# Supplementary Material (ESI) for Journal of Materials Chemistry
# This journal is (C) The Royal Society of Chemistry 2007


data_global

_journal_coden_Cambridge         1145

loop_
_publ_author_name
'Timothy Swager'
'Paul H. J. Kouwer'
'Peter Muller'
'Koushik Venkatesan'
'Shigeyuki Yagi'

_publ_contact_author_name        'Timothy Swager'
_publ_contact_author_address     
;
Department of Chemistry
Massachusetts Institute of Technology
77 Massachusetts Ave, Bldg 18-597
Cambridge
MA
02139
UNITED STATES OF AMERICA
;

_publ_contact_author_email       TSWAGER@MIT.EDU

_publ_requested_journal          'Journal of Materials Chemistry'

_publ_section_title              
;
Columnar Mesophases from Half-Discoid
Platinum Cyclometalated Metallomesogens
;

data_4a
_database_code_depnum_ccdc_archive 'CCDC 661116'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H37 N O10 Pt'
_chemical_formula_weight         826.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   10.484(3)
_cell_length_b                   10.860(3)
_cell_length_c                   14.752(3)
_cell_angle_alpha                93.617(4)
_cell_angle_beta                 104.214(4)
_cell_angle_gamma                98.912(4)
_cell_volume                     1599.5(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9981
_cell_measurement_theta_min      0.00
_cell_measurement_theta_max      0.00

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             824
_exptl_absorpt_coefficient_mu    4.448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4699
_exptl_absorpt_correction_T_max  0.6647
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2005)'

_exptl_special_details           
;
'Siemens three-circle diffractometer, Bruker APEX CCD'
;

_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 Smart APEX CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 8.3
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            35584
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.43
_diffrn_reflns_theta_max         29.57
_reflns_number_total             8951
_reflns_number_gt                8435
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART 5 (Bruker-AXS, 2003)'
_computing_cell_refinement       'SAINT 7 (Bruker-AXS, 2005)'
_computing_data_reduction        'SAINT 7 (Bruker-AXS, 2005)'
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0302P)^2^+0.3865P] where P=(Fo^2^+2Fc^2^)/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         8951
_refine_ls_number_parameters     433
_refine_ls_number_restraints     81
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0203
_refine_ls_wR_factor_ref         0.0516
_refine_ls_wR_factor_gt          0.0505
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.072
_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
Pt1 Pt 0.544560(7) 0.711426(6) 0.560645(5) 0.01317(3) Uani 1 1 d . . .
O1 O 0.47784(15) 0.72078(14) 0.41609(10) 0.0176(3) Uani 1 1 d . . .
O2 O 0.42582(15) 0.82908(14) 0.58671(10) 0.0165(3) Uani 1 1 d . . .
O6 O 0.07178(15) 1.21658(14) 0.50257(11) 0.0202(3) Uani 1 1 d . . .
O7 O 0.12684(15) 1.25292(14) 0.69195(11) 0.0209(3) Uani 1 1 d . . .
O8 O 0.27361(16) 1.11003(15) 0.80098(11) 0.0217(3) Uani 1 1 d . . .
O9 O 0.91104(15) 0.56718(14) 0.82546(10) 0.0185(3) Uani 1 1 d . . .
O10 O 0.83765(16) 0.67096(15) 0.97089(10) 0.0231(3) Uani 1 1 d . . .
N1 N 0.67075(17) 0.59681(16) 0.54789(12) 0.0144(3) Uani 1 1 d . . .
C7 C 0.4091(2) 0.80155(19) 0.37942(14) 0.0157(4) Uani 1 1 d . . .
C6 C 0.3826(2) 0.7996(2) 0.27499(14) 0.0178(4) Uani 1 1 d U . .
C1 C 0.4403(2) 0.7176(2) 0.22769(15) 0.0206(4) Uani 1 1 d U . .
H1 H 0.4945 0.6648 0.2619 0.025 Uiso 1 1 calc R . .
C2 C 0.4190(2) 0.7129(2) 0.13073(15) 0.0239(4) Uani 1 1 d U . .
O3 O 0.47175(19) 0.63513(17) 0.07933(11) 0.0300(4) Uani 1 1 d U . .
C16 C 0.5524(3) 0.5546(2) 0.13079(18) 0.0315(5) Uani 1 1 d U . .
H16A H 0.6322 0.6055 0.1739 0.047 Uiso 1 1 calc R . .
H16B H 0.5794 0.4989 0.0868 0.047 Uiso 1 1 calc R . .
H16C H 0.5008 0.5043 0.1669 0.047 Uiso 1 1 calc R . .
C3 C 0.3386(3) 0.7904(2) 0.07964(15) 0.0264(5) Uani 1 1 d U . .
O4 O 0.3241(2) 0.79033(17) -0.01601(11) 0.0338(4) Uani 1 1 d U . .
C17 C 0.2081(3) 0.7048(3) -0.07090(18) 0.0458(8) Uani 1 1 d U . .
H17A H 0.2172 0.6189 -0.0575 0.069 Uiso 1 1 calc R . .
H17B H 0.1998 0.7119 -0.1379 0.069 Uiso 1 1 calc R . .
H17C H 0.1281 0.7254 -0.0547 0.069 Uiso 1 1 calc R . .
C4 C 0.2781(2) 0.8704(2) 0.12652(16) 0.0252(5) Uani 1 1 d U . .
O5 O 0.1996(2) 0.94220(17) 0.07213(12) 0.0321(4) Uani 1 1 d U . .
C18 C 0.1183(3) 1.0070(2) 0.11685(18) 0.0310(5) Uani 1 1 d U . .
H18A H 0.0561 0.9460 0.1384 0.047 Uiso 1 1 calc R . .
H18B H 0.0677 1.0558 0.0718 0.047 Uiso 1 1 calc R . .
H18C H 0.1756 1.0636 0.1708 0.047 Uiso 1 1 calc R . .
C5 C 0.3006(2) 0.8756(2) 0.22438(15) 0.0217(4) Uani 1 1 d . . .
H5 H 0.2603 0.9308 0.2564 0.026 Uiso 1 1 calc R . .
C8 C 0.3597(2) 0.88811(19) 0.43047(14) 0.0164(4) Uani 1 1 d . . .
H8 H 0.3180 0.9485 0.3959 0.020 Uiso 1 1 calc R . .
C9 C 0.36488(19) 0.89552(18) 0.52619(14) 0.0150(4) Uani 1 1 d . . .
C10 C 0.2972(2) 0.98762(19) 0.56730(14) 0.0153(4) Uani 1 1 d . . .
C11 C 0.2130(2) 1.05694(19) 0.51079(14) 0.0167(4) Uani 1 1 d . . .
H11 H 0.1953 1.0440 0.4443 0.020 Uiso 1 1 calc R . .
C12 C 0.1556(2) 1.14476(18) 0.55248(15) 0.0160(4) Uani 1 1 d . . .
C13 C 0.1809(2) 1.16375(18) 0.65019(15) 0.0164(4) Uani 1 1 d . . .
C14 C 0.2607(2) 1.09038(19) 0.70666(14) 0.0169(4) Uani 1 1 d . . .
C15 C 0.3194(2) 1.00392(19) 0.66500(14) 0.0168(4) Uani 1 1 d . . .
H15 H 0.3750 0.9556 0.7032 0.020 Uiso 1 1 calc R . .
C19 C 0.0270(2) 1.1833(2) 0.40301(16) 0.0220(4) Uani 1 1 d . . .
H19A H 0.1039 1.1948 0.3758 0.033 Uiso 1 1 calc R . .
H19B H -0.0359 1.2370 0.3751 0.033 Uiso 1 1 calc R . .
H19C H -0.0175 1.0954 0.3900 0.033 Uiso 1 1 calc R . .
C20 C -0.0094(2) 1.2072(2) 0.69190(17) 0.0241(4) Uani 1 1 d . . .
H20A H -0.0652 1.1923 0.6270 0.036 Uiso 1 1 calc R . .
H20B H -0.0415 1.2695 0.7276 0.036 Uiso 1 1 calc R . .
H20C H -0.0144 1.1286 0.7211 0.036 Uiso 1 1 calc R . .
C21 C 0.3356(3) 1.0215(2) 0.85757(16) 0.0263(5) Uani 1 1 d . . .
H21A H 0.2865 0.9365 0.8343 0.039 Uiso 1 1 calc R . .
H21B H 0.3342 1.0407 0.9231 0.039 Uiso 1 1 calc R . .
H21C H 0.4283 1.0270 0.8538 0.039 Uiso 1 1 calc R . .
C22 C 0.6791(2) 0.54849(19) 0.46359(14) 0.0162(4) Uani 1 1 d . . .
H22 H 0.6209 0.5690 0.4086 0.019 Uiso 1 1 calc R . .
C23 C 0.7686(2) 0.4702(2) 0.45316(15) 0.0184(4) Uani 1 1 d . . .
C24 C 0.8517(2) 0.4409(2) 0.53518(15) 0.0187(4) Uani 1 1 d . . .
H24 H 0.9144 0.3875 0.5314 0.022 Uiso 1 1 calc R . .
C25 C 0.8430(2) 0.48950(19) 0.62280(15) 0.0179(4) Uani 1 1 d . . .
H25 H 0.8998 0.4690 0.6785 0.021 Uiso 1 1 calc R . .
C26 C 0.7517(2) 0.56803(18) 0.62918(14) 0.0152(4) Uani 1 1 d . . .
C27 C 0.7262(2) 0.62773(18) 0.71422(14) 0.0146(4) Uani 1 1 d . . .
C28 C 0.6202(2) 0.69738(19) 0.69491(14) 0.0149(4) Uani 1 1 d . . .
C29 C 0.5828(2) 0.7507(2) 0.77081(14) 0.0174(4) Uani 1 1 d . . .
H29 H 0.5101 0.7950 0.7592 0.021 Uiso 1 1 calc R . .
C30 C 0.6499(2) 0.7402(2) 0.86337(14) 0.0186(4) Uani 1 1 d . . .
H30 H 0.6211 0.7754 0.9139 0.022 Uiso 1 1 calc R . .
C31 C 0.7587(2) 0.67875(19) 0.88203(14) 0.0174(4) Uani 1 1 d . . .
C32 C 0.7970(2) 0.62082(19) 0.80729(14) 0.0163(4) Uani 1 1 d . . .
C33 C 0.8062(2) 0.7383(2) 1.04683(15) 0.0239(4) Uani 1 1 d . . .
H33A H 0.8199 0.8281 1.0396 0.036 Uiso 1 1 calc R . .
H33B H 0.8644 0.7237 1.1067 0.036 Uiso 1 1 calc R . .
H33C H 0.7126 0.7092 1.0461 0.036 Uiso 1 1 calc R . .
C34 C 0.9007(2) 0.4548(2) 0.87173(16) 0.0226(4) Uani 1 1 d . . .
H34A H 0.8644 0.4690 0.9260 0.034 Uiso 1 1 calc R . .
H34B H 0.9894 0.4324 0.8931 0.034 Uiso 1 1 calc R . .
H34C H 0.8411 0.3864 0.8277 0.034 Uiso 1 1 calc R . .
C35 C 0.7717(2) 0.4208(2) 0.35639(16) 0.0229(4) Uani 1 1 d . . .
H35A H 0.8619 0.4448 0.3483 0.034 Uiso 1 1 calc R . .
H35B H 0.7081 0.4562 0.3093 0.034 Uiso 1 1 calc R . .
H35C H 0.7470 0.3293 0.3485 0.034 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pt1 0.01452(4) 0.01566(4) 0.01042(4) 0.00162(3) 0.00402(3) 0.00460(3)
O1 0.0212(7) 0.0214(7) 0.0115(6) 0.0022(5) 0.0046(6) 0.0072(6)
O2 0.0192(7) 0.0203(7) 0.0118(6) 0.0036(5) 0.0035(5) 0.0087(6)
O6 0.0209(8) 0.0190(7) 0.0208(7) 0.0031(6) 0.0026(6) 0.0079(6)
O7 0.0185(7) 0.0199(7) 0.0252(8) -0.0028(6) 0.0064(6) 0.0065(6)
O8 0.0279(8) 0.0254(8) 0.0146(7) 0.0009(6) 0.0068(6) 0.0116(6)
O9 0.0171(7) 0.0206(7) 0.0190(7) 0.0045(6) 0.0038(6) 0.0070(6)
O10 0.0276(8) 0.0305(8) 0.0114(7) -0.0002(6) 0.0008(6) 0.0137(7)
N1 0.0145(8) 0.0142(8) 0.0150(8) 0.0011(6) 0.0051(6) 0.0025(6)
C7 0.0136(9) 0.0202(9) 0.0120(8) 0.0020(7) 0.0030(7) -0.0012(7)
C6 0.0162(9) 0.0239(10) 0.0114(9) 0.0008(7) 0.0031(7) -0.0007(7)
C1 0.0215(10) 0.0260(11) 0.0132(9) -0.0007(8) 0.0059(8) -0.0005(8)
C2 0.0273(11) 0.0275(11) 0.0145(9) -0.0016(8) 0.0079(8) -0.0050(9)
O3 0.0389(10) 0.0357(9) 0.0153(7) -0.0043(7) 0.0121(7) 0.0011(8)
C16 0.0429(15) 0.0295(12) 0.0243(12) -0.0037(9) 0.0181(11) 0.0008(10)
C3 0.0336(13) 0.0284(12) 0.0122(9) 0.0034(8) 0.0044(9) -0.0073(9)
O4 0.0478(11) 0.0364(10) 0.0118(7) 0.0032(7) 0.0072(7) -0.0085(8)
C17 0.066(2) 0.0422(16) 0.0144(11) 0.0011(10) -0.0006(12) -0.0173(14)
C4 0.0303(12) 0.0258(11) 0.0146(10) 0.0066(8) 0.0009(9) -0.0032(9)
O5 0.0427(11) 0.0326(9) 0.0173(8) 0.0104(7) 0.0005(7) 0.0037(8)
C18 0.0305(13) 0.0340(13) 0.0255(12) 0.0146(10) 0.0004(10) 0.0029(10)
C5 0.0244(11) 0.0242(10) 0.0148(9) 0.0036(8) 0.0043(8) 0.0001(8)
C8 0.0159(9) 0.0208(9) 0.0128(9) 0.0034(7) 0.0026(7) 0.0052(7)
C9 0.0129(9) 0.0163(9) 0.0154(9) 0.0022(7) 0.0035(7) 0.0016(7)
C10 0.0133(9) 0.0179(9) 0.0145(9) 0.0017(7) 0.0035(7) 0.0018(7)
C11 0.0160(9) 0.0181(9) 0.0153(9) 0.0022(7) 0.0027(7) 0.0033(7)
C12 0.0141(9) 0.0142(9) 0.0196(10) 0.0037(7) 0.0036(7) 0.0027(7)
C13 0.0152(9) 0.0149(9) 0.0201(10) -0.0001(7) 0.0064(8) 0.0032(7)
C14 0.0152(9) 0.0198(9) 0.0156(9) 0.0008(7) 0.0043(7) 0.0025(7)
C15 0.0148(9) 0.0199(9) 0.0163(9) 0.0029(7) 0.0041(7) 0.0040(7)
C19 0.0228(11) 0.0225(10) 0.0207(10) 0.0056(8) 0.0021(8) 0.0085(8)
C20 0.0221(11) 0.0282(11) 0.0272(11) 0.0044(9) 0.0119(9) 0.0108(9)
C21 0.0340(13) 0.0331(12) 0.0154(10) 0.0046(9) 0.0069(9) 0.0152(10)
C22 0.0164(9) 0.0180(9) 0.0148(9) 0.0012(7) 0.0053(7) 0.0027(7)
C23 0.0184(10) 0.0197(10) 0.0180(10) -0.0003(7) 0.0080(8) 0.0021(7)
C24 0.0182(10) 0.0213(10) 0.0204(10) 0.0037(8) 0.0088(8) 0.0086(8)
C25 0.0180(10) 0.0201(10) 0.0174(9) 0.0045(7) 0.0062(8) 0.0057(7)
C26 0.0156(9) 0.0163(9) 0.0143(9) 0.0019(7) 0.0055(7) 0.0019(7)
C27 0.0159(9) 0.0146(9) 0.0137(9) 0.0015(7) 0.0054(7) 0.0019(7)
C28 0.0160(9) 0.0146(9) 0.0139(9) 0.0023(7) 0.0038(7) 0.0024(7)
C29 0.0183(10) 0.0198(10) 0.0153(9) 0.0027(7) 0.0044(8) 0.0063(7)
C30 0.0221(10) 0.0223(10) 0.0134(9) 0.0012(7) 0.0059(8) 0.0078(8)
C31 0.0197(10) 0.0190(9) 0.0123(9) 0.0011(7) 0.0015(7) 0.0047(7)
C32 0.0163(9) 0.0167(9) 0.0162(9) 0.0029(7) 0.0033(7) 0.0047(7)
C33 0.0288(12) 0.0306(12) 0.0123(9) -0.0007(8) 0.0040(8) 0.0083(9)
C34 0.0265(11) 0.0206(10) 0.0212(10) 0.0041(8) 0.0032(9) 0.0102(8)
C35 0.0232(11) 0.0282(11) 0.0204(10) -0.0006(8) 0.0091(9) 0.0093(9)

_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 C28 1.970(2) . ?
Pt1 N1 1.9844(17) . ?
Pt1 O2 1.9989(15) . ?
Pt1 O1 2.0890(15) . ?
O1 C7 1.283(2) . ?
O2 C9 1.292(2) . ?
O6 C12 1.374(2) . ?
O6 C19 1.432(3) . ?
O7 C13 1.380(2) . ?
O7 C20 1.438(3) . ?
O8 C14 1.364(2) . ?
O8 C21 1.440(3) . ?
O9 C32 1.385(2) . ?
O9 C34 1.438(3) . ?
O10 C31 1.383(2) . ?
O10 C33 1.433(3) . ?
N1 C22 1.347(3) . ?
N1 C26 1.373(3) . ?
C7 C8 1.404(3) . ?
C7 C6 1.495(3) . ?
C6 C1 1.394(3) . ?
C6 C5 1.400(3) . ?
C1 C2 1.389(3) . ?
C2 O3 1.365(3) . ?
C2 C3 1.406(4) . ?
O3 C16 1.433(3) . ?
C3 O4 1.381(3) . ?
C3 C4 1.395(4) . ?
O4 C17 1.438(3) . ?
C4 O5 1.372(3) . ?
C4 C5 1.401(3) . ?
O5 C18 1.436(3) . ?
C8 C9 1.396(3) . ?
C9 C10 1.492(3) . ?
C10 C15 1.397(3) . ?
C10 C11 1.402(3) . ?
C11 C12 1.392(3) . ?
C12 C13 1.396(3) . ?
C13 C14 1.406(3) . ?
C14 C15 1.389(3) . ?
C22 C23 1.390(3) . ?
C23 C24 1.393(3) . ?
C23 C35 1.502(3) . ?
C24 C25 1.394(3) . ?
C25 C26 1.393(3) . ?
C26 C27 1.477(3) . ?
C27 C32 1.404(3) . ?
C27 C28 1.421(3) . ?
C28 C29 1.395(3) . ?
C29 C30 1.394(3) . ?
C30 C31 1.388(3) . ?
C31 C32 1.408(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
C28 Pt1 N1 81.22(8) . . ?
C28 Pt1 O2 93.38(7) . . ?
N1 Pt1 O2 174.51(6) . . ?
C28 Pt1 O1 175.31(7) . . ?
N1 Pt1 O1 94.32(6) . . ?
O2 Pt1 O1 91.06(6) . . ?
C7 O1 Pt1 124.14(13) . . ?
C9 O2 Pt1 125.00(13) . . ?
C12 O6 C19 116.34(16) . . ?
C13 O7 C20 111.72(16) . . ?
C14 O8 C21 116.18(17) . . ?
C32 O9 C34 114.71(16) . . ?
C31 O10 C33 115.69(17) . . ?
C22 N1 C26 120.22(18) . . ?
C22 N1 Pt1 122.37(14) . . ?
C26 N1 Pt1 117.41(13) . . ?
O1 C7 C8 124.52(18) . . ?
O1 C7 C6 115.46(18) . . ?
C8 C7 C6 120.02(18) . . ?
C1 C6 C5 119.89(19) . . ?
C1 C6 C7 118.18(19) . . ?
C5 C6 C7 121.9(2) . . ?
C2 C1 C6 120.2(2) . . ?
O3 C2 C1 123.8(2) . . ?
O3 C2 C3 116.0(2) . . ?
C1 C2 C3 120.2(2) . . ?
C2 O3 C16 116.37(18) . . ?
O4 C3 C4 120.4(2) . . ?
O4 C3 C2 119.8(2) . . ?
C4 C3 C2 119.7(2) . . ?
C3 O4 C17 112.88(19) . . ?
O5 C4 C3 116.6(2) . . ?
O5 C4 C5 123.5(2) . . ?
C3 C4 C5 119.9(2) . . ?
C4 O5 C18 116.63(18) . . ?
C6 C5 C4 120.0(2) . . ?
C9 C8 C7 127.41(19) . . ?
O2 C9 C8 126.04(19) . . ?
O2 C9 C10 113.86(17) . . ?
C8 C9 C10 120.09(18) . . ?
C15 C10 C11 119.87(19) . . ?
C15 C10 C9 118.30(18) . . ?
C11 C10 C9 121.83(18) . . ?
C12 C11 C10 119.78(19) . . ?
O6 C12 C11 123.68(19) . . ?
O6 C12 C13 115.97(18) . . ?
C11 C12 C13 120.35(19) . . ?
O7 C13 C12 120.57(18) . . ?
O7 C13 C14 119.60(18) . . ?
C12 C13 C14 119.82(18) . . ?
O8 C14 C15 124.45(19) . . ?
O8 C14 C13 115.86(18) . . ?
C15 C14 C13 119.69(19) . . ?
C14 C15 C10 120.40(19) . . ?
N1 C22 C23 123.23(19) . . ?
C22 C23 C24 116.99(19) . . ?
C22 C23 C35 119.75(19) . . ?
C24 C23 C35 123.25(19) . . ?
C23 C24 C25 120.23(19) . . ?
C26 C25 C24 120.39(19) . . ?
N1 C26 C25 118.93(18) . . ?
N1 C26 C27 112.28(17) . . ?
C25 C26 C27 128.79(19) . . ?
C32 C27 C28 120.51(18) . . ?
C32 C27 C26 125.62(18) . . ?
C28 C27 C26 113.86(17) . . ?
C29 C28 C27 118.12(18) . . ?
C29 C28 Pt1 126.91(16) . . ?
C27 C28 Pt1 114.95(14) . . ?
C30 C29 C28 121.42(19) . . ?
C31 C30 C29 120.29(19) . . ?
O10 C31 C30 124.80(19) . . ?
O10 C31 C32 115.32(18) . . ?
C30 C31 C32 119.87(19) . . ?
O9 C32 C27 120.27(18) . . ?
O9 C32 C31 119.88(18) . . ?
C27 C32 C31 119.60(18) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        29.57
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.905
_refine_diff_density_min         -1.205
_refine_diff_density_rms         0.104

# Attachment 'crystal_structure_7a_.cif'

data_7a
_database_code_depnum_ccdc_archive 'CCDC 661117'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H31 Cl2 N O8 Pt S'
_chemical_formula_weight         843.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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   Cc

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

_cell_length_a                   20.9960(19)
_cell_length_b                   10.4617(10)
_cell_length_c                   15.1265(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.4730(10)
_cell_angle_gamma                90.00
_cell_volume                     3070.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9873
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      30.95

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1664
_exptl_absorpt_coefficient_mu    4.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3759
_exptl_absorpt_correction_T_max  0.7930
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2005)'

_exptl_special_details           
;
'Siemens three-circle diffractometer, Bruker APEX CCD'
;

_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 Smart APEX CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 8.3
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            35378
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         26.02
_reflns_number_total             6033
_reflns_number_gt                5842
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART 5 (Bruker-AXS, 2003)'
_computing_cell_refinement       'SAINT 7 (Bruker-AXS, 2005)'
_computing_data_reduction        'SAINT 7 (Bruker-AXS, 2005)'
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0025P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.004(3)
_refine_ls_number_reflns         6033
_refine_ls_number_parameters     489
_refine_ls_number_restraints     429
_refine_ls_R_factor_all          0.0150
_refine_ls_R_factor_gt           0.0142
_refine_ls_wR_factor_ref         0.0250
_refine_ls_wR_factor_gt          0.0248
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_restrained_S_all      0.972
_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 0.950112(9) 0.177059(9) 0.565043(10) 0.01352(3) Uani 1 1 d DU . .
S1 S 0.85635(7) 0.25484(17) 0.25352(10) 0.0211(4) Uani 0.757(3) 1 d PDU A 1
C1 C 0.7885(2) 0.2326(3) 0.2889(3) 0.0205(10) Uani 0.757(3) 1 d PDU A 1
H1 H 0.7416 0.2343 0.2460 0.025 Uiso 0.757(3) 1 calc PR A 1
C2 C 0.8093(3) 0.2121(5) 0.3860(4) 0.0174(12) Uani 0.757(3) 1 d PDU A 1
H2 H 0.7784 0.2035 0.4180 0.021 Uiso 0.757(3) 1 calc PR A 1
C3 C 0.8827(5) 0.2053(6) 0.4331(7) 0.0138(8) Uani 0.757(3) 1 d PDU A 1
C4 C 0.9141(4) 0.2266(5) 0.3688(5) 0.0141(12) Uani 0.757(3) 1 d PDU A 1
C5 C 0.9876(4) 0.2305(6) 0.4046(6) 0.0146(11) Uani 0.757(3) 1 d PDU A 1
C6 C 1.0305(4) 0.2546(9) 0.3569(7) 0.0181(16) Uani 0.757(3) 1 d PDU A 1
H6 H 1.0113 0.2675 0.2896 0.022 Uiso 0.757(3) 1 calc PR A 1
C7 C 1.1021(2) 0.2602(4) 0.4063(3) 0.0192(10) Uani 0.757(3) 1 d PDU A 1
H7 H 1.1315 0.2799 0.3736 0.023 Uiso 0.757(3) 1 calc PR A 1
C8 C 1.1292(2) 0.2366(5) 0.5040(3) 0.0178(10) Uani 0.757(3) 1 d PDU A 1
H8 H 1.1776 0.2388 0.5394 0.021 Uiso 0.757(3) 1 calc PR A 1
C9 C 1.0843(3) 0.2098(6) 0.5486(4) 0.0172(11) Uani 0.757(3) 1 d PDU A 1
H9 H 1.1028 0.1921 0.6152 0.021 Uiso 0.757(3) 1 calc PR A 1
N1 N 1.0163(3) 0.2077(5) 0.5022(5) 0.0135(7) Uani 0.757(3) 1 d PDU A 1
S1A S 1.0447(4) 0.2712(9) 0.3540(6) 0.0198(14) Uani 0.243(3) 1 d PDU A 2
C1A C 1.1131(7) 0.2483(10) 0.4602(9) 0.016(3) Uani 0.243(3) 1 d PDU A 2
H1A H 1.1599 0.2541 0.4667 0.019 Uiso 0.243(3) 1 calc PR A 2
C2A C 1.0934(9) 0.2205(14) 0.5349(13) 0.014(3) Uani 0.243(3) 1 d PDU A 2
H2A H 1.1254 0.2080 0.5986 0.017 Uiso 0.243(3) 1 calc PR A 2
C3A C 1.0198(11) 0.2121(14) 0.5079(17) 0.0135(7) Uani 0.243(3) 1 d PDU A 2
C4A C 0.9894(12) 0.2391(14) 0.4112(16) 0.012(3) Uani 0.243(3) 1 d PDU A 2
C5A C 0.9160(12) 0.2384(14) 0.3672(15) 0.014(3) Uani 0.243(3) 1 d PDU A 2
C6A C 0.8729(9) 0.2582(15) 0.2740(12) 0.018(3) Uani 0.243(3) 1 d PDU A 2
H6A H 0.8921 0.2736 0.2274 0.022 Uiso 0.243(3) 1 calc PR A 2
C7A C 0.8016(6) 0.2564(10) 0.2460(9) 0.0172(11) Uani 0.243(3) 1 d PDU A 2
H7A H 0.7721 0.2693 0.1810 0.021 Uiso 0.243(3) 1 calc PR A 2
C8A C 0.7747(8) 0.2354(12) 0.3144(10) 0.0178(10) Uani 0.243(3) 1 d PDU A 2
H8A H 0.7264 0.2401 0.2988 0.021 Uiso 0.243(3) 1 calc PR A 2
C9A C 0.8194(10) 0.2073(15) 0.4060(12) 0.018(3) Uani 0.243(3) 1 d PDU A 2
H9A H 0.8008 0.1849 0.4521 0.022 Uiso 0.243(3) 1 calc PR A 2
N1A N 0.8865(11) 0.2102(14) 0.4322(14) 0.0138(8) Uani 0.243(3) 1 d PDU A 2
O1 O 1.02579(12) 0.1500(2) 0.69760(17) 0.0142(5) Uani 1 1 d . A .
C10 C 0.94884(14) 0.0948(3) 0.77388(19) 0.0158(6) Uani 1 1 d . A .
H10 H 0.9482 0.0640 0.8326 0.019 Uiso 1 1 calc R . .
O2 O 0.87504(12) 0.1475(2) 0.61425(16) 0.0157(5) Uani 1 1 d . A .
C11 C 1.01363(14) 0.1156(3) 0.7707(2) 0.0145(6) Uani 1 1 d . . .
C12 C 1.07643(14) 0.0926(3) 0.86020(19) 0.0139(6) Uani 1 1 d . A .
C13 C 1.13731(14) 0.0545(3) 0.8506(2) 0.0150(6) Uani 1 1 d . . .
H13 H 1.1398 0.0504 0.7893 0.018 Uiso 1 1 calc R A .
C14 C 1.19439(14) 0.0224(3) 0.9326(2) 0.0159(6) Uani 1 1 d . A .
C15 C 1.19176(14) 0.0342(3) 1.02271(19) 0.0153(6) Uani 1 1 d . . .
C16 C 1.13190(14) 0.0787(3) 1.03171(19) 0.0152(6) Uani 1 1 d . A .
C17 C 1.07369(14) 0.1051(3) 0.94994(19) 0.0159(6) Uani 1 1 d . . .
H17 H 1.0322 0.1318 0.9557 0.019 Uiso 1 1 calc R A .
O3 O 1.25450(10) -0.0261(2) 0.93108(14) 0.0208(5) Uani 1 1 d . . .
C18 C 1.25422(18) -0.0624(4) 0.8403(2) 0.0217(9) Uani 1 1 d . A .
H18A H 1.2183 -0.1265 0.8113 0.033 Uiso 1 1 calc R . .
H18B H 1.2992 -0.0984 0.8485 0.033 Uiso 1 1 calc R . .
H18C H 1.2450 0.0129 0.7987 0.033 Uiso 1 1 calc R . .
O4 O 1.24540(10) -0.00931(19) 1.10287(14) 0.0192(5) Uani 1 1 d . A .
C19 C 1.30193(15) 0.0775(3) 1.1384(2) 0.0249(8) Uani 1 1 d . . .
H19A H 1.3185 0.0973 1.0876 0.037 Uiso 1 1 calc R A .
H19B H 1.3392 0.0385 1.1925 0.037 Uiso 1 1 calc R . .
H19C H 1.2869 0.1565 1.1594 0.037 Uiso 1 1 calc R . .
O5 O 1.13361(10) 0.08821(19) 1.12257(13) 0.0203(5) Uani 1 1 d . . .
C20 C 1.0747(2) 0.1436(4) 1.1336(3) 0.0211(10) Uani 1 1 d . A .
H20A H 1.0664 0.2291 1.1050 0.032 Uiso 1 1 calc R . .
H20B H 1.0831 0.1499 1.2018 0.032 Uiso 1 1 calc R . .
H20C H 1.0342 0.0896 1.1016 0.032 Uiso 1 1 calc R . .
C21 C 0.88478(14) 0.1147(3) 0.6996(2) 0.0136(6) Uani 1 1 d . . .
C22 C 0.81944(14) 0.0970(3) 0.7161(2) 0.0135(6) Uani 1 1 d . A .
C23 C 0.75794(14) 0.0837(3) 0.6358(2) 0.0152(7) Uani 1 1 d . . .
H23 H 0.7588 0.0822 0.5734 0.018 Uiso 1 1 calc R A .
C24 C 0.69608(14) 0.0728(3) 0.6477(2) 0.0169(7) Uani 1 1 d . A .
C25 C 0.69394(15) 0.0741(3) 0.7383(2) 0.0166(6) Uani 1 1 d . . .
C26 C 0.75555(14) 0.0907(3) 0.8188(2) 0.0148(6) Uani 1 1 d . A .
C27 C 0.81793(14) 0.1016(2) 0.8072(2) 0.0149(6) Uani 1 1 d . . .
H27 H 0.8596 0.1121 0.8615 0.018 Uiso 1 1 calc R A .
O6 O 0.63328(9) 0.06208(19) 0.57275(13) 0.0190(5) Uani 1 1 d . . .
C28 C 0.63362(15) 0.0759(3) 0.4791(2) 0.0206(7) Uani 1 1 d . A .
H28A H 0.6516 0.1605 0.4730 0.031 Uiso 1 1 calc R . .
H28B H 0.5865 0.0669 0.4315 0.031 Uiso 1 1 calc R . .
H28C H 0.6630 0.0097 0.4685 0.031 Uiso 1 1 calc R . .
O7 O 0.63232(12) 0.0687(2) 0.75084(17) 0.0212(6) Uani 1 1 d . A .
C29 C 0.60395(15) -0.0581(3) 0.7414(2) 0.0230(7) Uani 1 1 d . . .
H29A H 0.5990 -0.0937 0.6792 0.034 Uiso 1 1 calc R A .
H29B H 0.5587 -0.0545 0.7461 0.034 Uiso 1 1 calc R . .
H29C H 0.6349 -0.1125 0.7926 0.034 Uiso 1 1 calc R . .
O8 O 0.74868(10) 0.09578(19) 0.90492(13) 0.0201(5) Uani 1 1 d . . .
C30 C 0.8084(2) 0.1328(4) 0.9863(3) 0.0232(10) Uani 1 1 d . A .
H30A H 0.8445 0.0682 0.9982 0.035 Uiso 1 1 calc R . .
H30B H 0.7962 0.1398 1.0426 0.035 Uiso 1 1 calc R . .
H30C H 0.8251 0.2155 0.9738 0.035 Uiso 1 1 calc R . .
C1S C 0.9629(8) 0.4683(9) 0.0113(6) 0.030(2) Uani 0.72(4) 1 d PDU B 1
H1S1 H 1.0130 0.4862 0.0403 0.036 Uiso 0.72(4) 1 calc PR B 1
H1S2 H 0.9384 0.5512 -0.0054 0.036 Uiso 0.72(4) 1 calc PR B 1
C1T C 0.939(2) 0.4762(17) -0.0028(15) 0.037(6) Uani 0.28(4) 1 d PDU B 2
H1T1 H 0.9786 0.5356 0.0189 0.045 Uiso 0.28(4) 1 calc PR B 2
H1T2 H 0.8963 0.5281 -0.0292 0.045 Uiso 0.28(4) 1 calc PR B 2
Cl1S Cl 0.93793(5) 0.38921(9) 0.09529(6) 0.0381(2) Uani 1 1 d D . .
Cl2S Cl 0.94451(4) 0.37697(8) -0.09383(6) 0.0323(2) Uani 1 1 d DU . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pt1 0.01376(4) 0.01489(5) 0.01233(4) 0.00139(9) 0.00546(3) 0.00111(9)
S1 0.0246(9) 0.0233(8) 0.0122(7) 0.0014(5) 0.0034(6) 0.0004(6)
C1 0.018(2) 0.019(2) 0.021(2) -0.0003(19) 0.0028(17) 0.0004(18)
C2 0.014(2) 0.015(3) 0.021(3) 0.001(2) 0.004(2) 0.003(2)
C3 0.0155(15) 0.0117(17) 0.0145(14) -0.0010(14) 0.0062(12) -0.0011(15)
C4 0.0188(18) 0.011(3) 0.012(2) -0.001(2) 0.0045(16) -0.002(2)
C5 0.0219(19) 0.011(3) 0.013(2) -0.001(2) 0.0098(16) 0.002(3)
C6 0.025(3) 0.012(3) 0.017(3) -0.001(2) 0.007(2) -0.007(3)
C7 0.024(2) 0.016(2) 0.025(2) 0.001(2) 0.018(2) -0.0006(19)
C8 0.017(2) 0.019(2) 0.019(2) -0.004(2) 0.0084(16) -0.0005(18)
C9 0.020(2) 0.015(3) 0.018(2) 0.0023(19) 0.0081(15) 0.0007(19)
N1 0.0151(14) 0.0125(15) 0.0147(15) -0.0022(13) 0.0076(12) 0.0004(13)
S1A 0.026(3) 0.018(3) 0.025(2) 0.001(2) 0.021(2) -0.006(2)
C1A 0.016(4) 0.016(7) 0.020(6) -0.014(8) 0.013(4) -0.006(5)
C2A 0.012(3) 0.011(7) 0.019(4) -0.005(5) 0.007(4) 0.002(5)
C3A 0.0151(14) 0.0125(15) 0.0147(15) -0.0022(13) 0.0076(12) 0.0004(13)
C4A 0.017(3) 0.009(7) 0.013(4) -0.006(6) 0.010(3) -0.006(6)
C5A 0.018(3) 0.012(7) 0.013(4) 0.000(6) 0.009(3) 0.002(7)
C6A 0.018(4) 0.020(8) 0.019(4) 0.007(6) 0.010(4) 0.006(6)
C7A 0.020(2) 0.015(3) 0.018(2) 0.0023(19) 0.0081(15) 0.0007(19)
C8A 0.017(2) 0.019(2) 0.019(2) -0.004(2) 0.0084(16) -0.0005(18)
C9A 0.021(4) 0.017(7) 0.017(4) 0.005(5) 0.007(3) -0.006(6)
N1A 0.0155(15) 0.0117(17) 0.0145(14) -0.0010(14) 0.0062(12) -0.0011(15)
O1 0.0146(12) 0.0181(13) 0.0117(12) 0.0020(11) 0.0070(9) 0.0009(10)
C10 0.0151(15) 0.0202(18) 0.0122(15) 0.0012(13) 0.0052(12) 0.0010(13)
O2 0.0131(12) 0.0229(13) 0.0121(12) 0.0036(11) 0.0060(10) 0.0005(11)
C11 0.0137(15) 0.0117(16) 0.0177(16) -0.0034(13) 0.0054(13) 0.0016(12)
C12 0.0140(15) 0.0106(16) 0.0154(16) 0.0043(12) 0.0037(13) -0.0018(12)
C13 0.0147(15) 0.0143(17) 0.0158(15) 0.0001(13) 0.0055(12) -0.0044(12)
C14 0.0122(15) 0.0132(16) 0.0214(16) 0.0002(13) 0.0055(13) -0.0020(12)
C15 0.0146(15) 0.0107(16) 0.0165(15) 0.0035(12) 0.0013(13) -0.0020(12)
C16 0.0204(16) 0.0098(16) 0.0154(16) -0.0001(12) 0.0070(13) -0.0019(13)
C17 0.0147(15) 0.0142(17) 0.0192(16) -0.0004(13) 0.0072(13) 0.0010(12)
O3 0.0124(11) 0.0267(13) 0.0208(12) 0.0002(10) 0.0036(10) 0.0031(10)
C18 0.0145(18) 0.027(2) 0.027(2) 0.0007(17) 0.0114(17) 0.0048(15)
O4 0.0148(11) 0.0171(12) 0.0204(12) 0.0035(10) 0.0007(10) -0.0017(9)
C19 0.0171(17) 0.0208(19) 0.0296(19) -0.0010(15) 0.0009(14) -0.0038(14)
O5 0.0209(12) 0.0253(13) 0.0139(11) 0.0016(9) 0.0058(9) 0.0050(10)
C20 0.029(2) 0.025(2) 0.0133(19) -0.0001(16) 0.0120(17) 0.0050(17)
C21 0.0126(15) 0.0114(16) 0.0181(16) -0.0022(13) 0.0072(13) 0.0005(12)
C22 0.0130(15) 0.0101(16) 0.0191(16) 0.0009(12) 0.0079(13) 0.0006(12)
C23 0.0163(16) 0.0140(17) 0.0161(16) -0.0016(13) 0.0072(13) 0.0003(13)
C24 0.0132(15) 0.0137(17) 0.0222(17) -0.0031(13) 0.0049(13) 0.0004(12)
C25 0.0138(15) 0.0148(17) 0.0248(17) -0.0002(14) 0.0113(14) 0.0010(13)
C26 0.0186(16) 0.0102(16) 0.0184(16) -0.0005(12) 0.0104(13) -0.0022(12)
C27 0.0138(15) 0.0104(16) 0.0194(16) 0.0008(12) 0.0050(13) -0.0010(12)
O6 0.0097(10) 0.0282(13) 0.0175(11) -0.0040(10) 0.0033(9) 0.0000(9)
C28 0.0173(17) 0.0221(19) 0.0206(17) -0.0038(14) 0.0054(14) 0.0021(14)
O7 0.0154(13) 0.0202(14) 0.0317(16) -0.0023(12) 0.0131(12) -0.0039(10)
C29 0.0242(17) 0.023(2) 0.0235(17) -0.0017(14) 0.0109(14) -0.0076(14)
O8 0.0186(11) 0.0277(13) 0.0172(11) -0.0029(9) 0.0104(9) -0.0042(9)
C30 0.024(2) 0.025(2) 0.021(2) -0.0007(18) 0.0099(17) -0.0002(17)
C1S 0.034(5) 0.022(4) 0.044(4) -0.006(3) 0.025(4) -0.006(3)
C1T 0.053(16) 0.028(9) 0.028(8) -0.008(7) 0.011(9) 0.006(9)
Cl1S 0.0380(6) 0.0418(6) 0.0341(6) 0.0029(4) 0.0135(4) -0.0050(5)
Cl2S 0.0200(4) 0.0412(5) 0.0337(5) -0.0059(4) 0.0080(4) -0.0005(4)

_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 N1A 1.972(19) . ?
Pt1 C3 1.978(9) . ?
Pt1 N1 1.986(6) . ?
Pt1 C3A 1.997(19) . ?
Pt1 O2 2.008(2) . ?
Pt1 O1 2.047(2) . ?
S1 C1 1.718(5) . ?
S1 C4 1.727(8) . ?
C1 C2 1.381(7) . ?
C2 C3 1.432(9) . ?
C3 C4 1.385(10) . ?
C4 C5 1.428(6) . ?
C5 C6 1.376(10) . ?
C5 N1 1.385(8) . ?
C6 C7 1.401(9) . ?
C7 C8 1.388(6) . ?
C8 C9 1.382(6) . ?
C9 N1 1.329(8) . ?
S1A C1A 1.714(14) . ?
S1A C4A 1.726(19) . ?
C1A C2A 1.376(15) . ?
C2A C3A 1.442(19) . ?
C3A C4A 1.38(2) . ?
C4A C5A 1.425(13) . ?
C5A C6A 1.370(19) . ?
C5A N1A 1.38(2) . ?
C6A C7A 1.392(16) . ?
C7A C8A 1.372(13) . ?
C8A C9A 1.376(15) . ?
C9A N1A 1.310(19) . ?
O1 C11 1.278(3) . ?
C10 C11 1.396(4) . ?
C10 C21 1.400(4) . ?
O2 C21 1.274(3) . ?
C11 C12 1.505(4) . ?
C12 C17 1.387(4) . ?
C12 C13 1.398(4) . ?
C13 C14 1.396(4) . ?
C14 O3 1.368(3) . ?
C14 C15 1.391(4) . ?
C15 O4 1.379(3) . ?
C15 C16 1.395(4) . ?
C16 O5 1.365(3) . ?
C16 C17 1.395(4) . ?
O3 C18 1.422(4) . ?
O4 C19 1.427(3) . ?
O5 C20 1.432(4) . ?
C21 C22 1.497(4) . ?
C22 C27 1.391(4) . ?
C22 C23 1.401(4) . ?
C23 C24 1.383(4) . ?
C24 O6 1.376(3) . ?
C24 C25 1.388(4) . ?
C25 O7 1.379(4) . ?
C25 C26 1.408(4) . ?
C26 O8 1.365(3) . ?
C26 C27 1.391(4) . ?
O6 C28 1.427(3) . ?
O7 C29 1.439(4) . ?
O8 C30 1.434(4) . ?
C1S Cl1S 1.755(6) . ?
C1S Cl2S 1.768(7) . ?
C1T Cl1S 1.747(14) . ?
C1T Cl2S 1.765(14) . ?

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
N1A Pt1 C3 2.9(9) . . ?
N1A Pt1 N1 79.0(8) . . ?
C3 Pt1 N1 81.6(3) . . ?
N1A Pt1 C3A 81.3(7) . . ?
C3 Pt1 C3A 84.0(9) . . ?
N1 Pt1 C3A 2.9(8) . . ?
N1A Pt1 O2 94.8(7) . . ?
C3 Pt1 O2 92.1(3) . . ?
N1 Pt1 O2 173.7(2) . . ?
C3A Pt1 O2 175.9(7) . . ?
N1A Pt1 O1 172.8(7) . . ?
C3 Pt1 O1 175.5(3) . . ?
N1 Pt1 O1 93.9(2) . . ?
C3A Pt1 O1 91.5(7) . . ?
O2 Pt1 O1 92.35(9) . . ?
C1 S1 C4 90.4(3) . . ?
C2 C1 S1 112.9(4) . . ?
C1 C2 C3 112.4(6) . . ?
C4 C3 C2 110.7(7) . . ?
C4 C3 Pt1 112.6(6) . . ?
C2 C3 Pt1 136.8(7) . . ?
C3 C4 C5 118.3(8) . . ?
C3 C4 S1 113.5(6) . . ?
C5 C4 S1 128.1(8) . . ?
C6 C5 N1 119.1(8) . . ?
C6 C5 C4 129.5(9) . . ?
N1 C5 C4 111.4(7) . . ?
C5 C6 C7 120.8(8) . . ?
C8 C7 C6 118.7(5) . . ?
C9 C8 C7 118.4(5) . . ?
N1 C9 C8 122.8(6) . . ?
C9 N1 C5 120.1(6) . . ?
C9 N1 Pt1 123.8(5) . . ?
C5 N1 Pt1 116.1(5) . . ?
C1A S1A C4A 89.3(10) . . ?
C2A C1A S1A 113.0(12) . . ?
C1A C2A C3A 114.0(15) . . ?
C4A C3A C2A 107.4(17) . . ?
C4A C3A Pt1 112.1(14) . . ?
C2A C3A Pt1 140.5(16) . . ?
C3A C4A C5A 118(2) . . ?
C3A C4A S1A 116.2(15) . . ?
C5A C4A S1A 126(2) . . ?
C6A C5A N1A 117.8(19) . . ?
C6A C5A C4A 131(2) . . ?
N1A C5A C4A 112(2) . . ?
C5A C6A C7A 121.5(18) . . ?
C8A C7A C6A 118.5(13) . . ?
C7A C8A C9A 118.3(15) . . ?
N1A C9A C8A 122.8(18) . . ?
C9A N1A C5A 120.9(18) . . ?
C9A N1A Pt1 122.4(15) . . ?
C5A N1A Pt1 116.7(14) . . ?
C11 O1 Pt1 123.33(19) . . ?
C11 C10 C21 126.8(3) . . ?
C21 O2 Pt1 124.90(19) . . ?
O1 C11 C10 126.4(3) . . ?
O1 C11 C12 115.3(2) . . ?
C10 C11 C12 118.3(3) . . ?
C17 C12 C13 120.7(3) . . ?
C17 C12 C11 121.0(3) . . ?
C13 C12 C11 118.3(2) . . ?
C14 C13 C12 119.0(3) . . ?
O3 C14 C15 115.5(2) . . ?
O3 C14 C13 124.0(3) . . ?
C15 C14 C13 120.4(3) . . ?
O4 C15 C14 120.5(2) . . ?
O4 C15 C16 119.2(2) . . ?
C14 C15 C16 120.0(3) . . ?
O5 C16 C17 123.7(3) . . ?
O5 C16 C15 116.4(2) . . ?
C17 C16 C15 119.8(3) . . ?
C12 C17 C16 119.9(3) . . ?
C14 O3 C18 116.8(2) . . ?
C15 O4 C19 113.8(2) . . ?
C16 O5 C20 117.1(2) . . ?
O2 C21 C10 125.9(3) . . ?
O2 C21 C22 113.6(2) . . ?
C10 C21 C22 120.5(3) . . ?
C27 C22 C23 120.0(3) . . ?
C27 C22 C21 122.0(2) . . ?
C23 C22 C21 117.8(2) . . ?
C24 C23 C22 119.7(3) . . ?
O6 C24 C23 123.4(3) . . ?
O6 C24 C25 115.6(2) . . ?
C23 C24 C25 121.0(3) . . ?
O7 C25 C24 121.5(3) . . ?
O7 C25 C26 119.1(3) . . ?
C24 C25 C26 119.3(3) . . ?
O8 C26 C27 124.4(3) . . ?
O8 C26 C25 115.7(2) . . ?
C27 C26 C25 119.9(3) . . ?
C22 C27 C26 120.1(3) . . ?
C24 O6 C28 116.3(2) . . ?
C25 O7 C29 113.5(2) . . ?
C26 O8 C30 117.0(2) . . ?
Cl1S C1S Cl2S 111.9(4) . . ?
Cl1S C1T Cl2S 112.4(10) . . ?
C1T Cl1S C1S 15.6(13) . . ?
C1T Cl2S C1S 15.4(12) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.02
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.059