.1(2) . . ?
S7 C5 S9 122.39(19) . . ?
S10 C6 S9 122.1(2) . . ?
S10 C6 S8 124.6(2) . . ?
S9 C6 S8 113.21(19) . . ?
C8 C7 S11 121.1(2) . . ?
C8 C7 S13 116.3(2) . . ?
S11 C7 S13 122.64(19) . . ?
C7 C8 S12 121.2(2) . . ?
C7 C8 S14 116.1(2) . . ?
S12 C8 S14 122.73(19) . . ?
S15 C9 S13 123.8(2) . . ?
S15 C9 S14 122.8(2) . . ?
S13 C9 S14 113.42(19) . . ?
C11 C10 S16 121.4(3) . . ?
C11 C10 S18 116.0(3) . . ?
S16 C10 S18 122.6(2) . . ?
C10 C11 S17 121.5(3) . . ?
C10 C11 S19 116.1(3) . . ?
S17 C11 S19 122.4(2) . . ?
S20 C12 S19 122.4(3) . . ?
S20 C12 S18 125.0(2) . . ?
S19 C12 S18 112.6(2) . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N1 114.0(3) . . ?
C17 C16 H16A 108.7 . . ?
N1 C16 H16A 108.7 . . ?
C17 C16 H16B 108.7 . . ?
N1 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C18 C17 C16 111.0(3) . . ?
C18 C17 H17A 109.4 . . ?
C16 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C23 C18 C19 118.3(3) . . ?
C23 C18 C17 120.8(3) . . ?
C19 C18 C17 120.9(4) . . ?
C18 C19 C20 120.4(4) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 121.0(4) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 119.1(4) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C21 C22 C23 120.2(4) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C18 C23 C22 121.0(3) . . ?
C18 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
N2 C24 H24A 109.5 . . ?
N2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 H25A 109.5 . . ?
N2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N2 C26 H26A 109.5 . . ?
N2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C27 C28 115.0(3) . . ?
N2 C27 H27A 108.5 . . ?
C28 C27 H27A 108.5 . . ?
N2 C27 H27B 108.5 . . ?
C28 C27 H27B 108.5 . . ?
H27A C27 H27B 107.5 . . ?
C29 C28 C27 109.9(3) . . ?
C29 C28 H28A 109.7 . . ?
C27 C28 H28A 109.7 . . ?
C29 C28 H28B 109.7 . . ?
C27 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C34 C29 C30 118.5(4) . . ?
C34 C29 C28 119.7(4) . . ?
C30 C29 C28 121.8(4) . . ?
C29 C30 C31 120.3(4) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C32 C31 C30 120.7(4) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C33 119.0(4) . . ?
C31 C32 H32 120.5 . . ?
C33 C32 H32 120.5 . . ?
C34 C33 C32 120.7(4) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C29 120.8(4) . . ?
C33 C34 H34 119.6 . . ?
C29 C34 H34 119.6 . . ?
C13 N1 C15 110.2(3) . . ?
C13 N1 C14 108.9(3) . . ?
C15 N1 C14 108.3(3) . . ?
C13 N1 C16 110.2(3) . . ?
C15 N1 C16 111.4(3) . . ?
C14 N1 C16 107.7(3) . . ?
C26 N2 C25 108.9(3) . . ?
C26 N2 C27 111.6(3) . . ?
C25 N2 C27 108.6(3) . . ?
C26 N2 C24 110.0(3) . . ?
C25 N2 C24 107.2(3) . . ?
C27 N2 C24 110.4(3) . . ?
S1 Ni1 S7 175.03(4) . . ?
S1 Ni1 S2 92.94(3) . . ?
S7 Ni1 S2 86.59(3) . . ?
S1 Ni1 S6 86.98(3) . . ?
S7 Ni1 S6 93.31(3) . . ?
S2 Ni1 S6 178.00(4) . . ?
S11 Ni2 S17 179.17(4) . . ?
S11 Ni2 S12 93.15(3) . . ?
S17 Ni2 S12 86.09(3) . . ?
S11 Ni2 S16 87.56(4) . . ?
S17 Ni2 S16 93.22(4) . . ?
S12 Ni2 S16 176.33(4) . . ?
C1 S1 Ni1 102.15(11) . . ?
C2 S2 Ni1 102.30(11) . . ?
C3 S3 C1 97.50(16) . . ?
C3 S4 C2 96.99(15) . . ?
C4 S6 Ni1 101.58(11) . . ?
C5 S7 Ni1 101.95(11) . . ?
C6 S8 C4 97.28(16) . . ?
C6 S9 C5 97.52(16) . . ?
C7 S11 Ni2 102.12(12) . . ?
C8 S12 Ni2 102.32(11) . . ?
C9 S13 C7 97.06(16) . . ?
C9 S14 C8 97.14(17) . . ?
C10 S16 Ni2 101.71(12) . . ?
C11 S17 Ni2 102.15(12) . . ?
C12 S18 C10 97.63(18) . . ?
C12 S19 C11 97.68(19) . . ?



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 3.7(4) . . . . ?
S3 C1 C2 S2 -178.24(18) . . . . ?
S1 C1 C2 S4 -174.99(18) . . . . ?
S3 C1 C2 S4 3.1(3) . . . . ?
S6 C4 C5 S7 2.9(4) . . . . ?
S8 C4 C5 S7 -177.64(18) . . . . ?
S6 C4 C5 S9 -177.25(18) . . . . ?
S8 C4 C5 S9 2.2(4) . . . . ?
S11 C7 C8 S12 1.6(4) . . . . ?
S13 C7 C8 S12 -177.80(18) . . . . ?
S11 C7 C8 S14 -178.91(18) . . . . ?
S13 C7 C8 S14 1.7(4) . . . . ?
S16 C10 C11 S17 -0.4(4) . . . . ?
S18 C10 C11 S17 178.67(19) . . . . ?
S16 C10 C11 S19 178.92(19) . . . . ?
S18 C10 C11 S19 -2.0(4) . . . . ?
N1 C16 C17 C18 165.9(3) . . . . ?
C16 C17 C18 C23 -79.7(5) . . . . ?
C16 C17 C18 C19 100.8(4) . . . . ?
C23 C18 C19 C20 -0.5(6) . . . . ?
C17 C18 C19 C20 179.0(4) . . . . ?
C18 C19 C20 C21 -0.9(7) . . . . ?
C19 C20 C21 C22 1.0(7) . . . . ?
C20 C21 C22 C23 0.3(6) . . . . ?
C19 C18 C23 C22 1.8(6) . . . . ?
C17 C18 C23 C22 -177.7(4) . . . . ?
C21 C22 C23 C18 -1.7(7) . . . . ?
N2 C27 C28 C29 163.8(3) . . . . ?
C27 C28 C29 C34 -96.0(4) . . . . ?
C27 C28 C29 C30 83.1(5) . . . . ?
C34 C29 C30 C31 1.4(6) . . . . ?
C28 C29 C30 C31 -177.8(4) . . . . ?
C29 C30 C31 C32 -2.1(7) . . . . ?
C30 C31 C32 C33 1.6(7) . . . . ?
C31 C32 C33 C34 -0.6(7) . . . . ?
C32 C33 C34 C29 0.0(7) . . . . ?
C30 C29 C34 C33 -0.4(6) . . . . ?
C28 C29 C34 C33 178.8(4) . . . . ?
C17 C16 N1 C13 -67.8(4) . . . . ?
C17 C16 N1 C15 54.8(4) . . . . ?
C17 C16 N1 C14 173.5(3) . . . . ?
C28 C27 N2 C26 53.0(4) . . . . ?
C28 C27 N2 C25 173.1(3) . . . . ?
C28 C27 N2 C24 -69.7(4) . . . . ?
C2 C1 S1 Ni1 -3.9(3) . . . . ?
S3 C1 S1 Ni1 178.11(16) . . . . ?
S7 Ni1 S1 C1 -82.2(4) . . . . ?
S2 Ni1 S1 C1 2.34(11) . . . . ?
S6 Ni1 S1 C1 -175.66(12) . . . . ?
C1 C2 S2 Ni1 -1.2(3) . . . . ?
S4 C2 S2 Ni1 177.35(17) . . . . ?
S1 Ni1 S2 C2 -0.96(12) . . . . ?
S7 Ni1 S2 C2 174.09(12) . . . . ?
S6 Ni1 S2 C2 86.7(11) . . . . ?
S5 C3 S3 C1 -176.6(2) . . . . ?
S4 C3 S3 C1 2.4(2) . . . . ?
C2 C1 S3 C3 -3.3(3) . . . . ?
S1 C1 S3 C3 174.7(2) . . . . ?
S5 C3 S4 C2 177.9(2) . . . . ?
S3 C3 S4 C2 -1.1(2) . . . . ?
C1 C2 S4 C3 -1.2(3) . . . . ?
S2 C2 S4 C3 -179.8(2) . . . . ?
C5 C4 S6 Ni1 -0.1(3) . . . . ?
S8 C4 S6 Ni1 -179.57(18) . . . . ?
S1 Ni1 S6 C4 173.23(12) . . . . ?
S7 Ni1 S6 C4 -1.80(12) . . . . ?
S2 Ni1 S6 C4 85.5(11) . . . . ?
C4 C5 S7 Ni1 -3.9(3) . . . . ?
S9 C5 S7 Ni1 176.24(18) . . . . ?
S1 Ni1 S7 C5 -90.3(4) . . . . ?
S2 Ni1 S7 C5 -175.11(12) . . . . ?
S6 Ni1 S7 C5 2.89(12) . . . . ?
S10 C6 S8 C4 -178.4(2) . . . . ?
S9 C6 S8 C4 2.3(2) . . . . ?
C5 C4 S8 C6 -2.8(3) . . . . ?
S6 C4 S8 C6 176.7(2) . . . . ?
S10 C6 S9 C5 179.3(2) . . . . ?
S8 C6 S9 C5 -1.4(2) . . . . ?
C4 C5 S9 C6 -0.5(3) . . . . ?
S7 C5 S9 C6 179.3(2) . . . . ?
C8 C7 S11 Ni2 0.9(3) . . . . ?
S13 C7 S11 Ni2 -179.74(18) . . . . ?
S17 Ni2 S11 C7 23(3) . . . . ?
S12 Ni2 S11 C7 -2.18(12) . . . . ?
S16 Ni2 S11 C7 -178.58(12) . . . . ?
C7 C8 S12 Ni2 -3.1(3) . . . . ?
S14 C8 S12 Ni2 177.43(17) . . . . ?
S11 Ni2 S12 C8 2.81(12) . . . . ?
S17 Ni2 S12 C8 -176.84(12) . . . . ?
S16 Ni2 S12 C8 103.8(6) . . . . ?
S15 C9 S13 C7 -178.9(3) . . . . ?
S14 C9 S13 C7 2.5(2) . . . . ?
C8 C7 S13 C9 -2.5(3) . . . . ?
S11 C7 S13 C9 178.1(2) . . . . ?
S15 C9 S14 C8 179.6(2) . . . . ?
S13 C9 S14 C8 -1.8(2) . . . . ?
C7 C8 S14 C9 0.1(3) . . . . ?
S12 C8 S14 C9 179.5(2) . . . . ?
C11 C10 S16 Ni2 1.9(3) . . . . ?
S18 C10 S16 Ni2 -177.17(19) . . . . ?
S11 Ni2 S16 C10 178.27(13) . . . . ?
S17 Ni2 S16 C10 -2.03(13) . . . . ?
S12 Ni2 S16 C10 77.1(6) . . . . ?
C10 C11 S17 Ni2 -1.3(3) . . . . ?
S19 C11 S17 Ni2 179.41(18) . . . . ?
S11 Ni2 S17 C11 161(3) . . . . ?
S12 Ni2 S17 C11 -174.51(12) . . . . ?
S16 Ni2 S17 C11 1.88(12) . . . . ?
S20 C12 S18 C10 -178.9(3) . . . . ?
S19 C12 S18 C10 1.5(2) . . . . ?
C11 C10 S18 C12 0.3(3) . . . . ?
S16 C10 S18 C12 179.4(2) . . . . ?
S20 C12 S19 C11 178.0(3) . . . . ?
S18 C12 S19 C11 -2.3(2) . . . . ?
C10 C11 S19 C12 2.6(3) . . . . ?
S17 C11 S19 C12 -178.0(2) . . . . ?



_diffrn_measured_fraction_theta_max 0.997

_diffrn_reflns_theta_full        25.00

_diffrn_measured_fraction_theta_full 0.999

_refine_diff_density_max         0.416

_refine_diff_density_min         -0.283

_refine_diff_density_rms         0.063
_database_code_depnum_ccdc_archive 'CCDC 935105'
#######################################################################
#
#                 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_tmc3a
#TrackingRef '19678_web_deposit_cif_file_1_MasahiroSaeki_1366463249.C3Ph.cif'




_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         ?

_chemical_formula_sum            'C18 H20 N Ni S10'

_chemical_formula_weight         629.66



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'
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           Triclinic

_symmetry_space_group_name_H-M   P-1



loop_

_symmetry_equiv_pos_as_xyz


'x, y, z'
'-x, -y, -z'



_cell_length_a                   8.2706(9)

_cell_length_b                   12.0647(13)

_cell_length_c                   25.316(3)

_cell_angle_alpha                98.1840(10)

_cell_angle_beta                 95.1310(10)

_cell_angle_gamma                92.0560(10)

_cell_volume                     2487.3(5)

_cell_formula_units_Z            4

_cell_measurement_temperature    173

_cell_measurement_reflns_used    3779

_cell_measurement_theta_min      2.53

_cell_measurement_theta_max      27.27



_exptl_crystal_description       plate

_exptl_crystal_colour            black

_exptl_crystal_size_max          0.28

_exptl_crystal_size_mid          0.12

_exptl_crystal_size_min          0.02

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.681

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1292

_exptl_absorpt_coefficient_mu    1.629

_exptl_absorpt_correction_type   analytical

_exptl_absorpt_correction_T_min  0.6584

_exptl_absorpt_correction_T_max  0.9682

_exptl_absorpt_process_details   
;
XPREP; Bruker AXS2000
;

_exptl_special_details           
;

?

;

_diffrn_ambient_temperature      173

_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 8.333

_diffrn_standards_number         ?

_diffrn_standards_interval_count ?

_diffrn_standards_interval_time  ?

_diffrn_standards_decay_%        ?

_diffrn_reflns_number            13716

_diffrn_reflns_av_R_equivalents  0.1263

_diffrn_reflns_av_sigmaI/netI    0.1148

_diffrn_reflns_limit_h_min       -10

_diffrn_reflns_limit_h_max       10

_diffrn_reflns_limit_k_min       -15

_diffrn_reflns_limit_k_max       14

_diffrn_reflns_limit_l_min       -20

_diffrn_reflns_limit_l_max       32

_diffrn_reflns_theta_min         2.00

_diffrn_reflns_theta_max         27.42

_reflns_number_total             10599

_reflns_number_gt                6700

_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)+(0.0508P)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    constr

_refine_ls_extinction_method     none

_refine_ls_extinction_coef       ?

_refine_ls_number_reflns         10599

_refine_ls_number_parameters     547

_refine_ls_number_restraints     0

_refine_ls_R_factor_all          0.0818

_refine_ls_R_factor_gt           0.0533

_refine_ls_wR_factor_ref         0.1291

_refine_ls_wR_factor_gt          0.1180

_refine_ls_goodness_of_fit_ref   0.874

_refine_ls_restrained_S_all      0.874

_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




































































































C1 C 0.6549(5) 0.7556(3) 0.52740(18) 0.0329(10) Uani 1 1 d . . .
C2 C 0.7657(5) 0.7086(3) 0.49685(18) 0.0348(10) Uani 1 1 d . . .
C3 C 0.7588(5) 0.9151(3) 0.47848(19) 0.0369(10) Uani 1 1 d . . .
C4 C 0.5646(6) 0.3293(3) 0.61257(19) 0.0377(11) Uani 1 1 d . . .
C5 C 0.6778(6) 0.2840(3) 0.5828(2) 0.0387(11) Uani 1 1 d . . .
C6 C 0.6002(6) 0.1306(4) 0.6403(2) 0.0439(12) Uani 1 1 d . . .
C7 C 0.8701(5) 0.2933(3) 0.08053(17) 0.0260(9) Uani 1 1 d . . .
C8 C 0.9934(5) 0.3466(3) 0.11306(17) 0.0279(9) Uani 1 1 d . . .
C9 C 0.9711(5) 0.1468(3) 0.14071(18) 0.0334(10) Uani 1 1 d . . .
C10 C 0.7377(5) 0.7115(3) -0.00734(17) 0.0273(9) Uani 1 1 d . . .
C11 C 0.8596(5) 0.7653(3) 0.02631(17) 0.0256(9) Uani 1 1 d . . .
C12 C 0.7305(5) 0.9190(3) -0.02323(19) 0.0337(10) Uani 1 1 d . . .
C13 C 0.8021(7) 0.1969(5) 0.3041(3) 0.082(2) Uani 1 1 d . . .
H13A H 0.8499 0.1657 0.2715 0.124 Uiso 1 1 calc R . .
H13B H 0.7300 0.2563 0.2961 0.124 Uiso 1 1 calc R . .
H13C H 0.7397 0.1375 0.3171 0.124 Uiso 1 1 calc R . .
C14 C 0.8643(10) 0.2900(5) 0.3956(3) 0.091(3) Uani 1 1 d . . .
H14A H 0.7746 0.3376 0.3873 0.137 Uiso 1 1 calc R . .
H14B H 0.9494 0.3347 0.4197 0.137 Uiso 1 1 calc R . .
H14C H 0.8241 0.2284 0.4130 0.137 Uiso 1 1 calc R . .
C15 C 1.0384(6) 0.1512(4) 0.3568(2) 0.0470(13) Uani 1 1 d . . .
H15A H 0.9771 0.0964 0.3733 0.070 Uiso 1 1 calc R . .
H15B H 1.1328 0.1820 0.3813 0.070 Uiso 1 1 calc R . .
H15C H 1.0753 0.1144 0.3232 0.070 Uiso 1 1 calc R . .
C16 C 1.0342(5) 0.3338(3) 0.3260(2) 0.0357(11) Uani 1 1 d . . .
H16A H 1.1318 0.3523 0.3518 0.043 Uiso 1 1 calc R . .
H16B H 1.0720 0.3018 0.2913 0.043 Uiso 1 1 calc R . .
C17 C 0.9542(5) 0.4413(3) 0.3186(2) 0.0382(11) Uani 1 1 d . . .
H17A H 0.9258 0.4795 0.3536 0.046 Uiso 1 1 calc R . .
H17B H 0.8530 0.4251 0.2943 0.046 Uiso 1 1 calc R . .
C18 C 1.0714(6) 0.5167(4) 0.2948(2) 0.0436(12) Uani 1 1 d . . .
H18A H 1.1744 0.5269 0.3185 0.052 Uiso 1 1 calc R . .
H18B H 1.0960 0.4772 0.2596 0.052 Uiso 1 1 calc R . .
C19 C 1.0140(5) 0.6307(3) 0.28693(19) 0.0334(10) Uani 1 1 d . . .
C20 C 1.0314(6) 0.6714(4) 0.2397(2) 0.0437(12) Uani 1 1 d . . .
H20 H 1.0739 0.6247 0.2113 0.052 Uiso 1 1 calc R . .
C21 C 0.9887(6) 0.7786(4) 0.2323(2) 0.0452(12) Uani 1 1 d . . .
H21 H 1.0000 0.8044 0.1990 0.054 Uiso 1 1 calc R . .
C22 C 0.9301(5) 0.8471(4) 0.2734(2) 0.0411(12) Uani 1 1 d . . .
H22 H 0.9038 0.9215 0.2692 0.049 Uiso 1 1 calc R . .
C23 C 0.9099(8) 0.8084(4) 0.3198(2) 0.0591(16) Uani 1 1 d . . .
H23 H 0.8662 0.8550 0.3480 0.071 Uiso 1 1 calc R . .
C24 C 0.9529(7) 0.7003(4) 0.3267(2) 0.0564(15) Uani 1 1 d . . .
H24 H 0.9392 0.6746 0.3599 0.068 Uiso 1 1 calc R . .
C25 C 0.6415(6) 0.2057(4) 0.8224(2) 0.0537(14) Uani 1 1 d . . .
H25A H 0.7184 0.2687 0.8211 0.081 Uiso 1 1 calc R . .
H25B H 0.6042 0.1704 0.7859 0.081 Uiso 1 1 calc R . .
H25C H 0.6953 0.1505 0.8420 0.081 Uiso 1 1 calc R . .
C26 C 0.5569(7) 0.2994(4) 0.9057(2) 0.0497(13) Uani 1 1 d . . .
H26A H 0.5996 0.2418 0.9261 0.075 Uiso 1 1 calc R . .
H26B H 0.4659 0.3339 0.9230 0.075 Uiso 1 1 calc R . .
H26C H 0.6429 0.3568 0.9047 0.075 Uiso 1 1 calc R . .
C27 C 0.3838(6) 0.1503(4) 0.8534(2) 0.0498(14) Uani 1 1 d . . .
H27A H 0.3473 0.1131 0.8171 0.075 Uiso 1 1 calc R . .
H27B H 0.2898 0.1777 0.8714 0.075 Uiso 1 1 calc R . .
H27C H 0.4386 0.0968 0.8737 0.075 Uiso 1 1 calc R . .
C28 C 0.4087(5) 0.3291(3) 0.8208(2) 0.0366(11) Uani 1 1 d . . .
H28A H 0.3083 0.3460 0.8384 0.044 Uiso 1 1 calc R . .
H28B H 0.3751 0.2918 0.7838 0.044 Uiso 1 1 calc R . .
C29 C 0.4987(5) 0.4389(3) 0.8175(2) 0.0366(11) Uani 1 1 d . . .
H29A H 0.6013 0.4245 0.8009 0.044 Uiso 1 1 calc R . .
H29B H 0.5255 0.4812 0.8539 0.044 Uiso 1 1 calc R . .
C30 C 0.3893(6) 0.5064(4) 0.7835(2) 0.0487(13) Uani 1 1 d . . .
H30A H 0.3696 0.4647 0.7468 0.058 Uiso 1 1 calc R . .
H30B H 0.2831 0.5128 0.7986 0.058 Uiso 1 1 calc R . .
C31 C 0.4585(5) 0.6232(3) 0.78045(18) 0.0322(10) Uani 1 1 d . . .
C32 C 0.5384(6) 0.6485(4) 0.7383(2) 0.0442(12) Uani 1 1 d . . .
H32 H 0.5569 0.5901 0.7105 0.053 Uiso 1 1 calc R . .
C33 C 0.5932(5) 0.7573(4) 0.7353(2) 0.0484(14) Uani 1 1 d . . .
H33 H 0.6450 0.7733 0.7050 0.058 Uiso 1 1 calc R . .
C34 C 0.5723(6) 0.8407(4) 0.7759(2) 0.0461(13) Uani 1 1 d . . .
H34 H 0.6127 0.9149 0.7747 0.055 Uiso 1 1 calc R . .
C35 C 0.4937(7) 0.8178(4) 0.8184(2) 0.0508(14) Uani 1 1 d . . .
H35 H 0.4768 0.8765 0.8463 0.061 Uiso 1 1 calc R . .
C36 C 0.4384(6) 0.7094(3) 0.8209(2) 0.0429(12) Uani 1 1 d . . .
H36 H 0.3857 0.6941 0.8511 0.051 Uiso 1 1 calc R . .
N1 N 0.9321(4) 0.2436(3) 0.34536(15) 0.0318(8) Uani 1 1 d . . .
N2 N 0.4998(4) 0.2472(2) 0.85032(14) 0.0282(8) Uani 1 1 d . . .
Ni1 Ni 0.65843(7) 0.51693(4) 0.55238(2) 0.03090(15) Uani 1 1 d . . .
Ni2 Ni 0.86965(6) 0.52800(4) 0.05153(2) 0.02465(13) Uani 1 1 d . . .
S1 S 0.55547(15) 0.67957(9) 0.56852(5) 0.0406(3) Uani 1 1 d . . .
S2 S 0.81127(17) 0.57052(9) 0.49542(6) 0.0492(4) Uani 1 1 d . . .
S3 S 0.62106(15) 0.89602(9) 0.52412(6) 0.0451(3) Uani 1 1 d . . .
S4 S 0.86268(17) 0.79688(9) 0.45961(6) 0.0477(3) Uani 1 1 d . . .
S5 S 0.79349(18) 1.03525(10) 0.45667(6) 0.0573(4) Uani 1 1 d . . .
S6 S 0.50287(16) 0.46260(9) 0.60861(5) 0.0433(3) Uani 1 1 d . . .
S7 S 0.77047(16) 0.35756(9) 0.53944(6) 0.0487(4) Uani 1 1 d . . .
S8 S 0.4875(2) 0.24631(11) 0.65635(6) 0.0595(4) Uani 1 1 d . . .
S9 S 0.72527(17) 0.14713(9) 0.59098(6) 0.0538(4) Uani 1 1 d . . .
S10 S 0.58436(19) 0.01696(11) 0.66910(7) 0.0614(4) Uani 1 1 d . . .
S11 S 0.75538(14) 0.36132(8) 0.03608(5) 0.0375(3) Uani 1 1 d . . .
S12 S 1.04843(14) 0.48453(8) 0.11121(5) 0.0402(3) Uani 1 1 d . . .
S13 S 0.82677(14) 0.15436(8) 0.08788(5) 0.0401(3) Uani 1 1 d . . .
S14 S 1.09207(15) 0.26913(9) 0.15860(5) 0.0427(3) Uani 1 1 d . . .
S15 S 0.99370(16) 0.03485(10) 0.17042(6) 0.0507(4) Uani 1 1 d . . .
S16 S 0.69525(14) 0.57011(8) -0.01011(5) 0.0363(3) Uani 1 1 d . . .
S17 S 0.97605(13) 0.69693(8) 0.06998(5) 0.0362(3) Uani 1 1 d . . .
S18 S 0.62462(15) 0.79362(8) -0.04667(5) 0.0410(3) Uani 1 1 d . . .
S19 S 0.88681(14) 0.90840(8) 0.02523(5) 0.0401(3) Uani 1 1 d . . .
S20 S 0.68490(16) 1.03807(9) -0.04512(6) 0.0489(3) 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 1.341(6) . ?
C1 S1 1.724(4) . ?
C1 S3 1.739(4) . ?
C2 S2 1.718(4) . ?
C2 S4 1.739(4) . ?
C3 S5 1.648(4) . ?
C3 S4 1.723(4) . ?
C3 S3 1.726(5) . ?
C4 C5 1.338(6) . ?
C4 S6 1.718(4) . ?
C4 S8 1.742(4) . ?
C5 S7 1.720(5) . ?
C5 S9 1.747(4) . ?
C6 S10 1.649(5) . ?
C6 S9 1.719(5) . ?
C6 S8 1.727(5) . ?
C7 C8 1.335(6) . ?
C7 S11 1.722(4) . ?
C7 S13 1.741(4) . ?
C8 S12 1.718(4) . ?
C8 S14 1.750(4) . ?
C9 S15 1.645(4) . ?
C9 S13 1.726(5) . ?
C9 S14 1.734(4) . ?
C10 C11 1.344(6) . ?
C10 S16 1.719(4) . ?
C10 S18 1.740(4) . ?
C11 S17 1.719(4) . ?
C11 S19 1.737(3) . ?
C12 S20 1.656(4) . ?
C12 S18 1.721(4) . ?
C12 S19 1.722(5) . ?
C13 N1 1.467(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 N1 1.480(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 N1 1.489(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.504(5) . ?
C16 N1 1.516(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.525(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.506(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C24 1.363(6) . ?
C19 C20 1.372(6) . ?
C20 C21 1.387(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.369(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.345(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.394(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 N2 1.487(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 N2 1.482(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 N2 1.500(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N2 1.505(5) . ?
C28 C29 1.513(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.528(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.517(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.368(6) . ?
C31 C36 1.378(6) . ?
C32 C33 1.388(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.361(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.360(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.382(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
Ni1 S2 2.1514(13) . ?
Ni1 S6 2.1550(13) . ?
Ni1 S7 2.1600(12) . ?
Ni1 S1 2.1671(12) . ?
Ni2 S12 2.1507(13) . ?
Ni2 S16 2.1563(12) . ?
Ni2 S11 2.1596(11) . ?
Ni2 S17 2.1618(11) . ?



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 120.8(3) . . ?
C2 C1 S3 116.7(3) . . ?
S1 C1 S3 122.5(3) . . ?
C1 C2 S2 122.1(3) . . ?
C1 C2 S4 115.8(3) . . ?
S2 C2 S4 122.1(3) . . ?
S5 C3 S4 123.0(3) . . ?
S5 C3 S3 123.7(3) . . ?
S4 C3 S3 113.2(2) . . ?
C5 C4 S6 121.7(3) . . ?
C5 C4 S8 116.0(3) . . ?
S6 C4 S8 122.3(3) . . ?
C4 C5 S7 121.4(3) . . ?
C4 C5 S9 116.0(3) . . ?
S7 C5 S9 122.6(3) . . ?
S10 C6 S9 124.7(3) . . ?
S10 C6 S8 122.6(3) . . ?
S9 C6 S8 112.7(3) . . ?
C8 C7 S11 121.3(3) . . ?
C8 C7 S13 116.3(3) . . ?
S11 C7 S13 122.3(2) . . ?
C7 C8 S12 121.6(3) . . ?
C7 C8 S14 116.3(3) . . ?
S12 C8 S14 122.0(2) . . ?
S15 C9 S13 123.7(3) . . ?
S15 C9 S14 123.5(3) . . ?
S13 C9 S14 112.8(2) . . ?
C11 C10 S16 121.4(3) . . ?
C11 C10 S18 116.1(3) . . ?
S16 C10 S18 122.5(3) . . ?
C10 C11 S17 121.5(3) . . ?
C10 C11 S19 116.3(3) . . ?
S17 C11 S19 122.1(2) . . ?
S20 C12 S18 123.0(3) . . ?
S20 C12 S19 123.5(3) . . ?
S18 C12 S19 113.5(2) . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N1 117.0(3) . . ?
C17 C16 H16A 108.1 . . ?
N1 C16 H16A 108.1 . . ?
C17 C16 H16B 108.1 . . ?
N1 C16 H16B 108.1 . . ?
H16A C16 H16B 107.3 . . ?
C16 C17 C18 108.9(3) . . ?
C16 C17 H17A 109.9 . . ?
C18 C17 H17A 109.9 . . ?
C16 C17 H17B 109.9 . . ?
C18 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
C19 C18 C17 116.2(4) . . ?
C19 C18 H18A 108.2 . . ?
C17 C18 H18A 108.2 . . ?
C19 C18 H18B 108.2 . . ?
C17 C18 H18B 108.2 . . ?
H18A C18 H18B 107.4 . . ?
C24 C19 C20 117.2(4) . . ?
C24 C19 C18 122.2(4) . . ?
C20 C19 C18 120.4(4) . . ?
C19 C20 C21 121.9(5) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C22 C21 C20 119.4(5) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C23 C22 C21 119.7(4) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 120.4(5) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 121.4(5) . . ?
C19 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
N2 C25 H25A 109.5 . . ?
N2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N2 C26 H26A 109.5 . . ?
N2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C27 H27A 109.5 . . ?
N2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N2 C28 C29 116.5(3) . . ?
N2 C28 H28A 108.2 . . ?
C29 C28 H28A 108.2 . . ?
N2 C28 H28B 108.2 . . ?
C29 C28 H28B 108.2 . . ?
H28A C28 H28B 107.3 . . ?
C28 C29 C30 108.2(3) . . ?
C28 C29 H29A 110.1 . . ?
C30 C29 H29A 110.1 . . ?
C28 C29 H29B 110.1 . . ?
C30 C29 H29B 110.1 . . ?
H29A C29 H29B 108.4 . . ?
C31 C30 C29 114.1(4) . . ?
C31 C30 H30A 108.7 . . ?
C29 C30 H30A 108.7 . . ?
C31 C30 H30B 108.7 . . ?
C29 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
C32 C31 C36 117.5(4) . . ?
C32 C31 C30 122.9(4) . . ?
C36 C31 C30 119.5(4) . . ?
C31 C32 C33 121.7(5) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 H32 119.2 . . ?
C34 C33 C32 119.5(5) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C35 C34 C33 120.0(4) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.1(5) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 121.1(5) . . ?
C31 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C13 N1 C14 110.9(5) . . ?
C13 N1 C15 108.0(4) . . ?
C14 N1 C15 108.4(4) . . ?
C13 N1 C16 111.0(4) . . ?
C14 N1 C16 109.9(4) . . ?
C15 N1 C16 108.5(3) . . ?
C26 N2 C25 109.2(4) . . ?
C26 N2 C27 108.2(4) . . ?
C25 N2 C27 109.4(3) . . ?
C26 N2 C28 110.6(3) . . ?
C25 N2 C28 111.7(4) . . ?
C27 N2 C28 107.6(3) . . ?
S2 Ni1 S6 179.25(6) . . ?
S2 Ni1 S7 86.81(5) . . ?
S6 Ni1 S7 93.23(5) . . ?
S2 Ni1 S1 93.16(5) . . ?
S6 Ni1 S1 86.84(5) . . ?
S7 Ni1 S1 177.16(6) . . ?
S12 Ni2 S16 178.29(6) . . ?
S12 Ni2 S11 93.24(4) . . ?
S16 Ni2 S11 86.75(4) . . ?
S12 Ni2 S17 86.76(4) . . ?
S16 Ni2 S17 93.34(4) . . ?
S11 Ni2 S17 177.19(6) . . ?
C1 S1 Ni1 101.95(15) . . ?
C2 S2 Ni1 102.00(16) . . ?
C3 S3 C1 96.9(2) . . ?
C3 S4 C2 97.3(2) . . ?
C4 S6 Ni1 101.83(16) . . ?
C5 S7 Ni1 101.79(16) . . ?
C6 S8 C4 97.6(2) . . ?
C6 S9 C5 97.6(2) . . ?
C7 S11 Ni2 101.75(14) . . ?
C8 S12 Ni2 101.98(15) . . ?
C9 S13 C7 97.44(19) . . ?
C9 S14 C8 97.0(2) . . ?
C10 S16 Ni2 101.91(15) . . ?
C11 S17 Ni2 101.72(13) . . ?
C12 S18 C10 97.0(2) . . ?
C12 S19 C11 97.02(19) . . ?



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 1.7(6) . . . . ?
S3 C1 C2 S2 -179.5(3) . . . . ?
S1 C1 C2 S4 -177.3(2) . . . . ?
S3 C1 C2 S4 1.5(5) . . . . ?
S6 C4 C5 S7 1.0(6) . . . . ?
S8 C4 C5 S7 -177.7(3) . . . . ?
S6 C4 C5 S9 -179.3(3) . . . . ?
S8 C4 C5 S9 2.0(5) . . . . ?
S11 C7 C8 S12 -1.9(5) . . . . ?
S13 C7 C8 S12 -179.0(2) . . . . ?
S11 C7 C8 S14 176.6(2) . . . . ?
S13 C7 C8 S14 -0.5(5) . . . . ?
S16 C10 C11 S17 -2.1(5) . . . . ?
S18 C10 C11 S17 176.9(2) . . . . ?
S16 C10 C11 S19 -179.3(2) . . . . ?
S18 C10 C11 S19 -0.4(4) . . . . ?
N1 C16 C17 C18 -175.5(4) . . . . ?
C16 C17 C18 C19 -177.4(4) . . . . ?
C17 C18 C19 C24 50.2(7) . . . . ?
C17 C18 C19 C20 -133.9(5) . . . . ?
C24 C19 C20 C21 -0.1(8) . . . . ?
C18 C19 C20 C21 -176.1(4) . . . . ?
C19 C20 C21 C22 1.1(8) . . . . ?
C20 C21 C22 C23 -2.1(8) . . . . ?
C21 C22 C23 C24 1.9(9) . . . . ?
C20 C19 C24 C23 -0.1(8) . . . . ?
C18 C19 C24 C23 175.9(5) . . . . ?
C22 C23 C24 C19 -0.8(10) . . . . ?
N2 C28 C29 C30 176.8(4) . . . . ?
C28 C29 C30 C31 175.3(4) . . . . ?
C29 C30 C31 C32 97.9(6) . . . . ?
C29 C30 C31 C36 -83.5(6) . . . . ?
C36 C31 C32 C33 -2.0(7) . . . . ?
C30 C31 C32 C33 176.7(4) . . . . ?
C31 C32 C33 C34 2.3(7) . . . . ?
C32 C33 C34 C35 -2.0(7) . . . . ?
C33 C34 C35 C36 1.6(8) . . . . ?
C32 C31 C36 C35 1.5(7) . . . . ?
C30 C31 C36 C35 -177.2(4) . . . . ?
C34 C35 C36 C31 -1.3(8) . . . . ?
C17 C16 N1 C13 68.7(6) . . . . ?
C17 C16 N1 C14 -54.4(6) . . . . ?
C17 C16 N1 C15 -172.7(4) . . . . ?
C29 C28 N2 C26 56.6(5) . . . . ?
C29 C28 N2 C25 -65.3(5) . . . . ?
C29 C28 N2 C27 174.6(4) . . . . ?
C2 C1 S1 Ni1 -0.7(4) . . . . ?
S3 C1 S1 Ni1 -179.4(2) . . . . ?
S2 Ni1 S1 C1 -0.30(17) . . . . ?
S6 Ni1 S1 C1 -179.55(16) . . . . ?
S7 Ni1 S1 C1 89.1(11) . . . . ?
C1 C2 S2 Ni1 -1.7(4) . . . . ?
S4 C2 S2 Ni1 177.2(2) . . . . ?
S6 Ni1 S2 C2 91(4) . . . . ?
S7 Ni1 S2 C2 -176.22(17) . . . . ?
S1 Ni1 S2 C2 0.94(17) . . . . ?
S5 C3 S3 C1 -179.2(3) . . . . ?
S4 C3 S3 C1 -1.4(3) . . . . ?
C2 C1 S3 C3 0.0(4) . . . . ?
S1 C1 S3 C3 178.7(3) . . . . ?
S5 C3 S4 C2 179.8(3) . . . . ?
S3 C3 S4 C2 2.0(3) . . . . ?
C1 C2 S4 C3 -2.1(4) . . . . ?
S2 C2 S4 C3 178.9(3) . . . . ?
C5 C4 S6 Ni1 -2.7(4) . . . . ?
S8 C4 S6 Ni1 175.9(3) . . . . ?
S2 Ni1 S6 C4 96(4) . . . . ?
S7 Ni1 S6 C4 2.69(18) . . . . ?
S1 Ni1 S6 C4 -174.47(18) . . . . ?
C4 C5 S7 Ni1 1.3(4) . . . . ?
S9 C5 S7 Ni1 -178.3(3) . . . . ?
S2 Ni1 S7 C5 178.44(17) . . . . ?
S6 Ni1 S7 C5 -2.31(18) . . . . ?
S1 Ni1 S7 C5 88.9(11) . . . . ?
S10 C6 S8 C4 179.8(3) . . . . ?
S9 C6 S8 C4 -1.2(3) . . . . ?
C5 C4 S8 C6 -0.5(4) . . . . ?
S6 C4 S8 C6 -179.2(3) . . . . ?
S10 C6 S9 C5 -179.0(3) . . . . ?
S8 C6 S9 C5 2.0(3) . . . . ?
C4 C5 S9 C6 -2.5(4) . . . . ?
S7 C5 S9 C6 177.2(3) . . . . ?
C8 C7 S11 Ni2 0.3(4) . . . . ?
S13 C7 S11 Ni2 177.2(2) . . . . ?
S12 Ni2 S11 C7 0.93(15) . . . . ?
S16 Ni2 S11 C7 179.21(15) . . . . ?
S17 Ni2 S11 C7 -89.0(10) . . . . ?
C7 C8 S12 Ni2 2.4(4) . . . . ?
S14 C8 S12 Ni2 -176.1(2) . . . . ?
S16 Ni2 S12 C8 -91.1(15) . . . . ?
S11 Ni2 S12 C8 -1.63(15) . . . . ?
S17 Ni2 S12 C8 175.56(15) . . . . ?
S15 C9 S13 C7 177.7(3) . . . . ?
S14 C9 S13 C7 -3.2(3) . . . . ?
C8 C7 S13 C9 2.3(4) . . . . ?
S11 C7 S13 C9 -174.8(3) . . . . ?
S15 C9 S14 C8 -177.9(3) . . . . ?
S13 C9 S14 C8 3.0(3) . . . . ?
C7 C8 S14 C9 -1.6(4) . . . . ?
S12 C8 S14 C9 177.0(3) . . . . ?
C11 C10 S16 Ni2 2.5(4) . . . . ?
S18 C10 S16 Ni2 -176.4(2) . . . . ?
S12 Ni2 S16 C10 -94.9(15) . . . . ?
S11 Ni2 S16 C10 175.53(15) . . . . ?
S17 Ni2 S16 C10 -1.67(15) . . . . ?
C10 C11 S17 Ni2 0.4(4) . . . . ?
S19 C11 S17 Ni2 177.5(2) . . . . ?
S12 Ni2 S17 C11 179.18(15) . . . . ?
S16 Ni2 S17 C11 0.89(15) . . . . ?
S11 Ni2 S17 C11 -90.7(10) . . . . ?
S20 C12 S18 C10 179.7(3) . . . . ?
S19 C12 S18 C10 -0.6(3) . . . . ?
C11 C10 S18 C12 0.6(4) . . . . ?
S16 C10 S18 C12 179.6(3) . . . . ?
S20 C12 S19 C11 -179.9(3) . . . . ?
S18 C12 S19 C11 0.5(3) . . . . ?
C10 C11 S19 C12 -0.1(4) . . . . ?
S17 C11 S19 C12 -177.3(3) . . . . ?



_diffrn_measured_fraction_theta_max 0.934

_diffrn_reflns_theta_full        25.00

_diffrn_measured_fraction_theta_full 0.974

_refine_diff_density_max         1.157

_refine_diff_density_min         -0.660

_refine_diff_density_rms         0.111
_database_code_depnum_ccdc_archive 'CCDC 935106'
#######################################################################
#
#                 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_tmc4ph
#TrackingRef '19679_web_deposit_cif_file_2_MasahiroSaeki_1366463249.C4Ph.cif'




_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'
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                   12.2640(6)

_cell_length_b                   8.1996(4)

_cell_length_c                   26.7128(13)

_cell_angle_alpha                90.00

_cell_angle_beta                 102.9070(10)

_cell_angle_gamma                90.00

_cell_volume                     2618.4(2)

_cell_formula_units_Z            4

_cell_measurement_temperature    173

_cell_measurement_reflns_used    7888

_cell_measurement_theta_min      2.56

_cell_measurement_theta_max      27.68



_exptl_crystal_description       plate

_exptl_crystal_colour            black

_exptl_crystal_size_max          0.48

_exptl_crystal_size_mid          0.12

_exptl_crystal_size_min          0.01

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.633

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1324

_exptl_absorpt_coefficient_mu    1.549

_exptl_absorpt_correction_type   analytical

_exptl_absorpt_correction_T_min  0.5259

_exptl_absorpt_correction_T_max  0.9816

_exptl_absorpt_process_details   
;

XPREP; Bruker AXS2000
;

_exptl_special_details           
;

?

;

_diffrn_ambient_temperature      173

_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  'Bruker APEX-II CCD'

_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.333

_diffrn_standards_number         0

_diffrn_standards_interval_count ?

_diffrn_standards_interval_time  ?

_diffrn_standards_decay_%        ?

_diffrn_reflns_number            14481

_diffrn_reflns_av_R_equivalents  0.0164

_diffrn_reflns_av_sigmaI/netI    0.0195

_diffrn_reflns_limit_h_min       -15

_diffrn_reflns_limit_h_max       15

_diffrn_reflns_limit_k_min       -10

_diffrn_reflns_limit_k_max       10

_diffrn_reflns_limit_l_min       -34

_diffrn_reflns_limit_l_max       19

_diffrn_reflns_theta_min         1.70

_diffrn_reflns_theta_max         27.69

_reflns_number_total             5971

_reflns_number_gt                5155

_reflns_threshold_expression     >2sigma(I)



_computing_data_collection       'Bruker APEX2'

_computing_cell_refinement       'Bruker SAINT'

_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)+(0.0390P)²+2.2122P] 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         5971

_refine_ls_number_parameters     302

_refine_ls_number_restraints     0

_refine_ls_R_factor_all          0.0390

_refine_ls_R_factor_gt           0.0321

_refine_ls_wR_factor_ref         0.0846

_refine_ls_wR_factor_gt          0.0793

_refine_ls_goodness_of_fit_ref   1.027

_refine_ls_restrained_S_all      1.027

_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



























































C1 C 0.27684(16) 0.3988(3) 0.20924(8) 0.0304(4) Uani 1 1 d . . .
C2 C 0.33501(17) 0.4928(3) 0.24802(8) 0.0313(4) Uani 1 1 d . . .
C3 C 0.13822(19) 0.4519(3) 0.26829(9) 0.0426(5) Uani 1 1 d . . .
C4 C 0.67388(17) 0.3575(3) 0.11947(8) 0.0339(4) Uani 1 1 d . . .
C5 C 0.73154(17) 0.4597(3) 0.15601(9) 0.0332(4) Uani 1 1 d . . .
C6 C 0.8724(2) 0.3770(3) 0.10056(10) 0.0422(5) Uani 1 1 d . . .
C7 C 0.1409(3) 0.6990(4) 0.10729(15) 0.0753(10) Uani 1 1 d . A .
H7A H 0.0773 0.7081 0.1238 0.113 Uiso 1 1 calc R . .
H7B H 0.1864 0.6042 0.1211 0.113 Uiso 1 1 calc R . .
H7C H 0.1132 0.6858 0.0702 0.113 Uiso 1 1 calc R . .
C8 C 0.2513(2) 0.8691(5) 0.17397(12) 0.0672(9) Uani 1 1 d . A .
H8A H 0.2904 0.9736 0.1814 0.101 Uiso 1 1 calc R . .
H8B H 0.3029 0.7798 0.1873 0.101 Uiso 1 1 calc R . .
H8C H 0.1876 0.8661 0.1905 0.101 Uiso 1 1 calc R . .
C9 C 0.1410(2) 0.9934(3) 0.09745(11) 0.0468(6) Uani 1 1 d . A .
H9A H 0.0777 1.0006 0.1142 0.070 Uiso 1 1 calc R . .
H9B H 0.1129 0.9813 0.0603 0.070 Uiso 1 1 calc R . .
H9C H 0.1861 1.0929 0.1045 0.070 Uiso 1 1 calc R . .
C10 C 0.2922(4) 0.8056(7) 0.0842(2) 0.0443(14) Uani 0.551(7) 1 d P A 1
H10A H 0.3318 0.7032 0.0967 0.053 Uiso 0.551(7) 1 calc PR A 1
H10B H 0.2507 0.7884 0.0483 0.053 Uiso 0.551(7) 1 calc PR A 1
C11 C 0.3755(4) 0.9423(6) 0.0864(2) 0.0536(16) Uani 0.551(7) 1 d P A 1
H11A H 0.4174 0.9608 0.1221 0.064 Uiso 0.551(7) 1 calc PR A 1
H11B H 0.3370 1.0447 0.0730 0.064 Uiso 0.551(7) 1 calc PR A 1
C12 C 0.4586(3) 0.8841(5) 0.05094(16) 0.0826(11) Uani 1 1 d . . .
H12A H 0.4128 0.8493 0.0173 0.099 Uiso 1 1 calc R A 1
H12B H 0.5036 0.9791 0.0448 0.099 Uiso 1 1 calc R A 1
C13 C 0.5355(3) 0.7505(5) 0.07182(17) 0.0879(13) Uani 1 1 d . A .
H13A H 0.4965 0.6451 0.0629 0.106 Uiso 1 1 calc R . .
H13B H 0.5555 0.7593 0.1097 0.106 Uiso 1 1 calc R . .
C14 C 0.6436(2) 0.7510(3) 0.05140(11) 0.0496(6) Uani 1 1 d . . .
C15 C 0.6534(3) 0.6660(4) 0.00903(13) 0.0766(10) Uani 1 1 d . A .
H15 H 0.5919 0.6032 -0.0089 0.092 Uiso 1 1 calc R . .
C16 C 0.7518(5) 0.6693(4) -0.00851(12) 0.0939(16) Uani 1 1 d . . .
H16 H 0.7581 0.6067 -0.0377 0.113 Uiso 1 1 calc R A .
C17 C 0.8409(3) 0.7646(5) 0.01681(14) 0.0766(11) Uani 1 1 d . A .
H17 H 0.9088 0.7676 0.0054 0.092 Uiso 1 1 calc R . .
C18 C 0.8290(3) 0.8528(5) 0.05796(13) 0.0728(9) Uani 1 1 d . . .
H18 H 0.8880 0.9213 0.0752 0.087 Uiso 1 1 calc R A .
C19 C 0.7319(2) 0.8431(4) 0.07460(11) 0.0584(7) Uani 1 1 d . A .
H19 H 0.7260 0.9043 0.1041 0.070 Uiso 1 1 calc R . .
C10A C 0.3355(5) 0.8657(8) 0.1095(3) 0.0459(17) Uani 0.449(7) 1 d P A 2
H10C H 0.3663 0.9751 0.1202 0.055 Uiso 0.449(7) 1 calc PR A 2
H10D H 0.3843 0.7827 0.1302 0.055 Uiso 0.449(7) 1 calc PR A 2
C11A C 0.3305(6) 0.8399(10) 0.0541(3) 0.066(2) Uani 0.449(7) 1 d P A 2
H11C H 0.2758 0.9140 0.0325 0.079 Uiso 0.449(7) 1 calc PR A 2
H11D H 0.3113 0.7256 0.0439 0.079 Uiso 0.449(7) 1 calc PR A 2
N1 N 0.21082(17) 0.8504(3) 0.11770(9) 0.0460(5) Uani 1 1 d . . .
Ni1 Ni 0.50372(2) 0.43512(3) 0.182443(10) 0.02829(8) Uani 1 1 d . . .
S1 S 0.33575(4) 0.33836(7) 0.15948(2) 0.03385(12) Uani 1 1 d . . .
S2 S 0.47019(4) 0.55317(7) 0.24969(2) 0.03642(13) Uani 1 1 d . . .
S3 S 0.14021(4) 0.34823(8) 0.21206(2) 0.04029(14) Uani 1 1 d . . .
S4 S 0.26227(5) 0.55269(8) 0.29401(2) 0.04424(15) Uani 1 1 d . . .
S5 S 0.02908(6) 0.45732(13) 0.29464(3) 0.0701(2) Uani 1 1 d . . .
S6 S 0.53842(4) 0.30272(8) 0.11800(2) 0.03958(14) Uani 1 1 d . . .
S7 S 0.66949(4) 0.54268(7) 0.20185(2) 0.03942(14) Uani 1 1 d . . .
S8 S 0.74711(5) 0.28048(9) 0.07613(2) 0.04623(15) Uani 1 1 d . . .
S9 S 0.87054(5) 0.49553(8) 0.15352(3) 0.04649(16) Uani 1 1 d . . .
S10 S 0.98191(6) 0.35430(9) 0.07439(3) 0.0606(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 1.359(3) . ?
C1 S1 1.721(2) . ?
C1 S3 1.744(2) . ?
C2 S2 1.721(2) . ?
C2 S4 1.743(2) . ?
C3 S5 1.646(2) . ?
C3 S3 1.731(3) . ?
C3 S4 1.733(3) . ?
C4 C5 1.359(3) . ?
C4 S6 1.713(2) . ?
C4 S8 1.735(2) . ?
C5 S7 1.720(2) . ?
C5 S9 1.746(2) . ?
C6 S10 1.657(2) . ?
C6 S9 1.721(3) . ?
C6 S8 1.722(3) . ?
C7 N1 1.499(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N1 1.482(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N1 1.481(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.509(7) . ?
C10 N1 1.527(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.610(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.471(5) . ?
C12 C11A 1.633(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.543(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C19 1.351(4) . ?
C14 C15 1.357(5) . ?
C15 C16 1.389(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.351(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.363(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C10A C11A 1.480(10) . ?
C10A N1 1.598(6) . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
Ni1 S6 2.1564(6) . ?
Ni1 S2 2.1594(6) . ?
Ni1 S1 2.1645(6) . ?
Ni1 S7 2.1699(6) . ?



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 120.84(15) . . ?
C2 C1 S3 116.61(16) . . ?
S1 C1 S3 122.54(13) . . ?
C1 C2 S2 121.44(16) . . ?
C1 C2 S4 115.67(16) . . ?
S2 C2 S4 122.85(13) . . ?
S5 C3 S3 123.70(16) . . ?
S5 C3 S4 122.90(16) . . ?
S3 C3 S4 113.39(13) . . ?
C5 C4 S6 121.64(16) . . ?
C5 C4 S8 116.10(16) . . ?
S6 C4 S8 122.22(13) . . ?
C4 C5 S7 120.88(16) . . ?
C4 C5 S9 115.61(16) . . ?
S7 C5 S9 123.50(13) . . ?
S10 C6 S9 124.85(16) . . ?
S10 C6 S8 121.81(16) . . ?
S9 C6 S8 113.34(13) . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 N1 108.9(4) . . ?
C11 C10 H10A 109.9 . . ?
N1 C10 H10A 109.9 . . ?
C11 C10 H10B 109.9 . . ?
N1 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
C10 C11 C12 105.6(4) . . ?
C10 C11 H11A 110.6 . . ?
C12 C11 H11A 110.6 . . ?
C10 C11 H11B 110.6 . . ?
C12 C11 H11B 110.6 . . ?
H11A C11 H11B 108.8 . . ?
C13 C12 C11 115.7(4) . . ?
C13 C12 C11A 110.9(4) . . ?
C11 C12 C11A 45.0(3) . . ?
C13 C12 H12A 108.3 . . ?
C11 C12 H12A 108.3 . . ?
C11A C12 H12A 68.1 . . ?
C13 C12 H12B 108.3 . . ?
C11 C12 H12B 108.3 . . ?
C11A C12 H12B 139.7 . . ?
H12A C12 H12B 107.4 . . ?
C12 C13 C14 113.1(3) . . ?
C12 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
C12 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C19 C14 C15 117.3(3) . . ?
C19 C14 C13 120.2(3) . . ?
C15 C14 C13 122.4(3) . . ?
C14 C15 C16 121.1(3) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C17 119.6(3) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 118.8(3) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C17 C18 C19 119.6(3) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C14 C19 C18 123.5(3) . . ?
C14 C19 H19 118.3 . . ?
C18 C19 H19 118.3 . . ?
C11A C10A N1 107.3(5) . . ?
C11A C10A H10C 110.2 . . ?
N1 C10A H10C 110.2 . . ?
C11A C10A H10D 110.2 . . ?
N1 C10A H10D 110.2 . . ?
H10C C10A H10D 108.5 . . ?
C10A C11A C12 101.2(5) . . ?
C10A C11A H11C 111.5 . . ?
C12 C11A H11C 111.5 . . ?
C10A C11A H11D 111.5 . . ?
C12 C11A H11D 111.5 . . ?
H11C C11A H11D 109.3 . . ?
C9 N1 C8 108.9(2) . . ?
C9 N1 C7 109.1(2) . . ?
C8 N1 C7 108.8(2) . . ?
C9 N1 C10 112.1(3) . . ?
C8 N1 C10 120.3(3) . . ?
C7 N1 C10 96.5(3) . . ?
C9 N1 C10A 112.4(3) . . ?
C8 N1 C10A 91.0(3) . . ?
C7 N1 C10A 124.4(3) . . ?
C10 N1 C10A 33.6(3) . . ?
S6 Ni1 S2 176.32(3) . . ?
S6 Ni1 S1 86.23(2) . . ?
S2 Ni1 S1 93.10(2) . . ?
S6 Ni1 S7 93.09(2) . . ?
S2 Ni1 S7 87.79(2) . . ?
S1 Ni1 S7 176.62(3) . . ?
C1 S1 Ni1 102.28(7) . . ?
C2 S2 Ni1 102.17(7) . . ?
C3 S3 C1 96.93(11) . . ?
C3 S4 C2 97.37(11) . . ?
C4 S6 Ni1 102.30(8) . . ?
C5 S7 Ni1 102.07(7) . . ?
C6 S8 C4 97.53(11) . . ?
C6 S9 C5 97.42(11) . . ?



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 -0.9(3) . . . . ?
S3 C1 C2 S2 -179.41(12) . . . . ?
S1 C1 C2 S4 176.98(12) . . . . ?
S3 C1 C2 S4 -1.5(2) . . . . ?
S6 C4 C5 S7 -1.4(3) . . . . ?
S8 C4 C5 S7 -179.18(12) . . . . ?
S6 C4 C5 S9 177.29(12) . . . . ?
S8 C4 C5 S9 -0.4(2) . . . . ?
N1 C10 C11 C12 179.1(3) . . . . ?
C10 C11 C12 C13 -70.9(5) . . . . ?
C10 C11 C12 C11A 23.6(5) . . . . ?
C11 C12 C13 C14 -153.8(4) . . . . ?
C11A C12 C13 C14 157.2(4) . . . . ?
C12 C13 C14 C19 85.7(5) . . . . ?
C12 C13 C14 C15 -91.8(5) . . . . ?
C19 C14 C15 C16 2.3(5) . . . . ?
C13 C14 C15 C16 179.8(3) . . . . ?
C14 C15 C16 C17 -1.8(5) . . . . ?
C15 C16 C17 C18 -0.4(5) . . . . ?
C16 C17 C18 C19 1.9(5) . . . . ?
C15 C14 C19 C18 -0.7(5) . . . . ?
C13 C14 C19 C18 -178.3(3) . . . . ?
C17 C18 C19 C14 -1.4(6) . . . . ?
N1 C10A C11A C12 172.5(4) . . . . ?
C13 C12 C11A C10A 76.0(6) . . . . ?
C11 C12 C11A C10A -29.9(4) . . . . ?
C11 C10 N1 C9 65.4(4) . . . . ?
C11 C10 N1 C8 -64.6(5) . . . . ?
C11 C10 N1 C7 179.1(4) . . . . ?
C11 C10 N1 C10A -32.1(5) . . . . ?
C11A C10A N1 C9 -73.1(6) . . . . ?
C11A C10A N1 C8 175.9(5) . . . . ?
C11A C10A N1 C7 62.2(6) . . . . ?
C11A C10A N1 C10 23.6(5) . . . . ?
C2 C1 S1 Ni1 3.48(19) . . . . ?
S3 C1 S1 Ni1 -178.10(11) . . . . ?
S6 Ni1 S1 C1 172.65(8) . . . . ?
S2 Ni1 S1 C1 -3.73(8) . . . . ?
S7 Ni1 S1 C1 -108.8(4) . . . . ?
C1 C2 S2 Ni1 -2.22(19) . . . . ?
S4 C2 S2 Ni1 -179.95(11) . . . . ?
S6 Ni1 S2 C2 -76.0(4) . . . . ?
S1 Ni1 S2 C2 3.38(8) . . . . ?
S7 Ni1 S2 C2 -179.89(8) . . . . ?
S5 C3 S3 C1 179.70(16) . . . . ?
S4 C3 S3 C1 0.57(15) . . . . ?
C2 C1 S3 C3 0.57(19) . . . . ?
S1 C1 S3 C3 -177.90(14) . . . . ?
S5 C3 S4 C2 179.64(16) . . . . ?
S3 C3 S4 C2 -1.22(15) . . . . ?
C1 C2 S4 C3 1.66(19) . . . . ?
S2 C2 S4 C3 179.51(14) . . . . ?
C5 C4 S6 Ni1 0.7(2) . . . . ?
S8 C4 S6 Ni1 178.29(12) . . . . ?
S2 Ni1 S6 C4 -103.6(4) . . . . ?
S1 Ni1 S6 C4 176.81(8) . . . . ?
S7 Ni1 S6 C4 0.13(8) . . . . ?
C4 C5 S7 Ni1 1.3(2) . . . . ?
S9 C5 S7 Ni1 -177.30(12) . . . . ?
S6 Ni1 S7 C5 -0.67(8) . . . . ?
S2 Ni1 S7 C5 175.75(8) . . . . ?
S1 Ni1 S7 C5 -79.0(4) . . . . ?
S10 C6 S8 C4 -179.22(15) . . . . ?
S9 C6 S8 C4 0.80(15) . . . . ?
C5 C4 S8 C6 -0.2(2) . . . . ?
S6 C4 S8 C6 -177.93(15) . . . . ?
S10 C6 S9 C5 179.03(16) . . . . ?
S8 C6 S9 C5 -0.99(15) . . . . ?
C4 C5 S9 C6 0.9(2) . . . . ?
S7 C5 S9 C6 179.56(15) . . . . ?



_diffrn_measured_fraction_theta_max 0.975

_diffrn_reflns_theta_full        25.00

_diffrn_measured_fraction_theta_full 0.996

_refine_diff_density_max         0.985

_refine_diff_density_min         -0.463

_refine_diff_density_rms         0.087
_database_code_depnum_ccdc_archive 'CCDC 935107'
#######################################################################
#
#                 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_tmc5d
#TrackingRef '19680_web_deposit_cif_file_3_MasahiroSaeki_1366463249.C5Ph.cif'




_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         ?

_chemical_formula_sum            'C20 H24 N Ni S10'

_chemical_formula_weight         657.71



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'
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)/n



loop_

_symmetry_equiv_pos_as_xyz




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



_cell_length_a                   8.5705(8)

_cell_length_b                   36.825(4)

_cell_length_c                   17.6749(17)

_cell_angle_alpha                90.00

_cell_angle_beta                 96.4420(10)

_cell_angle_gamma                90.00

_cell_volume                     5543.2(9)

_cell_formula_units_Z            8

_cell_measurement_temperature    173

_cell_measurement_reflns_used    2703

_cell_measurement_theta_min      2.38

_cell_measurement_theta_max      21.27



_exptl_crystal_description       block

_exptl_crystal_colour            black

_exptl_crystal_size_max          0.33

_exptl_crystal_size_mid          0.14

_exptl_crystal_size_min          0.05

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.576

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             2712

_exptl_absorpt_coefficient_mu    1.466

_exptl_absorpt_correction_type   analytical

_exptl_absorpt_correction_T_min  0.6434

_exptl_absorpt_correction_T_max  0.9303

_exptl_absorpt_process_details   
;
XPREP; Bruker AXS2000
;

_exptl_special_details           
;

?

;

_diffrn_ambient_temperature      173

_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 8.333

_diffrn_standards_number         ?

_diffrn_standards_interval_count ?

_diffrn_standards_interval_time  ?

_diffrn_standards_decay_%        ?

_diffrn_reflns_number            31148

_diffrn_reflns_av_R_equivalents  0.1290

_diffrn_reflns_av_sigmaI/netI    0.1902

_diffrn_reflns_limit_h_min       -11

_diffrn_reflns_limit_h_max       11

_diffrn_reflns_limit_k_min       -31

_diffrn_reflns_limit_k_max       49

_diffrn_reflns_limit_l_min       -23

_diffrn_reflns_limit_l_max       22

_diffrn_reflns_theta_min         2.02

_diffrn_reflns_theta_max         28.52

_reflns_number_total             12937

_reflns_number_gt                4589

_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)+(0.0000P)²+0.5697P] 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         12937

_refine_ls_number_parameters     716

_refine_ls_number_restraints     55

_refine_ls_R_factor_all          0.1608

_refine_ls_R_factor_gt           0.0583

_refine_ls_wR_factor_ref         0.1265

_refine_ls_wR_factor_gt          0.1048

_refine_ls_goodness_of_fit_ref   0.787

_refine_ls_restrained_S_all      0.786

_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























































































































































C1 C 0.6556(8) -0.08123(17) 0.4028(4) 0.0684(19) Uani 1 1 d . . .
C2 C 0.7635(8) -0.07485(18) 0.4649(3) 0.070(2) Uani 1 1 d . . .
C3 C 0.7693(9) -0.14393(19) 0.4394(3) 0.087(2) Uani 1 1 d . . .
C4 C 0.5108(7) 0.07487(16) 0.3832(3) 0.0583(17) Uani 1 1 d . . .
C5 C 0.6185(8) 0.08118(18) 0.4446(3) 0.069(2) Uani 1 1 d . . .
C6 C 0.4991(7) 0.14488(18) 0.4015(3) 0.072(2) Uani 1 1 d . . .
C7 C 0.5916(6) -0.04161(13) 0.8867(3) 0.0383(13) Uani 1 1 d . . .
C8 C 0.7126(6) -0.04984(13) 0.9384(3) 0.0395(13) Uani 1 1 d . . .
C9 C 0.6362(6) -0.11113(15) 0.8718(3) 0.0569(16) Uani 1 1 d . . .
C10 C 0.6233(6) 0.11178(14) 0.9799(3) 0.0474(15) Uani 1 1 d . . .
C11 C 0.7504(6) 0.10521(14) 1.0268(3) 0.0417(14) Uani 1 1 d . . .
C12 C 0.7035(6) 0.17480(15) 1.0363(3) 0.0594(17) Uani 1 1 d . . .
C13 C -0.1140(7) 1.0050(2) 0.7993(3) 0.102(3) Uani 1 1 d . . .
H13A H -0.0677 0.9976 0.8502 0.153 Uiso 1 1 calc R . .
H13B H -0.1927 0.9871 0.7795 0.153 Uiso 1 1 calc R . .
H13C H -0.1641 1.0288 0.8023 0.153 Uiso 1 1 calc R . .
C14 C -0.0579(7) 1.0167(2) 0.6688(3) 0.091(2) Uani 1 1 d . . .
H14A H -0.1422 0.9996 0.6519 0.136 Uiso 1 1 calc R . .
H14B H 0.0241 1.0153 0.6344 0.136 Uiso 1 1 calc R . .
H14C H -0.1004 1.0414 0.6681 0.136 Uiso 1 1 calc R . .
C15 C 0.1252(8) 1.0366(2) 0.7767(3) 0.101(3) Uani 1 1 d . . .
H15A H 0.0715 1.0601 0.7744 0.152 Uiso 1 1 calc R . .
H15B H 0.2119 1.0373 0.7450 0.152 Uiso 1 1 calc R . .
H15C H 0.1667 1.0313 0.8295 0.152 Uiso 1 1 calc R . .
C16 C 0.1005(7) 0.9718(2) 0.7495(4) 0.090(3) Uani 1 1 d D . .
H16A H 0.1576 0.9689 0.8010 0.108 Uiso 1 1 calc R . .
H16B H 0.1802 0.9738 0.7133 0.108 Uiso 1 1 calc R . .
C17 C 0.0044(7) 0.9374(2) 0.7303(3) 0.085(2) Uani 1 1 d D . .
H17A H -0.0623 0.9323 0.7713 0.102 Uiso 1 1 calc R . .
H17B H -0.0652 0.9410 0.6823 0.102 Uiso 1 1 calc R . .
C18 C 0.1125(7) 0.9053(2) 0.7217(4) 0.105(3) Uani 1 1 d D . .
H18A H 0.1924 0.9048 0.7668 0.126 Uiso 1 1 calc R . .
H18B H 0.1687 0.9098 0.6766 0.126 Uiso 1 1 calc R . .
C19 C 0.0366(8) 0.8677(2) 0.7132(4) 0.091(2) Uani 1 1 d D . .
H19A H -0.0459 0.8678 0.6692 0.109 Uiso 1 1 calc R . .
H19B H -0.0139 0.8619 0.7594 0.109 Uiso 1 1 calc R . .
C20 C 0.1582(8) 0.8381(3) 0.7011(5) 0.123(4) Uani 1 1 d D . .
H20A H 0.2046 0.8440 0.6537 0.148 Uiso 1 1 calc R . .
H20B H 0.2436 0.8398 0.7436 0.148 Uiso 1 1 calc R . .
C21 C 0.1035(12) 0.7990(3) 0.6956(6) 0.109(3) Uani 1 1 d . . .
C22 C 0.1934(11) 0.7738(3) 0.7379(6) 0.142(4) Uani 1 1 d . . .
H22 H 0.2868 0.7810 0.7682 0.171 Uiso 1 1 calc R . .
C23 C 0.1466(17) 0.7378(4) 0.7358(8) 0.179(6) Uani 1 1 d . . .
H23 H 0.2048 0.7205 0.7671 0.214 Uiso 1 1 calc R . .
C24 C 0.0169(18) 0.7271(4) 0.6889(9) 0.196(6) Uani 1 1 d . . .
H24 H -0.0142 0.7023 0.6866 0.236 Uiso 1 1 calc R . .
C25 C -0.0699(16) 0.7536(5) 0.6438(7) 0.175(5) Uani 1 1 d . . .
H25 H -0.1606 0.7467 0.6110 0.210 Uiso 1 1 calc R . .
C26 C -0.0232(13) 0.7890(4) 0.6475(6) 0.138(4) Uani 1 1 d . . .
H26 H -0.0798 0.8067 0.6164 0.166 Uiso 1 1 calc R . .
C27 C 0.855(3) 0.7076(5) -0.1304(13) 0.125(10) Uani 0.573(5) 1 d PD A 1
H27A H 0.8894 0.7008 -0.1795 0.187 Uiso 0.573(5) 1 calc PR A 1
H27B H 0.7866 0.6886 -0.1137 0.187 Uiso 0.573(5) 1 calc PR A 1
H27C H 0.9464 0.7107 -0.0926 0.187 Uiso 0.573(5) 1 calc PR A 1
C28 C 0.8604(11) 0.7705(3) -0.1725(6) 0.078(4) Uani 0.573(5) 1 d PD A 1
H28A H 0.8738 0.7638 -0.2251 0.116 Uiso 0.573(5) 1 calc PR A 1
H28B H 0.9635 0.7723 -0.1427 0.116 Uiso 0.573(5) 1 calc PR A 1
H28C H 0.8064 0.7939 -0.1721 0.116 Uiso 0.573(5) 1 calc PR A 1
C29 C 0.6221(18) 0.7375(4) -0.1925(9) 0.083(5) Uani 0.573(5) 1 d PD A 1
H29A H 0.5674 0.7609 -0.2000 0.125 Uiso 0.573(5) 1 calc PR A 1
H29B H 0.5532 0.7199 -0.1715 0.125 Uiso 0.573(5) 1 calc PR A 1
H29C H 0.6505 0.7287 -0.2414 0.125 Uiso 0.573(5) 1 calc PR A 1
C30 C 0.7235(19) 0.7561(5) -0.0656(7) 0.071(6) Uani 0.573(5) 1 d PD A 1
H30A H 0.6667 0.7363 -0.0426 0.085 Uiso 0.573(5) 1 calc PR A 1
H30B H 0.6466 0.7760 -0.0776 0.085 Uiso 0.573(5) 1 calc PR A 1
C31 C 0.8463(16) 0.7704(4) -0.0032(9) 0.048(4) Uani 0.573(5) 1 d PD A 1
H31A H 0.8516 0.7519 0.0375 0.057 Uiso 0.573(5) 1 calc PR A 1
H31B H 0.9474 0.7688 -0.0252 0.057 Uiso 0.573(5) 1 calc PR A 1
C32 C 0.8524(16) 0.8066(3) 0.0383(7) 0.113(6) Uani 0.573(5) 1 d PD A 1
H32A H 0.7451 0.8101 0.0528 0.135 Uiso 0.573(5) 1 calc PR A 1
H32B H 0.8644 0.8250 -0.0017 0.135 Uiso 0.573(5) 1 calc PR A 1
C33 C 0.9611(14) 0.8195(4) 0.1072(7) 0.076(5) Uani 0.573(5) 1 d PD A 1
H33A H 1.0710 0.8196 0.0950 0.091 Uiso 0.573(5) 1 calc PR A 1
H33B H 0.9541 0.8027 0.1504 0.091 Uiso 0.573(5) 1 calc PR A 1
C34 C 0.9145(18) 0.8579(4) 0.1299(9) 0.106(6) Uani 0.573(5) 1 d PD A 1
H34A H 0.9227 0.8749 0.0871 0.127 Uiso 0.573(5) 1 calc PR A 1
H34B H 0.8044 0.8579 0.1419 0.127 Uiso 0.573(5) 1 calc PR A 1
C35 C 1.0239(16) 0.8700(4) 0.1995(8) 0.067(4) Uani 0.573(5) 1 d PD A 1
C36 C 1.1583(17) 0.8888(4) 0.1887(10) 0.066(4) Uani 0.573(5) 1 d P A 1
H36 H 1.1827 0.8943 0.1389 0.079 Uiso 0.573(5) 1 calc PR A 1
C37 C 1.254(2) 0.8991(4) 0.2502(11) 0.077(5) Uani 0.573(5) 1 d P A 1
H37 H 1.3519 0.9100 0.2427 0.093 Uiso 0.573(5) 1 calc PR A 1
C38 C 1.219(2) 0.8947(5) 0.3225(9) 0.072(5) Uani 0.573(5) 1 d P A 1
H38 H 1.2815 0.9054 0.3645 0.087 Uiso 0.573(5) 1 calc PR A 1
C39 C 1.092(3) 0.8747(10) 0.3321(17) 0.088(8) Uani 0.573(5) 1 d P A 1
H39 H 1.0752 0.8677 0.3823 0.106 Uiso 0.573(5) 1 calc PR A 1
C40 C 0.984(4) 0.8638(11) 0.2733(13) 0.076(7) Uani 0.573(5) 1 d P A 1
H40 H 0.8880 0.8526 0.2820 0.091 Uiso 0.573(5) 1 calc PR A 1
C27A C 0.908(2) 0.7113(7) -0.0980(16) 0.086(9) Uani 0.427(5) 1 d PD A 2
H27D H 0.9731 0.7266 -0.1271 0.129 Uiso 0.427(5) 1 calc PR A 2
H27E H 0.8890 0.6880 -0.1240 0.129 Uiso 0.427(5) 1 calc PR A 2
H27F H 0.9623 0.7072 -0.0469 0.129 Uiso 0.427(5) 1 calc PR A 2
C28A C 0.6669(16) 0.7091(4) -0.0389(7) 0.091(6) Uani 0.427(5) 1 d PD A 2
H28D H 0.7343 0.7045 0.0087 0.137 Uiso 0.427(5) 1 calc PR A 2
H28E H 0.6320 0.6859 -0.0622 0.137 Uiso 0.427(5) 1 calc PR A 2
H28F H 0.5753 0.7233 -0.0281 0.137 Uiso 0.427(5) 1 calc PR A 2
C29A C 0.657(3) 0.7291(7) -0.1659(10) 0.126(14) Uani 0.427(5) 1 d PD A 2
H29D H 0.5577 0.7416 -0.1610 0.189 Uiso 0.427(5) 1 calc PR A 2
H29E H 0.6354 0.7039 -0.1816 0.189 Uiso 0.427(5) 1 calc PR A 2
H29F H 0.7119 0.7414 -0.2043 0.189 Uiso 0.427(5) 1 calc PR A 2
C30A C 0.773(3) 0.7671(4) -0.0636(14) 0.138(17) Uani 0.427(5) 1 d PD A 2
H30C H 0.6708 0.7759 -0.0494 0.165 Uiso 0.427(5) 1 calc PR A 2
H30D H 0.8049 0.7832 -0.1040 0.165 Uiso 0.427(5) 1 calc PR A 2
C31A C 0.896(2) 0.7683(8) 0.0057(11) 0.141(17) Uani 0.427(5) 1 d PD A 2
H31C H 0.9606 0.7459 0.0102 0.169 Uiso 0.427(5) 1 calc PR A 2
H31D H 0.9655 0.7897 0.0047 0.169 Uiso 0.427(5) 1 calc PR A 2
C32A C 0.7898(14) 0.7710(3) 0.0689(6) 0.046(4) Uani 0.427(5) 1 d PD A 2
H32C H 0.7639 0.7469 0.0889 0.055 Uiso 0.427(5) 1 calc PR A 2
H32D H 0.6921 0.7846 0.0529 0.055 Uiso 0.427(5) 1 calc PR A 2
C33A C 0.9025(16) 0.7924(3) 0.1255(6) 0.049(4) Uani 0.427(5) 1 d PD A 2
H33C H 1.0117 0.7856 0.1183 0.059 Uiso 0.427(5) 1 calc PR A 2
H33D H 0.8843 0.7855 0.1779 0.059 Uiso 0.427(5) 1 calc PR A 2
C34A C 0.8837(15) 0.8339(3) 0.1165(6) 0.059(5) Uani 0.427(5) 1 d PD A 2
H34C H 0.9073 0.8414 0.0653 0.071 Uiso 0.427(5) 1 calc PR A 2
H34D H 0.7745 0.8410 0.1225 0.071 Uiso 0.427(5) 1 calc PR A 2
C35A C 0.9984(15) 0.8523(3) 0.1781(6) 0.054(5) Uani 0.427(5) 1 d PRD A 2
C36A C 1.1435(15) 0.8662(3) 0.1670(6) 0.064(6) Uani 0.427(5) 1 d PRD A 2
H36A H 1.1721 0.8652 0.1167 0.077 Uiso 0.427(5) 1 calc PR A 2
C37A C 1.252(2) 0.8817(7) 0.2218(9) 0.072(9) Uani 0.427(5) 1 d PD A 2
H37A H 1.3502 0.8902 0.2093 0.087 Uiso 0.427(5) 1 calc PR A 2
C38A C 1.212(3) 0.8843(6) 0.2956(10) 0.050(6) Uani 0.427(5) 1 d PDU A 2
H38A H 1.2830 0.8948 0.3345 0.060 Uiso 0.427(5) 1 calc PR A 2
C39A C 1.067(4) 0.8715(13) 0.312(2) 0.062(11) Uani 0.427(5) 1 d PDU A 2
H39A H 1.0355 0.8738 0.3618 0.074 Uiso 0.427(5) 1 calc PR A 2
C40A C 0.971(6) 0.8552(16) 0.2537(12) 0.069(10) Uani 0.427(5) 1 d PD A 2
H40A H 0.8757 0.8449 0.2668 0.083 Uiso 0.427(5) 1 calc PR A 2
N1 N 0.0105(5) 1.00724(17) 0.7479(2) 0.0690(16) Uani 1 1 d . . .
N2 N 0.7661(11) 0.7424(3) -0.1390(5) 0.061(3) Uani 0.573(5) 1 d PD A 1
N2A N 0.7563(15) 0.7296(4) -0.0919(8) 0.087(6) Uani 0.427(5) 1 d PD A 2
Ni1 Ni 0.63745(9) 0.00036(2) 0.42525(4) 0.0611(2) Uani 1 1 d . . .
Ni2 Ni 0.66820(7) 0.030991(17) 0.96013(3) 0.03668(18) Uani 1 1 d . . .
S1 S 0.5463(2) -0.04609(5) 0.35960(9) 0.0751(5) Uani 1 1 d . . .
S2 S 0.7993(2) -0.03181(5) 0.49996(8) 0.0722(5) Uani 1 1 d . . .
S3 S 0.6334(2) -0.12572(5) 0.37211(11) 0.0867(6) Uani 1 1 d . . .
S4 S 0.8627(3) -0.11275(5) 0.50224(9) 0.0993(7) Uani 1 1 d . . .
S5 S 0.8153(3) -0.18780(6) 0.44260(11) 0.1254(9) Uani 1 1 d . . .
S6 S 0.47523(19) 0.03157(5) 0.34873(9) 0.0695(5) Uani 1 1 d . . .
S7 S 0.7283(2) 0.04764(5) 0.48824(8) 0.0742(5) Uani 1 1 d . . .
S8 S 0.4083(2) 0.11219(5) 0.34064(10) 0.0774(6) Uani 1 1 d . . .
S9 S 0.6360(2) 0.12721(5) 0.47045(9) 0.0788(6) Uani 1 1 d . . .
S10 S 0.4554(2) 0.18838(6) 0.39346(12) 0.0973(7) Uani 1 1 d . . .
S11 S 0.83265(17) 0.06238(4) 1.03587(7) 0.0481(4) Uani 1 1 d . . .
S12 S 0.52214(16) 0.07726(4) 0.92753(9) 0.0530(4) Uani 1 1 d . . .
S13 S 0.83659(19) 0.14304(4) 1.07388(8) 0.0597(4) Uani 1 1 d . . .
S14 S 0.55807(18) 0.15655(4) 0.97218(11) 0.0716(5) Uani 1 1 d . . .
S15 S 0.7150(2) 0.21881(4) 1.05600(12) 0.0839(6) Uani 1 1 d . . .
S16 S 0.80363(16) -0.01667(4) 0.99614(7) 0.0417(3) Uani 1 1 d . . .
S17 S 0.51425(15) 0.00128(4) 0.87729(7) 0.0417(3) Uani 1 1 d . . .
S18 S 0.77555(18) -0.09484(4) 0.93993(9) 0.0596(4) Uani 1 1 d . . .
S19 S 0.50809(17) -0.07774(4) 0.83189(8) 0.0499(4) Uani 1 1 d . . .
S20 S 0.6164(2) -0.15366(4) 0.84352(12) 0.0968(7) 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 1.374(8) . ?
C1 S1 1.724(7) . ?
C1 S3 1.730(7) . ?
C2 S2 1.717(7) . ?
C2 S4 1.726(7) . ?
C3 S5 1.663(7) . ?
C3 S3 1.706(7) . ?
C3 S4 1.730(7) . ?
C4 C5 1.364(8) . ?
C4 S6 1.722(6) . ?
C4 S8 1.754(6) . ?
C5 S7 1.686(7) . ?
C5 S9 1.758(7) . ?
C6 S10 1.648(7) . ?
C6 S9 1.721(7) . ?
C6 S8 1.740(7) . ?
C7 C8 1.338(6) . ?
C7 S17 1.714(5) . ?
C7 S19 1.751(5) . ?
C8 S16 1.721(5) . ?
C8 S18 1.742(5) . ?
C9 S20 1.647(6) . ?
C9 S18 1.707(6) . ?
C9 S19 1.744(6) . ?
C10 C11 1.315(7) . ?
C10 S14 1.742(5) . ?
C10 S12 1.745(6) . ?
C11 S11 1.728(5) . ?
C11 S13 1.744(5) . ?
C12 S15 1.658(6) . ?
C12 S13 1.715(6) . ?
C12 S14 1.724(6) . ?
C13 N1 1.480(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 N1 1.496(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 N1 1.510(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 N1 1.513(7) . ?
C16 C17 1.531(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.518(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.533(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.538(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.514(11) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C26 1.352(12) . ?
C21 C22 1.373(11) . ?
C22 C23 1.383(14) . ?
C22 H22 0.9500 . ?
C23 C24 1.368(15) . ?
C23 H23 0.9500 . ?
C24 C25 1.418(15) . ?
C24 H24 0.9500 . ?
C25 C26 1.365(14) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 N2 1.487(9) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N2 1.477(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 N2 1.479(8) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 N2 1.476(9) . ?
C30 C31 1.530(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.519(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.525(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.533(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.528(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.374(18) . ?
C35 C40 1.40(2) . ?
C36 C37 1.34(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.35(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.345(19) . ?
C38 H38 0.9500 . ?
C39 C40 1.37(3) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C27A N2A 1.479(9) . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A N2A 1.481(9) . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A N2A 1.480(9) . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A N2A 1.470(9) . ?
C30A C31A 1.526(10) . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C31A C32A 1.522(10) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C32A C33A 1.527(9) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C33A C34A 1.543(9) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C34A C35A 1.5390 . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C35A C36A 1.3805 . ?
C35A C40A 1.388(10) . ?
C36A C37A 1.386(10) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.388(9) . ?
C37A H37A 0.9500 . ?
C38A C39A 1.387(10) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.386(10) . ?
C39A H39A 0.9500 . ?
C40A H40A 0.9500 . ?
Ni1 S2 2.1586(19) . ?
Ni1 S6 2.1591(19) . ?
Ni1 S1 2.1630(19) . ?
Ni1 S7 2.1641(19) . ?
Ni2 S12 2.1542(16) . ?
Ni2 S17 2.1559(15) . ?
Ni2 S16 2.1605(15) . ?
Ni2 S11 2.1660(16) . ?



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 120.6(5) . . ?
C2 C1 S3 116.9(6) . . ?
S1 C1 S3 122.5(4) . . ?
C1 C2 S2 121.6(6) . . ?
C1 C2 S4 115.2(6) . . ?
S2 C2 S4 123.2(4) . . ?
S5 C3 S3 123.1(5) . . ?
S5 C3 S4 122.2(5) . . ?
S3 C3 S4 114.7(4) . . ?
C5 C4 S6 121.1(5) . . ?
C5 C4 S8 118.0(5) . . ?
S6 C4 S8 120.9(4) . . ?
C4 C5 S7 122.2(5) . . ?
C4 C5 S9 113.7(5) . . ?
S7 C5 S9 124.1(4) . . ?
S10 C6 S9 124.0(4) . . ?
S10 C6 S8 122.5(4) . . ?
S9 C6 S8 113.5(4) . . ?
C8 C7 S17 122.5(4) . . ?
C8 C7 S19 116.3(4) . . ?
S17 C7 S19 121.1(3) . . ?
C7 C8 S16 120.6(4) . . ?
C7 C8 S18 116.2(4) . . ?
S16 C8 S18 123.2(3) . . ?
S20 C9 S18 126.0(4) . . ?
S20 C9 S19 120.6(3) . . ?
S18 C9 S19 113.4(3) . . ?
C11 C10 S14 117.3(5) . . ?
C11 C10 S12 121.9(4) . . ?
S14 C10 S12 120.8(4) . . ?
C10 C11 S11 121.8(4) . . ?
C10 C11 S13 115.5(4) . . ?
S11 C11 S13 122.6(3) . . ?
S15 C12 S13 124.3(4) . . ?
S15 C12 S14 122.7(4) . . ?
S13 C12 S14 112.9(3) . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 C17 116.7(5) . . ?
N1 C16 H16A 108.1 . . ?
C17 C16 H16A 108.1 . . ?
N1 C16 H16B 108.1 . . ?
C17 C16 H16B 108.1 . . ?
H16A C16 H16B 107.3 . . ?
C18 C17 C16 110.3(6) . . ?
C18 C17 H17A 109.6 . . ?
C16 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
C16 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
C17 C18 C19 117.2(6) . . ?
C17 C18 H18A 108.0 . . ?
C19 C18 H18A 108.0 . . ?
C17 C18 H18B 108.0 . . ?
C19 C18 H18B 108.0 . . ?
H18A C18 H18B 107.3 . . ?
C18 C19 C20 111.6(6) . . ?
C18 C19 H19A 109.3 . . ?
C20 C19 H19A 109.3 . . ?
C18 C19 H19B 109.3 . . ?
C20 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C21 C20 C19 118.1(7) . . ?
C21 C20 H20A 107.8 . . ?
C19 C20 H20A 107.8 . . ?
C21 C20 H20B 107.8 . . ?
C19 C20 H20B 107.8 . . ?
H20A C20 H20B 107.1 . . ?
C26 C21 C22 121.3(11) . . ?
C26 C21 C20 121.3(10) . . ?
C22 C21 C20 117.2(11) . . ?
C21 C22 C23 119.3(12) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C24 C23 C22 120.5(13) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 118.7(16) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
C26 C25 C24 119.9(14) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C21 C26 C25 120.1(12) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
N2 C30 C31 122.2(12) . . ?
N2 C30 H30A 106.8 . . ?
C31 C30 H30A 106.8 . . ?
N2 C30 H30B 106.8 . . ?
C31 C30 H30B 106.8 . . ?
H30A C30 H30B 106.6 . . ?
C32 C31 C30 129.3(13) . . ?
C32 C31 H31A 105.0 . . ?
C30 C31 H31A 105.0 . . ?
C32 C31 H31B 105.0 . . ?
C30 C31 H31B 105.0 . . ?
H31A C31 H31B 105.8 . . ?
C31 C32 C33 130.1(12) . . ?
C31 C32 H32A 104.8 . . ?
C33 C32 H32A 104.8 . . ?
C31 C32 H32B 104.8 . . ?
C33 C32 H32B 104.8 . . ?
H32A C32 H32B 105.8 . . ?
C32 C33 C34 110.0(10) . . ?
C32 C33 H33A 109.7 . . ?
C34 C33 H33A 109.7 . . ?
C32 C33 H33B 109.7 . . ?
C34 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
C35 C34 C33 109.0(11) . . ?
C35 C34 H34A 109.9 . . ?
C33 C34 H34A 109.9 . . ?
C35 C34 H34B 109.9 . . ?
C33 C34 H34B 109.9 . . ?
H34A C34 H34B 108.3 . . ?
C36 C35 C40 120.3(15) . . ?
C36 C35 C34 118.9(15) . . ?
C40 C35 C34 120.7(16) . . ?
C37 C36 C35 118.5(16) . . ?
C37 C36 H36 120.8 . . ?
C35 C36 H36 120.8 . . ?
C36 C37 C38 123.3(17) . . ?
C36 C37 H37 118.4 . . ?
C38 C37 H37 118.4 . . ?
C39 C38 C37 117(2) . . ?
C39 C38 H38 121.5 . . ?
C37 C38 H38 121.5 . . ?
C38 C39 C40 124(3) . . ?
C38 C39 H39 118.2 . . ?
C40 C39 H39 118.2 . . ?
C39 C40 C35 116(2) . . ?
C39 C40 H40 121.8 . . ?
C35 C40 H40 121.8 . . ?
N2A C27A H27D 109.5 . . ?
N2A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
N2A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
N2A C28A H28D 109.5 . . ?
N2A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
N2A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
N2A C29A H29D 109.5 . . ?
N2A C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
N2A C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
N2A C30A C31A 109.3(16) . . ?
N2A C30A H30C 109.8 . . ?
C31A C30A H30C 109.8 . . ?
N2A C30A H30D 109.8 . . ?
C31A C30A H30D 109.8 . . ?
H30C C30A H30D 108.3 . . ?
C32A C31A C30A 100.0(16) . . ?
C32A C31A H31C 111.8 . . ?
C30A C31A H31C 111.8 . . ?
C32A C31A H31D 111.8 . . ?
C30A C31A H31D 111.8 . . ?
H31C C31A H31D 109.5 . . ?
C31A C32A C33A 97.3(12) . . ?
C31A C32A H32C 112.3 . . ?
C33A C32A H32C 112.3 . . ?
C31A C32A H32D 112.3 . . ?
C33A C32A H32D 112.3 . . ?
H32C C32A H32D 109.9 . . ?
C32A C33A C34A 113.1(10) . . ?
C32A C33A H33C 109.0 . . ?
C34A C33A H33C 109.0 . . ?
C32A C33A H33D 109.0 . . ?
C34A C33A H33D 109.0 . . ?
H33C C33A H33D 107.8 . . ?
C35A C34A C33A 108.2(6) . . ?
C35A C34A H34C 110.1 . . ?
C33A C34A H34C 110.1 . . ?
C35A C34A H34D 110.1 . . ?
C33A C34A H34D 110.1 . . ?
H34C C34A H34D 108.4 . . ?
C36A C35A C40A 111.2(18) . . ?
C36A C35A C34A 125.3 . . ?
C40A C35A C34A 123.4(18) . . ?
C35A C36A C37A 126.6(9) . . ?
C35A C36A H36A 116.7 . . ?
C37A C36A H36A 116.7 . . ?
C36A C37A C38A 118.0(16) . . ?
C36A C37A H37A 121.0 . . ?
C38A C37A H37A 121.0 . . ?
C39A C38A C37A 120(2) . . ?
C39A C38A H38A 120.1 . . ?
C37A C38A H38A 120.1 . . ?
C40A C39A C38A 117(3) . . ?
C40A C39A H39A 121.3 . . ?
C38A C39A H39A 121.3 . . ?
C39A C40A C35A 127(3) . . ?
C39A C40A H40A 116.6 . . ?
C35A C40A H40A 116.6 . . ?
C13 N1 C14 110.7(5) . . ?
C13 N1 C15 108.6(5) . . ?
C14 N1 C15 108.7(5) . . ?
C13 N1 C16 109.9(5) . . ?
C14 N1 C16 111.4(5) . . ?
C15 N1 C16 107.4(5) . . ?
C30 N2 C28 108.3(10) . . ?
C30 N2 C29 109.4(9) . . ?
C28 N2 C29 106.4(10) . . ?
C30 N2 C27 112.4(11) . . ?
C28 N2 C27 110.3(13) . . ?
C29 N2 C27 109.9(10) . . ?
C30A N2A C27A 113.7(11) . . ?
C30A N2A C29A 109.7(10) . . ?
C27A N2A C29A 110.6(12) . . ?
C30A N2A C28A 107.5(12) . . ?
C27A N2A C28A 109.6(15) . . ?
C29A N2A C28A 105.4(12) . . ?
S2 Ni1 S6 178.74(7) . . ?
S2 Ni1 S1 93.60(8) . . ?
S6 Ni1 S1 85.22(7) . . ?
S2 Ni1 S7 87.55(7) . . ?
S6 Ni1 S7 93.63(7) . . ?
S1 Ni1 S7 178.51(7) . . ?
S12 Ni2 S17 85.80(6) . . ?
S12 Ni2 S16 176.66(6) . . ?
S17 Ni2 S16 93.18(6) . . ?
S12 Ni2 S11 93.52(6) . . ?
S17 Ni2 S11 175.40(6) . . ?
S16 Ni2 S11 87.74(6) . . ?
C1 S1 Ni1 102.2(2) . . ?
C2 S2 Ni1 102.1(3) . . ?
C3 S3 C1 96.4(3) . . ?
C2 S4 C3 96.8(3) . . ?
C4 S6 Ni1 101.3(2) . . ?
C5 S7 Ni1 101.8(2) . . ?
C6 S8 C4 96.3(3) . . ?
C6 S9 C5 98.6(3) . . ?
C11 S11 Ni2 101.5(2) . . ?
C10 S12 Ni2 101.3(2) . . ?
C12 S13 C11 97.6(3) . . ?
C12 S14 C10 96.6(3) . . ?
C8 S16 Ni2 102.08(17) . . ?
C7 S17 Ni2 101.61(19) . . ?
C9 S18 C8 97.6(3) . . ?
C9 S19 C7 96.5(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











































































































































S1 C1 C2 S2 -2.3(7) . . . . ?
S3 C1 C2 S2 178.8(3) . . . . ?
S1 C1 C2 S4 179.6(3) . . . . ?
S3 C1 C2 S4 0.6(6) . . . . ?
S6 C4 C5 S7 2.5(7) . . . . ?
S8 C4 C5 S7 -177.9(3) . . . . ?
S6 C4 C5 S9 -179.8(3) . . . . ?
S8 C4 C5 S9 -0.3(6) . . . . ?
S17 C7 C8 S16 -2.9(6) . . . . ?
S19 C7 C8 S16 -179.6(2) . . . . ?
S17 C7 C8 S18 179.9(2) . . . . ?
S19 C7 C8 S18 3.3(5) . . . . ?
S14 C10 C11 S11 -176.6(2) . . . . ?
S12 C10 C11 S11 3.9(6) . . . . ?
S14 C10 C11 S13 -0.8(5) . . . . ?
S12 C10 C11 S13 179.6(2) . . . . ?
N1 C16 C17 C18 170.8(5) . . . . ?
C16 C17 C18 C19 171.9(6) . . . . ?
C17 C18 C19 C20 177.2(6) . . . . ?
C18 C19 C20 C21 176.9(7) . . . . ?
C19 C20 C21 C26 50.9(13) . . . . ?
C19 C20 C21 C22 -133.0(8) . . . . ?
C26 C21 C22 C23 -5.1(16) . . . . ?
C20 C21 C22 C23 178.8(10) . . . . ?
C21 C22 C23 C24 4(2) . . . . ?
C22 C23 C24 C25 -1(2) . . . . ?
C23 C24 C25 C26 0(2) . . . . ?
C22 C21 C26 C25 4.1(17) . . . . ?
C20 C21 C26 C25 -180.0(10) . . . . ?
C24 C25 C26 C21 -2(2) . . . . ?
N2 C30 C31 C32 126.5(17) . . . . ?
C30 C31 C32 C33 171.0(16) . . . . ?
C31 C32 C33 C34 -177.3(14) . . . . ?
C32 C33 C34 C35 179.5(12) . . . . ?
C33 C34 C35 C36 91.6(18) . . . . ?
C33 C34 C35 C40 -92(3) . . . . ?
C40 C35 C36 C37 4(3) . . . . ?
C34 C35 C36 C37 -179.5(13) . . . . ?
C35 C36 C37 C38 -6(2) . . . . ?
C36 C37 C38 C39 9(3) . . . . ?
C37 C38 C39 C40 -11(5) . . . . ?
C38 C39 C40 C35 9(6) . . . . ?
C36 C35 C40 C39 -5(5) . . . . ?
C34 C35 C40 C39 178(3) . . . . ?
N2A C30A C31A C32A -103.2(19) . . . . ?
C30A C31A C32A C33A -150.2(15) . . . . ?
C31A C32A C33A C34A 90.3(16) . . . . ?
C32A C33A C34A C35A 177.9(7) . . . . ?
C33A C34A C35A C36A 98.8(7) . . . . ?
C33A C34A C35A C40A -78(3) . . . . ?
C40A C35A C36A C37A 0(3) . . . . ?
C34A C35A C36A C37A -177.3(16) . . . . ?
C35A C36A C37A C38A -1(3) . . . . ?
C36A C37A C38A C39A 0(4) . . . . ?
C37A C38A C39A C40A 2(6) . . . . ?
C38A C39A C40A C35A -5(9) . . . . ?
C36A C35A C40A C39A 4(7) . . . . ?
C34A C35A C40A C39A -179(5) . . . . ?
C17 C16 N1 C13 55.9(7) . . . . ?
C17 C16 N1 C14 -67.2(7) . . . . ?
C17 C16 N1 C15 173.9(5) . . . . ?
C31 C30 N2 C28 -53.1(18) . . . . ?
C31 C30 N2 C29 -168.7(15) . . . . ?
C31 C30 N2 C27 69(2) . . . . ?
C31A C30A N2A C27A -46(2) . . . . ?
C31A C30A N2A C29A -170.8(18) . . . . ?
C31A C30A N2A C28A 75.1(18) . . . . ?
C2 C1 S1 Ni1 2.0(5) . . . . ?
S3 C1 S1 Ni1 -179.1(3) . . . . ?
S2 Ni1 S1 C1 -0.97(19) . . . . ?
S6 Ni1 S1 C1 178.60(19) . . . . ?
S7 Ni1 S1 C1 140(3) . . . . ?
C1 C2 S2 Ni1 1.2(5) . . . . ?
S4 C2 S2 Ni1 179.2(3) . . . . ?
S6 Ni1 S2 C2 -20(3) . . . . ?
S1 Ni1 S2 C2 0.10(19) . . . . ?
S7 Ni1 S2 C2 -178.96(19) . . . . ?
S5 C3 S3 C1 -178.0(4) . . . . ?
S4 C3 S3 C1 -0.7(4) . . . . ?
C2 C1 S3 C3 0.1(5) . . . . ?
S1 C1 S3 C3 -178.8(3) . . . . ?
C1 C2 S4 C3 -1.0(5) . . . . ?
S2 C2 S4 C3 -179.1(4) . . . . ?
S5 C3 S4 C2 178.3(4) . . . . ?
S3 C3 S4 C2 1.0(4) . . . . ?
C5 C4 S6 Ni1 -0.6(5) . . . . ?
S8 C4 S6 Ni1 179.8(2) . . . . ?
S2 Ni1 S6 C4 -160(3) . . . . ?
S1 Ni1 S6 C4 -179.97(18) . . . . ?
S7 Ni1 S6 C4 -0.90(18) . . . . ?
C4 C5 S7 Ni1 -2.9(5) . . . . ?
S9 C5 S7 Ni1 179.8(3) . . . . ?
S2 Ni1 S7 C5 -178.57(19) . . . . ?
S6 Ni1 S7 C5 1.87(19) . . . . ?
S1 Ni1 S7 C5 41(3) . . . . ?
S10 C6 S8 C4 -179.8(4) . . . . ?
S9 C6 S8 C4 -0.3(3) . . . . ?
C5 C4 S8 C6 0.4(5) . . . . ?
S6 C4 S8 C6 179.9(3) . . . . ?
S10 C6 S9 C5 179.7(4) . . . . ?
S8 C6 S9 C5 0.2(3) . . . . ?
C4 C5 S9 C6 0.0(5) . . . . ?
S7 C5 S9 C6 177.6(3) . . . . ?
C10 C11 S11 Ni2 -2.7(4) . . . . ?
S13 C11 S11 Ni2 -178.2(2) . . . . ?
S12 Ni2 S11 C11 0.72(16) . . . . ?
S17 Ni2 S11 C11 82.2(8) . . . . ?
S16 Ni2 S11 C11 -176.19(16) . . . . ?
C11 C10 S12 Ni2 -2.7(4) . . . . ?
S14 C10 S12 Ni2 177.8(2) . . . . ?
S17 Ni2 S12 C10 -174.77(17) . . . . ?
S16 Ni2 S12 C10 112.9(11) . . . . ?
S11 Ni2 S12 C10 0.68(17) . . . . ?
S15 C12 S13 C11 -179.0(3) . . . . ?
S14 C12 S13 C11 -1.3(3) . . . . ?
C10 C11 S13 C12 1.3(4) . . . . ?
S11 C11 S13 C12 177.0(3) . . . . ?
S15 C12 S14 C10 178.7(3) . . . . ?
S13 C12 S14 C10 0.9(3) . . . . ?
C11 C10 S14 C12 0.0(4) . . . . ?
S12 C10 S14 C12 179.5(3) . . . . ?
C7 C8 S16 Ni2 1.2(4) . . . . ?
S18 C8 S16 Ni2 178.1(2) . . . . ?
S12 Ni2 S16 C8 72.6(11) . . . . ?
S17 Ni2 S16 C8 0.44(16) . . . . ?
S11 Ni2 S16 C8 -175.06(15) . . . . ?
C8 C7 S17 Ni2 2.9(4) . . . . ?
S19 C7 S17 Ni2 179.4(2) . . . . ?
S12 Ni2 S17 C7 -178.34(16) . . . . ?
S16 Ni2 S17 C7 -1.52(16) . . . . ?
S11 Ni2 S17 C7 99.9(8) . . . . ?
S20 C9 S18 C8 -177.7(4) . . . . ?
S19 C9 S18 C8 2.1(3) . . . . ?
C7 C8 S18 C9 -3.3(4) . . . . ?
S16 C8 S18 C9 179.7(3) . . . . ?
S20 C9 S19 C7 179.1(3) . . . . ?
S18 C9 S19 C7 -0.7(3) . . . . ?
C8 C7 S19 C9 -1.5(4) . . . . ?
S17 C7 S19 C9 -178.2(3) . . . . ?



_diffrn_measured_fraction_theta_max 0.917

_diffrn_reflns_theta_full        25.00

_diffrn_measured_fraction_theta_full 0.995

_refine_diff_density_max         0.815

_refine_diff_density_min         -0.645

_refine_diff_density_rms         0.090



_database_code_depnum_ccdc_archive 'CCDC 935108'
