# 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_NiPt19
#TrackingRef 'NiPt19.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H11 Cl N5 Ni0.09 Pt0.91 S4'
_chemical_formula_weight         668.06

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'
Cl Cl 0.1484 0.1585 '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'
Pt Pt -1.7033 8.3905 '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                   12.291(9)
_cell_length_b                   26.77(2)
_cell_length_c                   7.409(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.408(6)
_cell_angle_gamma                90.00
_cell_volume                     2371(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      27.30

_exptl_crystal_description       club-shaped
_exptl_crystal_colour            dark
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1282
_exptl_absorpt_coefficient_mu    5.949
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.3825
_exptl_absorpt_correction_T_max  0.7552
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17757
_diffrn_reflns_av_R_equivalents  0.1588
_diffrn_reflns_av_sigmaI/netI    0.1645
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.28
_diffrn_reflns_theta_max         27.30
_reflns_number_total             5227
_reflns_number_gt                2951
_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)+(0.1160P)²+131.4353P] 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         5227
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2105
_refine_ls_R_factor_gt           0.1380
_refine_ls_wR_factor_ref         0.3735
_refine_ls_wR_factor_gt          0.3339
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.106
_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
Ni1 Ni 0.27335(4) 0.226079(19) 0.54066(6) 0.04791(12) Uani 0.0884(18) 1 d P . .
Pt1 Pt 0.27335(4) 0.226079(19) 0.54066(6) 0.04791(12) Uani 0.9116(18) 1 d P . .
S1 S 0.1282(2) 0.27933(13) 0.4412(5) 0.0632(10) Uani 1 1 d . . .
S2 S 0.3919(3) 0.29130(14) 0.6140(4) 0.0606(10) Uani 1 1 d . . .
S3 S 0.1604(3) 0.15807(13) 0.4512(4) 0.0616(10) Uani 1 1 d . . .
S4 S 0.4210(3) 0.17525(14) 0.6411(4) 0.0618(10) Uani 1 1 d . . .
Cl1 Cl 0.7467(4) 0.16983(15) 1.0014(4) 0.0985(16) Uani 1 1 d . . .
N1 N 0.0655(11) 0.4138(5) 0.3790(18) 0.089(5) Uani 1 1 d . . .
N2 N 0.4030(11) 0.4291(5) 0.6008(18) 0.094(5) Uani 1 1 d . . .
N3 N 0.1687(12) 0.0226(6) 0.401(2) 0.105(6) Uani 1 1 d . . .
N4 N 0.5128(10) 0.0467(5) 0.6582(18) 0.092(5) Uani 1 1 d . . .
N5 N 0.7810(8) 0.4227(4) 0.8790(13) 0.059(3) Uani 1 1 d . . .
C1 C 0.1230(10) 0.3811(6) 0.4244(18) 0.073(4) Uani 1 1 d . . .
C2 C 0.1944(8) 0.3364(4) 0.4766(12) 0.042(3) Uani 1 1 d . . .
C3 C 0.3061(8) 0.3431(4) 0.5510(12) 0.043(3) Uani 1 1 d . . .
C4 C 0.3578(9) 0.3907(5) 0.5781(18) 0.059(4) Uani 1 1 d . . .
C5 C 0.2076(12) 0.0604(6) 0.4430(19) 0.080(5) Uani 1 1 d . . .
C6 C 0.2560(10) 0.1090(5) 0.5037(14) 0.065(4) Uani 1 1 d . . .
C7 C 0.3679(10) 0.1160(5) 0.5825(14) 0.058(4) Uani 1 1 d . . .
C8 C 0.4425(11) 0.0748(5) 0.6218(16) 0.065(4) Uani 1 1 d . . .
C9 C 0.6853(10) 0.4384(5) 0.7734(16) 0.059(4) Uani 1 1 d . . .
H9A H 0.6187 0.4328 0.8093 0.071 Uiso 1 1 calc R . .
C10 C 0.6846(14) 0.4628(6) 0.612(2) 0.091(6) Uani 1 1 d . . .
H10A H 0.6180 0.4753 0.5405 0.109 Uiso 1 1 calc R . .
C11 C 0.7827(17) 0.4687(7) 0.556(2) 0.111(7) Uani 1 1 d . . .
H11A H 0.7821 0.4823 0.4401 0.133 Uiso 1 1 calc R . .
C12 C 0.8820(14) 0.4543(6) 0.673(3) 0.100(7) Uani 1 1 d . . .
H12A H 0.9497 0.4620 0.6441 0.120 Uiso 1 1 calc R . .
C13 C 0.8808(11) 0.4291(5) 0.829(2) 0.073(4) Uani 1 1 d . . .
H13A H 0.9466 0.4161 0.9020 0.087 Uiso 1 1 calc R . .
C14 C 0.7797(12) 0.3968(5) 1.0576(16) 0.073(5) Uani 1 1 d . . .
H14A H 0.7146 0.4073 1.1008 0.088 Uiso 1 1 calc R . .
H14B H 0.8460 0.4058 1.1511 0.088 Uiso 1 1 calc R . .
C15 C 0.7767(9) 0.3402(5) 1.0291(14) 0.054(3) Uani 1 1 d . . .
C16 C 0.6700(11) 0.3157(6) 0.9686(18) 0.073(5) Uani 1 1 d . . .
H16A H 0.6053 0.3349 0.9393 0.087 Uiso 1 1 calc R . .
C17 C 0.6614(14) 0.2640(6) 0.9529(18) 0.083(5) Uani 1 1 d . . .
H17A H 0.5924 0.2490 0.9059 0.100 Uiso 1 1 calc R . .
C18 C 0.7562(12) 0.2354(4) 1.0079(13) 0.060(4) Uani 1 1 d . . .
C19 C 0.8605(11) 0.2576(6) 1.0771(19) 0.074(4) Uani 1 1 d . . .
H19A H 0.9240 0.2379 1.1138 0.089 Uiso 1 1 calc R . .
C20 C 0.8691(10) 0.3091(6) 1.091(2) 0.080(5) Uani 1 1 d . . .
H20A H 0.9383 0.3233 1.1427 0.096 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 S4 2.253(3) . ?
Ni1 S2 2.258(4) . ?
Ni1 S1 2.269(3) . ?
Ni1 S3 2.292(4) . ?
S1 C2 1.722(11) . ?
S2 C3 1.738(11) . ?
S3 C6 1.744(14) . ?
S4 C7 1.732(13) . ?
Cl1 C18 1.760(12) . ?
N1 C1 1.127(18) . ?
N2 C4 1.162(17) . ?
N3 C5 1.13(2) . ?
N4 C8 1.129(18) . ?
N5 C9 1.321(14) . ?
N5 C13 1.372(18) . ?
N5 C14 1.497(16) . ?
C1 C2 1.481(17) . ?
C2 C3 1.367(13) . ?
C3 C4 1.417(16) . ?
C5 C6 1.46(2) . ?
C6 C7 1.377(16) . ?
C7 C8 1.421(18) . ?
C9 C10 1.36(2) . ?
C9 H9A 0.9300 . ?
C10 C11 1.37(3) . ?
C10 H10A 0.9300 . ?
C11 C12 1.38(2) . ?
C11 H11A 0.9300 . ?
C12 C13 1.34(2) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C15 1.527(19) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C20 1.399(17) . ?
C15 C16 1.442(17) . ?
C16 C17 1.39(2) . ?
C16 H16A 0.9300 . ?
C17 C18 1.37(2) . ?
C17 H17A 0.9300 . ?
C18 C19 1.398(19) . ?
C19 C20 1.38(2) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?

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
S4 Ni1 S2 87.84(13) . . ?
S4 Ni1 S1 178.24(12) . . ?
S2 Ni1 S1 90.41(13) . . ?
S4 Ni1 S3 90.19(13) . . ?
S2 Ni1 S3 175.85(13) . . ?
S1 Ni1 S3 91.56(13) . . ?
C2 S1 Ni1 101.5(4) . . ?
C3 S2 Ni1 103.6(4) . . ?
C6 S3 Ni1 101.6(4) . . ?
C7 S4 Ni1 104.0(4) . . ?
C9 N5 C13 121.9(11) . . ?
C9 N5 C14 118.7(11) . . ?
C13 N5 C14 119.4(10) . . ?
N1 C1 C2 177.0(14) . . ?
C3 C2 C1 118.6(10) . . ?
C3 C2 S1 124.9(8) . . ?
C1 C2 S1 116.5(8) . . ?
C2 C3 C4 123.3(10) . . ?
C2 C3 S2 119.6(8) . . ?
C4 C3 S2 117.0(7) . . ?
N2 C4 C3 178.1(13) . . ?
N3 C5 C6 177.8(17) . . ?
C7 C6 C5 123.2(13) . . ?
C7 C6 S3 123.2(11) . . ?
C5 C6 S3 113.5(9) . . ?
C6 C7 C8 121.0(12) . . ?
C6 C7 S4 120.8(10) . . ?
C8 C7 S4 118.2(9) . . ?
N4 C8 C7 170.7(15) . . ?
N5 C9 C10 119.8(13) . . ?
N5 C9 H9A 120.1 . . ?
C10 C9 H9A 120.1 . . ?
C9 C10 C11 119.8(14) . . ?
C9 C10 H10A 120.1 . . ?
C11 C10 H10A 120.1 . . ?
C10 C11 C12 119.1(15) . . ?
C10 C11 H11A 120.5 . . ?
C12 C11 H11A 120.5 . . ?
C13 C12 C11 120.0(17) . . ?
C13 C12 H12A 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C12 C13 N5 119.0(12) . . ?
C12 C13 H13A 120.5 . . ?
N5 C13 H13A 120.5 . . ?
N5 C14 C15 110.0(10) . . ?
N5 C14 H14A 109.7 . . ?
C15 C14 H14A 109.7 . . ?
N5 C14 H14B 109.7 . . ?
C15 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C20 C15 C16 116.1(12) . . ?
C20 C15 C14 123.6(11) . . ?
C16 C15 C14 119.1(11) . . ?
C17 C16 C15 121.8(13) . . ?
C17 C16 H16A 119.1 . . ?
C15 C16 H16A 119.1 . . ?
C18 C17 C16 119.0(14) . . ?
C18 C17 H17A 120.5 . . ?
C16 C17 H17A 120.5 . . ?
C17 C18 C19 121.0(12) . . ?
C17 C18 Cl1 120.0(11) . . ?
C19 C18 Cl1 118.9(10) . . ?
C20 C19 C18 119.9(12) . . ?
C20 C19 H19A 120.1 . . ?
C18 C19 H19A 120.1 . . ?
C19 C20 C15 121.8(12) . . ?
C19 C20 H20A 119.1 . . ?
C15 C20 H20A 119.1 . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        27.30
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         3.945
_refine_diff_density_min         -5.995
_refine_diff_density_rms         0.345
_database_code_depnum_ccdc_archive 'CCDC 892052'
#######################################################################
#
#                 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_NiPt28
#TrackingRef 'NiPt28.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H11 Cl N5 Ni0.21 Pt0.79 S4'
_chemical_formula_weight         651.53

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'
Cl Cl 0.1484 0.1585 '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'
Pt Pt -1.7033 8.3905 '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                   12.173(5)
_cell_length_b                   26.453(11)
_cell_length_c                   7.339(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.596(5)
_cell_angle_gamma                90.00
_cell_volume                     2297.0(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      26.92

_exptl_crystal_description       club-shaped
_exptl_crystal_colour            dark
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1258
_exptl_absorpt_coefficient_mu    5.503
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.4057
_exptl_absorpt_correction_T_max  0.7704
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16958
_diffrn_reflns_av_R_equivalents  0.1374
_diffrn_reflns_av_sigmaI/netI    0.1315
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         26.92
_reflns_number_total             4847
_reflns_number_gt                2827
_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)+(0.1105P)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     SHELXL
_refine_ls_extinction_coef       0.00062(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4847
_refine_ls_number_parameters     282
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1340
_refine_ls_R_factor_gt           0.0790
_refine_ls_wR_factor_ref         0.2152
_refine_ls_wR_factor_gt          0.1821
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_restrained_S_all      0.975
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.726957(18) 0.225968(7) 0.45939(3) 0.04774(7) Uani 0.2096(9) 1 d P . .
Pt1 Pt 0.726957(18) 0.225968(7) 0.45939(3) 0.04774(7) Uani 0.7904(9) 1 d P . .
S1 S 0.83890(11) 0.15872(4) 0.55223(18) 0.0588(4) Uani 1 1 d . . .
S2 S 0.58033(11) 0.17462(5) 0.35671(18) 0.0604(4) Uani 1 1 d . . .
S3 S 0.87175(12) 0.27930(4) 0.55878(18) 0.0574(4) Uani 1 1 d . . .
S4 S 0.60932(11) 0.29125(5) 0.38167(18) 0.0580(4) Uani 1 1 d . . .
Cl1 Cl 0.25363(16) 0.33011(6) 0.4978(2) 0.1012(7) Uani 1 1 d . . .
N1 N 0.8304(4) 0.02230(16) 0.6070(7) 0.0910(19) Uani 1 1 d . . .
N2 N 0.4864(4) 0.04618(18) 0.3431(8) 0.100(2) Uani 1 1 d . . .
N3 N 0.9377(4) 0.41380(15) 0.6277(7) 0.0907(19) Uani 1 1 d . . .
N4 N 0.5958(4) 0.42810(17) 0.3965(8) 0.096(2) Uani 1 1 d . . .
N5 N 0.2201(3) 0.07772(13) 0.6201(5) 0.0566(13) Uani 1 1 d . . .
C1 C 0.7921(4) 0.0598(2) 0.5575(7) 0.0656(18) Uani 1 1 d . . .
C2 C 0.7481(4) 0.10875(19) 0.5029(6) 0.0655(18) Uani 1 1 d . . .
C3 C 0.6356(4) 0.11545(16) 0.4159(6) 0.0536(14) Uani 1 1 d . . .
C4 C 0.5581(5) 0.07527(19) 0.3797(7) 0.0723(19) Uani 1 1 d . . .
C5 C 0.8775(4) 0.38066(19) 0.5803(7) 0.0673(17) Uani 1 1 d . . .
C6 C 0.8080(4) 0.33821(16) 0.5184(6) 0.0496(14) Uani 1 1 d . . .
C7 C 0.6948(4) 0.34157(17) 0.4484(6) 0.0503(14) Uani 1 1 d . . .
C8 C 0.6428(5) 0.39087(18) 0.4198(7) 0.0686(18) Uani 1 1 d . . .
C9 C 0.1244(5) 0.07120(18) 0.6716(8) 0.0718(18) Uani 1 1 d . . .
H9 H 0.0576 0.0834 0.5955 0.086 Uiso 1 1 calc R . .
C10 C 0.1214(6) 0.0471(2) 0.8331(9) 0.097(2) Uani 1 1 d . . .
H10 H 0.0535 0.0421 0.8679 0.117 Uiso 1 1 calc R . .
C11 C 0.2205(5) 0.0305(2) 0.9422(8) 0.093(3) Uani 1 1 d . . .
H11 H 0.2211 0.0143 1.0550 0.112 Uiso 1 1 calc R . .
C12 C 0.3199(5) 0.03716(19) 0.8883(8) 0.082(2) Uani 1 1 d . . .
H12 H 0.3881 0.0254 0.9615 0.098 Uiso 1 1 calc R . .
C13 C 0.3150(5) 0.06129(17) 0.7257(8) 0.0723(19) Uani 1 1 d . . .
H13 H 0.3816 0.0665 0.6870 0.087 Uiso 1 1 calc R . .
C14 C 0.2201(4) 0.10470(19) 0.4434(6) 0.0667(18) Uani 1 1 d . . .
H14A H 0.1517 0.0962 0.3506 0.080 Uiso 1 1 calc R . .
H14B H 0.2840 0.0933 0.3965 0.080 Uiso 1 1 calc R . .
C15 C 0.2266(4) 0.16113(19) 0.4675(6) 0.0554(15) Uani 1 1 d . . .
C16 C 0.1316(5) 0.19073(19) 0.4157(7) 0.0729(19) Uani 1 1 d . . .
H16 H 0.0613 0.1755 0.3741 0.088 Uiso 1 1 calc R . .
C17 C 0.1393(5) 0.2428(2) 0.4247(7) 0.0676(18) Uani 1 1 d . . .
H17 H 0.0753 0.2628 0.3852 0.081 Uiso 1 1 calc R . .
C18 C 0.2407(5) 0.26388(18) 0.4913(6) 0.0599(17) Uani 1 1 d . . .
C19 C 0.3380(5) 0.23667(18) 0.5494(8) 0.073(2) Uani 1 1 d . . .
H19 H 0.4071 0.2524 0.5966 0.087 Uiso 1 1 calc R . .
C20 C 0.3291(4) 0.18454(19) 0.5348(7) 0.0657(17) Uani 1 1 d . . .
H20 H 0.3940 0.1649 0.5713 0.079 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 S2 2.2285(14) . ?
Ni1 S4 2.2304(14) . ?
Ni1 S3 2.2416(14) . ?
Ni1 S1 2.2471(14) . ?
S1 C2 1.706(5) . ?
S2 C3 1.719(4) . ?
S3 C6 1.735(4) . ?
S4 C7 1.689(5) . ?
Cl1 C18 1.759(5) . ?
N1 C1 1.119(6) . ?
N2 C4 1.147(7) . ?
N3 C5 1.143(6) . ?
N4 C8 1.132(7) . ?
N5 C13 1.305(6) . ?
N5 C9 1.318(7) . ?
N5 C14 1.480(6) . ?
C1 C2 1.423(7) . ?
C2 C3 1.380(7) . ?
C3 C4 1.404(7) . ?
C5 C6 1.415(7) . ?
C6 C7 1.355(7) . ?
C7 C8 1.443(7) . ?
C9 C10 1.354(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.355(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.370(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.342(8) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.503(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.373(7) . ?
C15 C20 1.377(7) . ?
C16 C17 1.381(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.337(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.366(8) . ?
C19 C20 1.385(7) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Ni1 S4 88.30(6) . . ?
S2 Ni1 S3 178.50(4) . . ?
S4 Ni1 S3 90.25(6) . . ?
S2 Ni1 S1 90.03(5) . . ?
S4 Ni1 S1 176.10(5) . . ?
S3 Ni1 S1 91.44(5) . . ?
C2 S1 Ni1 103.46(18) . . ?
C3 S2 Ni1 103.58(16) . . ?
C6 S3 Ni1 102.92(16) . . ?
C7 S4 Ni1 102.78(17) . . ?
C13 N5 C9 120.3(5) . . ?
C13 N5 C14 119.9(5) . . ?
C9 N5 C14 119.8(4) . . ?
N1 C1 C2 176.8(5) . . ?
C3 C2 C1 120.9(5) . . ?
C3 C2 S1 121.4(4) . . ?
C1 C2 S1 117.6(4) . . ?
C2 C3 C4 122.7(4) . . ?
C2 C3 S2 121.4(4) . . ?
C4 C3 S2 115.8(4) . . ?
N2 C4 C3 172.9(6) . . ?
N3 C5 C6 176.8(6) . . ?
C7 C6 C5 123.2(4) . . ?
C7 C6 S3 119.8(3) . . ?
C5 C6 S3 116.6(4) . . ?
C6 C7 C8 119.1(4) . . ?
C6 C7 S4 124.1(4) . . ?
C8 C7 S4 116.8(4) . . ?
N4 C8 C7 175.8(6) . . ?
N5 C9 C10 121.4(5) . . ?
N5 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C9 C10 C11 117.8(7) . . ?
C9 C10 H10 121.1 . . ?
C11 C10 H10 121.1 . . ?
C10 C11 C12 120.8(6) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C13 C12 C11 117.4(5) . . ?
C13 C12 H12 121.3 . . ?
C11 C12 H12 121.3 . . ?
N5 C13 C12 122.3(6) . . ?
N5 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
N5 C14 C15 112.8(4) . . ?
N5 C14 H14A 109.0 . . ?
C15 C14 H14A 109.0 . . ?
N5 C14 H14B 109.0 . . ?
C15 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C16 C15 C20 118.4(5) . . ?
C16 C15 C14 121.1(4) . . ?
C20 C15 C14 120.4(4) . . ?
C15 C16 C17 120.8(5) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 118.7(5) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
C17 C18 C19 123.5(5) . . ?
C17 C18 Cl1 119.6(4) . . ?
C19 C18 Cl1 116.8(4) . . ?
C18 C19 C20 117.0(5) . . ?
C18 C19 H19 121.5 . . ?
C20 C19 H19 121.5 . . ?
C15 C20 C19 121.5(5) . . ?
C15 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        26.92
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         4.164
_refine_diff_density_min         -3.511
_refine_diff_density_rms         0.259
_database_code_depnum_ccdc_archive 'CCDC 892053'
#######################################################################
#
#                 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_NiPt37
#TrackingRef 'NiPt37.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H11 Cl N5 Ni0.34 Pt0.66 S4'
_chemical_formula_weight         634.28

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'
Cl Cl 0.1484 0.1585 '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'
Pt Pt -1.7033 8.3905 '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                   12.187(2)
_cell_length_b                   26.477(5)
_cell_length_c                   7.3604(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.279(2)
_cell_angle_gamma                90.00
_cell_volume                     2311.5(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      26.16

_exptl_crystal_description       club-shaped
_exptl_crystal_colour            dark
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1233
_exptl_absorpt_coefficient_mu    4.807
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.4465
_exptl_absorpt_correction_T_max  0.7951
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16735
_diffrn_reflns_av_R_equivalents  0.2519
_diffrn_reflns_av_sigmaI/netI    0.1592
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         26.16
_reflns_number_total             4563
_reflns_number_gt                3261
_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)+(0.1313P)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     SHELXL
_refine_ls_extinction_coef       0.0021(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4563
_refine_ls_number_parameters     282
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0837
_refine_ls_wR_factor_ref         0.2338
_refine_ls_wR_factor_gt          0.2166
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.72758(4) 0.225825(19) 0.45948(6) 0.0456(3) Uani 0.336(7) 1 d P . .
Pt1 Pt 0.72758(4) 0.225825(19) 0.45948(6) 0.0456(3) Uani 0.664(7) 1 d P . .
S1 S 0.8403(2) 0.15907(11) 0.5516(4) 0.0582(8) Uani 1 1 d . . .
S2 S 0.5822(2) 0.17508(11) 0.3572(4) 0.0603(8) Uani 1 1 d . . .
S3 S 0.8711(2) 0.27877(10) 0.5590(5) 0.0562(8) Uani 1 1 d . . .
S4 S 0.6105(2) 0.29087(12) 0.3821(4) 0.0577(8) Uani 1 1 d . . .
Cl1 Cl 0.2554(4) 0.33068(14) 0.4995(5) 0.1010(15) Uani 1 1 d . . .
N1 N 0.8306(11) 0.0226(5) 0.6050(19) 0.099(4) Uani 1 1 d . . .
N2 N 0.4858(11) 0.0447(4) 0.3427(19) 0.100(4) Uani 1 1 d . . .
N3 N 0.9395(10) 0.4133(4) 0.6266(18) 0.091(4) Uani 1 1 d . . .
N4 N 0.5958(10) 0.4286(4) 0.4027(19) 0.093(4) Uani 1 1 d . . .
N5 N 0.2206(8) 0.0776(3) 0.6171(12) 0.058(2) Uani 1 1 d . . .
C1 C 0.7903(10) 0.0605(5) 0.5574(17) 0.067(3) Uani 1 1 d . . .
C2 C 0.7468(10) 0.1093(5) 0.5017(16) 0.058(3) Uani 1 1 d . . .
C3 C 0.6369(9) 0.1161(4) 0.4131(15) 0.056(3) Uani 1 1 d . . .
C4 C 0.5585(11) 0.0757(5) 0.3794(17) 0.073(3) Uani 1 1 d . . .
C5 C 0.8793(11) 0.3802(5) 0.5853(17) 0.070(3) Uani 1 1 d . . .
C6 C 0.8099(11) 0.3379(4) 0.5260(13) 0.054(3) Uani 1 1 d . . .
C7 C 0.6990(9) 0.3415(4) 0.4471(12) 0.048(2) Uani 1 1 d . . .
C8 C 0.6425(10) 0.3898(4) 0.4215(15) 0.060(3) Uani 1 1 d . . .
C9 C 0.1234(13) 0.0717(4) 0.668(2) 0.084(4) Uani 1 1 d . . .
H9 H 0.0571 0.0840 0.5925 0.101 Uiso 1 1 calc R . .
C10 C 0.1202(16) 0.0477(6) 0.830(3) 0.102(5) Uani 1 1 d . . .
H10 H 0.0517 0.0432 0.8635 0.122 Uiso 1 1 calc R . .
C11 C 0.2189(17) 0.0300(6) 0.945(2) 0.100(6) Uani 1 1 d . . .
H11 H 0.2174 0.0139 1.0569 0.120 Uiso 1 1 calc R . .
C12 C 0.3202(13) 0.0365(5) 0.8922(19) 0.083(4) Uani 1 1 d . . .
H12 H 0.3881 0.0250 0.9657 0.100 Uiso 1 1 calc R . .
C13 C 0.3150(10) 0.0610(4) 0.7255(17) 0.065(3) Uani 1 1 d . . .
H13 H 0.3819 0.0660 0.6873 0.078 Uiso 1 1 calc R . .
C14 C 0.2196(10) 0.1034(5) 0.4430(14) 0.069(4) Uani 1 1 d . . .
H14A H 0.1505 0.0952 0.3525 0.083 Uiso 1 1 calc R . .
H14B H 0.2825 0.0917 0.3939 0.083 Uiso 1 1 calc R . .
C15 C 0.2277(9) 0.1606(5) 0.4706(13) 0.056(3) Uani 1 1 d . . .
C16 C 0.1306(10) 0.1911(5) 0.4126(18) 0.068(3) Uani 1 1 d . . .
H16 H 0.0608 0.1762 0.3655 0.081 Uiso 1 1 calc R . .
C17 C 0.1393(13) 0.2431(6) 0.426(2) 0.077(4) Uani 1 1 d . . .
H17 H 0.0753 0.2633 0.3922 0.092 Uiso 1 1 calc R . .
C18 C 0.2445(13) 0.2647(5) 0.4897(17) 0.067(4) Uani 1 1 d . . .
C19 C 0.3382(11) 0.2357(5) 0.544(2) 0.073(4) Uani 1 1 d . . .
H19 H 0.4079 0.2510 0.5895 0.088 Uiso 1 1 calc R . .
C20 C 0.3307(9) 0.1850(5) 0.5334(19) 0.070(3) Uani 1 1 d . . .
H20 H 0.3960 0.1658 0.5688 0.084 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 S2 2.214(3) . ?
Ni1 S4 2.226(3) . ?
Ni1 S3 2.230(3) . ?
Ni1 S1 2.245(3) . ?
S1 C2 1.726(13) . ?
S2 C3 1.711(11) . ?
S3 C6 1.727(12) . ?
S4 C7 1.717(11) . ?
Cl1 C18 1.751(14) . ?
N1 C1 1.136(16) . ?
N2 C4 1.194(16) . ?
N3 C5 1.138(15) . ?
N4 C8 1.168(15) . ?
N5 C13 1.316(13) . ?
N5 C9 1.333(16) . ?
N5 C14 1.449(14) . ?
C1 C2 1.420(17) . ?
C2 C3 1.360(15) . ?
C3 C4 1.417(17) . ?
C5 C6 1.411(16) . ?
C6 C7 1.346(16) . ?
C7 C8 1.445(16) . ?
C9 C10 1.36(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.39(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.39(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.376(17) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.529(17) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C20 1.393(16) . ?
C15 C16 1.415(16) . ?
C16 C17 1.382(19) . ?
C16 H16 0.9300 . ?
C17 C18 1.38(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.36(2) . ?
C19 C20 1.347(17) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Ni1 S4 88.08(11) . . ?
S2 Ni1 S3 178.41(10) . . ?
S4 Ni1 S3 90.36(11) . . ?
S2 Ni1 S1 90.64(11) . . ?
S4 Ni1 S1 176.47(11) . . ?
S3 Ni1 S1 90.94(10) . . ?
C2 S1 Ni1 102.1(4) . . ?
C3 S2 Ni1 103.6(4) . . ?
C6 S3 Ni1 104.0(4) . . ?
C7 S4 Ni1 102.0(4) . . ?
C13 N5 C9 119.9(11) . . ?
C13 N5 C14 121.5(10) . . ?
C9 N5 C14 118.5(10) . . ?
N1 C1 C2 176.4(14) . . ?
C3 C2 C1 121.4(11) . . ?
C3 C2 S1 122.0(9) . . ?
C1 C2 S1 116.7(9) . . ?
C2 C3 C4 122.2(11) . . ?
C2 C3 S2 121.6(9) . . ?
C4 C3 S2 115.9(8) . . ?
N2 C4 C3 174.3(13) . . ?
N3 C5 C6 175.9(16) . . ?
C7 C6 C5 123.3(10) . . ?
C7 C6 S3 118.9(8) . . ?
C5 C6 S3 117.8(9) . . ?
C6 C7 C8 121.3(10) . . ?
C6 C7 S4 124.7(9) . . ?
C8 C7 S4 113.9(8) . . ?
N4 C8 C7 178.9(15) . . ?
N5 C9 C10 120.7(14) . . ?
N5 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C11 119.9(16) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 119.3(14) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C13 C12 C11 116.6(13) . . ?
C13 C12 H12 121.7 . . ?
C11 C12 H12 121.7 . . ?
N5 C13 C12 123.5(13) . . ?
N5 C13 H13 118.2 . . ?
C12 C13 H13 118.2 . . ?
N5 C14 C15 111.2(9) . . ?
N5 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
N5 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C20 C15 C16 117.6(12) . . ?
C20 C15 C14 122.0(11) . . ?
C16 C15 C14 120.1(10) . . ?
C17 C16 C15 120.1(11) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 119.1(13) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C19 C18 C17 121.2(14) . . ?
C19 C18 Cl1 120.1(11) . . ?
C17 C18 Cl1 118.8(12) . . ?
C20 C19 C18 120.3(12) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C15 121.7(12) . . ?
C19 C20 H20 119.1 . . ?
C15 C20 H20 119.1 . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        26.16
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         3.893
_refine_diff_density_min         -1.605
_refine_diff_density_rms         0.261
_database_code_depnum_ccdc_archive 'CCDC 892054'
#######################################################################
#
#                 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_NiPt46
#TrackingRef 'NiPt46.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H11 Cl N5 Ni0.42 Pt0.58 S4'
_chemical_formula_weight         622.36

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'
Cl Cl 0.1484 0.1585 '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'
Pt Pt -1.7033 8.3905 '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                   12.1496(19)
_cell_length_b                   26.389(4)
_cell_length_c                   7.3488(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.166(2)
_cell_angle_gamma                90.00
_cell_volume                     2294.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      26.00

_exptl_crystal_description       club-shaped
_exptl_crystal_colour            dark
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1215
_exptl_absorpt_coefficient_mu    4.383
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.4744
_exptl_absorpt_correction_T_max  0.8106
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16378
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4497
_reflns_number_gt                3497
_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)+(0.0407P)²+0.5345P] 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         4497
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.0972
_refine_ls_wR_factor_gt          0.0910
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.72824(2) 0.225714(10) 0.45965(4) 0.04606(12) Uani 0.424(3) 1 d P . .
Pt1 Pt 0.72824(2) 0.225714(10) 0.45965(4) 0.04606(12) Uani 0.576(3) 1 d P . .
S1 S 0.83991(11) 0.15944(5) 0.55288(19) 0.0554(4) Uani 1 1 d . . .
S2 S 0.58336(11) 0.17504(5) 0.35600(19) 0.0583(4) Uani 1 1 d . . .
S3 S 0.87103(11) 0.27835(5) 0.5614(2) 0.0549(4) Uani 1 1 d . . .
S4 S 0.61178(11) 0.28996(5) 0.38081(19) 0.0556(4) Uani 1 1 d . . .
Cl1 Cl 0.25598(18) 0.33087(7) 0.4986(2) 0.0961(6) Uani 1 1 d . . .
N1 N 0.8299(5) 0.0218(2) 0.6097(8) 0.0879(17) Uani 1 1 d . . .
N2 N 0.4882(5) 0.0455(2) 0.3429(8) 0.0947(18) Uani 1 1 d . . .
N3 N 0.9379(4) 0.4130(2) 0.6298(8) 0.0894(17) Uani 1 1 d . . .
N4 N 0.5960(5) 0.4279(2) 0.3957(8) 0.0879(16) Uani 1 1 d . . .
N5 N 0.2204(3) 0.07791(15) 0.6189(6) 0.0530(10) Uani 1 1 d . . .
C1 C 0.7924(5) 0.0600(2) 0.5602(8) 0.0645(15) Uani 1 1 d . . .
C2 C 0.7478(4) 0.1088(2) 0.5018(7) 0.0546(13) Uani 1 1 d . . .
C3 C 0.6377(4) 0.11611(19) 0.4180(7) 0.0543(13) Uani 1 1 d . . .
C4 C 0.5566(5) 0.0754(2) 0.3768(8) 0.0684(15) Uani 1 1 d . . .
C5 C 0.8798(5) 0.3798(2) 0.5828(8) 0.0617(14) Uani 1 1 d . . .
C6 C 0.8086(4) 0.33662(19) 0.5268(6) 0.0505(12) Uani 1 1 d . . .
C7 C 0.6968(4) 0.34155(19) 0.4483(6) 0.0498(12) Uani 1 1 d . . .
C8 C 0.6428(5) 0.3898(2) 0.4206(7) 0.0596(14) Uani 1 1 d . . .
C9 C 0.1236(5) 0.0711(2) 0.6707(9) 0.0728(16) Uani 1 1 d . . .
H9 H 0.0570 0.0832 0.5945 0.087 Uiso 1 1 calc R . .
C10 C 0.1196(7) 0.0471(2) 0.8307(12) 0.091(2) Uani 1 1 d . . .
H10 H 0.0512 0.0421 0.8646 0.109 Uiso 1 1 calc R . .
C11 C 0.2203(7) 0.0299(2) 0.9438(9) 0.085(2) Uani 1 1 d . . .
H11 H 0.2207 0.0143 1.0574 0.103 Uiso 1 1 calc R . .
C12 C 0.3187(6) 0.0362(2) 0.8868(9) 0.0797(18) Uani 1 1 d . . .
H12 H 0.3865 0.0239 0.9588 0.096 Uiso 1 1 calc R . .
C13 C 0.3165(4) 0.06049(19) 0.7256(8) 0.0655(15) Uani 1 1 d . . .
H13 H 0.3837 0.0653 0.6875 0.079 Uiso 1 1 calc R . .
C14 C 0.2207(5) 0.1049(2) 0.4422(7) 0.0677(16) Uani 1 1 d . . .
H14A H 0.1521 0.0965 0.3504 0.081 Uiso 1 1 calc R . .
H14B H 0.2845 0.0933 0.3945 0.081 Uiso 1 1 calc R . .
C15 C 0.2278(4) 0.1614(2) 0.4675(6) 0.0521(13) Uani 1 1 d . . .
C16 C 0.1331(5) 0.1912(2) 0.4131(8) 0.0706(16) Uani 1 1 d . . .
H16 H 0.0630 0.1761 0.3677 0.085 Uiso 1 1 calc R . .
C17 C 0.1416(5) 0.2439(2) 0.4258(8) 0.0721(16) Uani 1 1 d . . .
H17 H 0.0775 0.2641 0.3899 0.086 Uiso 1 1 calc R . .
C18 C 0.2438(5) 0.2651(2) 0.4909(7) 0.0592(14) Uani 1 1 d . . .
C19 C 0.3391(5) 0.2363(2) 0.5459(8) 0.0692(16) Uani 1 1 d . . .
H19 H 0.4089 0.2516 0.5913 0.083 Uiso 1 1 calc R . .
C20 C 0.3307(4) 0.1847(2) 0.5335(8) 0.0643(15) Uani 1 1 d . . .
H20 H 0.3954 0.1650 0.5702 0.077 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 S4 2.1997(14) . ?
Ni1 S2 2.2036(13) . ?
Ni1 S3 2.2152(13) . ?
Ni1 S1 2.2238(13) . ?
S1 C2 1.729(6) . ?
S2 C3 1.710(5) . ?
S3 C6 1.708(5) . ?
S4 C7 1.712(5) . ?
Cl1 C18 1.742(6) . ?
N1 C1 1.132(7) . ?
N2 C4 1.131(7) . ?
N3 C5 1.129(7) . ?
N4 C8 1.150(7) . ?
N5 C9 1.327(7) . ?
N5 C13 1.331(6) . ?
N5 C14 1.481(6) . ?
C1 C2 1.423(8) . ?
C2 C3 1.353(7) . ?
C3 C4 1.443(8) . ?
C5 C6 1.434(7) . ?
C6 C7 1.355(7) . ?
C7 C8 1.425(8) . ?
C9 C10 1.347(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.389(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.364(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.341(8) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.504(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.376(7) . ?
C15 C20 1.377(7) . ?
C16 C17 1.396(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.347(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.366(8) . ?
C19 C20 1.367(7) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?

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
S4 Ni1 S2 87.79(5) . . ?
S4 Ni1 S3 90.74(5) . . ?
S2 Ni1 S3 178.53(5) . . ?
S4 Ni1 S1 176.37(5) . . ?
S2 Ni1 S1 90.72(5) . . ?
S3 Ni1 S1 90.75(5) . . ?
C2 S1 Ni1 102.84(18) . . ?
C3 S2 Ni1 103.30(18) . . ?
C6 S3 Ni1 103.12(18) . . ?
C7 S4 Ni1 103.13(18) . . ?
C9 N5 C13 120.0(5) . . ?
C9 N5 C14 119.7(5) . . ?
C13 N5 C14 120.3(5) . . ?
N1 C1 C2 178.4(7) . . ?
C3 C2 C1 122.4(5) . . ?
C3 C2 S1 120.8(4) . . ?
C1 C2 S1 116.7(4) . . ?
C2 C3 C4 123.1(5) . . ?
C2 C3 S2 122.2(4) . . ?
C4 C3 S2 114.7(4) . . ?
N2 C4 C3 176.0(7) . . ?
N3 C5 C6 178.2(6) . . ?
C7 C6 C5 121.8(5) . . ?
C7 C6 S3 121.2(4) . . ?
C5 C6 S3 117.0(4) . . ?
C6 C7 C8 122.0(4) . . ?
C6 C7 S4 121.8(4) . . ?
C8 C7 S4 116.2(4) . . ?
N4 C8 C7 177.7(6) . . ?
N5 C9 C10 121.6(6) . . ?
N5 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C9 C10 C11 118.3(6) . . ?
C9 C10 H10 120.9 . . ?
C11 C10 H10 120.9 . . ?
C12 C11 C10 119.4(6) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C13 C12 C11 119.1(6) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
N5 C13 C12 121.6(6) . . ?
N5 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
N5 C14 C15 112.3(4) . . ?
N5 C14 H14A 109.1 . . ?
C15 C14 H14A 109.1 . . ?
N5 C14 H14B 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.9 . . ?
C16 C15 C20 118.6(6) . . ?
C16 C15 C14 120.6(5) . . ?
C20 C15 C14 120.6(5) . . ?
C15 C16 C17 120.4(5) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 119.1(5) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C17 C18 C19 121.7(6) . . ?
C17 C18 Cl1 119.3(5) . . ?
C19 C18 Cl1 119.0(5) . . ?
C18 C19 C20 119.2(5) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C19 C20 C15 121.1(5) . . ?
C19 C20 H20 119.5 . . ?
C15 C20 H20 119.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.960
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.099
_database_code_depnum_ccdc_archive 'CCDC 892055'
#######################################################################
#
#                 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_NiPt55
#TrackingRef 'NiPt55.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H11 Cl N5 Ni0.53 Pt0.47 S4'
_chemical_formula_weight         607.76

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'
Cl Cl 0.1484 0.1585 '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'
Pt Pt -1.7033 8.3905 '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                   12.1562(16)
_cell_length_b                   26.389(3)
_cell_length_c                   7.3638(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.069(2)
_cell_angle_gamma                90.00
_cell_volume                     2301.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      26.00

_exptl_crystal_description       club-shaped
_exptl_crystal_colour            dark
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1194
_exptl_absorpt_coefficient_mu    3.807
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5164
_exptl_absorpt_correction_T_max  0.8324
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16467
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4506
_reflns_number_gt                3592
_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)+(0.0510P)²+0.8975P] 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         4506
_refine_ls_number_parameters     281
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.1099
_refine_ls_wR_factor_gt          0.1048
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.77128(2) 0.225605(11) 0.04033(4) 0.04553(13) Uani 0.531(2) 1 d PU . .
Pt1 Pt 0.77128(2) 0.225605(11) 0.04033(4) 0.04553(13) Uani 0.469(2) 1 d PU . .
S1 S 0.66007(10) 0.15968(5) -0.05416(18) 0.0551(3) Uani 1 1 d . . .
S2 S 0.91558(11) 0.17538(5) 0.14488(18) 0.0578(4) Uani 1 1 d . . .
S3 S 0.62907(11) 0.27770(5) -0.06222(18) 0.0551(3) Uani 1 1 d . . .
S4 S 0.88717(11) 0.28948(5) 0.12027(18) 0.0556(3) Uani 1 1 d U . .
Cl1 Cl 0.24304(17) 0.33121(6) 1.0009(2) 0.0945(6) Uani 1 1 d . . .
N1 N 0.6700(5) 0.0216(2) -0.1118(8) 0.0888(16) Uani 1 1 d . . .
N2 N 1.0123(5) 0.0457(2) 0.1591(8) 0.0964(17) Uani 1 1 d . . .
N3 N 0.5609(5) 0.4128(2) -0.1317(8) 0.0900(16) Uani 1 1 d . . .
N4 N 0.9043(5) 0.4276(2) 0.1070(8) 0.0866(15) Uani 1 1 d . . .
N5 N 0.2797(3) 0.07789(14) 0.8815(5) 0.0522(10) Uani 1 1 d . . .
C1 C 0.7070(5) 0.0602(2) -0.0612(7) 0.0613(13) Uani 1 1 d . . .
C2 C 0.7515(4) 0.1092(2) -0.0040(6) 0.0538(12) Uani 1 1 d . . .
C3 C 0.8619(4) 0.11603(18) 0.0833(6) 0.0527(12) Uani 1 1 d . . .
C4 C 0.9427(5) 0.0755(2) 0.1225(7) 0.0662(14) Uani 1 1 d . . .
C5 C 0.6203(5) 0.3794(2) -0.0852(7) 0.0631(13) Uani 1 1 d . . .
C6 C 0.6906(4) 0.33623(19) -0.0278(6) 0.0512(11) Uani 1 1 d . . .
C7 C 0.8027(4) 0.3410(2) 0.0527(6) 0.0491(11) Uani 1 1 d . . .
C8 C 0.8573(4) 0.3897(2) 0.0798(7) 0.0591(13) Uani 1 1 d . . .
C9 C 0.3763(5) 0.0710(2) 0.8296(9) 0.0724(15) Uani 1 1 d . . .
H9 H 0.4430 0.0830 0.9056 0.087 Uiso 1 1 calc R . .
C10 C 0.3802(7) 0.0472(2) 0.6699(11) 0.093(2) Uani 1 1 d . . .
H10 H 0.4486 0.0424 0.6358 0.112 Uiso 1 1 calc R . .
C11 C 0.2792(7) 0.0296(3) 0.5557(9) 0.093(2) Uani 1 1 d . . .
H11 H 0.2791 0.0136 0.4431 0.112 Uiso 1 1 calc R . .
C12 C 0.1802(6) 0.0363(2) 0.6132(9) 0.0822(18) Uani 1 1 d . . .
H12 H 0.1122 0.0245 0.5408 0.099 Uiso 1 1 calc R . .
C13 C 0.1830(4) 0.06017(19) 0.7761(8) 0.0643(14) Uani 1 1 d . . .
H13 H 0.1163 0.0644 0.8160 0.077 Uiso 1 1 calc R . .
C14 C 0.2794(4) 0.1048(2) 1.0567(7) 0.0653(15) Uani 1 1 d . . .
H14A H 0.3478 0.0965 1.1481 0.078 Uiso 1 1 calc R . .
H14B H 0.2157 0.0932 1.1046 0.078 Uiso 1 1 calc R . .
C15 C 0.2722(4) 0.1615(2) 1.0325(6) 0.0510(12) Uani 1 1 d . . .
C16 C 0.3664(4) 0.1917(2) 1.0856(7) 0.0664(14) Uani 1 1 d . . .
H16 H 0.4365 0.1767 1.1304 0.080 Uiso 1 1 calc R . .
C17 C 0.3586(5) 0.2439(2) 1.0735(8) 0.0702(15) Uani 1 1 d . . .
H17 H 0.4228 0.2640 1.1085 0.084 Uiso 1 1 calc R . .
C18 C 0.2553(5) 0.2653(2) 1.0093(7) 0.0588(14) Uani 1 1 d . . .
C19 C 0.1610(5) 0.2362(2) 0.9534(8) 0.0692(15) Uani 1 1 d . . .
H19 H 0.0914 0.2514 0.9065 0.083 Uiso 1 1 calc R . .
C20 C 0.1688(4) 0.1849(2) 0.9662(7) 0.0633(14) Uani 1 1 d . . .
H20 H 0.1040 0.1653 0.9301 0.076 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 S4 2.1902(13) . ?
Ni1 S2 2.1945(13) . ?
Ni1 S3 2.2041(13) . ?
Ni1 S1 2.2164(13) . ?
S1 C2 1.720(5) . ?
S2 C3 1.718(5) . ?
S3 C6 1.710(5) . ?
S4 C7 1.709(5) . ?
Cl1 C18 1.744(6) . ?
N1 C1 1.140(7) . ?
N2 C4 1.141(7) . ?
N3 C5 1.141(7) . ?
N4 C8 1.147(7) . ?
N5 C9 1.328(6) . ?
N5 C13 1.338(6) . ?
N5 C14 1.474(6) . ?
C1 C2 1.428(8) . ?
C2 C3 1.363(7) . ?
C3 C4 1.437(7) . ?
C5 C6 1.430(7) . ?
C6 C7 1.363(7) . ?
C7 C8 1.440(7) . ?
C9 C10 1.344(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.401(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.375(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.349(8) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.508(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.377(7) . ?
C15 C20 1.386(7) . ?
C16 C17 1.382(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.361(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.365(8) . ?
C19 C20 1.358(7) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?

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
S4 Ni1 S2 87.48(5) . . ?
S4 Ni1 S3 91.09(5) . . ?
S2 Ni1 S3 178.57(5) . . ?
S4 Ni1 S1 176.35(5) . . ?
S2 Ni1 S1 91.06(5) . . ?
S3 Ni1 S1 90.37(5) . . ?
C2 S1 Ni1 102.82(18) . . ?
C3 S2 Ni1 103.42(17) . . ?
C6 S3 Ni1 103.27(18) . . ?
C7 S4 Ni1 103.10(17) . . ?
C9 N5 C13 120.3(5) . . ?
C9 N5 C14 119.7(4) . . ?
C13 N5 C14 120.1(4) . . ?
N1 C1 C2 178.0(6) . . ?
C3 C2 C1 121.7(5) . . ?
C3 C2 S1 121.2(4) . . ?
C1 C2 S1 117.1(4) . . ?
C2 C3 C4 123.5(5) . . ?
C2 C3 S2 121.3(4) . . ?
C4 C3 S2 115.1(4) . . ?
N2 C4 C3 175.3(7) . . ?
N3 C5 C6 177.6(6) . . ?
C7 C6 C5 121.8(4) . . ?
C7 C6 S3 120.6(4) . . ?
C5 C6 S3 117.6(4) . . ?
C6 C7 C8 121.8(4) . . ?
C6 C7 S4 121.9(4) . . ?
C8 C7 S4 116.3(4) . . ?
N4 C8 C7 177.1(6) . . ?
N5 C9 C10 121.6(6) . . ?
N5 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C9 C10 C11 118.8(6) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C12 C11 C10 118.8(6) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C13 C12 C11 119.1(6) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
N5 C13 C12 121.5(6) . . ?
N5 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
N5 C14 C15 112.8(4) . . ?
N5 C14 H14A 109.0 . . ?
C15 C14 H14A 109.0 . . ?
N5 C14 H14B 109.0 . . ?
C15 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C16 C15 C20 118.2(5) . . ?
C16 C15 C14 121.2(5) . . ?
C20 C15 C14 120.5(5) . . ?
C15 C16 C17 121.1(5) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C18 C17 C16 118.8(5) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C17 C18 C19 121.1(6) . . ?
C17 C18 Cl1 119.5(5) . . ?
C19 C18 Cl1 119.5(5) . . ?
C20 C19 C18 120.0(5) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C15 120.7(5) . . ?
C19 C20 H20 119.6 . . ?
C15 C20 H20 119.6 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.056
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.106
_database_code_depnum_ccdc_archive 'CCDC 892056'
#######################################################################
#
#                 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_NiPt64
#TrackingRef 'NiPt64.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H11 Cl N5 Ni0.64 Pt0.36 S4'
_chemical_formula_weight         593.51

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'
Cl Cl 0.1484 0.1585 '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'
Pt Pt -1.7033 8.3905 '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                   12.177(3)
_cell_length_b                   26.438(7)
_cell_length_c                   7.3875(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.900(3)
_cell_angle_gamma                90.00
_cell_volume                     2318.3(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      27.71

_exptl_crystal_description       club-shaped
_exptl_crystal_colour            dark
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1173
_exptl_absorpt_coefficient_mu    3.234
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5640
_exptl_absorpt_correction_T_max  0.8550
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21012
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_av_sigmaI/netI    0.0760
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         27.71
_reflns_number_total             5384
_reflns_number_gt                3433
_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)+(0.0722P)²+1.0743P] 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         5384
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0592
_refine_ls_wR_factor_ref         0.1611
_refine_ls_wR_factor_gt          0.1418
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.27071(3) 0.225435(15) 0.03944(5) 0.04909(19) Uani 0.635(3) 1 d P . .
Pt1 Pt 0.27071(3) 0.225435(15) 0.03944(5) 0.04909(19) Uani 0.365(3) 1 d P . .
S1 S 0.38622(14) 0.28885(6) 0.1203(2) 0.0598(4) Uani 1 1 d . . .
S2 S 0.12951(14) 0.27723(6) -0.0638(2) 0.0596(4) Uani 1 1 d . . .
S3 S 0.41404(14) 0.17549(6) 0.1446(2) 0.0627(5) Uani 1 1 d . . .
S4 S 0.15992(14) 0.15988(6) -0.0551(2) 0.0604(5) Uani 1 1 d . . .
Cl1 Cl 0.7421(2) 0.16863(8) 0.4999(3) 0.0995(8) Uani 1 1 d . . .
N1 N 0.4042(6) 0.4271(2) 0.1062(9) 0.0882(19) Uani 1 1 d . . .
N2 N 0.0613(6) 0.4125(2) -0.1320(10) 0.095(2) Uani 1 1 d . . .
N3 N 0.5113(7) 0.0457(3) 0.1574(11) 0.104(2) Uani 1 1 d . . .
N4 N 0.1688(6) 0.0220(2) -0.1127(10) 0.094(2) Uani 1 1 d . . .
N5 N 0.7794(4) 0.42211(18) 0.3808(7) 0.0580(13) Uani 1 1 d . . .
C1 C 0.3568(6) 0.3894(3) 0.0810(8) 0.0614(16) Uani 1 1 d . . .
C2 C 0.3024(5) 0.3406(2) 0.0517(7) 0.0514(14) Uani 1 1 d . . .
C3 C 0.1904(5) 0.3357(2) -0.0282(7) 0.0535(14) Uani 1 1 d . . .
C4 C 0.1210(6) 0.3791(3) -0.0864(9) 0.0640(16) Uani 1 1 d . . .
C5 C 0.4434(6) 0.0756(3) 0.1223(9) 0.0665(17) Uani 1 1 d . . .
C6 C 0.3614(5) 0.1162(2) 0.0829(8) 0.0557(15) Uani 1 1 d . . .
C7 C 0.2507(5) 0.1090(3) -0.0040(8) 0.0582(16) Uani 1 1 d . . .
C8 C 0.2065(6) 0.0604(3) -0.0623(9) 0.0676(18) Uani 1 1 d . . .
C9 C 0.6840(6) 0.4398(2) 0.2765(10) 0.0671(17) Uani 1 1 d . . .
H9 H 0.6172 0.4357 0.3160 0.080 Uiso 1 1 calc R . .
C10 C 0.6820(8) 0.4637(3) 0.1145(11) 0.090(2) Uani 1 1 d . . .
H10 H 0.6144 0.4757 0.0428 0.108 Uiso 1 1 calc R . .
C11 C 0.7802(9) 0.4702(3) 0.0561(11) 0.093(3) Uani 1 1 d . . .
H11 H 0.7803 0.4858 -0.0568 0.111 Uiso 1 1 calc R . .
C12 C 0.8795(8) 0.4530(3) 0.1701(14) 0.097(3) Uani 1 1 d . . .
H12 H 0.9479 0.4582 0.1370 0.116 Uiso 1 1 calc R . .
C13 C 0.8761(6) 0.4289(3) 0.3284(11) 0.077(2) Uani 1 1 d . . .
H13 H 0.9426 0.4167 0.4030 0.093 Uiso 1 1 calc R . .
C14 C 0.7787(6) 0.3950(3) 0.5570(8) 0.0707(19) Uani 1 1 d . . .
H14A H 0.7148 0.4064 0.6044 0.085 Uiso 1 1 calc R . .
H14B H 0.8467 0.4034 0.6484 0.085 Uiso 1 1 calc R . .
C15 C 0.7720(5) 0.3384(3) 0.5315(8) 0.0586(16) Uani 1 1 d . . .
C16 C 0.6684(5) 0.3152(3) 0.4658(9) 0.0666(17) Uani 1 1 d . . .
H16 H 0.6040 0.3349 0.4285 0.080 Uiso 1 1 calc R . .
C17 C 0.6603(6) 0.2637(3) 0.4555(10) 0.0725(19) Uani 1 1 d . . .
H17 H 0.5906 0.2484 0.4123 0.087 Uiso 1 1 calc R . .
C18 C 0.7550(7) 0.2348(3) 0.5088(9) 0.0640(18) Uani 1 1 d . . .
C19 C 0.8579(7) 0.2555(3) 0.5724(10) 0.076(2) Uani 1 1 d . . .
H19 H 0.9215 0.2353 0.6070 0.091 Uiso 1 1 calc R . .
C20 C 0.8663(6) 0.3084(3) 0.5849(10) 0.0742(19) Uani 1 1 d . . .
H20 H 0.9362 0.3234 0.6297 0.089 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 S1 2.1843(17) . ?
Ni1 S3 2.1880(17) . ?
Ni1 S2 2.1972(17) . ?
Ni1 S4 2.2115(17) . ?
S1 C2 1.714(6) . ?
S2 C3 1.710(6) . ?
S3 C6 1.716(6) . ?
S4 C7 1.729(7) . ?
Cl1 C18 1.756(7) . ?
N1 C1 1.147(8) . ?
N2 C4 1.145(8) . ?
N3 C5 1.131(8) . ?
N4 C8 1.143(8) . ?
N5 C9 1.327(8) . ?
N5 C13 1.331(8) . ?
N5 C14 1.488(7) . ?
C1 C2 1.444(9) . ?
C2 C3 1.366(8) . ?
C3 C4 1.433(9) . ?
C5 C6 1.451(9) . ?
C6 C7 1.371(9) . ?
C7 C8 1.421(9) . ?
C9 C10 1.349(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.369(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.387(12) . ?
C11 H11 0.9300 . ?
C12 C13 1.340(10) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.508(10) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C20 1.378(9) . ?
C15 C16 1.390(9) . ?
C16 C17 1.365(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.367(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.353(10) . ?
C19 C20 1.403(10) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Ni1 S3 87.26(7) . . ?
S1 Ni1 S2 91.31(7) . . ?
S3 Ni1 S2 178.56(6) . . ?
S1 Ni1 S4 176.44(6) . . ?
S3 Ni1 S4 91.22(7) . . ?
S2 Ni1 S4 90.22(6) . . ?
C2 S1 Ni1 103.1(2) . . ?
C3 S2 Ni1 103.4(2) . . ?
C6 S3 Ni1 103.6(2) . . ?
C7 S4 Ni1 103.1(2) . . ?
C9 N5 C13 120.0(6) . . ?
C9 N5 C14 120.2(6) . . ?
C13 N5 C14 119.9(6) . . ?
N1 C1 C2 177.2(7) . . ?
C3 C2 C1 121.9(5) . . ?
C3 C2 S1 121.6(5) . . ?
C1 C2 S1 116.5(5) . . ?
C2 C3 C4 121.3(5) . . ?
C2 C3 S2 120.5(5) . . ?
C4 C3 S2 118.1(5) . . ?
N2 C4 C3 176.8(8) . . ?
N3 C5 C6 176.5(8) . . ?
C7 C6 C5 123.5(6) . . ?
C7 C6 S3 121.5(5) . . ?
C5 C6 S3 115.0(5) . . ?
C6 C7 C8 122.3(6) . . ?
C6 C7 S4 120.5(5) . . ?
C8 C7 S4 117.2(5) . . ?
N4 C8 C7 178.2(8) . . ?
N5 C9 C10 121.3(7) . . ?
N5 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C9 C10 C11 119.6(8) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C10 C11 C12 118.1(8) . . ?
C10 C11 H11 120.9 . . ?
C12 C11 H11 120.9 . . ?
C13 C12 C11 119.6(8) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
N5 C13 C12 121.3(7) . . ?
N5 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
N5 C14 C15 112.3(5) . . ?
N5 C14 H14A 109.1 . . ?
C15 C14 H14A 109.1 . . ?
N5 C14 H14B 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.9 . . ?
C20 C15 C16 118.6(7) . . ?
C20 C15 C14 121.1(6) . . ?
C16 C15 C14 120.1(6) . . ?
C17 C16 C15 120.6(6) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 119.7(7) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C19 C18 C17 122.0(7) . . ?
C19 C18 Cl1 119.0(6) . . ?
C17 C18 Cl1 119.0(6) . . ?
C18 C19 C20 118.4(7) . . ?
C18 C19 H19 120.8 . . ?
C20 C19 H19 120.8 . . ?
C15 C20 C19 120.7(7) . . ?
C15 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.71
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.025
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.106
_database_code_depnum_ccdc_archive 'CCDC 892057'
#######################################################################
#
#                 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_NiPt73
#TrackingRef 'NiPt73.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H11 Cl N5 Ni0.73 Pt0.27 S4'
_chemical_formula_weight         581.10

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'
Cl Cl 0.1484 0.1585 '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'
Pt Pt -1.7033 8.3905 '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                   12.1309(16)
_cell_length_b                   26.340(4)
_cell_length_c                   7.3653(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.839(2)
_cell_angle_gamma                90.00
_cell_volume                     2294.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      26.37

_exptl_crystal_description       club-shaped
_exptl_crystal_colour            dark
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1155
_exptl_absorpt_coefficient_mu    2.788
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6055
_exptl_absorpt_correction_T_max  0.8732
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16911
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         26.37
_reflns_number_total             4672
_reflns_number_gt                3684
_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)+(0.0597P)²+0.3707P] 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     SHELXL
_refine_ls_extinction_coef       0.0017(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4672
_refine_ls_number_parameters     282
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1130
_refine_ls_wR_factor_gt          0.1041
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.27014(2) 0.225424(10) 0.54035(4) 0.04414(14) Uani 0.7260(16) 1 d PU .
.
Pt1 Pt 0.27014(2) 0.225424(10) 0.54035(4) 0.04414(14) Uani 0.2740(16) 1 d PU .
.
Cl1 Cl 0.74103(14) 0.16829(5) 1.00081(18) 0.0922(5) Uani 1 1 d . . .
S1 S 0.38499(8) 0.28855(4) 0.62228(15) 0.0541(3) Uani 1 1 d U . .
S2 S 0.12951(8) 0.27675(4) 0.43484(15) 0.0534(3) Uani 1 1 d . . .
S3 S 0.41312(8) 0.17592(4) 0.64665(15) 0.0551(3) Uani 1 1 d . . .
S4 S 0.15974(8) 0.16023(4) 0.44454(15) 0.0534(3) Uani 1 1 d . . .
N1 N 0.4045(4) 0.42708(15) 0.6089(6) 0.0816(12) Uani 1 1 d . . .
N2 N 0.0607(4) 0.41232(15) 0.3652(7) 0.0872(13) Uani 1 1 d . . .
N3 N 0.5115(4) 0.04599(15) 0.6600(7) 0.0925(14) Uani 1 1 d . . .
N4 N 0.1688(4) 0.02163(15) 0.3853(6) 0.0848(13) Uani 1 1 d . . .
N5 N 0.7803(3) 0.42237(11) 0.8823(4) 0.0512(8) Uani 1 1 d . . .
C1 C 0.3571(4) 0.38926(16) 0.5830(6) 0.0569(10) Uani 1 1 d . . .
C2 C 0.3021(3) 0.34054(14) 0.5528(5) 0.0467(8) Uani 1 1 d . . .
C3 C 0.1909(3) 0.33588(14) 0.4713(5) 0.0476(9) Uani 1 1 d . . .
C4 C 0.1208(3) 0.37884(16) 0.4145(6) 0.0576(10) Uani 1 1 d . . .
C5 C 0.4417(4) 0.07571(17) 0.6238(6) 0.0641(11) Uani 1 1 d . . .
C6 C 0.3610(3) 0.11608(14) 0.5826(5) 0.0518(9) Uani 1 1 d . . .
C7 C 0.2512(3) 0.10925(15) 0.4961(5) 0.0495(9) Uani 1 1 d . . .
C8 C 0.2065(4) 0.06007(16) 0.4373(6) 0.0605(11) Uani 1 1 d . . .
C9 C 0.6833(4) 0.43997(15) 0.7780(6) 0.0621(11) Uani 1 1 d . . .
H9 H 0.6165 0.4357 0.8183 0.074 Uiso 1 1 calc R . .
C10 C 0.6812(5) 0.46388(16) 0.6148(7) 0.0804(14) Uani 1 1 d . . .
H10 H 0.6132 0.4756 0.5422 0.096 Uiso 1 1 calc R . .
C11 C 0.7795(6) 0.47070(19) 0.5578(7) 0.0863(17) Uani 1 1 d . . .
H11 H 0.7796 0.4869 0.4456 0.104 Uiso 1 1 calc R . .
C12 C 0.8784(5) 0.45332(19) 0.6686(9) 0.0875(16) Uani 1 1 d . . .
H12 H 0.9467 0.4585 0.6339 0.105 Uiso 1 1 calc R . .
C13 C 0.8761(4) 0.42863(16) 0.8283(7) 0.0702(12) Uani 1 1 d . . .
H13 H 0.9429 0.4159 0.9013 0.084 Uiso 1 1 calc R . .
C14 C 0.7789(4) 0.39509(16) 1.0585(6) 0.0623(11) Uani 1 1 d . . .
H14A H 0.7151 0.4069 1.1063 0.075 Uiso 1 1 calc R . .
H14B H 0.8474 0.4032 1.1500 0.075 Uiso 1 1 calc R . .
C15 C 0.7707(3) 0.33829(15) 1.0335(5) 0.0487(9) Uani 1 1 d . . .
C16 C 0.6674(3) 0.31514(16) 0.9669(6) 0.0605(11) Uani 1 1 d . . .
H16 H 0.6030 0.3350 0.9296 0.073 Uiso 1 1 calc R . .
C17 C 0.6586(4) 0.26369(17) 0.9552(7) 0.0662(12) Uani 1 1 d . . .
H17 H 0.5886 0.2485 0.9107 0.079 Uiso 1 1 calc R . .
C18 C 0.7539(4) 0.23438(17) 1.0096(6) 0.0565(11) Uani 1 1 d . . .
C19 C 0.8574(4) 0.25549(18) 1.0724(6) 0.0682(12) Uani 1 1 d . . .
H19 H 0.9216 0.2353 1.1061 0.082 Uiso 1 1 calc R . .
C20 C 0.8648(4) 0.30868(17) 1.0849(6) 0.0654(11) Uani 1 1 d . . .
H20 H 0.9348 0.3239 1.1289 0.078 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 S1 2.1671(10) . ?
Ni1 S3 2.1721(10) . ?
Ni1 S2 2.1801(10) . ?
Ni1 S4 2.1955(10) . ?
Cl1 C18 1.748(4) . ?
S1 C2 1.708(4) . ?
S2 C3 1.722(4) . ?
S3 C6 1.725(4) . ?
S4 C7 1.729(4) . ?
N1 C1 1.144(5) . ?
N2 C4 1.150(5) . ?
N3 C5 1.140(5) . ?
N4 C8 1.142(5) . ?
N5 C13 1.319(5) . ?
N5 C9 1.337(5) . ?
N5 C14 1.487(5) . ?
C1 C2 1.441(6) . ?
C2 C3 1.355(5) . ?
C3 C4 1.422(5) . ?
C5 C6 1.432(6) . ?
C6 C7 1.355(5) . ?
C7 C8 1.433(6) . ?
C9 C10 1.352(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.362(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.371(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.350(7) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.508(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C20 1.364(6) . ?
C15 C16 1.382(5) . ?
C16 C17 1.361(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.374(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.357(6) . ?
C19 C20 1.406(6) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Ni1 S3 87.00(4) . . ?
S1 Ni1 S2 91.56(4) . . ?
S3 Ni1 S2 178.56(4) . . ?
S1 Ni1 S4 176.48(4) . . ?
S3 Ni1 S4 91.58(4) . . ?
S2 Ni1 S4 89.84(4) . . ?
C2 S1 Ni1 103.45(14) . . ?
C3 S2 Ni1 103.20(14) . . ?
C6 S3 Ni1 103.60(14) . . ?
C7 S4 Ni1 102.77(14) . . ?
C13 N5 C9 120.3(4) . . ?
C13 N5 C14 120.3(4) . . ?
C9 N5 C14 119.3(4) . . ?
N1 C1 C2 177.5(5) . . ?
C3 C2 C1 122.0(3) . . ?
C3 C2 S1 121.5(3) . . ?
C1 C2 S1 116.5(3) . . ?
C2 C3 C4 122.0(3) . . ?
C2 C3 S2 120.3(3) . . ?
C4 C3 S2 117.7(3) . . ?
N2 C4 C3 177.3(5) . . ?
N3 C5 C6 175.4(5) . . ?
C7 C6 C5 123.8(4) . . ?
C7 C6 S3 120.8(3) . . ?
C5 C6 S3 115.4(3) . . ?
C6 C7 C8 121.9(4) . . ?
C6 C7 S4 121.1(3) . . ?
C8 C7 S4 117.0(3) . . ?
N4 C8 C7 177.7(5) . . ?
N5 C9 C10 120.8(4) . . ?
N5 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C9 C10 C11 119.4(5) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C10 C11 C12 118.9(5) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
C13 C12 C11 119.6(5) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
N5 C13 C12 120.9(5) . . ?
N5 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
N5 C14 C15 112.7(3) . . ?
N5 C14 H14A 109.0 . . ?
C15 C14 H14A 109.0 . . ?
N5 C14 H14B 109.0 . . ?
C15 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C20 C15 C16 118.9(4) . . ?
C20 C15 C14 120.3(4) . . ?
C16 C15 C14 120.7(4) . . ?
C17 C16 C15 121.0(4) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 119.5(4) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C19 C18 C17 121.6(5) . . ?
C19 C18 Cl1 119.3(4) . . ?
C17 C18 Cl1 119.1(4) . . ?
C18 C19 C20 118.1(4) . . ?
C18 C19 H19 120.9 . . ?
C20 C19 H19 120.9 . . ?
C15 C20 C19 121.0(4) . . ?
C15 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.086
_database_code_depnum_ccdc_archive 'CCDC 892058'
#######################################################################
#
#                 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_NiPt82
#TrackingRef 'NiPt82.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H11 Cl N5 Ni0.84 Pt0.16 S4'
_chemical_formula_weight         564.93

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'
Cl Cl 0.1484 0.1585 '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'
Pt Pt -1.7033 8.3905 '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                   12.121(2)
_cell_length_b                   26.296(4)
_cell_length_c                   7.3747(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.672(2)
_cell_angle_gamma                90.00
_cell_volume                     2293.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.47

_exptl_crystal_description       club-shaped
_exptl_crystal_colour            dark
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1131
_exptl_absorpt_coefficient_mu    2.164
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6714
_exptl_absorpt_correction_T_max  0.8995
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20658
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         27.47
_reflns_number_total             5235
_reflns_number_gt                3688
_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)+(0.0510P)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     SHELXL
_refine_ls_extinction_coef       0.0061(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5235
_refine_ls_number_parameters     282
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1120
_refine_ls_wR_factor_gt          0.0991
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.26942(2) 0.225170(11) 0.03943(4) 0.04622(15) Uani 0.8446(12) 1 d PU .
.
Pt1 Pt 0.26942(2) 0.225170(11) 0.03943(4) 0.04622(15) Uani 0.1554(12) 1 d PU .
.
S1 S 0.38380(7) 0.28780(3) 0.12324(12) 0.0554(2) Uani 1 1 d U . .
S2 S 0.13008(7) 0.27617(3) -0.06710(13) 0.0549(2) Uani 1 1 d . . .
S3 S 0.41132(7) 0.17606(3) 0.14636(12) 0.0569(2) Uani 1 1 d U . .
S4 S 0.15967(7) 0.16060(3) -0.05680(12) 0.0544(2) Uani 1 1 d . . .
Cl1 Cl 0.74041(12) 0.16816(4) 0.49987(14) 0.0952(4) Uani 1 1 d . . .
N1 N 0.4041(3) 0.42648(12) 0.1101(5) 0.0843(10) Uani 1 1 d . . .
N2 N 0.0615(3) 0.41215(13) -0.1363(5) 0.0884(11) Uani 1 1 d . . .
N3 N 0.5108(3) 0.04603(13) 0.1603(5) 0.0954(12) Uani 1 1 d . . .
N4 N 0.1685(3) 0.02177(13) -0.1158(5) 0.0887(11) Uani 1 1 d . . .
N5 N 0.7797(2) 0.42249(9) 0.3813(4) 0.0530(7) Uani 1 1 d . . .
C1 C 0.3568(3) 0.38869(14) 0.0832(5) 0.0593(9) Uani 1 1 d . . .
C2 C 0.3012(3) 0.33991(12) 0.0524(4) 0.0475(7) Uani 1 1 d . . .
C3 C 0.1904(3) 0.33543(12) -0.0293(4) 0.0492(8) Uani 1 1 d . . .
C4 C 0.1201(3) 0.37847(13) -0.0882(5) 0.0603(9) Uani 1 1 d . . .
C5 C 0.4415(3) 0.07609(14) 0.1248(5) 0.0644(9) Uani 1 1 d . . .
C6 C 0.3606(3) 0.11636(12) 0.0826(4) 0.0525(8) Uani 1 1 d . . .
C7 C 0.2508(3) 0.10941(13) -0.0044(4) 0.0510(8) Uani 1 1 d . . .
C8 C 0.2064(3) 0.06017(14) -0.0643(5) 0.0629(9) Uani 1 1 d . . .
C9 C 0.6832(3) 0.44021(13) 0.2773(5) 0.0655(10) Uani 1 1 d . . .
H9 H 0.6162 0.4360 0.3174 0.079 Uiso 1 1 calc R . .
C10 C 0.6814(4) 0.46407(14) 0.1150(6) 0.0810(12) Uani 1 1 d . . .
H10 H 0.6135 0.4758 0.0425 0.097 Uiso 1 1 calc R . .
C11 C 0.7796(5) 0.47091(15) 0.0580(6) 0.0867(14) Uani 1 1 d . . .
H11 H 0.7796 0.4874 -0.0536 0.104 Uiso 1 1 calc R . .
C12 C 0.8788(4) 0.45323(16) 0.1669(7) 0.0913(14) Uani 1 1 d . . .
H12 H 0.9469 0.4577 0.1304 0.110 Uiso 1 1 calc R . .
C13 C 0.8763(3) 0.42898(14) 0.3293(6) 0.0747(11) Uani 1 1 d . . .
H13 H 0.9431 0.4169 0.4041 0.090 Uiso 1 1 calc R . .
C14 C 0.7790(3) 0.39518(14) 0.5578(4) 0.0641(9) Uani 1 1 d . . .
H14A H 0.7155 0.4070 0.6066 0.077 Uiso 1 1 calc R . .
H14B H 0.8477 0.4033 0.6483 0.077 Uiso 1 1 calc R . .
C15 C 0.7706(3) 0.33807(13) 0.5326(4) 0.0516(8) Uani 1 1 d . . .
C16 C 0.6673(3) 0.31495(14) 0.4677(5) 0.0641(9) Uani 1 1 d . . .
H16 H 0.6027 0.3348 0.4317 0.077 Uiso 1 1 calc R . .
C17 C 0.6588(3) 0.26342(15) 0.4557(6) 0.0692(10) Uani 1 1 d . . .
H17 H 0.5888 0.2481 0.4118 0.083 Uiso 1 1 calc R . .
C18 C 0.7536(3) 0.23432(14) 0.5087(5) 0.0593(9) Uani 1 1 d . . .
C19 C 0.8572(3) 0.25536(16) 0.5718(5) 0.0708(10) Uani 1 1 d . . .
H19 H 0.9212 0.2351 0.6059 0.085 Uiso 1 1 calc R . .
C20 C 0.8649(3) 0.30839(15) 0.5842(5) 0.0665(10) Uani 1 1 d . . .
H20 H 0.9350 0.3236 0.6279 0.080 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 S1 2.1543(9) . ?
Ni1 S3 2.1571(9) . ?
Ni1 S2 2.1648(9) . ?
Ni1 S4 2.1775(9) . ?
S1 C2 1.710(3) . ?
S2 C3 1.718(3) . ?
S3 C6 1.714(3) . ?
S4 C7 1.731(3) . ?
Cl1 C18 1.747(4) . ?
N1 C1 1.142(4) . ?
N2 C4 1.142(4) . ?
N3 C5 1.141(4) . ?
N4 C8 1.139(4) . ?
N5 C13 1.321(4) . ?
N5 C9 1.333(4) . ?
N5 C14 1.489(4) . ?
C1 C2 1.444(5) . ?
C2 C3 1.351(4) . ?
C3 C4 1.426(5) . ?
C5 C6 1.431(5) . ?
C6 C7 1.356(4) . ?
C7 C8 1.434(5) . ?
C9 C10 1.347(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.359(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.372(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.363(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.514(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C20 1.368(5) . ?
C15 C16 1.379(5) . ?
C16 C17 1.360(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.364(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.358(5) . ?
C19 C20 1.399(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Ni1 S3 86.64(4) . . ?
S1 Ni1 S2 91.85(4) . . ?
S3 Ni1 S2 178.46(3) . . ?
S1 Ni1 S4 176.67(4) . . ?
S3 Ni1 S4 91.92(4) . . ?
S2 Ni1 S4 89.57(3) . . ?
C2 S1 Ni1 103.19(12) . . ?
C3 S2 Ni1 103.46(12) . . ?
C6 S3 Ni1 103.81(12) . . ?
C7 S4 Ni1 102.66(12) . . ?
C13 N5 C9 120.6(3) . . ?
C13 N5 C14 119.4(3) . . ?
C9 N5 C14 120.0(3) . . ?
N1 C1 C2 177.7(4) . . ?
C3 C2 C1 122.1(3) . . ?
C3 C2 S1 121.6(2) . . ?
C1 C2 S1 116.2(2) . . ?
C2 C3 C4 122.4(3) . . ?
C2 C3 S2 119.8(2) . . ?
C4 C3 S2 117.8(3) . . ?
N2 C4 C3 178.3(4) . . ?
N3 C5 C6 176.1(4) . . ?
C7 C6 C5 123.9(3) . . ?
C7 C6 S3 120.6(3) . . ?
C5 C6 S3 115.5(3) . . ?
C6 C7 C8 122.0(3) . . ?
C6 C7 S4 120.8(3) . . ?
C8 C7 S4 117.1(3) . . ?
N4 C8 C7 177.8(4) . . ?
N5 C9 C10 121.0(4) . . ?
N5 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C9 C10 C11 119.4(4) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C10 C11 C12 119.3(4) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C13 C12 C11 119.1(4) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
N5 C13 C12 120.5(4) . . ?
N5 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
N5 C14 C15 112.6(3) . . ?
N5 C14 H14A 109.1 . . ?
C15 C14 H14A 109.1 . . ?
N5 C14 H14B 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C20 C15 C16 119.0(4) . . ?
C20 C15 C14 120.2(3) . . ?
C16 C15 C14 120.8(3) . . ?
C17 C16 C15 120.8(3) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 119.5(4) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C19 C18 C17 121.8(4) . . ?
C19 C18 Cl1 119.2(3) . . ?
C17 C18 Cl1 118.9(3) . . ?
C18 C19 C20 118.2(3) . . ?
C18 C19 H19 120.9 . . ?
C20 C19 H19 120.9 . . ?
C15 C20 C19 120.7(3) . . ?
C15 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.107
_database_code_depnum_ccdc_archive 'CCDC 892059'
#######################################################################
#
#                 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_NiPt91
#TrackingRef 'NiPt91.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H11 Cl N5 Ni0.91 Pt0.09 S4'
_chemical_formula_weight         555.35

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'
Cl Cl 0.1484 0.1585 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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                   12.1224(15)
_cell_length_b                   26.281(3)
_cell_length_c                   7.3751(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.627(2)
_cell_angle_gamma                90.00
_cell_volume                     2292.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1117
_exptl_absorpt_coefficient_mu    1.794
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20998
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         27.61
_reflns_number_total             5294
_reflns_number_gt                3653
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0405P)²+0.3094P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0034(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5294
_refine_ls_number_parameters     282
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1011
_refine_ls_wR_factor_gt          0.0891
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.26900(2) 0.225115(11) 0.03945(4) 0.04649(14) Uani 0.9148(10) 1 d P . .
Pt1 Pt 0.26900(2) 0.225115(11) 0.03945(4) 0.04649(14) Uani 0.0852(10) 1 d P . .
S1 S 0.38315(6) 0.28749(3) 0.12379(11) 0.0554(2) Uani 1 1 d . . .
S2 S 0.13036(6) 0.27583(3) -0.06803(11) 0.0548(2) Uani 1 1 d . . .
S3 S 0.41062(6) 0.17633(3) 0.14676(11) 0.0566(2) Uani 1 1 d . . .
S4 S 0.15985(6) 0.16075(3) -0.05692(11) 0.0547(2) Uani 1 1 d . . .
Cl1 Cl 0.73973(11) 0.16790(4) 0.50001(13) 0.0951(4) Uani 1 1 d . . .
N1 N 0.4035(3) 0.42650(11) 0.1107(5) 0.0836(9) Uani 1 1 d . . .
N2 N 0.0614(3) 0.41214(11) -0.1372(5) 0.0877(10) Uani 1 1 d . . .
N3 N 0.5101(3) 0.04612(12) 0.1604(5) 0.0939(10) Uani 1 1 d . . .
N4 N 0.1684(3) 0.02169(11) -0.1167(4) 0.0865(9) Uani 1 1 d . . .
N5 N 0.7792(2) 0.42260(8) 0.3817(3) 0.0524(6) Uani 1 1 d . . .
C1 C 0.3565(3) 0.38873(12) 0.0849(4) 0.0576(7) Uani 1 1 d . . .
C2 C 0.3011(2) 0.33985(10) 0.0535(4) 0.0468(6) Uani 1 1 d . . .
C3 C 0.1896(2) 0.33509(11) -0.0302(4) 0.0499(7) Uani 1 1 d . . .
C4 C 0.1196(3) 0.37827(12) -0.0886(4) 0.0595(8) Uani 1 1 d . . .
C5 C 0.4412(3) 0.07614(12) 0.1249(4) 0.0637(8) Uani 1 1 d . . .
C6 C 0.3602(2) 0.11646(11) 0.0833(4) 0.0520(7) Uani 1 1 d . . .
C7 C 0.2504(2) 0.10965(11) -0.0048(4) 0.0525(7) Uani 1 1 d . . .
C8 C 0.2059(3) 0.06021(13) -0.0643(5) 0.0621(8) Uani 1 1 d . . .
C9 C 0.6830(3) 0.44013(11) 0.2779(5) 0.0639(8) Uani 1 1 d . . .
H9 H 0.6158 0.4357 0.3174 0.077 Uiso 1 1 calc R . .
C10 C 0.6815(4) 0.46434(13) 0.1157(5) 0.0813(11) Uani 1 1 d . . .
H10 H 0.6136 0.4763 0.0439 0.098 Uiso 1 1 calc R . .
C11 C 0.7794(4) 0.47119(13) 0.0578(5) 0.0880(12) Uani 1 1 d . . .
H11 H 0.7795 0.4876 -0.0539 0.106 Uiso 1 1 calc R . .
C12 C 0.8786(4) 0.45342(14) 0.1675(7) 0.0913(13) Uani 1 1 d . . .
H12 H 0.9468 0.4580 0.1315 0.110 Uiso 1 1 calc R . .
C13 C 0.8758(3) 0.42901(13) 0.3291(6) 0.0739(10) Uani 1 1 d . . .
H13 H 0.9426 0.4167 0.4033 0.089 Uiso 1 1 calc R . .
C14 C 0.7780(3) 0.39525(12) 0.5582(4) 0.0630(8) Uani 1 1 d . . .
H14A H 0.7143 0.4071 0.6065 0.076 Uiso 1 1 calc R . .
H14B H 0.8465 0.4033 0.6491 0.076 Uiso 1 1 calc R . .
C15 C 0.7698(2) 0.33840(12) 0.5326(4) 0.0512(7) Uani 1 1 d . . .
C16 C 0.6675(3) 0.31518(13) 0.4679(4) 0.0636(8) Uani 1 1 d . . .
H16 H 0.6031 0.3351 0.4316 0.076 Uiso 1 1 calc R . .
C17 C 0.6581(3) 0.26314(13) 0.4554(5) 0.0685(9) Uani 1 1 d . . .
H17 H 0.5881 0.2480 0.4108 0.082 Uiso 1 1 calc R . .
C18 C 0.7525(3) 0.23408(13) 0.5090(4) 0.0602(8) Uani 1 1 d . . .
C19 C 0.8564(3) 0.25531(14) 0.5713(5) 0.0723(9) Uani 1 1 d . . .
H19 H 0.9204 0.2350 0.6048 0.087 Uiso 1 1 calc R . .
C20 C 0.8647(3) 0.30824(13) 0.5836(5) 0.0677(9) Uani 1 1 d . . .
H20 H 0.9349 0.3233 0.6266 0.081 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 S1 2.1478(8) . ?
Ni1 S3 2.1503(8) . ?
Ni1 S2 2.1557(8) . ?
Ni1 S4 2.1693(8) . ?
S1 C2 1.711(3) . ?
S2 C3 1.712(3) . ?
S3 C6 1.715(3) . ?
S4 C7 1.724(3) . ?
Cl1 C18 1.746(3) . ?
N1 C1 1.140(4) . ?
N2 C4 1.144(4) . ?
N3 C5 1.138(4) . ?
N4 C8 1.142(4) . ?
N5 C13 1.323(4) . ?
N5 C9 1.330(4) . ?
N5 C14 1.490(4) . ?
C1 C2 1.445(4) . ?
C2 C3 1.363(4) . ?
C3 C4 1.426(4) . ?
C5 C6 1.431(4) . ?
C6 C7 1.360(4) . ?
C7 C8 1.438(4) . ?
C9 C10 1.352(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.359(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.376(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.360(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.507(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.370(4) . ?
C15 C20 1.380(4) . ?
C16 C17 1.374(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.361(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.362(5) . ?
C19 C20 1.396(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Ni1 S3 86.36(3) . . ?
S1 Ni1 S2 92.05(3) . . ?
S3 Ni1 S2 178.35(3) . . ?
S1 Ni1 S4 176.62(3) . . ?
S3 Ni1 S4 92.08(3) . . ?
S2 Ni1 S4 89.48(3) . . ?
C2 S1 Ni1 103.36(10) . . ?
C3 S2 Ni1 103.71(10) . . ?
C6 S3 Ni1 103.80(10) . . ?
C7 S4 Ni1 102.80(10) . . ?
C13 N5 C9 120.6(3) . . ?
C13 N5 C14 119.7(3) . . ?
C9 N5 C14 119.7(3) . . ?
N1 C1 C2 177.7(3) . . ?
C3 C2 C1 122.3(2) . . ?
C3 C2 S1 121.1(2) . . ?
C1 C2 S1 116.6(2) . . ?
C2 C3 C4 122.0(3) . . ?
C2 C3 S2 119.7(2) . . ?
C4 C3 S2 118.3(2) . . ?
N2 C4 C3 178.4(3) . . ?
N3 C5 C6 176.1(4) . . ?
C7 C6 C5 124.0(3) . . ?
C7 C6 S3 120.3(2) . . ?
C5 C6 S3 115.7(2) . . ?
C6 C7 C8 121.8(3) . . ?
C6 C7 S4 120.9(2) . . ?
C8 C7 S4 117.3(2) . . ?
N4 C8 C7 177.7(4) . . ?
N5 C9 C10 120.9(3) . . ?
N5 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C9 C10 C11 119.8(4) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C12 118.8(4) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
C13 C12 C11 119.3(4) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
N5 C13 C12 120.7(3) . . ?
N5 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
N5 C14 C15 112.5(2) . . ?
N5 C14 H14A 109.1 . . ?
C15 C14 H14A 109.1 . . ?
N5 C14 H14B 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C16 C15 C20 118.4(3) . . ?
C16 C15 C14 121.0(3) . . ?
C20 C15 C14 120.5(3) . . ?
C15 C16 C17 121.5(3) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C18 C17 C16 119.1(3) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C19 121.7(4) . . ?
C17 C18 Cl1 119.1(3) . . ?
C19 C18 Cl1 119.2(3) . . ?
C18 C19 C20 118.6(3) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 H19 120.7 . . ?
C15 C20 C19 120.7(3) . . ?
C15 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.61
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.080


_database_code_depnum_ccdc_archive 'CCDC 892060'
