# 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_wink2_(ICy)2PtCl2_1

_audit_update_record             
;
2011-08-08 # Formatted by publCIF
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H48 Cl2 N4 Pt, 2(C H Cl3)'
_chemical_formula_sum            'C32 H50 Cl8 N4 Pt'
_chemical_formula_weight         969.45

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'
Cl Cl 0.1484 0.1585 '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   P21/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                   10.7953(19)
_cell_length_b                   14.724(3)
_cell_length_c                   12.701(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.930(6)
_cell_angle_gamma                90.00
_cell_volume                     1999.6(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9318
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      35.92

_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             968
_exptl_absorpt_coefficient_mu    4.071
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.4862
_exptl_absorpt_correction_T_max  0.5118
_exptl_absorpt_process_details   
'based on The full data, Bruker SHELXTL  v6.14 (Bruker 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23816
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0156
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         27.50
_reflns_number_total             4584
_reflns_number_gt                4224
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker APEX2 (Bruker, 2008)'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT (Bruker, 2008)'
_computing_structure_solution    'Bruker SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'Bruker SHELXTL'
_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. 

The asymmetric unit consists of a half Pt complex (located on an inversion
 center) and one chloroform solvent molecule in general position.  The
 coordinated Cl ligand and one of the solvent Cl atoms are disordered and each
 was refined in two parts.  In the solvent, the disorder in one Cl atom is
 accompanied with a smaller disorder in the chloroform C atom but this was not
 significant enough to be resolved.  
;

_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)+(0.0217P)²+1.2656P] 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         4584
_refine_ls_number_parameters     225
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0158
_refine_ls_R_factor_gt           0.0142
_refine_ls_wR_factor_ref         0.0416
_refine_ls_wR_factor_gt          0.0402
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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
Pt1 Pt 0.5000 1.0000 0.5000 0.01113(4) Uani 1 2 d S . .
N1 N 0.55866(12) 0.90233(9) 0.71275(10) 0.0148(3) Uani 1 1 d . . .
N2 N 0.38344(13) 0.85676(9) 0.62822(10) 0.0161(3) Uani 1 1 d . . .
Cl1 Cl 0.4649(2) 1.12422(13) 0.60211(17) 0.0219(4) Uani 0.81(2) 1 d P A 1
Cl1' Cl 0.434(4) 1.1265(7) 0.5896(17) 0.052(3) Uani 0.19(2) 1 d P A 2
Cl2 Cl 0.37175(5) 0.18677(4) 0.92488(4) 0.03770(12) Uani 1 1 d . B .
Cl3 Cl 0.32787(7) -0.00166(3) 0.86133(6) 0.03889(14) Uani 1 1 d . B .
Cl4 Cl 0.1393(6) 0.1416(5) 0.8046(7) 0.0420(11) Uani 0.41(4) 1 d P B 1
Cl4' Cl 0.1517(10) 0.1319(6) 0.7789(14) 0.060(2) Uani 0.59(4) 1 d P B 2
C1 C 0.47850(14) 0.91570(11) 0.62238(12) 0.0138(3) Uani 1 1 d . A .
C2 C 0.51521(16) 0.83408(11) 0.77322(13) 0.0192(3) Uani 1 1 d . A .
H2 H 0.5555 0.8115 0.8393 0.023 Uiso 1 1 calc R . .
C3 C 0.40527(16) 0.80583(11) 0.72074(12) 0.0195(3) Uani 1 1 d . A .
H3 H 0.3527 0.7599 0.7428 0.023 Uiso 1 1 calc R . .
C4 C 0.68026(14) 0.94825(11) 0.73791(12) 0.0158(3) Uani 1 1 d . A .
H4 H 0.6854 0.9964 0.6832 0.019 Uiso 1 1 calc R . .
C5 C 0.78546(16) 0.88041(12) 0.73052(13) 0.0220(3) Uani 1 1 d . . .
H5A H 0.7789 0.8567 0.6570 0.026 Uiso 1 1 calc R A .
H5B H 0.7767 0.8286 0.7786 0.026 Uiso 1 1 calc R . .
C6 C 0.91360(16) 0.92440(14) 0.76079(14) 0.0253(4) Uani 1 1 d . A .
H6A H 0.9797 0.8780 0.7596 0.030 Uiso 1 1 calc R . .
H6B H 0.9262 0.9718 0.7080 0.030 Uiso 1 1 calc R . .
C7 C 0.92455(16) 0.96687(14) 0.87112(14) 0.0234(4) Uani 1 1 d . . .
H7A H 1.0072 0.9965 0.8881 0.028 Uiso 1 1 calc R A .
H7B H 0.9181 0.9189 0.9247 0.028 Uiso 1 1 calc R . .
C8 C 0.82113(16) 1.03696(12) 0.87571(14) 0.0215(3) Uani 1 1 d . A .
H8A H 0.8316 1.0872 0.8259 0.026 Uiso 1 1 calc R . .
H8B H 0.8281 1.0627 0.9483 0.026 Uiso 1 1 calc R . .
C9 C 0.69147(19) 0.99429(10) 0.84649(16) 0.0189(4) Uani 1 1 d . . .
H9A H 0.6771 0.9490 0.9011 0.023 Uiso 1 1 calc R A .
H9B H 0.6266 1.0420 0.8453 0.023 Uiso 1 1 calc R . .
C10 C 0.27331(15) 0.84895(11) 0.54650(12) 0.0172(3) Uani 1 1 d . A .
H10 H 0.2828 0.8942 0.4895 0.021 Uiso 1 1 calc R . .
C11 C 0.26796(16) 0.75446(12) 0.49616(14) 0.0229(3) Uani 1 1 d . . .
H11A H 0.2660 0.7079 0.5521 0.027 Uiso 1 1 calc R A .
H11B H 0.3439 0.7443 0.4621 0.027 Uiso 1 1 calc R . .
C12 C 0.15180(17) 0.74472(13) 0.41302(15) 0.0275(4) Uani 1 1 d . A .
H12A H 0.1591 0.7860 0.3527 0.033 Uiso 1 1 calc R . .
H12B H 0.1468 0.6817 0.3855 0.033 Uiso 1 1 calc R . .
C13 C 0.03280(17) 0.76692(13) 0.45965(15) 0.0278(4) Uani 1 1 d . . .
H13A H 0.0210 0.7220 0.5154 0.033 Uiso 1 1 calc R A .
H13B H -0.0400 0.7629 0.4032 0.033 Uiso 1 1 calc R . .
C14 C 0.03977(18) 0.86219(14) 0.50735(15) 0.0275(4) Uani 1 1 d . A .
H14A H -0.0372 0.8745 0.5393 0.033 Uiso 1 1 calc R . .
H14B H 0.0448 0.9074 0.4504 0.033 Uiso 1 1 calc R . .
C15 C 0.15385(16) 0.87196(13) 0.59244(14) 0.0246(4) Uani 1 1 d . . .
H15A H 0.1588 0.9350 0.6197 0.030 Uiso 1 1 calc R A .
H15B H 0.1451 0.8308 0.6526 0.030 Uiso 1 1 calc R . .
C16 C 0.30595(19) 0.11305(14) 0.82383(15) 0.0302(4) Uani 1 1 d . . .
H16 H 0.3427 0.1250 0.7571 0.036 Uiso 1 1 calc R B 1


_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
Pt1 C1 2.0273(16) . ?
Pt1 C1 2.0273(16) 3_676 ?
Pt1 Cl1 2.304(2) . ?
Pt1 Cl1 2.304(2) 3_676 ?
Pt1 Cl1' 2.343(11) . ?
Pt1 Cl1' 2.343(11) 3_676 ?
N1 C1 1.3532(19) . ?
N1 C2 1.385(2) . ?
N1 C4 1.472(2) . ?
N2 C1 1.354(2) . ?
N2 C3 1.387(2) . ?
N2 C10 1.4709(19) . ?
Cl2 C16 1.755(2) . ?
Cl3 C16 1.762(2) . ?
Cl4 C16 1.831(6) . ?
Cl4' C16 1.707(9) . ?
C2 C3 1.344(2) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.525(2) . ?
C4 C9 1.526(2) . ?
C4 H4 1.0000 . ?
C5 C6 1.528(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.524(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.527(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.532(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C15 1.525(2) . ?
C10 C11 1.529(2) . ?
C10 H10 1.0000 . ?
C11 C12 1.531(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.523(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.526(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.529(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16 1.0000 . ?

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
C1 Pt1 C1 179.998(1) . 3_676 ?
C1 Pt1 Cl1 90.53(7) . . ?
C1 Pt1 Cl1 89.46(7) 3_676 . ?
C1 Pt1 Cl1 89.47(7) . 3_676 ?
C1 Pt1 Cl1 90.54(7) 3_676 3_676 ?
Cl1 Pt1 Cl1 180.0 . 3_676 ?
C1 Pt1 Cl1' 92.3(3) . . ?
C1 Pt1 Cl1' 87.7(3) 3_676 . ?
Cl1 Pt1 Cl1' 8.5(9) . . ?
Cl1 Pt1 Cl1' 171.5(9) 3_676 . ?
C1 Pt1 Cl1' 87.7(3) . 3_676 ?
C1 Pt1 Cl1' 92.3(3) 3_676 3_676 ?
Cl1 Pt1 Cl1' 171.5(10) . 3_676 ?
Cl1 Pt1 Cl1' 8.5(9) 3_676 3_676 ?
Cl1' Pt1 Cl1' 179.999(5) . 3_676 ?
C1 N1 C2 110.48(13) . . ?
C1 N1 C4 124.34(13) . . ?
C2 N1 C4 124.95(13) . . ?
C1 N2 C3 110.59(13) . . ?
C1 N2 C10 123.82(13) . . ?
C3 N2 C10 125.60(13) . . ?
N1 C1 N2 105.14(13) . . ?
N1 C1 Pt1 127.73(11) . . ?
N2 C1 Pt1 127.04(11) . . ?
C3 C2 N1 107.03(14) . . ?
C3 C2 H2 126.5 . . ?
N1 C2 H2 126.5 . . ?
C2 C3 N2 106.74(14) . . ?
C2 C3 H3 126.6 . . ?
N2 C3 H3 126.6 . . ?
N1 C4 C5 109.58(13) . . ?
N1 C4 C9 110.93(13) . . ?
C5 C4 C9 112.31(13) . . ?
N1 C4 H4 108.0 . . ?
C5 C4 H4 108.0 . . ?
C9 C4 H4 108.0 . . ?
C4 C5 C6 111.28(14) . . ?
C4 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C7 C6 C5 110.98(14) . . ?
C7 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C6 C7 C8 110.37(14) . . ?
C6 C7 H7A 109.6 . . ?
C8 C7 H7A 109.6 . . ?
C6 C7 H7B 109.6 . . ?
C8 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C7 C8 C9 111.21(15) . . ?
C7 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C4 C9 C8 110.90(15) . . ?
C4 C9 H9A 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.0 . . ?
N2 C10 C15 110.89(13) . . ?
N2 C10 C11 110.27(13) . . ?
C15 C10 C11 112.15(14) . . ?
N2 C10 H10 107.8 . . ?
C15 C10 H10 107.8 . . ?
C11 C10 H10 107.8 . . ?
C10 C11 C12 110.72(15) . . ?
C10 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C13 C12 C11 111.50(15) . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C12 C13 C14 110.72(15) . . ?
C12 C13 H13A 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C13 C14 C15 110.98(16) . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C10 C15 C14 110.48(14) . . ?
C10 C15 H15A 109.6 . . ?
C14 C15 H15A 109.6 . . ?
C10 C15 H15B 109.6 . . ?
C14 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
Cl4' C16 Cl2 114.9(6) . . ?
Cl4' C16 Cl3 109.6(2) . . ?
Cl2 C16 Cl3 111.69(11) . . ?
Cl4' C16 Cl4 12.2(6) . . ?
Cl2 C16 Cl4 104.3(3) . . ?
Cl3 C16 Cl4 110.4(2) . . ?
Cl4' C16 H16 99.8 . . ?
Cl2 C16 H16 110.1 . . ?
Cl3 C16 H16 110.1 . . ?
Cl4 C16 H16 110.1 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.764
_refine_diff_density_min         -1.192
_refine_diff_density_rms         0.077
_database_code_depnum_ccdc_archive 'CCDC 1004879'
#######################################################################
#
#                 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_wink3_(ICy)2Pt(BTF)2_2b

_audit_update_record             
;
2011-08-25 # Formatted by publCIF
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C82 H88 N6 Pt S2, 2(C H2 Cl2)'
_chemical_formula_sum            'C84 H92 Cl4 N6 Pt S2'
_chemical_formula_weight         1586.65

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'
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   P21/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                   8.2552(7)
_cell_length_b                   27.997(2)
_cell_length_c                   16.4264(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.455(2)
_cell_angle_gamma                90.00
_cell_volume                     3793.1(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9895
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      28.14

_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1632
_exptl_absorpt_coefficient_mu    2.094
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6378
_exptl_absorpt_correction_T_max  0.8724
_exptl_absorpt_process_details   
'based on measured indexed crystal faces, Bruker SHELXTL  v6.14 (Bruker 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  'Bruker APEX-II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34768
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.45
_diffrn_reflns_theta_max         27.50
_reflns_number_total             8708
_reflns_number_gt                6184
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker APEX2 DUO(Bruker, 2008)'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT (Bruker, 2008)'
_computing_structure_solution    'Bruker SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'Bruker SHELXTL'
_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. 

The asymmetric unit consists of a half Pt complex and a dichloromethane solvent
 molecule (the complex is located on an inversion center). The C9 cyclohexyl
 group is disordered and refined in two parts. The methyl group at C31 Is also
 disordered and refined in two parts. Each disordered region?s parts were
 refined with their site occupation factors dependently refined.   
;

_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)+(0.0548P)²+3.8843P] 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         8708
_refine_ls_number_parameters     422
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.1111
_refine_ls_wR_factor_gt          0.1037
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.046
_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
Pt1 Pt 0.5000 0.0000 0.0000 0.03479(8) Uani 1 2 d S . .
S1 S 0.71148(15) 0.47202(4) 0.01549(6) 0.0386(3) Uani 1 1 d . . .
Cl1 Cl 0.41441(16) 0.60191(5) 0.17848(7) 0.0527(3) Uani 1 1 d . . .
Cl2 Cl 0.6333(2) 0.67316(5) 0.25047(9) 0.0732(4) Uani 1 1 d . . .
N1 N 0.2993(5) -0.01286(13) 0.1475(2) 0.0395(9) Uani 1 1 d . A .
N2 N 0.1992(6) 0.04303(14) 0.0707(2) 0.0540(11) Uani 1 1 d . . .
N3 N 0.9525(4) 0.46940(12) 0.1231(2) 0.0351(8) Uani 1 1 d . . .
C1 C 0.3214(6) 0.01153(15) 0.0772(3) 0.0402(11) Uani 1 1 d . A .
C2 C 0.1623(7) 0.00412(17) 0.1844(3) 0.0529(13) Uani 1 1 d . . .
H2A H 0.1213 -0.0064 0.2345 0.063 Uiso 1 1 calc R A .
C3 C 0.0992(7) 0.0385(2) 0.1352(3) 0.0628(15) Uani 1 1 d . A .
H3A H 0.0034 0.0563 0.1435 0.075 Uiso 1 1 calc R . .
C4 C 0.4222(5) -0.04492(15) 0.1843(2) 0.0367(10) Uani 1 1 d D . .
H4A H 0.5040 -0.0509 0.1423 0.044 Uiso 1 1 calc R A .
C5 C 0.5100(6) -0.02035(19) 0.2557(3) 0.0513(12) Uani 1 1 d D A .
H5A H 0.5584 0.0099 0.2370 0.062 Uiso 1 1 calc R . .
H5B H 0.4315 -0.0124 0.2976 0.062 Uiso 1 1 calc R . .
C6 C 0.6413(7) -0.05190(19) 0.2926(3) 0.0586(14) Uani 1 1 d D . .
H6A H 0.6915 -0.0359 0.3412 0.070 Uiso 1 1 calc R A .
H6B H 0.7265 -0.0564 0.2527 0.070 Uiso 1 1 calc R . .
C7 C 0.5776(6) -0.10021(18) 0.3173(3) 0.0502(12) Uani 1 1 d D A .
H7A H 0.5039 -0.0962 0.3627 0.060 Uiso 1 1 calc R . .
H7B H 0.6693 -0.1206 0.3367 0.060 Uiso 1 1 calc R . .
C8 C 0.4862(6) -0.12479(17) 0.2455(3) 0.0536(13) Uani 1 1 d D . .
H8A H 0.4363 -0.1547 0.2648 0.064 Uiso 1 1 calc R A .
H8B H 0.5640 -0.1334 0.2037 0.064 Uiso 1 1 calc R . .
C9 C 0.3533(6) -0.09252(15) 0.2069(3) 0.0434(11) Uani 1 1 d D A .
H9A H 0.3048 -0.1082 0.1575 0.052 Uiso 1 1 calc R . .
H9B H 0.2665 -0.0878 0.2459 0.052 Uiso 1 1 calc R . .
C10 C 0.2074(11) 0.0796(3) 0.0022(5) 0.0592(8) Uiso 0.647(6) 1 d PD A 1
H10A H 0.3144 0.0747 -0.0229 0.071 Uiso 0.647(6) 1 calc PR A 1
C11 C 0.2112(17) 0.1288(3) 0.0373(6) 0.0592(8) Uiso 0.647(6) 1 d PD A 1
H11A H 0.3105 0.1326 0.0728 0.071 Uiso 0.647(6) 1 calc PR A 1
H11B H 0.1164 0.1332 0.0715 0.071 Uiso 0.647(6) 1 calc PR A 1
C12 C 0.2088(11) 0.1670(3) -0.0295(6) 0.0592(8) Uiso 0.647(6) 1 d PD A 1
H12A H 0.2085 0.1992 -0.0045 0.071 Uiso 0.647(6) 1 calc PR A 1
H12B H 0.3069 0.1641 -0.0617 0.071 Uiso 0.647(6) 1 calc PR A 1
C13 C 0.0604(10) 0.1608(3) -0.0839(5) 0.0592(8) Uiso 0.647(6) 1 d PD A 1
H13A H 0.0569 0.1850 -0.1280 0.071 Uiso 0.647(6) 1 calc PR A 1
H13B H -0.0389 0.1638 -0.0526 0.071 Uiso 0.647(6) 1 calc PR A 1
C14 C 0.0756(11) 0.1080(3) -0.1209(5) 0.0592(8) Uiso 0.647(6) 1 d PD A 1
H14A H -0.0198 0.1022 -0.1581 0.071 Uiso 0.647(6) 1 calc PR A 1
H14B H 0.1730 0.1070 -0.1540 0.071 Uiso 0.647(6) 1 calc PR A 1
C15 C 0.0878(11) 0.0658(3) -0.0574(5) 0.0592(8) Uiso 0.647(6) 1 d PD A 1
H15A H -0.0177 0.0608 -0.0322 0.071 Uiso 0.647(6) 1 calc PR A 1
H15B H 0.1195 0.0358 -0.0844 0.071 Uiso 0.647(6) 1 calc PR A 1
C10' C 0.1516(19) 0.0812(5) 0.0138(9) 0.0592(8) Uiso 0.353(6) 1 d PD A 2
C11' C 0.201(3) 0.1279(6) 0.0504(10) 0.0592(8) Uiso 0.353(6) 1 d PD A 2
H11C H 0.3203 0.1285 0.0588 0.071 Uiso 0.353(6) 1 calc PR A 2
H11D H 0.1533 0.1309 0.1045 0.071 Uiso 0.353(6) 1 calc PR A 2
C12' C 0.149(2) 0.1699(5) -0.0008(8) 0.0592(8) Uiso 0.353(6) 1 d PD A 2
H12C H 0.0305 0.1747 0.0015 0.071 Uiso 0.353(6) 1 calc PR A 2
H12D H 0.2042 0.1992 0.0196 0.071 Uiso 0.353(6) 1 calc PR A 2
C13' C 0.1932(18) 0.1601(5) -0.0850(8) 0.0592(8) Uiso 0.353(6) 1 d PD A 2
H13C H 0.2958 0.1419 -0.0873 0.071 Uiso 0.353(6) 1 calc PR A 2
H13D H 0.2002 0.1896 -0.1178 0.071 Uiso 0.353(6) 1 calc PR A 2
C14' C 0.0419(18) 0.1290(6) -0.1114(9) 0.0592(8) Uiso 0.353(6) 1 d PD A 2
H14C H 0.0528 0.1173 -0.1677 0.071 Uiso 0.353(6) 1 calc PR A 2
H14D H -0.0577 0.1486 -0.1100 0.071 Uiso 0.353(6) 1 calc PR A 2
C15' C 0.0294(19) 0.0848(5) -0.0503(9) 0.0592(8) Uiso 0.353(6) 1 d PD A 2
H15C H -0.0774 0.0864 -0.0253 0.071 Uiso 0.353(6) 1 calc PR A 2
H15D H 0.0315 0.0551 -0.0829 0.071 Uiso 0.353(6) 1 calc PR A 2
C16 C 0.6082(5) 0.06025(15) 0.0412(3) 0.0373(10) Uani 1 1 d . . .
C17 C 0.6615(5) 0.09743(15) 0.0631(2) 0.0336(9) Uani 1 1 d . . .
C18 C 0.7173(5) 0.14571(14) 0.0795(2) 0.0332(9) Uani 1 1 d . . .
C19 C 0.8218(5) 0.15716(15) 0.1457(2) 0.0347(9) Uani 1 1 d . . .
H19A H 0.8563 0.1326 0.1824 0.042 Uiso 1 1 calc R . .
C20 C 0.8762(5) 0.20311(15) 0.1590(2) 0.0365(10) Uani 1 1 d . . .
H20A H 0.9497 0.2100 0.2035 0.044 Uiso 1 1 calc R . .
C21 C 0.8226(5) 0.23909(14) 0.1069(2) 0.0323(9) Uani 1 1 d . . .
C22 C 0.8522(5) 0.29096(14) 0.1079(2) 0.0318(9) Uani 1 1 d . . .
C23 C 0.9499(5) 0.31939(15) 0.1593(2) 0.0347(9) Uani 1 1 d . . .
H23A H 1.0156 0.3053 0.2017 0.042 Uiso 1 1 calc R . .
C24 C 0.9501(5) 0.36823(15) 0.1479(2) 0.0336(9) Uani 1 1 d . . .
H24A H 1.0175 0.3877 0.1824 0.040 Uiso 1 1 calc R . .
C25 C 0.8535(5) 0.38937(14) 0.0867(2) 0.0321(9) Uani 1 1 d . . .
C26 C 0.7589(5) 0.36093(14) 0.0337(2) 0.0334(9) Uani 1 1 d . . .
H26A H 0.6949 0.3751 -0.0092 0.040 Uiso 1 1 calc R . .
C27 C 0.7590(5) 0.31186(14) 0.0440(2) 0.0329(9) Uani 1 1 d . . .
C28 C 0.6704(5) 0.27392(14) -0.0071(2) 0.0346(9) Uani 1 1 d . B .
C29 C 0.7156(5) 0.22892(14) 0.0404(2) 0.0313(9) Uani 1 1 d . . .
C30 C 0.6638(5) 0.18285(15) 0.0272(2) 0.0352(9) Uani 1 1 d . . .
H30A H 0.5912 0.1760 -0.0177 0.042 Uiso 1 1 calc R . .
C31 C 0.7402(6) 0.27340(15) -0.0934(3) 0.0437(11) Uani 1 1 d . . .
H31A H 0.7153 0.3046 -0.1194 0.052 Uiso 0.576(7) 1 calc PR B 1
H31B H 0.8597 0.2710 -0.0868 0.052 Uiso 0.576(7) 1 calc PR B 1
H31C H 0.6870 0.2471 -0.1246 0.052 Uiso 0.424(7) 1 calc PR B 2
H31D H 0.7080 0.3036 -0.1209 0.052 Uiso 0.424(7) 1 calc PR B 2
C32 C 0.6825(10) 0.2348(3) -0.1513(5) 0.0442(15) Uiso 0.576(7) 1 d P B 1
H32A H 0.7346 0.2386 -0.2034 0.066 Uiso 0.576(7) 1 calc PR B 1
H32B H 0.5646 0.2370 -0.1602 0.066 Uiso 0.576(7) 1 calc PR B 1
H32C H 0.7106 0.2035 -0.1281 0.066 Uiso 0.576(7) 1 calc PR B 1
C32' C 0.9170(13) 0.2679(4) -0.0993(7) 0.0442(15) Uiso 0.424(7) 1 d P B 2
H32D H 0.9445 0.2681 -0.1567 0.066 Uiso 0.424(7) 1 calc PR B 2
H32E H 0.9515 0.2376 -0.0743 0.066 Uiso 0.424(7) 1 calc PR B 2
H32F H 0.9725 0.2944 -0.0708 0.066 Uiso 0.424(7) 1 calc PR B 2
C33 C 0.4866(6) 0.28231(17) -0.0132(3) 0.0451(12) Uani 1 1 d . . .
H33A H 0.4653 0.3134 -0.0404 0.054 Uiso 1 1 calc R B .
H33B H 0.4361 0.2571 -0.0481 0.054 Uiso 1 1 calc R . .
C34 C 0.4056(6) 0.28237(19) 0.0676(3) 0.0553(14) Uani 1 1 d . B .
H34A H 0.2889 0.2876 0.0584 0.083 Uiso 1 1 calc R . .
H34B H 0.4516 0.3080 0.1021 0.083 Uiso 1 1 calc R . .
H34C H 0.4239 0.2516 0.0947 0.083 Uiso 1 1 calc R . .
C35 C 0.8527(5) 0.44195(14) 0.0803(2) 0.0309(9) Uani 1 1 d . . .
C36 C 0.7910(5) 0.52576(15) 0.0501(2) 0.0348(10) Uani 1 1 d . . .
C37 C 0.7464(6) 0.57277(16) 0.0281(3) 0.041(1) Uani 1 1 d . . .
H37A H 0.6592 0.5788 -0.0101 0.049 Uiso 1 1 calc R . .
C38 C 0.8339(6) 0.60949(16) 0.0639(3) 0.0418(11) Uani 1 1 d . . .
H38A H 0.8076 0.6414 0.0491 0.050 Uiso 1 1 calc R . .
C39 C 0.9597(6) 0.60136(16) 0.1214(3) 0.0417(11) Uani 1 1 d . . .
H39A H 1.0157 0.6277 0.1458 0.050 Uiso 1 1 calc R . .
C40 C 1.0035(6) 0.55580(16) 0.1430(3) 0.0436(11) Uani 1 1 d . . .
H40A H 1.0891 0.5502 0.1823 0.052 Uiso 1 1 calc R . .
C41 C 0.9188(5) 0.51721(15) 0.1055(3) 0.0327(9) Uani 1 1 d . . .
C42 C 0.5731(6) 0.61287(18) 0.2502(3) 0.0489(12) Uani 1 1 d . . .
H42A H 0.6669 0.5925 0.2378 0.059 Uiso 1 1 calc R . .
H42B H 0.5379 0.6041 0.3051 0.059 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
Pt1 C1 2.012(5) 3_655 ?
Pt1 C1 2.012(5) . ?
Pt1 C16 2.012(5) 3_655 ?
Pt1 C16 2.012(5) . ?
S1 C36 1.728(4) . ?
S1 C35 1.760(4) . ?
Cl1 C42 1.751(5) . ?
Cl2 C42 1.760(5) . ?
N1 C1 1.360(6) . ?
N1 C2 1.390(6) . ?
N1 C4 1.465(6) . ?
N2 C1 1.341(6) . ?
N2 C3 1.376(6) . ?
N2 C10' 1.462(15) . ?
N2 C10 1.525(9) . ?
N3 C35 1.309(5) . ?
N3 C41 1.395(6) . ?
C2 C3 1.347(7) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
C4 C9 1.502(6) . ?
C4 C5 1.518(6) . ?
C4 H4A 1.0000 . ?
C5 C6 1.506(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.512(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.536(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.537(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C15 1.413(10) . ?
C10 C11 1.494(10) . ?
C10 H10A 1.0000 . ?
C11 C12 1.534(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.495(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.605(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.575(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C10' C15' 1.431(13) . ?
C10' C11' 1.489(14) . ?
C11' C12' 1.497(14) . ?
C11' H11C 0.9900 . ?
C11' H11D 0.9900 . ?
C12' C13' 1.473(14) . ?
C12' H12C 0.9900 . ?
C12' H12D 0.9900 . ?
C13' C14' 1.566(14) . ?
C13' H13C 0.9900 . ?
C13' H13D 0.9900 . ?
C14' C15' 1.599(14) . ?
C14' H14C 0.9900 . ?
C14' H14D 0.9900 . ?
C15' H15C 0.9900 . ?
C15' H15D 0.9900 . ?
C16 C17 1.180(6) . ?
C17 C18 1.450(6) . ?
C18 C19 1.395(6) . ?
C18 C30 1.408(6) . ?
C19 C20 1.377(6) . ?
C19 H19A 0.9500 . ?
C20 C21 1.383(6) . ?
C20 H20A 0.9500 . ?
C21 C29 1.403(5) . ?
C21 C22 1.473(5) . ?
C22 C23 1.393(5) . ?
C22 C27 1.402(6) . ?
C23 C24 1.380(6) . ?
C23 H23A 0.9500 . ?
C24 C25 1.388(6) . ?
C24 H24A 0.9500 . ?
C25 C26 1.394(6) . ?
C25 C35 1.476(5) . ?
C26 C27 1.384(5) . ?
C26 H26A 0.9500 . ?
C27 C28 1.522(5) . ?
C28 C29 1.521(5) . ?
C28 C33 1.535(6) . ?
C28 C31 1.552(6) . ?
C29 C30 1.373(5) . ?
C30 H30A 0.9500 . ?
C31 C32' 1.475(12) . ?
C31 C32 1.504(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 H31C 0.9900 . ?
C31 H31D 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32' H32D 0.9800 . ?
C32' H32E 0.9800 . ?
C32' H32F 0.9800 . ?
C33 C34 1.511(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C36 C41 1.384(6) . ?
C36 C37 1.410(6) . ?
C37 C38 1.374(6) . ?
C37 H37A 0.9500 . ?
C38 C39 1.392(7) . ?
C38 H38A 0.9500 . ?
C39 C40 1.368(6) . ?
C39 H39A 0.9500 . ?
C40 C41 1.414(6) . ?
C40 H40A 0.9500 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?

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
C1 Pt1 C1 180.0(4) 3_655 . ?
C1 Pt1 C16 88.88(17) 3_655 3_655 ?
C1 Pt1 C16 91.12(17) . 3_655 ?
C1 Pt1 C16 91.12(17) 3_655 . ?
C1 Pt1 C16 88.88(17) . . ?
C16 Pt1 C16 180.0(3) 3_655 . ?
C36 S1 C35 89.1(2) . . ?
C1 N1 C2 109.9(4) . . ?
C1 N1 C4 122.8(4) . . ?
C2 N1 C4 126.2(4) . . ?
C1 N2 C3 110.6(4) . . ?
C1 N2 C10' 135.4(8) . . ?
C3 N2 C10' 114.0(8) . . ?
C1 N2 C10 116.3(5) . . ?
C3 N2 C10 132.7(5) . . ?
C10' N2 C10 19.5(7) . . ?
C35 N3 C41 109.7(3) . . ?
N2 C1 N1 105.7(4) . . ?
N2 C1 Pt1 128.7(3) . . ?
N1 C1 Pt1 125.6(4) . . ?
C3 C2 N1 106.5(4) . . ?
C3 C2 H2A 126.8 . . ?
N1 C2 H2A 126.8 . . ?
C2 C3 N2 107.4(5) . . ?
C2 C3 H3A 126.3 . . ?
N2 C3 H3A 126.3 . . ?
N1 C4 C9 112.5(4) . . ?
N1 C4 C5 109.9(4) . . ?
C9 C4 C5 112.6(4) . . ?
N1 C4 H4A 107.2 . . ?
C9 C4 H4A 107.2 . . ?
C5 C4 H4A 107.2 . . ?
C6 C5 C4 110.9(4) . . ?
C6 C5 H5A 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 108.0 . . ?
C5 C6 C7 112.3(4) . . ?
C5 C6 H6A 109.1 . . ?
C7 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
C7 C6 H6B 109.1 . . ?
H6A C6 H6B 107.9 . . ?
C6 C7 C8 111.1(4) . . ?
C6 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C7 C8 C9 111.9(4) . . ?
C7 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C4 C9 C8 110.6(4) . . ?
C4 C9 H9A 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C15 C10 C11 121.4(8) . . ?
C15 C10 N2 106.1(7) . . ?
C11 C10 N2 109.5(6) . . ?
C15 C10 H10A 106.3 . . ?
C11 C10 H10A 106.3 . . ?
N2 C10 H10A 106.3 . . ?
C10 C11 C12 111.6(8) . . ?
C10 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
C13 C12 C11 109.4(8) . . ?
C13 C12 H12A 109.8 . . ?
C11 C12 H12A 109.8 . . ?
C13 C12 H12B 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
C12 C13 C14 105.0(7) . . ?
C12 C13 H13A 110.7 . . ?
C14 C13 H13A 110.7 . . ?
C12 C13 H13B 110.7 . . ?
C14 C13 H13B 110.7 . . ?
H13A C13 H13B 108.8 . . ?
C15 C14 C13 116.3(6) . . ?
C15 C14 H14A 108.2 . . ?
C13 C14 H14A 108.2 . . ?
C15 C14 H14B 108.2 . . ?
C13 C14 H14B 108.2 . . ?
H14A C14 H14B 107.4 . . ?
C10 C15 C14 106.1(7) . . ?
C10 C15 H15A 110.5 . . ?
C14 C15 H15A 110.5 . . ?
C10 C15 H15B 110.5 . . ?
C14 C15 H15B 110.5 . . ?
H15A C15 H15B 108.7 . . ?
C15' C10' N2 133.2(12) . . ?
C15' C10' C11' 114.0(12) . . ?
N2 C10' C11' 108.9(11) . . ?
C10' C11' C12' 113.4(12) . . ?
C10' C11' H11C 108.9 . . ?
C12' C11' H11C 108.9 . . ?
C10' C11' H11D 108.9 . . ?
C12' C11' H11D 108.9 . . ?
H11C C11' H11D 107.7 . . ?
C13' C12' C11' 107.7(13) . . ?
C13' C12' H12C 110.2 . . ?
C11' C12' H12C 110.2 . . ?
C13' C12' H12D 110.2 . . ?
C11' C12' H12D 110.2 . . ?
H12C C12' H12D 108.5 . . ?
C12' C13' C14' 97.9(11) . . ?
C12' C13' H13C 112.2 . . ?
C14' C13' H13C 112.2 . . ?
C12' C13' H13D 112.2 . . ?
C14' C13' H13D 112.2 . . ?
H13C C13' H13D 109.8 . . ?
C13' C14' C15' 109.2(10) . . ?
C13' C14' H14C 109.8 . . ?
C15' C14' H14C 109.8 . . ?
C13' C14' H14D 109.8 . . ?
C15' C14' H14D 109.8 . . ?
H14C C14' H14D 108.3 . . ?
C10' C15' C14' 117.0(11) . . ?
C10' C15' H15C 108.0 . . ?
C14' C15' H15C 108.0 . . ?
C10' C15' H15D 108.0 . . ?
C14' C15' H15D 108.0 . . ?
H15C C15' H15D 107.3 . . ?
C17 C16 Pt1 174.9(4) . . ?
C16 C17 C18 172.0(4) . . ?
C19 C18 C30 118.2(4) . . ?
C19 C18 C17 122.7(4) . . ?
C30 C18 C17 119.1(4) . . ?
C20 C19 C18 121.7(4) . . ?
C20 C19 H19A 119.2 . . ?
C18 C19 H19A 119.2 . . ?
C19 C20 C21 119.2(4) . . ?
C19 C20 H20A 120.4 . . ?
C21 C20 H20A 120.4 . . ?
C20 C21 C29 120.5(4) . . ?
C20 C21 C22 131.5(4) . . ?
C29 C21 C22 107.9(4) . . ?
C23 C22 C27 120.0(4) . . ?
C23 C22 C21 131.5(4) . . ?
C27 C22 C21 108.5(3) . . ?
C24 C23 C22 119.2(4) . . ?
C24 C23 H23A 120.4 . . ?
C22 C23 H23A 120.4 . . ?
C23 C24 C25 121.1(4) . . ?
C23 C24 H24A 119.4 . . ?
C25 C24 H24A 119.4 . . ?
C24 C25 C26 119.8(4) . . ?
C24 C25 C35 118.5(4) . . ?
C26 C25 C35 121.6(4) . . ?
C27 C26 C25 119.6(4) . . ?
C27 C26 H26A 120.2 . . ?
C25 C26 H26A 120.2 . . ?
C26 C27 C22 120.2(4) . . ?
C26 C27 C28 128.9(4) . . ?
C22 C27 C28 110.9(3) . . ?
C29 C28 C27 101.1(3) . . ?
C29 C28 C33 112.4(4) . . ?
C27 C28 C33 112.3(3) . . ?
C29 C28 C31 111.6(3) . . ?
C27 C28 C31 108.8(4) . . ?
C33 C28 C31 110.3(4) . . ?
C30 C29 C21 119.7(4) . . ?
C30 C29 C28 129.0(4) . . ?
C21 C29 C28 111.4(3) . . ?
C29 C30 C18 120.6(4) . . ?
C29 C30 H30A 119.7 . . ?
C18 C30 H30A 119.7 . . ?
C32' C31 C32 99.8(6) . . ?
C32' C31 C28 117.9(6) . . ?
C32 C31 C28 117.6(5) . . ?
C32' C31 H31A 104.6 . . ?
C32 C31 H31A 107.9 . . ?
C28 C31 H31A 107.9 . . ?
C32' C31 H31B 10.3 . . ?
C32 C31 H31B 107.9 . . ?
C28 C31 H31B 107.9 . . ?
H31A C31 H31B 107.2 . . ?
C32' C31 H31C 107.8 . . ?
C32 C31 H31C 10.1 . . ?
C28 C31 H31C 107.8 . . ?
H31A C31 H31C 110.7 . . ?
H31B C31 H31C 115.0 . . ?
C32' C31 H31D 107.8 . . ?
C32 C31 H31D 104.7 . . ?
C28 C31 H31D 107.8 . . ?
H31A C31 H31D 4.1 . . ?
H31B C31 H31D 110.8 . . ?
H31C C31 H31D 107.2 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C32' H32D 109.5 . . ?
C31 C32' H32E 109.5 . . ?
H32D C32' H32E 109.5 . . ?
C31 C32' H32F 109.5 . . ?
H32D C32' H32F 109.5 . . ?
H32E C32' H32F 109.5 . . ?
C34 C33 C28 114.6(4) . . ?
C34 C33 H33A 108.6 . . ?
C28 C33 H33A 108.6 . . ?
C34 C33 H33B 108.6 . . ?
C28 C33 H33B 108.6 . . ?
H33A C33 H33B 107.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N3 C35 C25 123.1(4) . . ?
N3 C35 S1 115.4(3) . . ?
C25 C35 S1 121.4(3) . . ?
C41 C36 C37 120.9(4) . . ?
C41 C36 S1 109.5(3) . . ?
C37 C36 S1 129.6(4) . . ?
C38 C37 C36 117.5(4) . . ?
C38 C37 H37A 121.3 . . ?
C36 C37 H37A 121.3 . . ?
C37 C38 C39 122.1(4) . . ?
C37 C38 H38A 118.9 . . ?
C39 C38 H38A 118.9 . . ?
C40 C39 C38 120.6(4) . . ?
C40 C39 H39A 119.7 . . ?
C38 C39 H39A 119.7 . . ?
C39 C40 C41 118.6(4) . . ?
C39 C40 H40A 120.7 . . ?
C41 C40 H40A 120.7 . . ?
C36 C41 N3 116.3(4) . . ?
C36 C41 C40 120.2(4) . . ?
N3 C41 C40 123.5(4) . . ?
Cl1 C42 Cl2 111.9(3) . . ?
Cl1 C42 H42A 109.2 . . ?
Cl2 C42 H42A 109.2 . . ?
Cl1 C42 H42B 109.2 . . ?
Cl2 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.607
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.087
_database_code_depnum_ccdc_archive 'CCDC 1004880'
#######################################################################
#
#                 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_wink6_(ICy)2Pt(PE2)2_2a

_audit_update_record             
;
2012-03-01 # Formatted by publCIF
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H66 N4 Pt1, 2(C H2 Cl2)'
_chemical_formula_sum            'C64 H70 Cl4 N4 Pt'
_chemical_formula_weight         1232.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/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                   9.0339(4)
_cell_length_b                   20.7765(9)
_cell_length_c                   15.4670(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.326(2)
_cell_angle_gamma                90.00
_cell_volume                     2846.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9768
_cell_measurement_theta_min      5.16
_cell_measurement_theta_max      67.54

_exptl_crystal_description       needles
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1256
_exptl_absorpt_coefficient_mu    6.664
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.2888
_exptl_absorpt_correction_T_max  0.6454
_exptl_absorpt_process_details   
'based on measured indexed crystal faces, Bruker SHELXTL  v6.14 (Bruker 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'I\mS microsource'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        <1
_diffrn_reflns_number            72981
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0117
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         5.16
_diffrn_reflns_theta_max         68.00
_reflns_number_total             5134
_reflns_number_gt                4881
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker APEX2 (Bruker, 2008)'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT (Bruker, 2008)'
_computing_structure_solution    'Bruker SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 All H atoms were positioned geometrically ( C---H = 0.93/1.00 Å) and allowed 
 to ride with Uiso(H)= 1.2/1.5Ueq(C). 
 Methyl ones were allowed to rotate around the corresponding C---C. 

The asymmetric unit consists of a half Pt complex and a dichloromethane solvent
 molecule.  
;

_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)+(0.0287P)²+5.6075P] 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         5134
_refine_ls_number_parameters     331
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0250
_refine_ls_wR_factor_ref         0.0643
_refine_ls_wR_factor_gt          0.0629
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_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
Pt1 Pt 0.5000 0.5000 0.5000 0.01543(6) Uani 1 2 d S . .
Cl1 Cl 0.26079(12) 0.33422(5) 0.81801(7) 0.0567(2) Uani 1 1 d . . .
Cl2 Cl 0.42594(12) 0.43790(5) 0.92385(8) 0.0642(3) Uani 1 1 d . . .
N1 N 0.3560(2) 0.52868(10) 0.66006(14) 0.0209(4) Uani 1 1 d . . .
N2 N 0.2495(2) 0.44817(10) 0.58541(14) 0.0199(4) Uani 1 1 d . . .
C1 C 0.3621(3) 0.49150(12) 0.58866(18) 0.0195(5) Uani 1 1 d . . .
C2 C 0.2389(3) 0.50904(13) 0.6998(2) 0.0242(6) Uani 1 1 d . . .
H2A H 0.2111 0.5275 0.7505 0.029 Uiso 1 1 calc R . .
C3 C 0.1720(3) 0.45877(13) 0.65290(18) 0.0234(5) Uani 1 1 d . . .
H3A H 0.0877 0.4351 0.6640 0.028 Uiso 1 1 calc R . .
C4 C 0.4606(3) 0.58176(13) 0.69176(18) 0.0230(5) Uani 1 1 d . . .
H4A H 0.5398 0.5825 0.6547 0.028 Uiso 1 1 calc R . .
C5 C 0.3808(3) 0.64670(13) 0.68187(19) 0.0271(6) Uani 1 1 d . . .
H5A H 0.3041 0.6481 0.7196 0.032 Uiso 1 1 calc R . .
H5B H 0.3288 0.6530 0.6199 0.032 Uiso 1 1 calc R . .
C6 C 0.4969(4) 0.70022(14) 0.7089(2) 0.0339(7) Uani 1 1 d . . .
H6A H 0.5683 0.7007 0.6679 0.041 Uiso 1 1 calc R . .
H6B H 0.4446 0.7423 0.7045 0.041 Uiso 1 1 calc R . .
C7 C 0.5848(4) 0.69096(15) 0.8029(2) 0.0366(7) Uani 1 1 d . . .
H7A H 0.6647 0.7241 0.8161 0.044 Uiso 1 1 calc R . .
H7B H 0.5158 0.6967 0.8448 0.044 Uiso 1 1 calc R . .
C8 C 0.6565(4) 0.62444(15) 0.8159(2) 0.0346(7) Uani 1 1 d . . .
H8A H 0.7034 0.6185 0.8788 0.041 Uiso 1 1 calc R . .
H8B H 0.7371 0.6211 0.7810 0.041 Uiso 1 1 calc R . .
C9 C 0.5396(3) 0.57123(14) 0.78728(19) 0.0292(6) Uani 1 1 d . . .
H9A H 0.5902 0.5287 0.7932 0.035 Uiso 1 1 calc R . .
H9B H 0.4642 0.5716 0.8259 0.035 Uiso 1 1 calc R . .
C10 C 0.2155(3) 0.39743(12) 0.51808(17) 0.0207(5) Uani 1 1 d . . .
H10A H 0.2982 0.3980 0.4835 0.025 Uiso 1 1 calc R . .
C11 C 0.0686(3) 0.41077(14) 0.45379(19) 0.0275(6) Uani 1 1 d . . .
H11A H 0.0732 0.4536 0.4264 0.033 Uiso 1 1 calc R . .
H11B H -0.0165 0.4108 0.4855 0.033 Uiso 1 1 calc R . .
C12 C 0.0434(3) 0.35877(14) 0.38232(19) 0.0294(6) Uani 1 1 d . . .
H12A H -0.0534 0.3668 0.3411 0.035 Uiso 1 1 calc R . .
H12B H 0.1254 0.3607 0.3484 0.035 Uiso 1 1 calc R . .
C13 C 0.0401(3) 0.29188(14) 0.42295(19) 0.0290(6) Uani 1 1 d . . .
H13A H -0.0469 0.2887 0.4530 0.035 Uiso 1 1 calc R . .
H13B H 0.0272 0.2590 0.3758 0.035 Uiso 1 1 calc R . .
C14 C 0.1858(4) 0.27902(14) 0.4890(2) 0.0317(6) Uani 1 1 d . . .
H14A H 0.2711 0.2772 0.4576 0.038 Uiso 1 1 calc R . .
H14B H 0.1787 0.2367 0.5174 0.038 Uiso 1 1 calc R . .
C15 C 0.2166(3) 0.33130(13) 0.56006(19) 0.0280(6) Uani 1 1 d . . .
H15A H 0.1384 0.3295 0.5968 0.034 Uiso 1 1 calc R . .
H15B H 0.3160 0.3236 0.5988 0.034 Uiso 1 1 calc R . .
C16 C 0.4043(3) 0.58604(12) 0.46413(17) 0.0207(5) Uani 1 1 d . . .
C17 C 0.3506(3) 0.63832(13) 0.44679(18) 0.0241(6) Uani 1 1 d . . .
C18 C 0.2868(3) 0.70153(13) 0.42802(18) 0.0232(5) Uani 1 1 d . . .
C19 C 0.3538(3) 0.75571(14) 0.47335(19) 0.0269(6) Uani 1 1 d . . .
H19A H 0.4430 0.7506 0.5170 0.032 Uiso 1 1 calc R . .
C20 C 0.2929(3) 0.81651(13) 0.45591(19) 0.0274(6) Uani 1 1 d . . .
H20A H 0.3405 0.8525 0.4878 0.033 Uiso 1 1 calc R . .
C21 C 0.1618(3) 0.82563(13) 0.39186(18) 0.0242(6) Uani 1 1 d . . .
C22 C 0.0936(3) 0.77194(14) 0.34641(18) 0.0267(6) Uani 1 1 d . . .
H22A H 0.0045 0.7772 0.3027 0.032 Uiso 1 1 calc R . .
C23 C 0.1542(3) 0.71127(13) 0.36429(18) 0.0265(6) Uani 1 1 d . . .
H23A H 0.1055 0.6753 0.3329 0.032 Uiso 1 1 calc R . .
C24 C 0.0987(3) 0.88888(13) 0.37473(18) 0.0253(6) Uani 1 1 d . . .
C25 C 0.0455(3) 0.94174(13) 0.36345(18) 0.0250(6) Uani 1 1 d . . .
C26 C -0.0221(3) 1.00460(12) 0.3520(2) 0.0236(6) Uani 1 1 d . . .
C27 C 0.0173(3) 1.05164(14) 0.41667(19) 0.0272(6) Uani 1 1 d . . .
H27A H 0.0922 1.0427 0.4675 0.033 Uiso 1 1 calc R . .
C28 C -0.0519(4) 1.11128(14) 0.4073(2) 0.0307(6) Uani 1 1 d . . .
H28A H -0.0243 1.1431 0.4516 0.037 Uiso 1 1 calc R . .
C29 C -0.1614(3) 1.12471(14) 0.3335(2) 0.0321(7) Uani 1 1 d . . .
H29A H -0.2096 1.1656 0.3275 0.039 Uiso 1 1 calc R . .
C30 C -0.2008(3) 1.07871(14) 0.2683(2) 0.0320(6) Uani 1 1 d . . .
H30A H -0.2756 1.0881 0.2176 0.038 Uiso 1 1 calc R . .
C31 C -0.1314(3) 1.01898(14) 0.2768(2) 0.0285(6) Uani 1 1 d . . .
H31A H -0.1578 0.9877 0.2315 0.034 Uiso 1 1 calc R . .
C32 C 0.4235(5) 0.3846(2) 0.8341(3) 0.0579(11) Uani 1 1 d . . .
H32A H 0.5155 0.3575 0.8456 0.069 Uiso 1 1 calc R . .
H32B H 0.4239 0.4097 0.7798 0.069 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
Pt1 C16 2.016(3) 3_666 ?
Pt1 C16 2.016(3) . ?
Pt1 C1 2.033(3) . ?
Pt1 C1 2.033(3) 3_666 ?
Cl1 C32 1.781(5) . ?
Cl2 C32 1.773(5) . ?
N1 C1 1.358(3) . ?
N1 C2 1.386(4) . ?
N1 C4 1.472(3) . ?
N2 C1 1.352(3) . ?
N2 C3 1.384(3) . ?
N2 C10 1.471(3) . ?
C2 C3 1.345(4) . ?
C4 C5 1.523(4) . ?
C4 C9 1.525(4) . ?
C5 C6 1.530(4) . ?
C6 C7 1.526(5) . ?
C7 C8 1.523(5) . ?
C8 C9 1.533(4) . ?
C10 C15 1.519(4) . ?
C10 C11 1.519(4) . ?
C11 C12 1.530(4) . ?
C12 C13 1.528(4) . ?
C13 C14 1.523(4) . ?
C14 C15 1.531(4) . ?
C16 C17 1.198(4) . ?
C17 C18 1.440(4) . ?
C18 C19 1.400(4) . ?
C18 C23 1.408(4) . ?
C19 C20 1.383(4) . ?
C20 C21 1.399(4) . ?
C21 C22 1.396(4) . ?
C21 C24 1.436(4) . ?
C22 C23 1.380(4) . ?
C24 C25 1.198(4) . ?
C25 C26 1.438(4) . ?
C26 C27 1.394(4) . ?
C26 C31 1.402(4) . ?
C27 C28 1.383(4) . ?
C28 C29 1.385(5) . ?
C29 C30 1.384(5) . ?
C30 C31 1.385(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C16 Pt1 C16 180.000(1) 3_666 . ?
C16 Pt1 C1 91.36(10) 3_666 . ?
C16 Pt1 C1 88.64(10) . . ?
C16 Pt1 C1 88.64(10) 3_666 3_666 ?
C16 Pt1 C1 91.36(10) . 3_666 ?
C1 Pt1 C1 180.000(1) . 3_666 ?
C1 N1 C2 110.5(2) . . ?
C1 N1 C4 124.8(2) . . ?
C2 N1 C4 124.7(2) . . ?
C1 N2 C3 110.8(2) . . ?
C1 N2 C10 123.7(2) . . ?
C3 N2 C10 125.6(2) . . ?
N2 C1 N1 105.0(2) . . ?
N2 C1 Pt1 126.08(19) . . ?
N1 C1 Pt1 128.86(19) . . ?
C3 C2 N1 106.9(2) . . ?
C2 C3 N2 106.9(2) . . ?
N1 C4 C5 111.7(2) . . ?
N1 C4 C9 111.3(2) . . ?
C5 C4 C9 110.3(2) . . ?
C4 C5 C6 109.3(2) . . ?
C7 C6 C5 111.7(3) . . ?
C8 C7 C6 111.6(2) . . ?
C7 C8 C9 111.4(3) . . ?
C4 C9 C8 109.9(2) . . ?
N2 C10 C15 111.3(2) . . ?
N2 C10 C11 111.5(2) . . ?
C15 C10 C11 112.1(2) . . ?
C10 C11 C12 109.3(2) . . ?
C13 C12 C11 110.9(2) . . ?
C14 C13 C12 110.6(2) . . ?
C13 C14 C15 111.6(2) . . ?
C10 C15 C14 110.5(2) . . ?
C17 C16 Pt1 176.8(2) . . ?
C16 C17 C18 178.7(3) . . ?
C19 C18 C23 117.4(2) . . ?
C19 C18 C17 121.0(3) . . ?
C23 C18 C17 121.6(3) . . ?
C20 C19 C18 121.4(3) . . ?
C19 C20 C21 120.7(3) . . ?
C22 C21 C20 118.5(2) . . ?
C22 C21 C24 121.2(3) . . ?
C20 C21 C24 120.3(3) . . ?
C23 C22 C21 120.7(3) . . ?
C22 C23 C18 121.4(3) . . ?
C25 C24 C21 177.7(3) . . ?
C24 C25 C26 177.9(3) . . ?
C27 C26 C31 119.0(3) . . ?
C27 C26 C25 120.4(3) . . ?
C31 C26 C25 120.6(3) . . ?
C28 C27 C26 120.4(3) . . ?
C27 C28 C29 120.1(3) . . ?
C30 C29 C28 120.1(3) . . ?
C29 C30 C31 120.2(3) . . ?
C30 C31 C26 120.1(3) . . ?
Cl2 C32 Cl1 111.1(2) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        68.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.083
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.077
_database_code_depnum_ccdc_archive 'CCDC 1004881'
#######################################################################
#
#                 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_dubi1_(ICy)2Pt(DPAF)2_2c

_audit_update_record             
;
2012-03-28 # Formatted by publCIF
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C92 H100 N6 Pt, 2(C1 H2 Cl2)'
_chemical_formula_sum            'C94 H104 Cl4 N6 Pt'
_chemical_formula_weight         1654.72

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'
Cl Cl 0.1484 0.1585 '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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.9529(2)
_cell_length_b                   13.1998(2)
_cell_length_c                   15.8601(3)
_cell_angle_alpha                105.207(1)
_cell_angle_beta                 93.171(1)
_cell_angle_gamma                93.064(1)
_cell_volume                     2002.60(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9986
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      27.87

_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             856
_exptl_absorpt_coefficient_mu    1.936
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7219
_exptl_absorpt_correction_T_max  0.8605
_exptl_absorpt_process_details   
'based on measured indexed crystal faces, Bruker SHELXTL  v6.14 (Bruker 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        <1
_diffrn_reflns_number            35226
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         27.50
_reflns_number_total             9171
_reflns_number_gt                9118
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker APEX2 (Bruker, 2008)'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT (Bruker, 2008)'
_computing_structure_solution    'Bruker SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 All H atoms were positioned geometrically ( C---H = 0.93/1.00 Å) and allowed 
 to ride with Uiso(H)= 1.2/1.5Ueq(C). 
 Methyl ones were allowed to rotate around the corresponding C---C. 
;

_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)+(0.0402P)²+0.9043P] 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         9171
_refine_ls_number_parameters     474
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0253
_refine_ls_wR_factor_ref         0.0636
_refine_ls_wR_factor_gt          0.0633
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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
Pt1 Pt 0.0000 0.0000 0.0000 0.01787(4) Uani 1 2 d S . .
N1 N -0.08566(18) -0.01362(13) 0.17904(12) 0.0212(3) Uani 1 1 d . . .
N2 N -0.14667(18) 0.12860(14) 0.15160(13) 0.0239(4) Uani 1 1 d . . .
N3 N 0.6816(2) 0.83868(19) 0.44144(16) 0.0440(6) Uani 1 1 d . . .
C1 C -0.0811(2) 0.04081(15) 0.11780(14) 0.0209(4) Uani 1 1 d . . .
C2 C -0.1544(2) 0.03829(17) 0.24953(16) 0.0258(4) Uani 1 1 d . . .
H2A H -0.1712 0.0155 0.3003 0.031 Uiso 1 1 calc R . .
C3 C -0.1927(2) 0.12711(18) 0.23191(16) 0.0282(5) Uani 1 1 d . . .
H3A H -0.2422 0.1792 0.2679 0.034 Uiso 1 1 calc R . .
C4 C -0.1595(2) 0.21502(17) 0.10997(17) 0.0287(5) Uani 1 1 d . . .
H4A H -0.1189 0.1937 0.0522 0.034 Uiso 1 1 calc R . .
C5 C -0.0801(2) 0.31506(17) 0.16438(19) 0.0320(5) Uani 1 1 d . . .
H5A H 0.0150 0.3002 0.1748 0.038 Uiso 1 1 calc R . .
H5B H -0.1186 0.3392 0.2219 0.038 Uiso 1 1 calc R . .
C6 C -0.0858(3) 0.4013(2) 0.1162(2) 0.0418(7) Uani 1 1 d . . .
H6A H -0.0403 0.3795 0.0610 0.050 Uiso 1 1 calc R . .
H6B H -0.0376 0.4668 0.1530 0.050 Uiso 1 1 calc R . .
C7 C -0.2329(3) 0.4220(2) 0.0955(2) 0.0474(7) Uani 1 1 d . . .
H7A H -0.2753 0.4514 0.1509 0.057 Uiso 1 1 calc R . .
H7B H -0.2347 0.4747 0.0611 0.057 Uiso 1 1 calc R . .
C8 C -0.3137(3) 0.3210(2) 0.0438(2) 0.0489(8) Uani 1 1 d . . .
H8A H -0.2776 0.2960 -0.0144 0.059 Uiso 1 1 calc R . .
H8B H -0.4090 0.3360 0.0345 0.059 Uiso 1 1 calc R . .
C9 C -0.3071(2) 0.2347(2) 0.0918(2) 0.0401(6) Uani 1 1 d . . .
H9A H -0.3559 0.1691 0.0555 0.048 Uiso 1 1 calc R . .
H9B H -0.3508 0.2566 0.1477 0.048 Uiso 1 1 calc R . .
C10 C -0.0202(2) -0.11204(16) 0.17210(14) 0.0225(4) Uani 1 1 d . . .
H10A H 0.0153 -0.1337 0.1127 0.027 Uiso 1 1 calc R . .
C11 C 0.0990(3) -0.0973(2) 0.23986(19) 0.0362(6) Uani 1 1 d . . .
H11A H 0.0670 -0.0753 0.2995 0.043 Uiso 1 1 calc R . .
H11B H 0.1642 -0.0413 0.2329 0.043 Uiso 1 1 calc R . .
C12 C 0.1689(3) -0.2004(2) 0.2286(2) 0.0466(7) Uani 1 1 d . . .
H12A H 0.2109 -0.2173 0.1719 0.056 Uiso 1 1 calc R . .
H12B H 0.2414 -0.1911 0.2759 0.056 Uiso 1 1 calc R . .
C13 C 0.0709(4) -0.2907(2) 0.2312(2) 0.0515(8) Uani 1 1 d . . .
H13A H 0.0408 -0.2793 0.2913 0.062 Uiso 1 1 calc R . .
H13B H 0.1176 -0.3568 0.2173 0.062 Uiso 1 1 calc R . .
C14 C -0.0515(4) -0.3022(2) 0.1672(2) 0.0519(8) Uani 1 1 d . . .
H14A H -0.1165 -0.3576 0.1755 0.062 Uiso 1 1 calc R . .
H14B H -0.0232 -0.3246 0.1066 0.062 Uiso 1 1 calc R . .
C15 C -0.1206(3) -0.19924(18) 0.17977(19) 0.0358(6) Uani 1 1 d . . .
H15A H -0.1965 -0.2082 0.1348 0.043 Uiso 1 1 calc R . .
H15B H -0.1573 -0.1802 0.2382 0.043 Uiso 1 1 calc R . .
C16 C 0.1370(2) 0.12570(16) 0.04086(14) 0.0222(4) Uani 1 1 d . . .
C17 C 0.2074(2) 0.20352(18) 0.06543(14) 0.0235(4) Uani 1 1 d . . .
C18 C 0.2822(2) 0.30418(17) 0.10297(14) 0.0230(4) Uani 1 1 d . . .
C19 C 0.3238(2) 0.33508(18) 0.19301(14) 0.0242(4) Uani 1 1 d . . .
H19A H 0.3084 0.2880 0.2282 0.029 Uiso 1 1 calc R . .
C20 C 0.3870(2) 0.43392(18) 0.23024(14) 0.0240(4) Uani 1 1 d . A .
C21 C 0.4332(2) 0.48399(19) 0.32639(15) 0.0288(5) Uani 1 1 d . . .
C22 C 0.4869(2) 0.5924(2) 0.32247(16) 0.0312(5) Uani 1 1 d . A .
C23 C 0.5482(2) 0.6727(2) 0.39067(17) 0.0372(6) Uani 1 1 d . . .
H23A H 0.5534 0.6656 0.4488 0.045 Uiso 1 1 calc R A .
C24 C 0.6026(2) 0.7643(2) 0.37283(18) 0.0400(7) Uani 1 1 d . A .
C25 C 0.5839(3) 0.7776(2) 0.28867(19) 0.0397(6) Uani 1 1 d . . .
H25A H 0.6156 0.8419 0.2778 0.048 Uiso 1 1 calc R A .
C26 C 0.5193(2) 0.69781(19) 0.22005(17) 0.0325(5) Uani 1 1 d . A .
H26A H 0.5066 0.7074 0.1629 0.039 Uiso 1 1 calc R . .
C27 C 0.4737(2) 0.60390(18) 0.23707(15) 0.0282(5) Uani 1 1 d . . .
C28 C 0.4101(2) 0.50447(17) 0.17947(14) 0.0241(4) Uani 1 1 d . A .
C29 C 0.3723(2) 0.47486(18) 0.09022(15) 0.0275(5) Uani 1 1 d . . .
H29A H 0.3894 0.5221 0.0554 0.033 Uiso 1 1 calc R A .
C30 C 0.3092(2) 0.37567(18) 0.05244(14) 0.0268(5) Uani 1 1 d . A .
H30A H 0.2837 0.3554 -0.0086 0.032 Uiso 1 1 calc R . .
C31 C 0.3158(3) 0.4888(2) 0.38570(16) 0.0382(6) Uani 1 1 d . A .
H31A H 0.2871 0.4163 0.3869 0.046 Uiso 1 1 calc R . .
H31B H 0.3486 0.5282 0.4461 0.046 Uiso 1 1 calc R . .
C32 C 0.1952(3) 0.5395(2) 0.3583(2) 0.0489(7) Uani 1 1 d . . .
H32A H 0.1249 0.5391 0.3991 0.073 Uiso 1 1 calc R A .
H32B H 0.1604 0.5002 0.2991 0.073 Uiso 1 1 calc R . .
H32C H 0.2216 0.6123 0.3588 0.073 Uiso 1 1 calc R . .
C33 C 0.5288(5) 0.4133(4) 0.3672(3) 0.0288(10) Uiso 0.575(7) 1 d P A 1
H33A H 0.5404 0.4428 0.4316 0.035 Uiso 0.575(7) 1 calc PR A 1
H33B H 0.4855 0.3412 0.3551 0.035 Uiso 0.575(7) 1 calc PR A 1
C34 C 0.6658(5) 0.4083(4) 0.3301(3) 0.0369(12) Uiso 0.575(7) 1 d P A 1
H34A H 0.7215 0.3643 0.3568 0.055 Uiso 0.575(7) 1 calc PR A 1
H34B H 0.7097 0.4794 0.3430 0.055 Uiso 0.575(7) 1 calc PR A 1
H34C H 0.6549 0.3778 0.2665 0.055 Uiso 0.575(7) 1 calc PR A 1
C33' C 0.5720(6) 0.4429(4) 0.3479(4) 0.0252(13) Uiso 0.425(7) 1 d P A 2
H33C H 0.6324 0.4441 0.3005 0.030 Uiso 0.425(7) 1 calc PR A 2
H33D H 0.6151 0.4894 0.4032 0.030 Uiso 0.425(7) 1 calc PR A 2
C34' C 0.5524(6) 0.3331(4) 0.3565(4) 0.0288(14) Uiso 0.425(7) 1 d P A 2
H34D H 0.6399 0.3081 0.3698 0.043 Uiso 0.425(7) 1 calc PR A 2
H34E H 0.5106 0.2870 0.3014 0.043 Uiso 0.425(7) 1 calc PR A 2
H34F H 0.4937 0.3322 0.4040 0.043 Uiso 0.425(7) 1 calc PR A 2
C35 C 0.6937(3) 0.9480(2) 0.44728(18) 0.0405(7) Uani 1 1 d . . .
C36 C 0.5879(3) 0.9995(2) 0.4210(2) 0.0479(8) Uani 1 1 d . . .
H36A H 0.5055 0.9609 0.3961 0.057 Uiso 1 1 calc R . .
C37 C 0.6020(3) 1.1082(3) 0.4312(2) 0.0498(8) Uani 1 1 d . . .
H37A H 0.5293 1.1425 0.4123 0.060 Uiso 1 1 calc R . .
C38 C 0.7206(3) 1.1663(3) 0.4684(2) 0.0512(8) Uani 1 1 d . . .
H38A H 0.7289 1.2403 0.4766 0.061 Uiso 1 1 calc R . .
C39 C 0.8272(3) 1.1144(3) 0.49359(19) 0.0480(8) Uani 1 1 d . . .
H39A H 0.9096 1.1532 0.5184 0.058 Uiso 1 1 calc R . .
C40 C 0.8144(3) 1.0073(2) 0.48285(17) 0.0413(7) Uani 1 1 d . . .
H40A H 0.8887 0.9730 0.4998 0.050 Uiso 1 1 calc R . .
C41 C 0.7677(2) 0.7977(2) 0.49819(19) 0.0408(7) Uani 1 1 d . . .
C42 C 0.8437(3) 0.7121(2) 0.4634(2) 0.0448(7) Uani 1 1 d . . .
H42A H 0.8390 0.6814 0.4019 0.054 Uiso 1 1 calc R . .
C43 C 0.9259(3) 0.6723(2) 0.5191(2) 0.0474(7) Uani 1 1 d . . .
H43A H 0.9753 0.6130 0.4954 0.057 Uiso 1 1 calc R . .
C44 C 0.9366(3) 0.7180(2) 0.6083(2) 0.0484(7) Uani 1 1 d . . .
H44A H 0.9945 0.6914 0.6457 0.058 Uiso 1 1 calc R . .
C45 C 0.8620(3) 0.8032(2) 0.6427(2) 0.0445(7) Uani 1 1 d . . .
H45A H 0.8691 0.8355 0.7039 0.053 Uiso 1 1 calc R . .
C46 C 0.7778(3) 0.8408(2) 0.58806(19) 0.0408(7) Uani 1 1 d . . .
H46A H 0.7252 0.8979 0.6125 0.049 Uiso 1 1 calc R . .
Cl1 Cl 0.55921(7) -0.07190(6) 0.08329(5) 0.04384(15) Uani 1 1 d . . .
Cl2 Cl 0.42850(8) 0.06371(7) 0.22608(6) 0.0586(2) Uani 1 1 d . . .
C47 C 0.4109(3) -0.0099(3) 0.1167(2) 0.0568(9) Uani 1 1 d . . .
H47A H 0.3886 0.0369 0.0791 0.068 Uiso 1 1 calc R . .
H47B H 0.3352 -0.0642 0.1088 0.068 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
Pt1 C1 2.029(2) 2 ?
Pt1 C1 2.029(2) . ?
Pt1 C16 2.032(2) . ?
Pt1 C16 2.032(2) 2 ?
N1 C1 1.353(3) . ?
N1 C2 1.386(3) . ?
N1 C10 1.466(3) . ?
N2 C1 1.360(3) . ?
N2 C3 1.382(3) . ?
N2 C4 1.468(3) . ?
N3 C35 1.419(4) . ?
N3 C24 1.424(3) . ?
N3 C41 1.435(4) . ?
C2 C3 1.344(3) . ?
C4 C5 1.526(3) . ?
C4 C9 1.530(3) . ?
C5 C6 1.530(3) . ?
C6 C7 1.537(4) . ?
C7 C8 1.528(4) . ?
C8 C9 1.529(4) . ?
C10 C15 1.517(3) . ?
C10 C11 1.525(3) . ?
C11 C12 1.534(4) . ?
C12 C13 1.510(5) . ?
C13 C14 1.517(5) . ?
C14 C15 1.527(4) . ?
C16 C17 1.175(3) . ?
C17 C18 1.451(3) . ?
C18 C19 1.410(3) . ?
C18 C30 1.414(3) . ?
C19 C20 1.383(3) . ?
C20 C28 1.400(3) . ?
C20 C21 1.528(3) . ?
C21 C22 1.519(4) . ?
C21 C31 1.533(4) . ?
C21 C33' 1.564(6) . ?
C21 C33 1.594(5) . ?
C22 C23 1.386(3) . ?
C22 C27 1.402(4) . ?
C23 C24 1.401(4) . ?
C24 C25 1.395(4) . ?
C25 C26 1.399(3) . ?
C26 C27 1.394(4) . ?
C27 C28 1.475(3) . ?
C28 C29 1.391(3) . ?
C29 C30 1.388(3) . ?
C31 C32 1.504(4) . ?
C33 C34 1.513(7) . ?
C33' C34' 1.494(8) . ?
C35 C36 1.386(5) . ?
C35 C40 1.403(3) . ?
C36 C37 1.400(5) . ?
C37 C38 1.386(4) . ?
C38 C39 1.388(5) . ?
C39 C40 1.377(5) . ?
C41 C46 1.385(4) . ?
C41 C42 1.400(4) . ?
C42 C43 1.392(5) . ?
C43 C44 1.380(5) . ?
C44 C45 1.388(4) . ?
C45 C46 1.374(5) . ?
Cl1 C47 1.765(3) . ?
Cl2 C47 1.746(3) . ?

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
C1 Pt1 C1 180.0 2 . ?
C1 Pt1 C16 90.28(8) 2 . ?
C1 Pt1 C16 89.73(8) . . ?
C1 Pt1 C16 89.72(8) 2 2 ?
C1 Pt1 C16 90.28(8) . 2 ?
C16 Pt1 C16 180.0 . 2 ?
C1 N1 C2 111.13(18) . . ?
C1 N1 C10 123.48(18) . . ?
C2 N1 C10 125.33(18) . . ?
C1 N2 C3 110.63(18) . . ?
C1 N2 C4 124.1(2) . . ?
C3 N2 C4 125.19(19) . . ?
C35 N3 C24 122.9(3) . . ?
C35 N3 C41 119.2(2) . . ?
C24 N3 C41 117.1(2) . . ?
N1 C1 N2 104.55(19) . . ?
N1 C1 Pt1 128.21(15) . . ?
N2 C1 Pt1 127.22(16) . . ?
C3 C2 N1 106.5(2) . . ?
C2 C3 N2 107.2(2) . . ?
N2 C4 C5 110.97(19) . . ?
N2 C4 C9 112.0(2) . . ?
C5 C4 C9 111.37(19) . . ?
C4 C5 C6 110.0(2) . . ?
C5 C6 C7 110.6(2) . . ?
C8 C7 C6 111.3(2) . . ?
C7 C8 C9 111.4(2) . . ?
C8 C9 C4 109.4(2) . . ?
N1 C10 C15 111.07(18) . . ?
N1 C10 C11 111.49(18) . . ?
C15 C10 C11 110.9(2) . . ?
C10 C11 C12 110.3(2) . . ?
C13 C12 C11 111.7(2) . . ?
C12 C13 C14 112.4(2) . . ?
C13 C14 C15 111.7(2) . . ?
C10 C15 C14 109.9(2) . . ?
C17 C16 Pt1 174.49(19) . . ?
C16 C17 C18 173.2(2) . . ?
C19 C18 C30 118.32(19) . . ?
C19 C18 C17 119.9(2) . . ?
C30 C18 C17 121.66(19) . . ?
C20 C19 C18 120.1(2) . . ?
C19 C20 C28 120.71(19) . . ?
C19 C20 C21 128.1(2) . . ?
C28 C20 C21 111.07(19) . . ?
C22 C21 C20 100.87(19) . . ?
C22 C21 C31 112.4(2) . . ?
C20 C21 C31 111.7(2) . . ?
C22 C21 C33' 97.1(3) . . ?
C20 C21 C33' 109.4(3) . . ?
C31 C21 C33' 122.5(3) . . ?
C22 C21 C33 119.4(2) . . ?
C20 C21 C33 113.3(2) . . ?
C31 C21 C33 99.7(2) . . ?
C33' C21 C33 25.6(2) . . ?
C23 C22 C27 120.8(2) . . ?
C23 C22 C21 127.4(2) . . ?
C27 C22 C21 111.70(19) . . ?
C22 C23 C24 119.2(3) . . ?
C25 C24 C23 119.8(2) . . ?
C25 C24 N3 122.3(3) . . ?
C23 C24 N3 117.9(3) . . ?
C24 C25 C26 121.0(3) . . ?
C27 C26 C25 118.8(3) . . ?
C26 C27 C22 120.2(2) . . ?
C26 C27 C28 132.0(2) . . ?
C22 C27 C28 107.8(2) . . ?
C29 C28 C20 120.12(19) . . ?
C29 C28 C27 131.4(2) . . ?
C20 C28 C27 108.51(19) . . ?
C30 C29 C28 119.4(2) . . ?
C29 C30 C18 121.3(2) . . ?
C32 C31 C21 114.6(2) . . ?
C34 C33 C21 111.9(4) . . ?
C34' C33' C21 110.2(4) . . ?
C36 C35 C40 118.3(3) . . ?
C36 C35 N3 121.9(2) . . ?
C40 C35 N3 119.8(3) . . ?
C35 C36 C37 120.2(2) . . ?
C38 C37 C36 120.9(3) . . ?
C37 C38 C39 118.8(3) . . ?
C40 C39 C38 120.5(3) . . ?
C39 C40 C35 121.2(3) . . ?
C46 C41 C42 118.5(3) . . ?
C46 C41 N3 121.3(3) . . ?
C42 C41 N3 120.3(3) . . ?
C43 C42 C41 119.8(3) . . ?
C44 C43 C42 120.7(3) . . ?
C43 C44 C45 119.4(3) . . ?
C46 C45 C44 120.0(3) . . ?
C45 C46 C41 121.6(3) . . ?
Cl2 C47 Cl1 112.00(17) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.151
_refine_diff_density_min         -1.116
_refine_diff_density_rms         0.078
_database_code_depnum_ccdc_archive 'CCDC 1004882'
