data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Dr Chris Adams'
_publ_contact_author_address     
;
School of chemistry
University of Bristol
Bristol
BS8 1TS
UNITED KINGDOM
;

_publ_contact_author_email       CHCJA@BRIS.AC.UK

_publ_section_title              
;
I...pi interactions in the structures of
platinum-alkynyl compounds - an overlooked supramolecular synthon.
;
loop_
_publ_author_name
'Chris Adams'
'Lucy E. Bowen'

data_2
_database_code_depnum_ccdc_archive 'CCDC 262633'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H34 I N P2 Pt'
_chemical_formula_weight         684.42

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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                   8.609(2)
_cell_length_b                   14.534(6)
_cell_length_c                   19.817(9)
_cell_angle_alpha                95.63(3)
_cell_angle_beta                 90.51(3)
_cell_angle_gamma                90.93(4)
_cell_volume                     2467.1(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ****
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      27.48

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1312
_exptl_absorpt_coefficient_mu    7.074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.502
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   SADABS

_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  'CCD area detector'
_diffrn_measurement_method       'omega scans with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            27899
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.03
_diffrn_reflns_theta_max         27.48
_reflns_number_total             11193
_reflns_number_gt                10599
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of 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^)+(0.0000P)^2^+27.6121P] 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         11193
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.0972
_refine_ls_wR_factor_gt          0.0945
_refine_ls_goodness_of_fit_ref   1.238
_refine_ls_restrained_S_all      1.238
_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 0.87889(3) 0.166390(16) 0.275301(12) 0.01224(6) Uani 1 1 d . . .
I1 I 0.70000(5) 0.29912(3) 0.33131(2) 0.02401(11) Uani 1 1 d . . .
C1 C 1.0060(7) 0.0669(4) 0.2324(3) 0.0163(13) Uani 1 1 d . . .
C2 C 1.0768(7) 0.0042(4) 0.2050(3) 0.0140(12) Uani 1 1 d . . .
C3 C 1.1491(7) -0.0750(4) 0.1689(3) 0.0144(12) Uani 1 1 d . . .
C4 C 1.1449(8) -0.0859(4) 0.0983(3) 0.0165(13) Uani 1 1 d . . .
H4A H 1.0978 -0.0404 0.0739 0.020 Uiso 1 1 calc R . .
C5 C 1.2095(8) -0.1634(5) 0.0636(3) 0.0170(13) Uani 1 1 d . . .
H5A H 1.2069 -0.1708 0.0155 0.020 Uiso 1 1 calc R . .
C6 C 1.2787(7) -0.2308(4) 0.0994(3) 0.0147(12) Uani 1 1 d . . .
C7 C 1.2829(7) -0.2203(5) 0.1694(4) 0.0171(13) Uani 1 1 d . . .
H7A H 1.3296 -0.2659 0.1939 0.021 Uiso 1 1 calc R . .
C8 C 1.2185(7) -0.1430(5) 0.2035(3) 0.0160(12) Uani 1 1 d . . .
H8A H 1.2216 -0.1358 0.2517 0.019 Uiso 1 1 calc R . .
C9 C 1.3437(8) -0.3110(5) 0.0620(3) 0.0181(13) Uani 1 1 d . . .
N1 N 1.3959(7) -0.3743(4) 0.0319(3) 0.0251(13) Uani 1 1 d . . .
P1 P 1.04080(19) 0.16638(11) 0.36845(8) 0.0145(3) Uani 1 1 d . . .
C10 C 1.2463(8) 0.1493(5) 0.3486(4) 0.0221(14) Uani 1 1 d . . .
H10A H 1.2551 0.0919 0.3177 0.027 Uiso 1 1 calc R . .
H10B H 1.2829 0.2013 0.3237 0.027 Uiso 1 1 calc R . .
C11 C 1.3542(9) 0.1426(6) 0.4090(4) 0.0269(16) Uani 1 1 d . . .
H11A H 1.4606 0.1327 0.3930 0.040 Uiso 1 1 calc R . .
H11B H 1.3209 0.0907 0.4337 0.040 Uiso 1 1 calc R . .
H11C H 1.3507 0.2002 0.4391 0.040 Uiso 1 1 calc R . .
C12 C 1.0410(9) 0.2660(5) 0.4315(4) 0.0233(15) Uani 1 1 d . . .
H12A H 0.9326 0.2788 0.4454 0.028 Uiso 1 1 calc R . .
H12B H 1.0995 0.2509 0.4721 0.028 Uiso 1 1 calc R . .
C13 C 1.1123(11) 0.3531(6) 0.4066(5) 0.0357(19) Uani 1 1 d . . .
H13A H 1.1002 0.4053 0.4413 0.053 Uiso 1 1 calc R . .
H13B H 1.0596 0.3664 0.3647 0.053 Uiso 1 1 calc R . .
H13C H 1.2230 0.3436 0.3978 0.053 Uiso 1 1 calc R . .
C14 C 0.9865(8) 0.0682(5) 0.4151(4) 0.0226(14) Uani 1 1 d . . .
H14A H 1.0030 0.0101 0.3858 0.027 Uiso 1 1 calc R . .
H14B H 1.0557 0.0679 0.4553 0.027 Uiso 1 1 calc R . .
C15 C 0.8200(10) 0.0703(6) 0.4383(5) 0.0351(19) Uani 1 1 d . . .
H15A H 0.7985 0.0169 0.4635 0.053 Uiso 1 1 calc R . .
H15B H 0.7504 0.0680 0.3987 0.053 Uiso 1 1 calc R . .
H15C H 0.8028 0.1274 0.4677 0.053 Uiso 1 1 calc R . .
P2 P 0.70554(18) 0.14543(11) 0.18508(8) 0.0128(3) Uani 1 1 d . . .
C16 C 0.6594(8) 0.2487(4) 0.1448(4) 0.0186(13) Uani 1 1 d . . .
H16A H 0.5923 0.2309 0.1046 0.022 Uiso 1 1 calc R . .
H16B H 0.5995 0.2906 0.1768 0.022 Uiso 1 1 calc R . .
C17 C 0.8021(8) 0.3008(5) 0.1225(4) 0.0226(14) Uani 1 1 d . . .
H17A H 0.7693 0.3558 0.1016 0.034 Uiso 1 1 calc R . .
H17B H 0.8604 0.2606 0.0896 0.034 Uiso 1 1 calc R . .
H17C H 0.8684 0.3197 0.1621 0.034 Uiso 1 1 calc R . .
C18 C 0.5192(7) 0.1032(5) 0.2145(4) 0.0196(14) Uani 1 1 d . . .
H18A H 0.4755 0.1506 0.2480 0.023 Uiso 1 1 calc R . .
H18B H 0.4458 0.0937 0.1756 0.023 Uiso 1 1 calc R . .
C19 C 0.5342(9) 0.0133(5) 0.2467(4) 0.0277(17) Uani 1 1 d . . .
H19A H 0.4305 -0.0109 0.2561 0.042 Uiso 1 1 calc R . .
H19B H 0.5936 0.0245 0.2892 0.042 Uiso 1 1 calc R . .
H19C H 0.5881 -0.0318 0.2156 0.042 Uiso 1 1 calc R . .
C20 C 0.7581(7) 0.0601(4) 0.1155(3) 0.0147(12) Uani 1 1 d . . .
H20A H 0.8451 0.0858 0.0905 0.018 Uiso 1 1 calc R . .
H20B H 0.7962 0.0044 0.1351 0.018 Uiso 1 1 calc R . .
C21 C 0.6270(8) 0.0305(5) 0.0649(4) 0.0220(14) Uani 1 1 d . . .
H21A H 0.6652 -0.0163 0.0303 0.033 Uiso 1 1 calc R . .
H21B H 0.5918 0.0843 0.0432 0.033 Uiso 1 1 calc R . .
H21C H 0.5401 0.0044 0.0888 0.033 Uiso 1 1 calc R . .
Pt1A Pt 0.64647(3) 0.674248(16) 0.290839(13) 0.01398(6) Uani 1 1 d . . .
I1A I 0.84107(6) 0.80185(3) 0.35079(3) 0.02859(12) Uani 1 1 d . . .
C1A C 0.5095(8) 0.5761(4) 0.2471(3) 0.0158(12) Uani 1 1 d . . .
C2A C 0.4370(7) 0.5125(4) 0.2203(3) 0.0154(12) Uani 1 1 d . . .
C3A C 0.3625(7) 0.4329(4) 0.1827(3) 0.0148(12) Uani 1 1 d . . .
C4A C 0.3665(8) 0.4236(4) 0.1118(3) 0.0173(13) Uani 1 1 d . . .
H4AA H 0.4119 0.4713 0.0886 0.021 Uiso 1 1 calc R . .
C5A C 0.3050(8) 0.3458(5) 0.0752(3) 0.0170(13) Uani 1 1 d . . .
H5AA H 0.3115 0.3394 0.0272 0.020 Uiso 1 1 calc R . .
C6A C 0.2328(7) 0.2758(4) 0.1085(3) 0.0149(12) Uani 1 1 d . . .
C7A C 0.2271(7) 0.2844(5) 0.1793(3) 0.0171(13) Uani 1 1 d . . .
H7AA H 0.1791 0.2374 0.2024 0.020 Uiso 1 1 calc R . .
C8A C 0.2925(7) 0.3626(5) 0.2156(4) 0.0175(13) Uani 1 1 d . . .
H8AA H 0.2894 0.3683 0.2637 0.021 Uiso 1 1 calc R . .
C9A C 0.1711(8) 0.1947(5) 0.0698(4) 0.0184(13) Uani 1 1 d . . .
N1A N 0.1198(7) 0.1311(4) 0.0377(3) 0.0234(13) Uani 1 1 d . . .
P1A P 0.4921(2) 0.68494(12) 0.38554(9) 0.0164(3) Uani 1 1 d . . .
C10A C 0.5883(9) 0.6315(5) 0.4536(4) 0.0225(14) Uani 1 1 d . . .
H10C H 0.6829 0.6682 0.4679 0.027 Uiso 1 1 calc R . .
H10D H 0.5182 0.6332 0.4930 0.027 Uiso 1 1 calc R . .
C11A C 0.6341(11) 0.5314(5) 0.4338(4) 0.0334(18) Uani 1 1 d . . .
H11D H 0.6838 0.5065 0.4726 0.050 Uiso 1 1 calc R . .
H11E H 0.7068 0.5292 0.3959 0.050 Uiso 1 1 calc R . .
H11F H 0.5410 0.4943 0.4200 0.050 Uiso 1 1 calc R . .
C12A C 0.3030(8) 0.6270(6) 0.3737(4) 0.0260(16) Uani 1 1 d . . .
H12C H 0.2527 0.6484 0.3330 0.031 Uiso 1 1 calc R . .
H12D H 0.3201 0.5599 0.3641 0.031 Uiso 1 1 calc R . .
C13A C 0.1894(9) 0.6412(6) 0.4328(4) 0.0311(17) Uani 1 1 d . . .
H13D H 0.0932 0.6061 0.4212 0.047 Uiso 1 1 calc R . .
H13E H 0.1662 0.7071 0.4414 0.047 Uiso 1 1 calc R . .
H13F H 0.2364 0.6196 0.4735 0.047 Uiso 1 1 calc R . .
C14A C 0.4514(9) 0.7997(5) 0.4256(4) 0.0233(15) Uani 1 1 d . . .
H14C H 0.3914 0.7939 0.4674 0.028 Uiso 1 1 calc R . .
H14D H 0.5508 0.8320 0.4389 0.028 Uiso 1 1 calc R . .
C15A C 0.3610(11) 0.8574(6) 0.3799(4) 0.0330(18) Uani 1 1 d . . .
H15D H 0.3421 0.9184 0.4039 0.050 Uiso 1 1 calc R . .
H15E H 0.2615 0.8265 0.3673 0.050 Uiso 1 1 calc R . .
H15F H 0.4209 0.8648 0.3389 0.050 Uiso 1 1 calc R . .
P2A P 0.81315(18) 0.65193(11) 0.20002(9) 0.0151(3) Uani 1 1 d . . .
C16A C 1.0031(7) 0.6137(5) 0.2282(4) 0.0181(13) Uani 1 1 d . . .
H16C H 1.0716 0.6023 0.1885 0.022 Uiso 1 1 calc R . .
H16D H 1.0518 0.6634 0.2596 0.022 Uiso 1 1 calc R . .
C17A C 0.9888(9) 0.5260(5) 0.2639(4) 0.0281(16) Uani 1 1 d . . .
H17D H 1.0914 0.5095 0.2803 0.042 Uiso 1 1 calc R . .
H17E H 0.9475 0.4755 0.2320 0.042 Uiso 1 1 calc R . .
H17F H 0.9183 0.5364 0.3023 0.042 Uiso 1 1 calc R . .
C18A C 0.8554(8) 0.7557(5) 0.1586(4) 0.0210(14) Uani 1 1 d . . .
H18C H 0.8961 0.8045 0.1929 0.025 Uiso 1 1 calc R . .
H18D H 0.9376 0.7420 0.1246 0.025 Uiso 1 1 calc R . .
C19A C 0.7142(8) 0.7920(5) 0.1236(4) 0.0218(14) Uani 1 1 d . . .
H19D H 0.7438 0.8478 0.1025 0.033 Uiso 1 1 calc R . .
H19E H 0.6330 0.8069 0.1571 0.033 Uiso 1 1 calc R . .
H19F H 0.6749 0.7447 0.0887 0.033 Uiso 1 1 calc R . .
C20A C 0.7527(8) 0.5649(5) 0.1313(3) 0.0187(13) Uani 1 1 d . . .
H20C H 0.7282 0.5064 0.1510 0.022 Uiso 1 1 calc R . .
H20D H 0.6561 0.5856 0.1105 0.022 Uiso 1 1 calc R . .
C21A C 0.8736(9) 0.5453(5) 0.0752(4) 0.0256(15) Uani 1 1 d . . .
H21D H 0.8306 0.4999 0.0399 0.038 Uiso 1 1 calc R . .
H21E H 0.9676 0.5208 0.0946 0.038 Uiso 1 1 calc R . .
H21G H 0.8995 0.6028 0.0555 0.038 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 0.01279(11) 0.01346(11) 0.01006(12) -0.00095(8) 0.00031(8) 0.00073(8)
I1 0.0242(2) 0.0220(2) 0.0240(2) -0.00772(18) -0.00045(18) 0.00831(17)
C1 0.018(3) 0.015(3) 0.014(3) -0.005(2) -0.006(2) 0.000(2)
C2 0.010(3) 0.021(3) 0.012(3) 0.003(2) -0.001(2) -0.001(2)
C3 0.010(3) 0.017(3) 0.015(3) -0.002(2) 0.004(2) -0.003(2)
C4 0.019(3) 0.017(3) 0.014(3) 0.003(2) 0.000(2) 0.002(2)
C5 0.019(3) 0.021(3) 0.011(3) 0.003(2) 0.002(2) 0.002(2)
C6 0.013(3) 0.016(3) 0.015(3) 0.002(2) 0.002(2) 0.001(2)
C7 0.012(3) 0.021(3) 0.019(3) 0.004(3) 0.002(2) 0.000(2)
C8 0.013(3) 0.026(3) 0.009(3) 0.000(2) -0.002(2) 0.000(2)
C9 0.018(3) 0.022(3) 0.015(3) 0.004(3) 0.000(2) 0.001(2)
N1 0.030(3) 0.019(3) 0.026(3) 0.001(2) 0.007(3) 0.004(2)
P1 0.0142(7) 0.0192(8) 0.0096(8) -0.0004(6) -0.0003(6) 0.0003(6)
C10 0.013(3) 0.038(4) 0.014(3) -0.001(3) -0.002(2) 0.003(3)
C11 0.026(4) 0.035(4) 0.019(4) -0.001(3) -0.006(3) 0.003(3)
C12 0.032(4) 0.025(3) 0.012(3) -0.005(3) -0.001(3) 0.003(3)
C13 0.050(5) 0.027(4) 0.028(5) -0.002(3) -0.008(4) -0.003(4)
C14 0.027(4) 0.024(3) 0.018(4) 0.008(3) -0.004(3) 0.000(3)
C15 0.034(4) 0.034(4) 0.039(5) 0.013(4) 0.011(4) -0.002(3)
P2 0.0105(7) 0.0155(7) 0.0124(8) 0.0016(6) -0.0016(6) 0.0008(5)
C16 0.020(3) 0.017(3) 0.019(3) 0.002(3) -0.002(3) 0.004(2)
C17 0.028(4) 0.019(3) 0.022(4) 0.002(3) 0.001(3) 0.000(3)
C18 0.011(3) 0.025(3) 0.022(4) 0.000(3) 0.002(3) -0.002(2)
C19 0.024(4) 0.023(4) 0.035(5) 0.001(3) 0.011(3) -0.008(3)
C20 0.012(3) 0.020(3) 0.012(3) -0.002(2) -0.002(2) 0.001(2)
C21 0.022(3) 0.027(4) 0.016(3) -0.002(3) -0.005(3) -0.002(3)
Pt1A 0.01407(12) 0.01425(11) 0.01294(13) -0.00162(9) -0.00152(9) -0.00174(8)
I1A 0.0275(2) 0.0253(2) 0.0303(3) -0.00833(19) -0.0050(2) -0.00986(18)
C1A 0.020(3) 0.018(3) 0.010(3) 0.001(2) 0.002(2) 0.004(2)
C2A 0.014(3) 0.021(3) 0.012(3) 0.003(2) 0.007(2) 0.000(2)
C3A 0.013(3) 0.016(3) 0.015(3) -0.003(2) 0.001(2) 0.000(2)
C4A 0.021(3) 0.018(3) 0.013(3) 0.003(2) 0.003(2) -0.003(2)
C5A 0.019(3) 0.022(3) 0.010(3) 0.003(2) -0.001(2) -0.002(2)
C6A 0.009(3) 0.017(3) 0.019(3) 0.001(2) -0.001(2) -0.001(2)
C7A 0.013(3) 0.020(3) 0.019(3) 0.003(3) 0.001(2) -0.002(2)
C8A 0.014(3) 0.023(3) 0.015(3) 0.000(3) 0.003(2) -0.002(2)
C9A 0.018(3) 0.020(3) 0.018(3) 0.005(3) 0.001(3) 0.000(2)
N1A 0.028(3) 0.021(3) 0.020(3) -0.003(2) -0.001(2) -0.004(2)
P1A 0.0196(8) 0.0196(8) 0.0096(8) -0.0014(6) -0.0014(6) 0.0021(6)
C10A 0.029(4) 0.022(3) 0.017(3) 0.002(3) -0.002(3) 0.003(3)
C11A 0.049(5) 0.025(4) 0.027(4) 0.005(3) -0.001(4) 0.012(3)
C12A 0.019(3) 0.040(4) 0.018(4) -0.002(3) 0.001(3) -0.002(3)
C13A 0.027(4) 0.043(5) 0.023(4) 0.003(3) 0.008(3) 0.005(3)
C14A 0.036(4) 0.021(3) 0.012(3) -0.002(3) -0.003(3) 0.011(3)
C15A 0.046(5) 0.038(4) 0.017(4) 0.010(3) 0.000(3) 0.015(4)
P2A 0.0121(7) 0.0162(7) 0.0171(8) 0.0020(6) 0.0006(6) -0.0016(6)
C16A 0.007(3) 0.028(3) 0.020(3) 0.004(3) 0.000(2) 0.002(2)
C17A 0.028(4) 0.023(4) 0.034(4) 0.007(3) -0.002(3) 0.006(3)
C18A 0.013(3) 0.021(3) 0.029(4) 0.004(3) 0.001(3) -0.002(2)
C19A 0.018(3) 0.024(3) 0.024(4) 0.004(3) 0.000(3) -0.002(3)
C20A 0.020(3) 0.019(3) 0.017(3) 0.000(3) 0.002(3) -0.001(2)
C21A 0.026(4) 0.028(4) 0.022(4) 0.000(3) 0.010(3) -0.002(3)

_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 1.959(6) . ?
Pt1 P1 2.3032(19) . ?
Pt1 P2 2.3124(19) . ?
Pt1 I1 2.6517(12) . ?
C1 C2 1.194(9) . ?
C2 C3 1.447(8) . ?
C3 C4 1.392(9) . ?
C3 C8 1.396(9) . ?
C4 C5 1.387(9) . ?
C5 C6 1.402(9) . ?
C6 C7 1.381(10) . ?
C6 C9 1.443(9) . ?
C7 C8 1.380(9) . ?
C9 N1 1.146(9) . ?
P1 C12 1.818(7) . ?
P1 C10 1.831(7) . ?
P1 C14 1.832(7) . ?
C10 C11 1.520(10) . ?
C12 C13 1.525(11) . ?
C14 C15 1.509(11) . ?
P2 C16 1.816(7) . ?
P2 C20 1.827(6) . ?
P2 C18 1.829(7) . ?
C16 C17 1.525(10) . ?
C18 C19 1.516(10) . ?
C20 C21 1.531(9) . ?
Pt1A C1A 1.965(7) . ?
Pt1A P1A 2.304(2) . ?
Pt1A P2A 2.3131(19) . ?
Pt1A I1A 2.6624(13) . ?
C1A C2A 1.185(10) . ?
C2A C3A 1.450(9) . ?
C3A C8A 1.396(9) . ?
C3A C4A 1.399(9) . ?
C4A C5A 1.377(9) . ?
C5A C6A 1.406(9) . ?
C6A C7A 1.398(10) . ?
C6A C9A 1.433(9) . ?
C7A C8A 1.391(9) . ?
C9A N1A 1.150(9) . ?
P1A C14A 1.817(7) . ?
P1A C10A 1.822(7) . ?
P1A C12A 1.823(8) . ?
C10A C11A 1.528(10) . ?
C12A C13A 1.532(10) . ?
C14A C15A 1.513(10) . ?
P2A C18A 1.819(7) . ?
P2A C20A 1.830(7) . ?
P2A C16A 1.836(6) . ?
C16A C17A 1.521(10) . ?
C18A C19A 1.521(9) . ?
C20A C21A 1.539(9) . ?

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 P1 86.91(19) . . ?
C1 Pt1 P2 89.69(19) . . ?
P1 Pt1 P2 171.82(6) . . ?
C1 Pt1 I1 178.39(18) . . ?
P1 Pt1 I1 94.50(5) . . ?
P2 Pt1 I1 88.81(5) . . ?
C2 C1 Pt1 176.7(6) . . ?
C1 C2 C3 174.7(7) . . ?
C4 C3 C8 119.0(6) . . ?
C4 C3 C2 119.7(6) . . ?
C8 C3 C2 121.2(6) . . ?
C5 C4 C3 119.8(6) . . ?
C4 C5 C6 120.2(6) . . ?
C7 C6 C5 120.1(6) . . ?
C7 C6 C9 121.0(6) . . ?
C5 C6 C9 118.9(6) . . ?
C8 C7 C6 119.3(6) . . ?
C7 C8 C3 121.5(6) . . ?
N1 C9 C6 179.5(8) . . ?
C12 P1 C10 104.3(3) . . ?
C12 P1 C14 104.8(4) . . ?
C10 P1 C14 104.6(3) . . ?
C12 P1 Pt1 118.5(3) . . ?
C10 P1 Pt1 114.7(2) . . ?
C14 P1 Pt1 108.6(2) . . ?
C11 C10 P1 115.8(5) . . ?
C13 C12 P1 113.6(5) . . ?
C15 C14 P1 113.3(5) . . ?
C16 P2 C20 104.9(3) . . ?
C16 P2 C18 105.0(3) . . ?
C20 P2 C18 104.4(3) . . ?
C16 P2 Pt1 115.7(2) . . ?
C20 P2 Pt1 116.3(2) . . ?
C18 P2 Pt1 109.4(2) . . ?
C17 C16 P2 113.6(5) . . ?
C19 C18 P2 112.4(5) . . ?
C21 C20 P2 115.3(4) . . ?
C1A Pt1A P1A 90.27(19) . . ?
C1A Pt1A P2A 89.14(19) . . ?
P1A Pt1A P2A 174.53(6) . . ?
C1A Pt1A I1A 177.56(18) . . ?
P1A Pt1A I1A 90.44(6) . . ?
P2A Pt1A I1A 89.94(5) . . ?
C2A C1A Pt1A 174.7(6) . . ?
C1A C2A C3A 173.9(7) . . ?
C8A C3A C4A 118.7(6) . . ?
C8A C3A C2A 121.6(6) . . ?
C4A C3A C2A 119.6(6) . . ?
C5A C4A C3A 120.6(6) . . ?
C4A C5A C6A 120.5(6) . . ?
C7A C6A C5A 119.5(6) . . ?
C7A C6A C9A 120.6(6) . . ?
C5A C6A C9A 119.8(6) . . ?
C8A C7A C6A 119.3(6) . . ?
C7A C8A C3A 121.4(6) . . ?
N1A C9A C6A 178.3(8) . . ?
C14A P1A C10A 102.3(3) . . ?
C14A P1A C12A 105.2(4) . . ?
C10A P1A C12A 105.8(4) . . ?
C14A P1A Pt1A 117.7(3) . . ?
C10A P1A Pt1A 109.7(2) . . ?
C12A P1A Pt1A 114.8(2) . . ?
C11A C10A P1A 113.5(5) . . ?
C13A C12A P1A 116.6(6) . . ?
C15A C14A P1A 112.8(5) . . ?
C18A P2A C20A 104.9(3) . . ?
C18A P2A C16A 104.9(3) . . ?
C20A P2A C16A 104.9(3) . . ?
C18A P2A Pt1A 114.3(2) . . ?
C20A P2A Pt1A 116.4(2) . . ?
C16A P2A Pt1A 110.4(2) . . ?
C17A C16A P2A 111.7(5) . . ?
C19A C18A P2A 113.1(5) . . ?
C21A C20A P2A 114.8(5) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         2.151
_refine_diff_density_min         -2.066
_refine_diff_density_rms         0.195

###END

data_3
_database_code_depnum_ccdc_archive 'CCDC 262634'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H38 I1.14 N0.86 O1.72 P2 Pt'
_chemical_formula_weight         815.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   9.897(2)
_cell_length_b                   28.205(6)
_cell_length_c                   10.995(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.19(3)
_cell_angle_gamma                90.00
_cell_volume                     3068.5(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    140
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.30

_exptl_crystal_description       Needle
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1576
_exptl_absorpt_coefficient_mu    5.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.635
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   SADABS

_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  'CCD area detector'
_diffrn_measurement_method       'omega scans with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            29713
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.44
_diffrn_reflns_theta_max         27.49
_reflns_number_total             7040
_reflns_number_gt                6503
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of 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^)+(0.0224P)^2^+24.5090P] 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         7040
_refine_ls_number_parameters     326
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.0912
_refine_ls_wR_factor_gt          0.0891
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_restrained_S_all      1.166
_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 0.32928(2) 0.123000(7) 0.086743(19) 0.01736(7) Uani 1 1 d . . .
C1 C 0.4698(6) 0.07606(19) 0.1393(5) 0.0210(11) Uani 1 1 d . . .
C2 C 0.5547(6) 0.0485(2) 0.1764(6) 0.0246(12) Uani 1 1 d . . .
C3 C 0.6588(6) 0.01617(19) 0.2151(5) 0.0225(11) Uani 1 1 d . A .
C4 C 0.7228(7) 0.0208(2) 0.3306(6) 0.0292(13) Uani 1 1 d . . .
H4A H 0.6946 0.0445 0.3833 0.035 Uiso 1 1 calc R . .
C5 C 0.8263(6) -0.0092(2) 0.3666(6) 0.0286(13) Uani 1 1 d . A .
H5A H 0.8686 -0.0056 0.4424 0.034 Uiso 1 1 calc R . .
C6 C 0.8660(6) -0.0447(2) 0.2880(6) 0.0241(12) Uani 1 1 d . . .
C7 C 0.8049(6) -0.0509(2) 0.1757(6) 0.0279(13) Uani 1 1 d . A .
H7A H 0.8327 -0.0751 0.1243 0.034 Uiso 1 1 calc R . .
C8 C 0.7014(6) -0.0206(2) 0.1403(6) 0.0268(12) Uani 1 1 d . . .
H8A H 0.6591 -0.0249 0.0648 0.032 Uiso 1 1 calc R A .
N1 N 0.9724(9) -0.0764(3) 0.3264(8) 0.0277(15) Uani 0.862(5) 1 d P A 1
O1 O 1.0320(6) -0.0687(3) 0.4261(7) 0.0343(14) Uani 0.862(5) 1 d P A 1
O2 O 1.0047(6) -0.10856(18) 0.2588(7) 0.0442(16) Uani 0.862(5) 1 d P A 1
I2 I 1.0262(8) -0.0850(2) 0.3610(8) 0.071(3) Uani 0.138(5) 1 d P A 2
C9 C 0.1910(6) 0.1714(2) 0.0406(5) 0.0235(12) Uani 1 1 d . . .
C10 C 0.1071(6) 0.2012(2) 0.0172(6) 0.0259(12) Uani 1 1 d . . .
C11 C 0.0033(6) 0.2346(2) -0.0174(6) 0.0243(12) Uani 1 1 d . . .
C12 C -0.0244(6) 0.2745(2) 0.0521(6) 0.0330(14) Uani 1 1 d . . .
H12A H 0.0244 0.2796 0.1241 0.040 Uiso 1 1 calc R . .
C13 C -0.1223(7) 0.3068(2) 0.0168(7) 0.0343(15) Uani 1 1 d . . .
H13A H -0.1386 0.3334 0.0640 0.041 Uiso 1 1 calc R . .
C14 C -0.1963(6) 0.2989(2) -0.0900(6) 0.0272(13) Uani 1 1 d . . .
C15 C -0.1684(7) 0.2605(2) -0.1622(7) 0.0354(15) Uani 1 1 d . . .
H15A H -0.2155 0.2561 -0.2354 0.043 Uiso 1 1 calc R . .
C16 C -0.0699(7) 0.2286(2) -0.1255(6) 0.0324(14) Uani 1 1 d . . .
H16A H -0.0523 0.2024 -0.1742 0.039 Uiso 1 1 calc R . .
I1 I -0.34611(4) 0.346891(15) -0.14765(5) 0.03931(12) Uani 1 1 d . . .
P1 P 0.19045(15) 0.09781(5) 0.23908(15) 0.0249(3) Uani 1 1 d . . .
C17 C 0.1987(8) 0.0352(3) 0.2841(8) 0.048(2) Uani 1 1 d . . .
H17A H 0.2832 0.0297 0.3281 0.058 Uiso 1 1 calc R . .
H17B H 0.1257 0.0287 0.3392 0.058 Uiso 1 1 calc R . .
C18 C 0.1887(10) 0.0002(3) 0.1762(10) 0.067(3) Uani 1 1 d . . .
H18A H 0.1942 -0.0317 0.2061 0.100 Uiso 1 1 calc R . .
H18B H 0.2617 0.0059 0.1218 0.100 Uiso 1 1 calc R . .
H18C H 0.1041 0.0047 0.1334 0.100 Uiso 1 1 calc R . .
C19 C 0.2368(8) 0.1272(3) 0.3819(7) 0.0473(19) Uani 1 1 d . . .
H19A H 0.1701 0.1196 0.4422 0.057 Uiso 1 1 calc R . .
H19B H 0.3232 0.1150 0.4108 0.057 Uiso 1 1 calc R . .
C20 C 0.2468(8) 0.1808(3) 0.3705(7) 0.0402(17) Uani 1 1 d . . .
H20A H 0.2726 0.1941 0.4479 0.060 Uiso 1 1 calc R . .
H20B H 0.1607 0.1934 0.3448 0.060 Uiso 1 1 calc R . .
H20C H 0.3134 0.1887 0.3116 0.060 Uiso 1 1 calc R . .
C21 C 0.0113(7) 0.1105(3) 0.2237(7) 0.0416(17) Uani 1 1 d . . .
H21A H -0.0334 0.0980 0.2945 0.050 Uiso 1 1 calc R . .
H21B H -0.0006 0.1446 0.2243 0.050 Uiso 1 1 calc R . .
C22 C -0.0597(8) 0.0905(3) 0.1092(8) 0.049(2) Uani 1 1 d . . .
H22A H -0.1535 0.0993 0.1089 0.074 Uiso 1 1 calc R . .
H22B H -0.0522 0.0566 0.1089 0.074 Uiso 1 1 calc R . .
H22C H -0.0180 0.1032 0.0381 0.074 Uiso 1 1 calc R . .
P2 P 0.47147(15) 0.15345(5) -0.05760(14) 0.0222(3) Uani 1 1 d . . .
C23 C 0.4005(8) 0.1938(3) -0.1694(7) 0.0461(18) Uani 1 1 d . . .
H23A H 0.3532 0.2189 -0.1277 0.055 Uiso 1 1 calc R . .
H23B H 0.4735 0.2082 -0.2139 0.055 Uiso 1 1 calc R . .
C24 C 0.3005(9) 0.1694(3) -0.2619(6) 0.048(2) Uani 1 1 d . . .
H24A H 0.2670 0.1926 -0.3191 0.073 Uiso 1 1 calc R . .
H24B H 0.2263 0.1560 -0.2189 0.073 Uiso 1 1 calc R . .
H24C H 0.3469 0.1448 -0.3046 0.073 Uiso 1 1 calc R . .
C25 C 0.5672(8) 0.1101(3) -0.1405(8) 0.0469(19) Uani 1 1 d . . .
H25A H 0.6224 0.0923 -0.0826 0.056 Uiso 1 1 calc R . .
H25B H 0.5042 0.0880 -0.1784 0.056 Uiso 1 1 calc R . .
C26 C 0.6595(10) 0.1296(3) -0.2391(9) 0.063(3) Uani 1 1 d . . .
H26A H 0.7053 0.1039 -0.2777 0.095 Uiso 1 1 calc R . .
H26B H 0.7248 0.1507 -0.2027 0.095 Uiso 1 1 calc R . .
H26C H 0.6061 0.1465 -0.2987 0.095 Uiso 1 1 calc R . .
C27 C 0.6017(8) 0.1908(3) 0.0174(8) 0.0480(19) Uani 1 1 d . . .
H27A H 0.6497 0.1722 0.0786 0.058 Uiso 1 1 calc R . .
H27B H 0.6664 0.2009 -0.0424 0.058 Uiso 1 1 calc R . .
C28 C 0.5412(7) 0.2342(2) 0.0769(7) 0.0409(17) Uani 1 1 d . . .
H28A H 0.6119 0.2527 0.1145 0.061 Uiso 1 1 calc R . .
H28B H 0.4786 0.2244 0.1375 0.061 Uiso 1 1 calc R . .
H28C H 0.4947 0.2529 0.0164 0.061 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 0.01603(10) 0.01770(10) 0.01838(11) 0.00019(8) 0.00098(7) 0.00146(7)
C1 0.024(3) 0.018(2) 0.021(3) 0.000(2) 0.002(2) -0.003(2)
C2 0.028(3) 0.018(3) 0.028(3) -0.001(2) -0.002(2) -0.002(2)
C3 0.022(3) 0.018(3) 0.027(3) 0.000(2) -0.004(2) 0.000(2)
C4 0.035(3) 0.025(3) 0.027(3) -0.007(2) -0.005(3) 0.005(2)
C5 0.033(3) 0.028(3) 0.025(3) 0.001(2) -0.007(3) 0.000(2)
C6 0.022(3) 0.018(3) 0.032(3) 0.004(2) -0.003(2) 0.000(2)
C7 0.033(3) 0.023(3) 0.028(3) -0.003(2) -0.002(3) 0.004(2)
C8 0.031(3) 0.023(3) 0.026(3) -0.003(2) -0.009(2) 0.001(2)
N1 0.025(4) 0.020(4) 0.037(4) 0.005(3) -0.004(3) 0.002(3)
O1 0.037(3) 0.037(3) 0.029(3) -0.002(3) -0.010(3) 0.007(3)
O2 0.045(3) 0.016(2) 0.071(5) -0.005(3) -0.016(3) 0.005(2)
I2 0.069(4) 0.050(4) 0.094(7) 0.014(4) 0.000(4) 0.021(3)
C9 0.020(3) 0.027(3) 0.024(3) 0.004(2) 0.002(2) 0.004(2)
C10 0.020(3) 0.029(3) 0.029(3) 0.002(2) 0.006(2) 0.003(2)
C11 0.019(3) 0.024(3) 0.030(3) 0.008(2) 0.001(2) 0.002(2)
C12 0.028(3) 0.040(4) 0.032(3) -0.005(3) -0.006(3) 0.005(3)
C13 0.029(3) 0.029(3) 0.045(4) -0.006(3) 0.003(3) 0.008(3)
C14 0.021(3) 0.022(3) 0.039(4) 0.011(3) 0.001(2) 0.002(2)
C15 0.033(3) 0.035(3) 0.037(4) -0.001(3) -0.011(3) 0.005(3)
C16 0.032(3) 0.028(3) 0.037(4) -0.004(3) -0.001(3) 0.006(3)
I1 0.0299(2) 0.0278(2) 0.0599(3) 0.0020(2) -0.0068(2) 0.00810(16)
P1 0.0230(7) 0.0234(7) 0.0286(8) 0.0010(6) 0.0071(6) -0.0012(6)
C17 0.045(4) 0.043(4) 0.056(5) 0.019(4) 0.021(4) 0.006(3)
C18 0.062(6) 0.036(4) 0.103(8) 0.002(5) 0.026(5) -0.003(4)
C19 0.045(4) 0.064(5) 0.032(4) -0.004(4) 0.006(3) -0.011(4)
C20 0.041(4) 0.044(4) 0.036(4) -0.015(3) 0.009(3) -0.005(3)
C21 0.031(4) 0.043(4) 0.052(5) 0.005(3) 0.011(3) -0.002(3)
C22 0.031(4) 0.050(5) 0.066(6) -0.012(4) 0.001(4) -0.008(3)
P2 0.0196(7) 0.0251(7) 0.0222(7) 0.0048(6) 0.0045(6) 0.0046(5)
C23 0.046(4) 0.050(4) 0.043(4) 0.015(4) 0.005(3) 0.011(3)
C24 0.058(5) 0.063(5) 0.025(4) 0.006(3) -0.006(3) 0.018(4)
C25 0.044(4) 0.050(4) 0.047(5) 0.004(4) 0.019(4) 0.013(3)
C26 0.060(6) 0.067(6) 0.063(6) 0.004(5) 0.030(5) 0.011(5)
C27 0.034(4) 0.059(5) 0.051(5) 0.012(4) 0.004(3) -0.006(3)
C28 0.039(4) 0.031(3) 0.052(5) -0.002(3) -0.001(3) -0.010(3)

_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 C9 1.992(6) . ?
Pt1 C1 1.997(6) . ?
Pt1 P1 2.3008(16) . ?
Pt1 P2 2.3086(16) . ?
C1 C2 1.210(8) . ?
C2 C3 1.433(8) . ?
C3 C8 1.394(8) . ?
C3 C4 1.414(8) . ?
C4 C5 1.380(9) . ?
C5 C6 1.385(9) . ?
C6 C7 1.375(9) . ?
C6 N1 1.438(10) . ?
C6 I2 2.098(9) . ?
C7 C8 1.383(8) . ?
N1 O2 1.220(11) . ?
N1 O1 1.253(12) . ?
C9 C10 1.205(8) . ?
C10 C11 1.439(8) . ?
C11 C16 1.389(9) . ?
C11 C12 1.392(9) . ?
C12 C13 1.378(9) . ?
C13 C14 1.389(10) . ?
C14 C15 1.374(9) . ?
C14 I1 2.096(6) . ?
C15 C16 1.381(9) . ?
P1 C21 1.813(7) . ?
P1 C19 1.826(8) . ?
P1 C17 1.834(8) . ?
C17 C18 1.546(13) . ?
C19 C20 1.519(11) . ?
C21 C22 1.537(11) . ?
P2 C25 1.805(7) . ?
P2 C23 1.807(7) . ?
P2 C27 1.846(8) . ?
C23 C24 1.564(11) . ?
C25 C26 1.536(11) . ?
C27 C28 1.516(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 Pt1 C1 177.6(2) . . ?
C9 Pt1 P1 88.83(17) . . ?
C1 Pt1 P1 90.41(16) . . ?
C9 Pt1 P2 89.73(17) . . ?
C1 Pt1 P2 90.86(16) . . ?
P1 Pt1 P2 175.65(6) . . ?
C2 C1 Pt1 177.0(5) . . ?
C1 C2 C3 177.2(7) . . ?
C8 C3 C4 117.6(5) . . ?
C8 C3 C2 121.5(5) . . ?
C4 C3 C2 120.9(5) . . ?
C5 C4 C3 121.1(6) . . ?
C4 C5 C6 118.9(6) . . ?
C7 C6 C5 121.8(5) . . ?
C7 C6 N1 119.3(6) . . ?
C5 C6 N1 118.8(6) . . ?
C7 C6 I2 126.1(5) . . ?
C5 C6 I2 112.1(5) . . ?
N1 C6 I2 7.0(5) . . ?
C6 C7 C8 118.9(6) . . ?
C7 C8 C3 121.7(6) . . ?
O2 N1 O1 122.5(9) . . ?
O2 N1 C6 118.9(8) . . ?
O1 N1 C6 118.5(7) . . ?
C10 C9 Pt1 177.6(6) . . ?
C9 C10 C11 176.0(7) . . ?
C16 C11 C12 117.6(5) . . ?
C16 C11 C10 120.2(6) . . ?
C12 C11 C10 122.2(6) . . ?
C13 C12 C11 121.6(6) . . ?
C12 C13 C14 119.2(6) . . ?
C15 C14 C13 120.4(6) . . ?
C15 C14 I1 118.9(5) . . ?
C13 C14 I1 120.7(5) . . ?
C14 C15 C16 119.6(6) . . ?
C15 C16 C11 121.5(6) . . ?
C21 P1 C19 102.6(4) . . ?
C21 P1 C17 104.7(4) . . ?
C19 P1 C17 101.3(4) . . ?
C21 P1 Pt1 117.9(3) . . ?
C19 P1 Pt1 110.0(3) . . ?
C17 P1 Pt1 118.0(2) . . ?
C18 C17 P1 113.9(6) . . ?
C20 C19 P1 113.4(6) . . ?
C22 C21 P1 115.7(5) . . ?
C25 P2 C23 106.5(4) . . ?
C25 P2 C27 104.1(4) . . ?
C23 P2 C27 101.6(4) . . ?
C25 P2 Pt1 115.4(3) . . ?
C23 P2 Pt1 117.9(3) . . ?
C27 P2 Pt1 109.6(3) . . ?
C24 C23 P2 113.4(6) . . ?
C26 C25 P2 116.1(6) . . ?
C28 C27 P2 112.0(5) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.863
_refine_diff_density_min         -1.797
_refine_diff_density_rms         0.160

###END

data_5
_database_code_depnum_ccdc_archive 'CCDC 262635'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H38 I2 P2 Pt'
_chemical_formula_weight         885.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   9.4839(10)
_cell_length_b                   15.0660(14)
_cell_length_c                   11.1185(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.685(9)
_cell_angle_gamma                90.00
_cell_volume                     1574.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             840
_exptl_absorpt_coefficient_mu    6.533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            17917
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0158
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.17
_diffrn_reflns_theta_max         27.49
_reflns_number_total             3618
_reflns_number_gt                3462
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of 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^)+(0.0150P)^2^+2.6129P] 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         3618
_refine_ls_number_parameters     151
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0176
_refine_ls_R_factor_gt           0.0163
_refine_ls_wR_factor_ref         0.0402
_refine_ls_wR_factor_gt          0.0397
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_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 0.5000 0.01298(4) Uani 1 2 d S . .
C1 C 0.3600(3) 0.09752(17) 0.4562(2) 0.0193(5) Uani 1 1 d . . .
C2 C 0.2765(3) 0.15479(16) 0.4316(2) 0.0185(5) Uani 1 1 d . . .
C3 C 0.1731(2) 0.22489(16) 0.3933(2) 0.0180(5) Uani 1 1 d . . .
C4 C 0.1571(3) 0.29871(17) 0.4665(2) 0.0218(5) Uani 1 1 d . . .
H4A H 0.2101 0.3023 0.5430 0.026 Uiso 1 1 calc R . .
C5 C 0.0633(3) 0.36685(17) 0.4267(2) 0.0227(5) Uani 1 1 d . . .
H5A H 0.0535 0.4155 0.4764 0.027 Uiso 1 1 calc R . .
C6 C -0.0151(3) 0.36179(16) 0.3130(2) 0.0201(5) Uani 1 1 d . . .
C7 C -0.0031(3) 0.28864(17) 0.2390(2) 0.0236(5) Uani 1 1 d . . .
H7A H -0.0568 0.2854 0.1627 0.028 Uiso 1 1 calc R . .
C8 C 0.0892(3) 0.22063(17) 0.2794(2) 0.0231(5) Uani 1 1 d . . .
H8A H 0.0958 0.1712 0.2303 0.028 Uiso 1 1 calc R . .
I1 I -0.147797(18) 0.465547(11) 0.240193(18) 0.02825(5) Uani 1 1 d . . .
P1 P 0.61197(7) 0.02674(4) 0.33263(6) 0.01819(12) Uani 1 1 d . . .
C1A C 0.5113(3) 0.09190(18) 0.2119(2) 0.0252(5) Uani 1 1 d . . .
H1AA H 0.4298 0.0571 0.1774 0.030 Uiso 1 1 calc R . .
H1AB H 0.4751 0.1443 0.2482 0.030 Uiso 1 1 calc R . .
C1B C 0.5911(4) 0.1219(3) 0.1085(3) 0.0456(8) Uani 1 1 d . . .
H1BA H 0.5284 0.1560 0.0511 0.068 Uiso 1 1 calc R . .
H1BB H 0.6240 0.0708 0.0688 0.068 Uiso 1 1 calc R . .
H1BC H 0.6710 0.1578 0.1405 0.068 Uiso 1 1 calc R . .
C1C C 0.7774(3) 0.0877(2) 0.3730(3) 0.0293(6) Uani 1 1 d . . .
H1CA H 0.8388 0.0544 0.4336 0.035 Uiso 1 1 calc R . .
H1CB H 0.8257 0.0933 0.3018 0.035 Uiso 1 1 calc R . .
C1D C 0.7530(3) 0.1803(2) 0.4226(3) 0.0342(7) Uani 1 1 d . . .
H1DA H 0.8429 0.2098 0.4428 0.051 Uiso 1 1 calc R . .
H1DB H 0.7067 0.1752 0.4940 0.051 Uiso 1 1 calc R . .
H1DC H 0.6942 0.2141 0.3622 0.051 Uiso 1 1 calc R . .
C1E C 0.6652(3) -0.0733(2) 0.2584(3) 0.0292(6) Uani 1 1 d . . .
H1EA H 0.6994 -0.0567 0.1831 0.035 Uiso 1 1 calc R . .
H1EB H 0.7435 -0.1009 0.3101 0.035 Uiso 1 1 calc R . .
C1F C 0.5450(3) -0.1408(2) 0.2309(3) 0.0336(7) Uani 1 1 d . . .
H1FA H 0.5794 -0.1917 0.1918 0.050 Uiso 1 1 calc R . .
H1FB H 0.4678 -0.1144 0.1784 0.050 Uiso 1 1 calc R . .
H1FC H 0.5123 -0.1588 0.3053 0.050 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 0.01253(6) 0.01159(6) 0.01488(6) 0.00048(4) 0.00208(4) 0.00138(4)
C1 0.0193(11) 0.0222(12) 0.0166(11) -0.0016(9) 0.0036(9) -0.0042(10)
C2 0.0241(12) 0.0143(11) 0.0184(11) -0.0022(9) 0.0075(9) -0.0044(9)
C3 0.0171(11) 0.0169(11) 0.0205(12) 0.0035(9) 0.0047(9) 0.0025(9)
C4 0.0223(12) 0.0231(12) 0.0197(12) 0.0006(10) 0.0017(9) 0.0033(10)
C5 0.0241(12) 0.0162(12) 0.0289(13) -0.0019(10) 0.0072(10) 0.0032(10)
C6 0.0159(11) 0.0152(11) 0.0296(13) 0.0060(9) 0.0039(9) 0.0027(9)
C7 0.0236(12) 0.0223(13) 0.0233(13) 0.0031(10) -0.0022(10) 0.0017(10)
C8 0.0258(12) 0.0182(12) 0.0253(13) -0.0011(10) 0.0036(10) 0.0024(10)
I1 0.02308(9) 0.01790(9) 0.04247(11) 0.00631(7) -0.00044(7) 0.00586(6)
P1 0.0184(3) 0.0193(3) 0.0179(3) 0.0017(2) 0.0060(2) 0.0011(2)
C1A 0.0307(14) 0.0251(13) 0.0196(12) 0.0054(10) 0.0028(10) 0.0014(11)
C1B 0.057(2) 0.055(2) 0.0275(16) 0.0165(15) 0.0136(15) 0.0031(17)
C1C 0.0226(13) 0.0376(16) 0.0289(14) 0.0037(12) 0.0072(11) -0.0064(11)
C1D 0.0341(15) 0.0326(16) 0.0350(16) 0.0030(12) 0.0014(12) -0.0137(13)
C1E 0.0340(15) 0.0303(15) 0.0263(13) -0.0024(11) 0.0148(11) 0.0095(12)
C1F 0.0438(17) 0.0275(15) 0.0301(15) -0.0094(12) 0.0078(13) 0.0072(13)

_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 1.997(3) 3_656 ?
Pt1 C1 1.997(3) . ?
Pt1 P1 2.2981(7) 3_656 ?
Pt1 P1 2.2981(7) . ?
C1 C2 1.178(4) . ?
C2 C3 1.465(3) . ?
C3 C4 1.398(3) . ?
C3 C8 1.404(4) . ?
C4 C5 1.392(3) . ?
C5 C6 1.380(4) . ?
C6 C7 1.389(4) . ?
C6 I1 2.100(2) . ?
C7 C8 1.383(4) . ?
P1 C1E 1.821(3) . ?
P1 C1C 1.822(3) . ?
P1 C1A 1.826(3) . ?
C1A C1B 1.527(4) . ?
C1C C1D 1.529(4) . ?
C1E C1F 1.529(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
C1 Pt1 C1 180.00(14) 3_656 . ?
C1 Pt1 P1 92.16(7) 3_656 3_656 ?
C1 Pt1 P1 87.84(7) . 3_656 ?
C1 Pt1 P1 87.84(7) 3_656 . ?
C1 Pt1 P1 92.16(7) . . ?
P1 Pt1 P1 180.0 3_656 . ?
C2 C1 Pt1 179.2(2) . . ?
C1 C2 C3 176.6(3) . . ?
C4 C3 C8 118.0(2) . . ?
C4 C3 C2 121.6(2) . . ?
C8 C3 C2 120.4(2) . . ?
C5 C4 C3 121.1(2) . . ?
C6 C5 C4 119.6(2) . . ?
C5 C6 C7 120.6(2) . . ?
C5 C6 I1 122.25(19) . . ?
C7 C6 I1 117.05(19) . . ?
C8 C7 C6 119.6(2) . . ?
C7 C8 C3 121.1(2) . . ?
C1E P1 C1C 104.30(14) . . ?
C1E P1 C1A 105.15(13) . . ?
C1C P1 C1A 104.97(13) . . ?
C1E P1 Pt1 114.07(10) . . ?
C1C P1 Pt1 111.40(9) . . ?
C1A P1 Pt1 115.89(9) . . ?
C1B C1A P1 116.7(2) . . ?
C1D C1C P1 112.5(2) . . ?
C1F C1E P1 113.38(19) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.361
_refine_diff_density_min         -1.096
_refine_diff_density_rms         0.082

###END