# Supplementary Material (ESI) for ChemComm
# This journal is © The Royal Society of Chemistry 2000
# CCDC Number: 182/1815
 
data_eb01 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C46 H66 Cl F5 P2 Pt' 
_chemical_formula_weight          1006.47 
 
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' 
 'F'  'F'   0.0171   0.0103 
 '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' 
 '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    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                    24.8121(3) 
_cell_length_b                    10.5438(2) 
_cell_length_c                    18.0730(4) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  104.6070(10) 
_cell_angle_gamma                 90.00 
_cell_volume                      4575.32(14) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        plates 
_exptl_crystal_colour             colorless
_exptl_crystal_size_max           0.30 
_exptl_crystal_size_mid           0.20 
_exptl_crystal_size_min           0.10 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.461 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              2048 
_exptl_absorpt_coefficient_mu     3.246 
_exptl_absorpt_correction_type    'SCALEPACK'
_exptl_absorpt_correction_T_min   0.4426 
_exptl_absorpt_correction_T_max   0.7373 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       173(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus rotating anode' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'NONIUS KappaCCD'
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             17699 
_diffrn_reflns_av_R_equivalents   0.0549 
_diffrn_reflns_av_sigmaI/netI     0.0956 
_diffrn_reflns_limit_h_min        -31 
_diffrn_reflns_limit_h_max        32 
_diffrn_reflns_limit_k_min        -12 
_diffrn_reflns_limit_k_max        13 
_diffrn_reflns_limit_l_min        -23 
_diffrn_reflns_limit_l_max        23 
_diffrn_reflns_theta_min          2.11 
_diffrn_reflns_theta_max          27.51 
_reflns_number_total              10322 
_reflns_number_gt                 7022 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        Collect
_computing_cell_refinement        Collect
_computing_data_reduction         DENZO
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   'SHELXL-97 (Sheldrick, 1997)' 
 
_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^)+(0.0287P)^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     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          10322 
_refine_ls_number_parameters      496 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0860 
_refine_ls_R_factor_gt            0.0404 
_refine_ls_wR_factor_ref          0.0796 
_refine_ls_wR_factor_gt           0.0695 
_refine_ls_goodness_of_fit_ref    0.998 
_refine_ls_restrained_S_all       0.998 
_refine_ls_shift/su_max           0.031 
_refine_ls_shift/su_mean          0.003 
 
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 0.248597(7) 0.963829(16) 0.240420(8) 0.02153(6) Uani 1 1 d . . . 
P1 P 0.22358(5) 1.06782(11) 0.12403(6) 0.0228(3) Uani 1 1 d . . . 
Cl1 Cl 0.24292(5) 0.76817(10) 0.17347(6) 0.0303(3) Uani 1 1 d . . . 
C1' C 0.17205(19) 0.9805(4) 0.0528(2) 0.0262(10) Uani 1 1 d . . . 
H1'A H 0.1618 1.0307 0.0050 0.031 Uiso 1 1 calc R . . 
H1'B H 0.1887 0.8999 0.0413 0.031 Uiso 1 1 calc R . . 
C1 C 0.28229(19) 1.0909(4) 0.0819(2) 0.0273(10) Uani 1 1 d . . . 
H1A H 0.2680 1.1184 0.0282 0.033 Uiso 1 1 calc R . . 
H1B H 0.3061 1.1598 0.1098 0.033 Uiso 1 1 calc R . . 
P2 P 0.27405(5) 0.85373(11) 0.35427(6) 0.0238(3) Uani 1 1 d . . . 
C2' C 0.11905(19) 0.9511(4) 0.0792(2) 0.0285(11) Uani 1 1 d . . . 
H2'A H 0.1301 0.9229 0.1332 0.034 Uiso 1 1 calc R . . 
H2'B H 0.0973 1.0303 0.0772 0.034 Uiso 1 1 calc R . . 
C2 C 0.31752(19) 0.9730(4) 0.0838(2) 0.0310(11) Uani 1 1 d . . . 
H2A H 0.3290 0.9414 0.1370 0.037 Uiso 1 1 calc R . . 
H2B H 0.2944 0.9065 0.0523 0.037 Uiso 1 1 calc R . . 
C3 C 0.3692(2) 0.9935(4) 0.0548(2) 0.0328(12) Uani 1 1 d . . . 
H3A H 0.3923 1.0608 0.0855 0.039 Uiso 1 1 calc R . . 
H3B H 0.3580 1.0227 0.0010 0.039 Uiso 1 1 calc R . . 
C3' C 0.08200(19) 0.8507(4) 0.0323(2) 0.0311(11) Uani 1 1 d . . . 
H3'A H 0.0704 0.8785 -0.0218 0.037 Uiso 1 1 calc R . . 
H3'B H 0.1033 0.7708 0.0343 0.037 Uiso 1 1 calc R . . 
C4 C 0.40376(19) 0.8736(5) 0.0593(2) 0.0324(11) Uani 1 1 d . . . 
H4A H 0.4128 0.8417 0.1126 0.039 Uiso 1 1 calc R . . 
H4B H 0.3811 0.8080 0.0263 0.039 Uiso 1 1 calc R . . 
C4' C 0.0311(2) 0.8269(5) 0.0612(3) 0.0379(12) Uani 1 1 d . . . 
H4'A H 0.0098 0.9070 0.0573 0.045 Uiso 1 1 calc R . . 
H4'B H 0.0435 0.8046 0.1161 0.045 Uiso 1 1 calc R . . 
C5' C -0.0078(2) 0.7237(5) 0.0206(3) 0.0495(15) Uani 1 1 d . . . 
H5'A H 0.0125 0.6420 0.0274 0.059 Uiso 1 1 calc R . . 
H5'B H -0.0187 0.7428 -0.0348 0.059 Uiso 1 1 calc R . . 
C5 C 0.45762(19) 0.8921(5) 0.0351(3) 0.0364(12) Uani 1 1 d . . . 
H5A H 0.4828 0.9463 0.0735 0.044 Uiso 1 1 calc R . . 
H5B H 0.4491 0.9382 -0.0142 0.044 Uiso 1 1 calc R . . 
C6' C -0.0602(2) 0.7090(6) 0.0489(3) 0.0603(18) Uani 1 1 d . . . 
H6'A H -0.0839 0.6425 0.0181 0.072 Uiso 1 1 calc R . . 
H6'B H -0.0813 0.7896 0.0398 0.072 Uiso 1 1 calc R . . 
C6 C 0.4880(2) 0.7703(5) 0.0263(3) 0.0476(14) Uani 1 1 d . . . 
H6A H 0.4661 0.7246 -0.0193 0.057 Uiso 1 1 calc R . . 
H6B H 0.5243 0.7926 0.0164 0.057 Uiso 1 1 calc R . . 
C7' C -0.0499(2) 0.6742(6) 0.1337(3) 0.0515(15) Uani 1 1 d . . . 
H7'A H -0.0241 0.7371 0.1646 0.062 Uiso 1 1 calc R . . 
H7'B H -0.0856 0.6794 0.1487 0.062 Uiso 1 1 calc R . . 
C7 C 0.4984(2) 0.6812(5) 0.0937(3) 0.0458(14) Uani 1 1 d . . . 
H7A H 0.5160 0.6030 0.0806 0.055 Uiso 1 1 calc R . . 
H7B H 0.4621 0.6571 0.1030 0.055 Uiso 1 1 calc R . . 
C8' C -0.0257(2) 0.5436(5) 0.1520(3) 0.0507(15) Uani 1 1 d . . . 
H8'A H 0.0110 0.5402 0.1398 0.061 Uiso 1 1 calc R . . 
H8'B H -0.0504 0.4813 0.1189 0.061 Uiso 1 1 calc R . . 
C8 C 0.5350(2) 0.7354(5) 0.1670(3) 0.0387(12) Uani 1 1 d . . . 
H8A H 0.5173 0.8132 0.1804 0.046 Uiso 1 1 calc R . . 
H8B H 0.5712 0.7600 0.1576 0.046 Uiso 1 1 calc R . . 
C9' C -0.0183(3) 0.5046(5) 0.2364(3) 0.0534(16) Uani 1 1 d . . . 
H9'A H -0.0553 0.5042 0.2478 0.064 Uiso 1 1 calc R . . 
H9'B H -0.0036 0.4169 0.2432 0.064 Uiso 1 1 calc R . . 
C9 C 0.5458(2) 0.6432(5) 0.2357(3) 0.0453(14) Uani 1 1 d . . . 
H9A H 0.5643 0.5663 0.2226 0.054 Uiso 1 1 calc R . . 
H9B H 0.5719 0.6841 0.2798 0.054 Uiso 1 1 calc R . . 
C10 C 0.4941(2) 0.6031(5) 0.2598(3) 0.0398(13) Uani 1 1 d . . . 
H10A H 0.4694 0.5569 0.2167 0.048 Uiso 1 1 calc R . . 
H10B H 0.5054 0.5427 0.3029 0.048 Uiso 1 1 calc R . . 
C10' C 0.0207(2) 0.5907(5) 0.2943(3) 0.0389(13) Uani 1 1 d . . . 
H10C H 0.0018 0.6730 0.2959 0.047 Uiso 1 1 calc R . . 
H10D H 0.0270 0.5518 0.3456 0.047 Uiso 1 1 calc R . . 
C11 C 0.4609(2) 0.7082(4) 0.2839(3) 0.0358(12) Uani 1 1 d . . . 
H11A H 0.4500 0.7698 0.2414 0.043 Uiso 1 1 calc R . . 
H11B H 0.4850 0.7532 0.3281 0.043 Uiso 1 1 calc R . . 
C11' C 0.0765(2) 0.6157(5) 0.2782(2) 0.0378(12) Uani 1 1 d . . . 
H11C H 0.0705 0.6663 0.2307 0.045 Uiso 1 1 calc R . . 
H11D H 0.0928 0.5334 0.2686 0.045 Uiso 1 1 calc R . . 
C12 C 0.40874(19) 0.6637(4) 0.3057(2) 0.0309(11) Uani 1 1 d . . . 
H12A H 0.3857 0.6139 0.2628 0.037 Uiso 1 1 calc R . . 
H12B H 0.4197 0.6066 0.3504 0.037 Uiso 1 1 calc R . . 
C12' C 0.11842(19) 0.6840(5) 0.3404(2) 0.0328(12) Uani 1 1 d . . . 
H12C H 0.1300 0.6274 0.3853 0.039 Uiso 1 1 calc R . . 
H12D H 0.1005 0.7597 0.3563 0.039 Uiso 1 1 calc R . . 
C13' C 0.17007(19) 0.7255(4) 0.3152(2) 0.0321(11) Uani 1 1 d . . . 
H13A H 0.1858 0.6514 0.2943 0.039 Uiso 1 1 calc R . . 
H13B H 0.1592 0.7893 0.2740 0.039 Uiso 1 1 calc R . . 
C13 C 0.37394(19) 0.7707(4) 0.3247(3) 0.0320(11) Uani 1 1 d . . . 
H13C H 0.3624 0.8270 0.2796 0.038 Uiso 1 1 calc R . . 
H13D H 0.3972 0.8213 0.3670 0.038 Uiso 1 1 calc R . . 
C14' C 0.21451(19) 0.7819(4) 0.3811(2) 0.0282(11) Uani 1 1 d . . . 
H14A H 0.2285 0.7142 0.4190 0.034 Uiso 1 1 calc R . . 
H14B H 0.1968 0.8473 0.4065 0.034 Uiso 1 1 calc R . . 
C14 C 0.32200(19) 0.7260(4) 0.3478(2) 0.0271(11) Uani 1 1 d . . . 
H14C H 0.3336 0.6830 0.3981 0.033 Uiso 1 1 calc R . . 
H14D H 0.3023 0.6630 0.3100 0.033 Uiso 1 1 calc R . . 
C21 C 0.25187(17) 1.1293(4) 0.2957(2) 0.0222(9) Uani 1 1 d . . . 
F22 F 0.17683(11) 1.0753(2) 0.34815(15) 0.0403(7) Uani 1 1 d . . . 
C22 C 0.21489(19) 1.1611(4) 0.3389(2) 0.0279(11) Uani 1 1 d . . . 
C23 C 0.2137(2) 1.2783(4) 0.3718(2) 0.0293(11) Uani 1 1 d . . . 
F23 F 0.17663(13) 1.3037(3) 0.41268(16) 0.0500(8) Uani 1 1 d . . . 
F24 F 0.25044(13) 1.4839(2) 0.39645(15) 0.0430(7) Uani 1 1 d . . . 
C24 C 0.2513(2) 1.3695(4) 0.3636(2) 0.0318(11) Uani 1 1 d . . . 
C25' C 0.2894(2) 1.3422(4) 0.3235(3) 0.0312(11) Uani 1 1 d . . . 
F26 F 0.32726(11) 1.2047(2) 0.25002(15) 0.0402(7) Uani 1 1 d . . . 
C26' C 0.28857(19) 1.2250(4) 0.2903(2) 0.0267(11) Uani 1 1 d . . . 
C31' C 0.31045(19) 0.9378(4) 0.4407(2) 0.0262(10) Uani 1 1 d . . . 
C31 C 0.19322(19) 1.2240(4) 0.1258(2) 0.0251(10) Uani 1 1 d . . . 
C32' C 0.3498(2) 1.0297(5) 0.4366(3) 0.0348(11) Uani 1 1 d . . . 
H32A H 0.3567 1.0503 0.3886 0.042 Uiso 1 1 calc R . . 
C32 C 0.1501(2) 1.2389(4) 0.1617(2) 0.0311(11) Uani 1 1 d . . . 
H32B H 0.1374 1.1674 0.1846 0.037 Uiso 1 1 calc R . . 
C33 C 0.1254(2) 1.3560(5) 0.1648(3) 0.0368(12) Uani 1 1 d . . . 
H33A H 0.0949 1.3636 0.1874 0.044 Uiso 1 1 calc R . . 
C33' C 0.3789(2) 1.0912(5) 0.5020(3) 0.0440(13) Uani 1 1 d . . . 
H33B H 0.4063 1.1523 0.4985 0.053 Uiso 1 1 calc R . . 
C34 C 0.1451(2) 1.4611(5) 0.1352(3) 0.0422(13) Uani 1 1 d . . . 
H34A H 0.1288 1.5418 0.1384 0.051 Uiso 1 1 calc R . . 
C34' C 0.3691(2) 1.0660(5) 0.5723(3) 0.0483(15) Uani 1 1 d . . . 
H34B H 0.3887 1.1104 0.6166 0.058 Uiso 1 1 calc R . . 
C35' C 0.3304(2) 0.9756(5) 0.5769(3) 0.0399(13) Uani 1 1 d . . . 
H35A H 0.3234 0.9568 0.6251 0.048 Uiso 1 1 calc R . . 
C35 C 0.1886(2) 1.4492(5) 0.1005(3) 0.0410(13) Uani 1 1 d . . . 
H35B H 0.2023 1.5221 0.0804 0.049 Uiso 1 1 calc R . . 
F35 F 0.32708(13) 1.4305(3) 0.31616(17) 0.0525(8) Uani 1 1 d . . . 
C36 C 0.2121(2) 1.3319(4) 0.0949(2) 0.0329(11) Uani 1 1 d . . . 
H36A H 0.2413 1.3245 0.0698 0.039 Uiso 1 1 calc R . . 
C36' C 0.3011(2) 0.9107(4) 0.5118(2) 0.0309(11) Uani 1 1 d . . . 
H36B H 0.2747 0.8478 0.5161 0.037 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 0.02385(10) 0.01776(9) 0.02468(9) -0.00112(8) 0.00926(7) -0.00093(9) 
P1 0.0231(6) 0.0230(7) 0.0240(5) -0.0008(5) 0.0092(5) -0.0008(5) 
Cl1 0.0435(7) 0.0204(6) 0.0289(6) -0.0022(5) 0.0127(5) 0.0003(5) 
C1' 0.029(3) 0.030(3) 0.022(2) -0.001(2) 0.0117(19) -0.005(2) 
C1 0.031(3) 0.027(3) 0.026(2) 0.000(2) 0.010(2) -0.002(2) 
P2 0.0257(7) 0.0200(6) 0.0268(6) 0.0000(5) 0.0086(5) -0.0013(5) 
C2' 0.034(3) 0.030(3) 0.023(2) -0.003(2) 0.0104(19) -0.007(2) 
C2 0.032(3) 0.028(3) 0.037(2) 0.003(2) 0.016(2) 0.002(2) 
C3 0.028(3) 0.041(3) 0.031(2) 0.002(2) 0.010(2) 0.001(2) 
C3' 0.029(3) 0.038(3) 0.027(2) -0.003(2) 0.009(2) -0.007(2) 
C4 0.029(3) 0.042(3) 0.029(2) 0.005(2) 0.012(2) 0.003(2) 
C4' 0.033(3) 0.047(3) 0.035(3) 0.001(2) 0.012(2) -0.010(3) 
C5' 0.049(4) 0.062(4) 0.036(3) -0.001(3) 0.008(3) -0.023(3) 
C5 0.030(3) 0.048(3) 0.034(3) 0.002(2) 0.012(2) 0.002(3) 
C6' 0.035(4) 0.095(5) 0.049(3) 0.022(3) 0.006(3) -0.023(3) 
C6 0.051(4) 0.060(4) 0.037(3) 0.001(3) 0.019(3) 0.009(3) 
C7' 0.030(3) 0.065(4) 0.058(3) 0.016(3) 0.008(3) -0.009(3) 
C7 0.044(4) 0.044(3) 0.052(3) -0.010(3) 0.017(3) 0.006(3) 
C8' 0.048(4) 0.051(4) 0.047(3) -0.005(3) 0.001(3) -0.023(3) 
C8 0.028(3) 0.044(3) 0.044(3) 0.005(2) 0.010(2) 0.001(3) 
C9' 0.047(4) 0.057(4) 0.053(3) 0.009(3) 0.005(3) -0.016(3) 
C9 0.035(3) 0.056(4) 0.049(3) 0.017(3) 0.019(3) 0.014(3) 
C10 0.043(3) 0.036(3) 0.047(3) 0.009(2) 0.023(3) 0.006(3) 
C10' 0.031(3) 0.050(3) 0.035(3) 0.006(2) 0.007(2) -0.009(3) 
C11 0.035(3) 0.034(3) 0.041(3) 0.006(2) 0.015(2) 0.003(2) 
C11' 0.038(3) 0.046(3) 0.030(2) -0.002(2) 0.010(2) -0.006(3) 
C12 0.030(3) 0.030(3) 0.034(2) -0.002(2) 0.010(2) -0.003(2) 
C12' 0.029(3) 0.042(3) 0.030(2) 0.002(2) 0.012(2) -0.006(2) 
C13' 0.031(3) 0.037(3) 0.030(2) 0.003(2) 0.011(2) -0.005(2) 
C13 0.029(3) 0.033(3) 0.035(3) 0.002(2) 0.010(2) 0.002(2) 
C14' 0.028(3) 0.029(3) 0.028(2) -0.002(2) 0.008(2) -0.003(2) 
C14 0.032(3) 0.020(2) 0.031(2) 0.0013(19) 0.010(2) 0.002(2) 
C21 0.017(2) 0.022(2) 0.025(2) 0.0023(19) 0.0000(18) -0.004(2) 
F22 0.0400(18) 0.0332(16) 0.0580(17) -0.0115(13) 0.0317(15) -0.0128(14) 
C22 0.031(3) 0.025(3) 0.029(2) -0.004(2) 0.010(2) -0.007(2) 
C23 0.037(3) 0.027(3) 0.028(2) -0.007(2) 0.017(2) 0.003(2) 
F23 0.057(2) 0.0435(18) 0.0633(19) -0.0219(15) 0.0403(17) -0.0046(16) 
F24 0.062(2) 0.0250(15) 0.0441(15) -0.0130(12) 0.0166(15) -0.0044(15) 
C24 0.044(3) 0.021(3) 0.030(2) -0.006(2) 0.008(2) 0.000(2) 
C25' 0.037(3) 0.021(3) 0.038(3) -0.001(2) 0.014(2) -0.010(2) 
F26 0.0376(17) 0.0352(16) 0.0559(17) -0.0131(14) 0.0268(14) -0.0132(14) 
C26' 0.029(3) 0.031(3) 0.025(2) -0.003(2) 0.014(2) 0.001(2) 
C31' 0.026(3) 0.022(3) 0.029(2) -0.0030(19) 0.006(2) 0.004(2) 
C31 0.027(3) 0.024(3) 0.022(2) 0.0016(19) 0.0027(19) 0.004(2) 
C32' 0.034(3) 0.035(3) 0.037(3) 0.003(2) 0.012(2) -0.001(3) 
C32 0.033(3) 0.032(3) 0.030(2) -0.001(2) 0.010(2) -0.001(2) 
C33 0.037(3) 0.034(3) 0.041(3) -0.004(2) 0.013(2) 0.007(3) 
C33' 0.039(3) 0.038(3) 0.050(3) -0.006(3) 0.003(3) -0.012(3) 
C34 0.053(4) 0.027(3) 0.047(3) -0.003(3) 0.014(3) 0.013(3) 
C34' 0.044(4) 0.054(4) 0.041(3) -0.018(3) 0.000(3) 0.000(3) 
C35' 0.039(3) 0.049(3) 0.030(2) -0.007(2) 0.007(2) 0.005(3) 
C35 0.053(4) 0.024(3) 0.048(3) 0.003(2) 0.016(3) 0.002(3) 
F35 0.057(2) 0.0325(17) 0.077(2) -0.0156(15) 0.0325(18) -0.0201(16) 
C36 0.035(3) 0.027(3) 0.035(3) 0.003(2) 0.008(2) -0.001(2) 
C36' 0.031(3) 0.032(3) 0.030(2) 0.001(2) 0.009(2) 0.001(2) 
 
_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 C21 2.002(4) . ? 
Pt1 P2 2.3075(11) . ? 
Pt1 P1 2.3139(11) . ? 
Pt1 Cl1 2.3778(11) . ? 
P1 C31 1.815(4) . ? 
P1 C1' 1.820(4) . ? 
P1 C1 1.822(4) . ? 
C1' C2' 1.540(5) . ? 
C1 C2 1.515(6) . ? 
P2 C14 1.820(4) . ? 
P2 C31' 1.825(4) . ? 
P2 C14' 1.831(4) . ? 
C2' C3' 1.514(6) . ? 
C2 C3 1.518(6) . ? 
C3 C4 1.518(6) . ? 
C3' C4' 1.504(6) . ? 
C4 C5 1.520(6) . ? 
C4' C5' 1.516(6) . ? 
C5' C6' 1.521(6) . ? 
C5 C6 1.518(7) . ? 
C6' C7' 1.534(6) . ? 
C6 C7 1.509(7) . ? 
C7' C8' 1.505(7) . ? 
C7 C8 1.515(7) . ? 
C8' C9' 1.545(7) . ? 
C8 C9 1.547(6) . ? 
C9' C10' 1.531(7) . ? 
C9 C10 1.515(6) . ? 
C10 C11 1.510(6) . ? 
C10' C11' 1.508(6) . ? 
C11 C12 1.518(6) . ? 
C11' C12' 1.508(6) . ? 
C12 C13 1.513(6) . ? 
C12' C13' 1.528(6) . ? 
C13' C14' 1.525(6) . ? 
C13 C14 1.526(6) . ? 
C21 C22 1.388(5) . ? 
C21 C26' 1.379(6) . ? 
F22 C22 1.349(5) . ? 
C22 C23 1.375(6) . ? 
C23 F23 1.343(4) . ? 
C23 C24 1.374(6) . ? 
F24 C24 1.346(5) . ? 
C24 C25' 1.361(6) . ? 
C25' F35 1.349(5) . ? 
C25' C26' 1.371(6) . ? 
F26 C26' 1.360(4) . ? 
C31' C32' 1.391(6) . ? 
C31' C36' 1.392(5) . ? 
C31 C32 1.393(6) . ? 
C31 C36 1.398(6) . ? 
C32' C33' 1.382(7) . ? 
C32 C33 1.386(6) . ? 
C33 C34 1.372(6) . ? 
C33' C34' 1.378(6) . ? 
C34 C35 1.383(6) . ? 
C34' C35' 1.369(7) . ? 
C35' C36' 1.396(6) . ? 
C35 C36 1.382(6) . ? 
 
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
C21 Pt1 P2 91.51(12) . . ? 
C21 Pt1 P1 90.47(12) . . ? 
P2 Pt1 P1 177.99(4) . . ? 
C21 Pt1 Cl1 178.89(13) . . ? 
P2 Pt1 Cl1 89.14(4) . . ? 
P1 Pt1 Cl1 88.89(4) . . ? 
C31 P1 C1' 104.5(2) . . ? 
C31 P1 C1 105.4(2) . . ? 
C1' P1 C1 105.38(19) . . ? 
C31 P1 Pt1 115.57(13) . . ? 
C1' P1 Pt1 112.54(14) . . ? 
C1 P1 Pt1 112.55(15) . . ? 
C2' C1' P1 112.6(3) . . ? 
C2 C1 P1 113.5(3) . . ? 
C14 P2 C31' 102.9(2) . . ? 
C14 P2 C14' 107.2(2) . . ? 
C31' P2 C14' 103.43(19) . . ? 
C14 P2 Pt1 110.59(14) . . ? 
C31' P2 Pt1 118.96(14) . . ? 
C14' P2 Pt1 112.74(15) . . ? 
C3' C2' C1' 114.3(3) . . ? 
C3 C2 C1 114.1(4) . . ? 
C2 C3 C4 112.2(4) . . ? 
C4' C3' C2' 111.5(3) . . ? 
C5 C4 C3 113.7(4) . . ? 
C3' C4' C5' 116.1(4) . . ? 
C4' C5' C6' 113.9(4) . . ? 
C4 C5 C6 114.6(4) . . ? 
C5' C6' C7' 114.7(5) . . ? 
C7 C6 C5 115.5(4) . . ? 
C8' C7' C6' 113.3(5) . . ? 
C6 C7 C8 114.4(4) . . ? 
C7' C8' C9' 113.7(5) . . ? 
C7 C8 C9 114.1(4) . . ? 
C10' C9' C8' 114.4(4) . . ? 
C10 C9 C8 114.7(4) . . ? 
C11 C10 C9 116.2(4) . . ? 
C11' C10' C9' 115.2(4) . . ? 
C10 C11 C12 114.2(4) . . ? 
C10' C11' C12' 115.7(4) . . ? 
C13 C12 C11 113.6(4) . . ? 
C11' C12' C13' 112.8(3) . . ? 
C14' C13' C12' 112.0(3) . . ? 
C12 C13 C14 113.7(4) . . ? 
C13' C14' P2 115.3(3) . . ? 
C13 C14 P2 113.5(3) . . ? 
C22 C21 C26' 113.9(4) . . ? 
C22 C21 Pt1 122.8(3) . . ? 
C26' C21 Pt1 123.2(3) . . ? 
F22 C22 C23 117.2(4) . . ? 
F22 C22 C21 119.4(4) . . ? 
C23 C22 C21 123.4(4) . . ? 
F23 C23 C22 120.7(4) . . ? 
F23 C23 C24 119.8(4) . . ? 
C22 C23 C24 119.6(4) . . ? 
F24 C24 C25' 121.0(4) . . ? 
F24 C24 C23 119.6(4) . . ? 
C25' C24 C23 119.4(4) . . ? 
F35 C25' C26' 120.9(4) . . ? 
F35 C25' C24 119.9(4) . . ? 
C26' C25' C24 119.2(4) . . ? 
F26 C26' C25' 116.1(4) . . ? 
F26 C26' C21 119.4(4) . . ? 
C25' C26' C21 124.5(4) . . ? 
C32' C31' C36' 118.3(4) . . ? 
C32' C31' P2 119.7(3) . . ? 
C36' C31' P2 122.0(3) . . ? 
C32 C31 C36 117.9(4) . . ? 
C32 C31 P1 118.7(3) . . ? 
C36 C31 P1 123.3(3) . . ? 
C33' C32' C31' 120.3(4) . . ? 
C33 C32 C31 121.2(4) . . ? 
C34 C33 C32 119.9(4) . . ? 
C34' C33' C32' 121.5(5) . . ? 
C33 C34 C35 119.9(5) . . ? 
C33' C34' C35' 118.7(5) . . ? 
C34' C35' C36' 120.9(4) . . ? 
C36 C35 C34 120.4(5) . . ? 
C35 C36 C31 120.6(4) . . ? 
C31' C36' C35' 120.4(4) . . ? 
 
_diffrn_measured_fraction_theta_max    0.981 
_diffrn_reflns_theta_full              27.51 
_diffrn_measured_fraction_theta_full   0.981 
_refine_diff_density_max    2.621 
_refine_diff_density_min   -1.408 
_refine_diff_density_rms    0.136 

----------
X-Sun-Data-Type: default
X-Sun-Data-Description: default
X-Sun-Data-Name: 182_1815_5b
X-Sun-Charset: us-ascii
X-Sun-Content-Lines: 548

 
data_eb02_2

_journal_coden_Cambridge         182 
_journal_volume                  ?                  
_journal_page_first              2261  
_journal_year                    2000


loop_
_publ_author_name
'E.B.Bauer'
'J.Ruwwe'
'Martin-Alvarez,J.M.'
'T.B.Peters'
'J.C.Bohling'
'F.A.Hampel'
'S.Szafert'
'T.Lis'
'J.A.Gladysz'



_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C44 H48 Cl F5 P2 Pt' 
_chemical_formula_weight          964.30 

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' 
'F'  'F'   0.0171   0.0103 
'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' 
'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    C2/c

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' 
'-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                    31.7963(7) 
_cell_length_b                    10.7342(3) 
_cell_length_c                    24.9213(6) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  102.2800(10) 
_cell_angle_gamma                 90.00 
_cell_volume                      8311.2(4) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 

_exptl_crystal_description        'thin plates' 
_exptl_crystal_colour             colorless
_exptl_crystal_size_max           0.20 
_exptl_crystal_size_mid           0.20 
_exptl_crystal_size_min           0.10 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.541 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              3856 
_exptl_absorpt_coefficient_mu     3.570 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   0.5354 
_exptl_absorpt_correction_T_max   0.7166 
_exptl_absorpt_process_details    ? 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       173(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus rotating anode' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Nonius KappaCCD' 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  9
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             15944 
_diffrn_reflns_av_R_equivalents   0.0683 
_diffrn_reflns_av_sigmaI/netI     0.1243 
_diffrn_reflns_limit_h_min        -41 
_diffrn_reflns_limit_h_max        41 
_diffrn_reflns_limit_k_min        -12 
_diffrn_reflns_limit_k_max        13 
_diffrn_reflns_limit_l_min        -32 
_diffrn_reflns_limit_l_max        32 
_diffrn_reflns_theta_min          1.31 
_diffrn_reflns_theta_max          27.50 
_reflns_number_total              9273 
_reflns_number_gt                 4884 
_reflns_threshold_expression      >2sigma(I) 

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

_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^)+(0.0504P)^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     'riding model'
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          9273 
_refine_ls_number_parameters      486 
_refine_ls_number_restraints      44 
_refine_ls_R_factor_all           0.1207 
_refine_ls_R_factor_gt            0.0435 
_refine_ls_wR_factor_ref          0.1278 
_refine_ls_wR_factor_gt           0.0913 
_refine_ls_goodness_of_fit_ref    0.998 
_refine_ls_restrained_S_all       1.020 
_refine_ls_shift/su_max           0.199 
_refine_ls_shift/su_mean          0.009 

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 0.128559(8) 0.49930(3) 0.184485(10) 0.02422(10) Uani 1 1 d . . . 
P1 P 0.07104(6) 0.63048(19) 0.15372(8) 0.0252(5) Uani 1 1 d D . . 
Cl1 Cl 0.16949(7) 0.67422(19) 0.22161(9) 0.0426(5) Uani 1 1 d . . . 
C1 C 0.0641(2) 0.7530(7) 0.2025(3) 0.0303(19) Uani 1 1 d D . . 
H1A H 0.0863 0.8179 0.2027 0.036 Uiso 1 1 calc R . . 
H1B H 0.0356 0.7924 0.1895 0.036 Uiso 1 1 calc R . . 
P2 P 0.18989(6) 0.37998(19) 0.20545(8) 0.0278(5) Uani 1 1 d D . . 
C2 C 0.0674(3) 0.7065(7) 0.2612(3) 0.038(2) Uani 1 1 d D . . 
H2A H 0.0412 0.6575 0.2627 0.045 Uiso 1 1 calc R . . 
H2B H 0.0924 0.6499 0.2710 0.045 Uiso 1 1 calc R . . 
C3 C 0.0720(3) 0.8090(8) 0.3033(3) 0.042(2) Uani 1 1 d D . . 
H3A H 0.0447 0.8562 0.2981 0.051 Uiso 1 1 calc R . . 
H3B H 0.0949 0.8671 0.2977 0.051 Uiso 1 1 calc R . . 
C4 C 0.0832(3) 0.7587(8) 0.3612(3) 0.047(2) Uani 1 1 d D . . 
H4A H 0.0597 0.7025 0.3664 0.056 Uiso 1 1 calc R . . 
H4B H 0.1096 0.7077 0.3650 0.056 Uiso 1 1 calc R . . 
C5 C 0.0904(3) 0.8522(8) 0.4063(3) 0.047(2) Uani 1 1 d D . . 
H5A H 0.0631 0.8979 0.4049 0.056 Uiso 1 1 calc R . . 
H5B H 0.1119 0.9133 0.3994 0.056 Uiso 1 1 calc R . . 
C6 C 0.1054(3) 0.8001(10) 0.4633(3) 0.059(3) Uani 1 1 d D . . 
H6A H 0.0856 0.7327 0.4691 0.071 Uiso 1 1 calc R . . 
H6B H 0.1040 0.8665 0.4904 0.071 Uiso 1 1 calc R . . 
C7 C 0.1512(4) 0.7488(15) 0.4733(4) 0.135(7) Uani 1 1 d D . . 
H7A H 0.1640 0.7861 0.4441 0.162 Uiso 1 1 calc R . . 
H7B H 0.1663 0.7881 0.5080 0.162 Uiso 1 1 calc R . . 
C8 C 0.1652(6) 0.6263(15) 0.4770(7) 0.205(11) Uani 1 1 d D . . 
H8A H 0.1499 0.5857 0.4427 0.246 Uiso 1 1 calc R . . 
H8B H 0.1534 0.5888 0.5070 0.246 Uiso 1 1 calc R . . 
C9 C 0.2096(4) 0.5831(17) 0.4856(6) 0.121(6) Uani 1 1 d D . . 
H9A H 0.2177 0.5156 0.5111 0.146 Uiso 1 1 d R . . 
H9B H 0.2239 0.6564 0.5025 0.146 Uiso 1 1 d R . . 
C10 C 0.2265(8) 0.593(2) 0.4415(7) 0.112(9) Uani 0.54(2) 1 d PD . . 
H10A H 0.2545 0.5546 0.4499 0.135 Uiso 0.54(2) 1 d PR . . 
H10B H 0.2268 0.6643 0.4185 0.135 Uiso 0.54(2) 1 d PR . . 
C10' C 0.2103(9) 0.456(2) 0.4715(9) 0.112(9) Uani 0.46 1 d PD . . 
H10C H 0.1971 0.4144 0.4977 0.135 Uiso 0.46(2) 1 d PR . . 
H10D H 0.2401 0.4329 0.4802 0.135 Uiso 0.46(2) 1 d PR . . 
C11 C 0.2092(8) 0.5560(17) 0.3863(9) 0.082(6) Uani 0.432(19) 1 d PD . . 
H11A H 0.1826 0.5948 0.3689 0.098 Uiso 0.432(19) 1 d PR . . 
H11B H 0.2047 0.4929 0.4117 0.098 Uiso 0.432(19) 1 d PR . . 
C11' C 0.1908(6) 0.422(2) 0.4173(6) 0.082(6) Uani 0.57 1 d PD . . 
H11C H 0.1615 0.4480 0.4051 0.098 Uiso 0.568(19) 1 d PR . . 
H11D H 0.1909 0.3327 0.4216 0.098 Uiso 0.568(19) 1 d PR . . 
C12 C 0.2142(3) 0.4324(10) 0.3744(4) 0.070(3) Uani 1 1 d D . . 
H12A H 0.2334 0.3683 0.3917 0.083 Uiso 1 1 d R . . 
H12B H 0.2314 0.5012 0.3671 0.083 Uiso 1 1 d R . . 
C13 C 0.1914(3) 0.3881(9) 0.3199(3) 0.051(2) Uani 1 1 d D . . 
H13A H 0.1655 0.4402 0.3074 0.061 Uiso 1 1 calc R . . 
H13B H 0.1817 0.3015 0.3235 0.061 Uiso 1 1 calc R . . 
C14 C 0.2183(2) 0.3912(8) 0.2768(3) 0.037(2) Uani 1 1 d D . . 
H14A H 0.2392 0.3219 0.2844 0.044 Uiso 1 1 calc R . . 
H14B H 0.2349 0.4698 0.2813 0.044 Uiso 1 1 calc R . . 
C21 C 0.0922(2) 0.3497(7) 0.1603(3) 0.0282(18) Uani 1 1 d . . . 
F22 F 0.09815(15) 0.2830(4) 0.25197(19) 0.0473(13) Uani 1 1 d . . . 
C22 C 0.0813(3) 0.2683(8) 0.1979(3) 0.036(2) Uani 1 1 d . . . 
F23 F 0.04380(18) 0.0932(5) 0.2227(2) 0.0713(18) Uani 1 1 d . . . 
C23 C 0.0532(3) 0.1689(8) 0.1834(4) 0.049(3) Uani 1 1 d . . . 
F24 F 0.00555(17) 0.0563(5) 0.1148(3) 0.0704(17) Uani 1 1 d . . . 
C24 C 0.0343(3) 0.1510(8) 0.1289(4) 0.046(2) Uani 1 1 d . . . 
F25 F 0.02535(16) 0.2096(5) 0.0370(2) 0.0642(16) Uani 1 1 d . . . 
C25 C 0.0438(3) 0.2275(8) 0.0896(4) 0.044(2) Uani 1 1 d . . . 
F26 F 0.08077(15) 0.3969(4) 0.06592(18) 0.0426(12) Uani 1 1 d . . . 
C26 C 0.0729(2) 0.3225(7) 0.1065(3) 0.034(2) Uani 1 1 d . . . 
C31' C 0.1821(2) 0.2175(7) 0.1865(3) 0.0256(17) Uani 1 1 d . . . 
C31 C 0.0191(2) 0.5525(7) 0.1321(3) 0.0277(18) Uani 1 1 d . . . 
C32 C 0.0037(2) 0.4838(7) 0.1719(3) 0.0332(19) Uani 1 1 d . . . 
H32A H 0.0192 0.4837 0.2090 0.040 Uiso 1 1 calc R . . 
C32' C 0.1808(2) 0.1244(8) 0.2239(3) 0.036(2) Uani 1 1 d . . . 
H32B H 0.1873 0.1438 0.2620 0.043 Uiso 1 1 calc R . . 
C33 C -0.0341(3) 0.4160(8) 0.1570(4) 0.041(2) Uani 1 1 d . . . 
H33A H -0.0448 0.3714 0.1843 0.049 Uiso 1 1 calc R . . 
C33' C 0.1704(3) 0.0044(8) 0.2079(3) 0.0413(19) Uani 1 1 d . . . 
H33B H 0.1688 -0.0579 0.2345 0.050 Uiso 1 1 calc R . . 
C34 C -0.0565(3) 0.4127(8) 0.1028(4) 0.042(2) Uani 1 1 d . . . 
H34A H -0.0823 0.3656 0.0926 0.050 Uiso 1 1 calc R . . 
C34' C 0.1622(3) -0.0255(7) 0.1531(4) 0.043(2) Uani 1 1 d . . . 
H34B H 0.1550 -0.1086 0.1416 0.051 Uiso 1 1 calc R . . 
C35 C -0.0408(2) 0.4787(7) 0.0640(3) 0.038(2) Uani 1 1 d . . . 
H35A H -0.0554 0.4747 0.0266 0.046 Uiso 1 1 calc R . . 
C35' C 0.1645(3) 0.0667(9) 0.1146(4) 0.047(2) Uani 1 1 d . . . 
H35B H 0.1595 0.0460 0.0767 0.056 Uiso 1 1 calc R . . 
C36 C -0.0039(2) 0.5512(7) 0.0785(3) 0.0304(18) Uani 1 1 d . . . 
H36A H 0.0055 0.5998 0.0514 0.037 Uiso 1 1 calc R . . 
C36' C 0.1740(3) 0.1877(8) 0.1311(3) 0.038(2) Uani 1 1 d . . . 
H36B H 0.1750 0.2506 0.1046 0.045 Uiso 1 1 calc R . . 
C41 C 0.0795(2) 0.7158(7) 0.0943(3) 0.0278(18) Uani 1 1 d . . . 
C41' C 0.2307(2) 0.4280(7) 0.1691(3) 0.0291(18) Uani 1 1 d . . . 
C42 C 0.1117(2) 0.6785(7) 0.0670(3) 0.0336(19) Uani 1 1 d . . . 
H42A H 0.1285 0.6066 0.0788 0.040 Uiso 1 1 calc R . . 
C42' C 0.2675(3) 0.3555(8) 0.1732(3) 0.042(2) Uani 1 1 d . . . 
H42B H 0.2699 0.2789 0.1928 0.050 Uiso 1 1 calc R . . 
C43 C 0.1189(3) 0.7469(8) 0.0228(3) 0.044(2) Uani 1 1 d . . . 
H43A H 0.1410 0.7214 0.0047 0.053 Uiso 1 1 calc R . . 
C43' C 0.3004(3) 0.3944(10) 0.1491(4) 0.055(3) Uani 1 1 d . . . 
H43B H 0.3254 0.3444 0.1524 0.067 Uiso 1 1 calc R . . 
C44 C 0.0952(3) 0.8496(8) 0.0045(3) 0.045(2) Uani 1 1 d . . . 
H44A H 0.1008 0.8955 -0.0258 0.054 Uiso 1 1 calc R . . 
C44' C 0.2975(3) 0.5048(10) 0.1203(4) 0.052(2) Uani 1 1 d . . . 
H44B H 0.3205 0.5298 0.1037 0.062 Uiso 1 1 calc R . . 
C45 C 0.0631(3) 0.8867(8) 0.0300(3) 0.046(2) Uani 1 1 d . . . 
H45A H 0.0463 0.9580 0.0171 0.055 Uiso 1 1 calc R . . 
C45' C 0.2616(3) 0.5789(9) 0.1155(4) 0.051(3) Uani 1 1 d . . . 
H45B H 0.2590 0.6546 0.0953 0.061 Uiso 1 1 calc R . . 
C46 C 0.0552(2) 0.8202(7) 0.0745(3) 0.0340(19) Uani 1 1 d . . . 
H46A H 0.0328 0.8464 0.0918 0.041 Uiso 1 1 calc R . . 
C46' C 0.2290(3) 0.5392(8) 0.1412(4) 0.043(2) Uani 1 1 d . . . 
H46B H 0.2045 0.5912 0.1393 0.052 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 0.02306(15) 0.01840(15) 0.02848(15) -0.00124(16) -0.00064(10) 0.00001(16) 
P1 0.0253(11) 0.0211(11) 0.0278(11) -0.0006(9) 0.0026(9) 0.0024(9) 
Cl1 0.0333(12) 0.0244(11) 0.0630(15) -0.0092(10) -0.0053(10) -0.0033(9) 
C1 0.030(5) 0.025(5) 0.034(5) -0.001(4) 0.002(4) 0.001(4) 
P2 0.0240(11) 0.0229(11) 0.0327(11) -0.0010(9) -0.0024(9) 0.0014(9) 
C2 0.046(5) 0.032(5) 0.034(5) -0.002(4) 0.008(4) -0.008(4) 
C3 0.043(5) 0.045(6) 0.040(5) -0.013(4) 0.012(4) -0.011(4) 
C4 0.065(7) 0.039(6) 0.044(5) -0.012(4) 0.026(5) -0.018(5) 
C5 0.045(6) 0.046(6) 0.053(6) -0.007(5) 0.016(5) 0.001(5) 
C6 0.063(7) 0.065(7) 0.049(6) -0.007(5) 0.009(5) -0.004(6) 
C7 0.176(16) 0.188(18) 0.031(7) -0.022(9) 0.003(8) 0.098(14) 
C8 0.33(3) 0.125(17) 0.105(14) -0.047(12) -0.081(16) 0.054(19) 
C9 0.049(8) 0.183(17) 0.105(12) 0.023(11) -0.045(8) 0.036(10) 
C10 0.122(19) 0.14(2) 0.088(16) -0.010(13) 0.052(14) 0.047(15) 
C10' 0.122(19) 0.14(2) 0.088(16) -0.010(13) 0.052(14) 0.047(15) 
C11 0.060(11) 0.141(18) 0.039(9) -0.041(9) -0.004(7) -0.013(10) 
C11' 0.060(11) 0.141(18) 0.039(9) -0.041(9) -0.004(7) -0.013(10) 
C12 0.086(9) 0.058(7) 0.053(7) -0.023(6) -0.009(6) 0.028(6) 
C13 0.054(6) 0.064(7) 0.027(5) -0.013(4) -0.006(4) 0.011(5) 
C14 0.032(5) 0.041(5) 0.033(5) -0.007(4) -0.001(4) 0.003(4) 
C21 0.031(5) 0.022(4) 0.033(5) 0.002(4) 0.009(4) 0.000(4) 
F22 0.052(3) 0.045(3) 0.043(3) 0.011(2) 0.006(2) -0.005(2) 
C22 0.029(5) 0.031(5) 0.045(5) -0.007(4) 0.000(4) 0.002(4) 
F23 0.074(4) 0.045(4) 0.100(5) 0.019(3) 0.030(4) -0.014(3) 
C23 0.049(6) 0.020(5) 0.084(8) 0.015(5) 0.026(6) -0.005(4) 
F24 0.044(3) 0.037(3) 0.129(5) -0.025(3) 0.017(3) -0.017(3) 
C24 0.030(5) 0.024(5) 0.084(8) -0.006(5) 0.009(5) -0.005(4) 
F25 0.045(3) 0.072(4) 0.066(4) -0.037(3) -0.010(3) -0.010(3) 
C25 0.027(5) 0.039(6) 0.065(6) -0.021(5) 0.007(5) -0.003(4) 
F26 0.045(3) 0.044(3) 0.037(3) -0.006(2) 0.005(2) -0.004(2) 
C26 0.030(5) 0.029(5) 0.040(5) -0.009(4) 0.002(4) 0.003(4) 
C31' 0.024(4) 0.018(4) 0.031(4) 0.001(3) -0.003(3) 0.003(3) 
C31 0.022(4) 0.026(4) 0.037(5) 0.003(4) 0.010(4) 0.005(3) 
C32 0.029(4) 0.039(5) 0.030(4) -0.009(4) 0.003(3) 0.002(4) 
C32' 0.038(5) 0.033(5) 0.033(5) -0.003(4) 0.000(4) -0.001(4) 
C33 0.037(5) 0.035(5) 0.058(6) -0.005(4) 0.023(5) -0.005(4) 
C33' 0.041(5) 0.028(4) 0.051(5) 0.007(5) 0.002(4) -0.006(5) 
C34 0.027(5) 0.044(6) 0.053(6) -0.006(5) 0.006(4) 0.000(4) 
C34' 0.044(5) 0.023(6) 0.058(6) -0.007(4) 0.006(4) -0.006(4) 
C35 0.028(4) 0.044(6) 0.038(5) -0.006(4) -0.004(3) 0.005(4) 
C35' 0.054(6) 0.045(6) 0.034(5) -0.013(4) -0.005(4) -0.003(5) 
C36 0.027(5) 0.033(4) 0.030(4) 0.002(4) 0.005(4) 0.005(4) 
C36' 0.044(5) 0.029(5) 0.036(5) -0.001(4) -0.003(4) -0.002(4) 
C41 0.032(5) 0.024(5) 0.024(4) 0.004(3) -0.001(3) 0.000(4) 
C41' 0.026(5) 0.033(5) 0.027(4) -0.003(4) 0.001(3) -0.004(4) 
C42 0.032(5) 0.034(5) 0.033(5) 0.001(4) 0.002(4) -0.002(4) 
C42' 0.037(5) 0.044(6) 0.045(5) 0.004(4) 0.010(4) 0.007(4) 
C43 0.052(6) 0.047(6) 0.036(5) -0.003(4) 0.017(4) -0.008(5) 
C43' 0.031(5) 0.066(7) 0.070(7) -0.015(6) 0.012(5) 0.009(5) 
C44 0.065(7) 0.037(6) 0.034(5) 0.005(4) 0.012(5) -0.003(5) 
C44' 0.038(5) 0.058(6) 0.060(6) -0.005(6) 0.013(4) -0.009(6) 
C45 0.055(6) 0.027(5) 0.048(5) 0.012(4) -0.007(5) -0.002(4) 
C45' 0.046(6) 0.051(7) 0.056(6) 0.008(5) 0.012(5) -0.013(5) 
C46 0.026(5) 0.028(5) 0.045(5) -0.001(4) 0.002(4) -0.001(4) 
C46' 0.031(5) 0.040(5) 0.060(6) 0.006(4) 0.012(5) 0.001(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 C21 1.996(7) . ? 
Pt1 P2 2.299(2) . ? 
Pt1 P1 2.306(2) . ? 
Pt1 Cl1 2.359(2) . ? 
P1 C41 1.810(7) . ? 
P1 C31 1.828(8) . ? 
P1 C1 1.835(7) . ? 
C1 C2 1.531(9) . ? 
P2 C41' 1.808(7) . ? 
P2 C31' 1.810(7) . ? 
P2 C14 1.820(7) . ? 
C2 C3 1.505(9) . ? 
C3 C4 1.510(9) . ? 
C4 C5 1.488(9) . ? 
C5 C6 1.506(9) . ? 
C6 C7 1.529(11) . ? 
C7 C8 1.385(12) . ? 
C8 C9 1.458(13) . ? 
C9 C10 1.328(13) . ? 
C9 C10' 1.408(15) . ? 
C10 C11 1.425(15) . ? 
C10 C10' 1.77(4) . ? 
C10' C11' 1.411(15) . ? 
C11 C12 1.376(15) . ? 
C11 C11' 1.79(3) . ? 
C11' C12 1.428(12) . ? 
C12 C13 1.475(10) . ? 
C13 C14 1.508(9) . ? 
C21 C22 1.379(10) . ? 
C21 C26 1.382(10) . ? 
F22 C22 1.349(9) . ? 
C22 C23 1.390(11) . ? 
F23 C23 1.355(9) . ? 
C23 C24 1.376(13) . ? 
F24 C24 1.363(9) . ? 
C24 C25 1.362(12) . ? 
F25 C25 1.332(10) . ? 
C25 C26 1.380(11) . ? 
F26 C26 1.352(9) . ? 
C31' C32' 1.373(10) . ? 
C31' C36' 1.387(10) . ? 
C31 C36 1.381(10) . ? 
C31 C32 1.404(10) . ? 
C32 C33 1.386(10) . ? 
C32' C33' 1.368(10) . ? 
C33 C34 1.389(11) . ? 
C33' C34' 1.372(12) . ? 
C34 C35 1.376(11) . ? 
C34' C35' 1.391(12) . ? 
C35 C36 1.389(11) . ? 
C35' C36' 1.377(11) . ? 
C41 C46 1.390(10) . ? 
C41 C42 1.402(9) . ? 
C41' C46' 1.378(11) . ? 
C41' C42' 1.390(10) . ? 
C42 C43 1.383(10) . ? 
C42' C43' 1.378(11) . ? 
C43 C44 1.359(11) . ? 
C43' C44' 1.378(12) . ? 
C44 C45 1.371(11) . ? 
C44' C45' 1.376(12) . ? 
C45 C46 1.385(10) . ? 
C45' C46' 1.395(10) . ? 

loop_ 
_geom_angle_atom_site_label_1 
_geom_angle_atom_site_label_2 
_geom_angle_atom_site_label_3 
_geom_angle 
_geom_angle_site_symmetry_1 
_geom_angle_site_symmetry_3 
_geom_angle_publ_flag 
C21 Pt1 P2 91.7(2) . . ? 
C21 Pt1 P1 91.4(2) . . ? 
P2 Pt1 P1 172.00(7) . . ? 
C21 Pt1 Cl1 174.3(2) . . ? 
P2 Pt1 Cl1 89.07(7) . . ? 
P1 Pt1 Cl1 88.67(7) . . ? 
C41 P1 C31 105.9(3) . . ? 
C41 P1 C1 103.8(3) . . ? 
C31 P1 C1 107.1(3) . . ? 
C41 P1 Pt1 109.6(3) . . ? 
C31 P1 Pt1 114.9(3) . . ? 
C1 P1 Pt1 114.6(3) . . ? 
C2 C1 P1 114.0(5) . . ? 
C41' P2 C31' 102.5(3) . . ? 
C41' P2 C14 102.2(3) . . ? 
C31' P2 C14 109.3(4) . . ? 
C41' P2 Pt1 113.1(3) . . ? 
C31' P2 Pt1 114.5(2) . . ? 
C14 P2 Pt1 113.9(3) . . ? 
C3 C2 C1 113.9(6) . . ? 
C2 C3 C4 111.9(7) . . ? 
C5 C4 C3 116.6(7) . . ? 
C4 C5 C6 115.4(8) . . ? 
C5 C6 C7 112.9(8) . . ? 
C8 C7 C6 129.3(16) . . ? 
C7 C8 C9 126.7(18) . . ? 
C10 C9 C10' 80.6(19) . . ? 
C10 C9 C8 113.9(16) . . ? 
C10' C9 C8 109.7(17) . . ? 
C9 C10 C11 130(2) . . ? 
C9 C10 C10' 51.7(11) . . ? 
C11 C10 C10' 95.3(18) . . ? 
C9 C10' C11' 118(2) . . ? 
C9 C10' C10 47.7(10) . . ? 
C11' C10' C10 85.6(16) . . ? 
C12 C11 C10 116(2) . . ? 
C12 C11 C11' 51.5(9) . . ? 
C10 C11 C11' 84.3(17) . . ? 
C10' C11' C12 120.1(17) . . ? 
C10' C11' C11 94.8(16) . . ? 
C12 C11' C11 49.0(8) . . ? 
C11 C12 C11' 79.5(14) . . ? 
C11 C12 C13 116.9(12) . . ? 
C11' C12 C13 115.5(11) . . ? 
C12 C13 C14 114.1(8) . . ? 
C13 C14 P2 117.2(5) . . ? 
C22 C21 C26 113.7(7) . . ? 
C22 C21 Pt1 121.1(6) . . ? 
C26 C21 Pt1 124.9(6) . . ? 
F22 C22 C21 120.1(7) . . ? 
F22 C22 C23 116.5(8) . . ? 
C21 C22 C23 123.4(8) . . ? 
F23 C23 C24 120.9(8) . . ? 
F23 C23 C22 120.1(9) . . ? 
C24 C23 C22 119.0(8) . . ? 
C25 C24 F24 120.2(9) . . ? 
C25 C24 C23 120.6(8) . . ? 
F24 C24 C23 119.2(8) . . ? 
F25 C25 C24 120.2(8) . . ? 
F25 C25 C26 122.2(8) . . ? 
C24 C25 C26 117.6(9) . . ? 
F26 C26 C25 115.3(8) . . ? 
F26 C26 C21 119.1(7) . . ? 
C25 C26 C21 125.6(8) . . ? 
C32' C31' C36' 118.8(7) . . ? 
C32' C31' P2 123.2(6) . . ? 
C36' C31' P2 117.9(6) . . ? 
C36 C31 C32 119.1(7) . . ? 
C36 C31 P1 123.3(6) . . ? 
C32 C31 P1 117.5(6) . . ? 
C33 C32 C31 120.0(7) . . ? 
C33' C32' C31' 121.8(8) . . ? 
C32 C33 C34 120.7(7) . . ? 
C32' C33' C34' 119.6(8) . . ? 
C35 C34 C33 118.8(8) . . ? 
C33' C34' C35' 119.6(8) . . ? 
C34 C35 C36 121.3(8) . . ? 
C36' C35' C34' 120.4(8) . . ? 
C31 C36 C35 120.0(7) . . ? 
C35' C36' C31' 119.8(8) . . ? 
C46 C41 C42 117.8(7) . . ? 
C46 C41 P1 122.0(6) . . ? 
C42 C41 P1 120.2(6) . . ? 
C46' C41' C42' 117.7(7) . . ? 
C46' C41' P2 123.0(6) . . ? 
C42' C41' P2 119.0(6) . . ? 
C43 C42 C41 119.8(8) . . ? 
C43' C42' C41' 120.2(8) . . ? 
C44 C43 C42 121.5(8) . . ? 
C42' C43' C44' 121.1(8) . . ? 
C43 C44 C45 119.7(8) . . ? 
C45' C44' C43' 120.2(8) . . ? 
C44 C45 C46 120.1(8) . . ? 
C44' C45' C46' 117.9(9) . . ? 
C45 C46 C41 121.1(7) . . ? 
C41' C46' C45' 122.9(8) . . ? 

_diffrn_measured_fraction_theta_max    0.972 
_diffrn_reflns_theta_full              27.50 
_diffrn_measured_fraction_theta_full   0.972 
_refine_diff_density_max    1.885 
_refine_diff_density_min   -1.406 
_refine_diff_density_rms    0.172 

----------
X-Sun-Data-Type: default
X-Sun-Data-Description: default
X-Sun-Data-Name: 182_1815_11a
X-Sun-Charset: us-ascii
X-Sun-Content-Lines: 509

data_wszt
_chemical_name_systematic          '?'
_chemical_name_common              '?'
_chemical_formula_moiety           '?'
_chemical_formula_sum              'C63 H93 O3 P3 W'
_chemical_formula_weight            1175.13
_chemical_melting_point             ?

_ccdc_compound_id                  '?'
_ccdc_biological_activity          '?'
_ccdc_polymorph                    '?'

_ccdc_chemdiag_type                '?'
loop_
_ccdc_chemdiag_records
?

_exptl_crystal_density_diffrn       ?
_exptl_crystal_colour              'colorless'


#--------------------------------------------------------------------- 
#---
#5    Other data relating to the structure determination and refinement

#     Record the radiation type if not X-rays, eg. neutron
#     Record the temperature of the data collection (Kelvin)
#       if not room-temperature
#     Record R_squared if this is the only reliability factor given by
#       your refinement program
#     Describe briefly any disorder, eg. t-Butyl C31-33 disordered over
#       two sites with occupancies 0.6 and 0.4
#     Under ccdc_comments record any other important information

_diffrn_radiation_type             'Mo-Ka'
_diffrn_measurement_device         'KUMA KM4'
_ccdc_temp_data_collection          95
_ccdc_ls_R_squared                  ?
_refine_ls_abs_structure_details   '?'
_ccdc_disorder                     '?'
_ccdc_comments                     '?'


#--------------------------------------------------------------------- 
#---
#6    Include your "standard" CIF file here
#     It should contain the following data items:
#       unit cell parameters and volume, z value, space group symbol,
#       R-factor(s), atomic coordinates with standard deviations,
#       occupancy factors, bond lengths and bond angles
#     Other data items may be present but will not necessarily be
#       included in the Cambridge Structural Database
#     Do not include structure factors

#data_wszt

_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_sum
'C63 H93 O3 P3 W'
_chemical_formula_weight          1175.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
'C'  'C'   0.0033   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'
'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'
'W'  'W'  -0.8490   6.8722
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting            Hexagonal
_symmetry_space_group_name_H-M    P-3

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

_cell_length_a                    18.900(8)
_cell_length_b                    18.900(8)
_cell_length_c                    9.842(3)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 120.00
_cell_volume                      3045(2)
_cell_formula_units_Z             2
_cell_measurement_temperature     95(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       9
_cell_measurement_theta_max       11

_exptl_crystal_description        needle
_exptl_crystal_colour             colorless
_exptl_crystal_size_max           ?
_exptl_crystal_size_mid           ?
_exptl_crystal_size_min           ?
_exptl_crystal_density_meas       'not measured'
_exptl_crystal_density_diffrn     1.282
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1228
_exptl_absorpt_coefficient_mu     2.017
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?

_exptl_special_details
;
?
;

_diffrn_ambient_temperature       95(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   KUMA KM4
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          3
_diffrn_standards_interval_count  100
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         no
_diffrn_reflns_number             14105
_diffrn_reflns_av_R_equivalents   0.0796
_diffrn_reflns_av_sigmaI/netI     0.0778
_diffrn_reflns_limit_h_min        -24
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        0
_diffrn_reflns_limit_k_max        24
_diffrn_reflns_limit_l_min        0
_diffrn_reflns_limit_l_max        12
_diffrn_reflns_theta_min          2.99
_diffrn_reflns_theta_max          26.99
_reflns_number_total              3555
_reflns_number_gt                 3224
_reflns_threshold_expression      >2sigma(I)

_computing_data_collection        'KUMA KM4 software'
_computing_cell_refinement        'KUMA KM4 software'
_computing_data_reduction         'KUMA KM4 software'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material   ?

_refine_special_details
;
Refinement of 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 w=1/[\s^2^(Fo^2^)+(0.0493P)^2^+9.4246P] 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     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          3555
_refine_ls_number_parameters      211
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1196
_refine_ls_R_factor_gt            0.1018
_refine_ls_wR_factor_ref          0.1647
_refine_ls_wR_factor_gt           0.1576
_refine_ls_goodness_of_fit_ref    1.277
_refine_ls_restrained_S_all       1.277
_refine_ls_shift/su_max           0.004
_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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W W 0.6667 0.3333 0.25284(7) 0.0454(2) Uani 1 d S . .
P P 0.80345(14) 0.39994(14) 0.3757(2) 0.0443(6) Uani 1 d . . .
C1 C 0.7212(6) 0.4264(7) 0.1321(9) 0.055(2) Uani 1 d . . .
O1 O 0.7539(4) 0.4780(4) 0.0490(7) 0.0688(19) Uani 1 d . . .
C11 C 0.8805(5) 0.4061(6) 0.2556(9) 0.052(2) Uani 1 d . . .
H11 H 0.8696 0.3497 0.2411 0.062 Uiso 1 calc R . .
H111 H 0.8703 0.4249 0.1678 0.062 Uiso 1 calc R . .
C12 C 0.9709(6) 0.4587(6) 0.2857(11) 0.060(3) Uani 1 d . . .
H12 H 0.9823 0.4457 0.3778 0.072 Uiso 1 calc R . .
H121 H 0.9860 0.5170 0.2846 0.072 Uiso 1 calc R . .
C13 C 1.0234(6) 0.4448(7) 0.1809(12) 0.076(3) Uani 1 d . . .
H13 H 1.0035 0.4468 0.0887 0.091 Uiso 1 calc R . .
H131 H 1.0805 0.4902 0.1881 0.091 Uiso 1 calc R . .
C14 C 1.0228(6) 0.3638(7) 0.1970(12) 0.071(3) Uani 1 d . . .
H14 H 1.0458 0.3627 0.2868 0.086 Uiso 1 calc R . .
H141 H 0.9658 0.3180 0.1938 0.086 Uiso 1 calc R . .
C15 C 1.0708(7) 0.3525(7) 0.0893(13) 0.083(4) Uani 1 d . . .
H15 H 1.1237 0.4038 0.0785 0.099 Uiso 1 calc R . .
H151 H 1.0409 0.3412 0.0022 0.099 Uiso 1 calc R . .
C16 C 1.0868(10) 0.2831(9) 0.1205(15) 0.104(4) Uani 1 d . . .
H16 H 1.1232 0.2830 0.0483 0.124 Uiso 1 calc R . .
H161 H 1.1181 0.2969 0.2065 0.124 Uiso 1 calc R . .
C17 C 1.0224(8) 0.2038(10) 0.1328(19) 0.113(5) Uani 1 d . . .
H17 H 0.9891 0.1811 0.0546 0.135 Uiso 1 calc R . .
C27 C 1.0012(8) 0.1541(8) 0.2453(16) 0.090(4) Uani 1 d . . .
H27 H 1.0324 0.1732 0.3264 0.108 Uiso 1 calc R . .
C26 C 0.9306(8) 0.0721(8) 0.2390(15) 0.097(4) Uani 1 d . . .
H26 H 0.9476 0.0319 0.2621 0.116 Uiso 1 calc R . .
H261 H 0.9087 0.0608 0.1453 0.116 Uiso 1 calc R . .
C25 C 0.8639(7) 0.0623(8) 0.3366(15) 0.096(4) Uani 1 d . . .
H25 H 0.8233 0.0035 0.3457 0.115 Uiso 1 calc R . .
H251 H 0.8884 0.0827 0.4272 0.115 Uiso 1 calc R . .
C24 C 0.8217(6) 0.1057(7) 0.2934(11) 0.068(3) Uani 1 d . . .
H24 H 0.7944 0.0822 0.2057 0.081 Uiso 1 calc R . .
H241 H 0.8634 0.1635 0.2766 0.081 Uiso 1 calc R . .
C23 C 0.7593(6) 0.1044(6) 0.3889(11) 0.059(3) Uani 1 d . . .
H23 H 0.7868 0.1316 0.4746 0.071 Uiso 1 calc R . .
H231 H 0.7190 0.0468 0.4106 0.071 Uiso 1 calc R . .
C22 C 0.7138(6) 0.1459(6) 0.3342(10) 0.057(2) Uani 1 d . . .
H22 H 0.7543 0.2015 0.3030 0.069 Uiso 1 calc R . .
H221 H 0.6813 0.1150 0.2542 0.069 Uiso 1 calc R . .
C21 C 0.6580(5) 0.1523(6) 0.4351(9) 0.050(2) Uani 1 d . . .
H21 H 0.6916 0.1855 0.5126 0.060 Uiso 1 calc R . .
H211 H 0.6203 0.0968 0.4701 0.060 Uiso 1 calc R . .
C71 C 0.8226(5) 0.3564(5) 0.5284(9) 0.049(2) Uani 1 d . . .
C72 C 0.8638(6) 0.3135(6) 0.5295(10) 0.057(3) Uani 1 d . . .
H72 H 0.8845 0.3051 0.4469 0.069 Uiso 1 calc R . .
C73 C 0.8756(6) 0.2820(6) 0.6517(12) 0.070(3) Uani 1 d . . .
H73 H 0.9044 0.2526 0.6518 0.084 Uiso 1 calc R . .
C74 C 0.8454(7) 0.2940(7) 0.7697(12) 0.076(3) Uani 1 d . . .
H74 H 0.8525 0.2719 0.8519 0.091 Uiso 1 calc R . .
C75 C 0.8057(7) 0.3364(7) 0.7724(11) 0.075(3) Uani 1 d . . .
H75 H 0.7863 0.3454 0.8559 0.090 Uiso 1 calc R . .
C76 C 0.7932(6) 0.3673(6) 0.6506(9) 0.060(3) Uani 1 d . . .
H76 H 0.7641 0.3962 0.6521 0.072 Uiso 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
W 0.0478(3) 0.0478(3) 0.0406(4) 0.000 0.000 0.02392(15)
P 0.0436(14) 0.0457(14) 0.0432(13) 0.0043(10) 0.0005(10) 0.0221(11)
C1 0.048(6) 0.076(7) 0.040(5) 0.001(5) -0.006(4) 0.031(5)
O1 0.062(5) 0.064(5) 0.065(5) 0.014(4) -0.012(4) 0.020(4)
C11 0.043(5) 0.052(6) 0.060(6) 0.007(5) 0.002(4) 0.023(5)
C12 0.051(6) 0.055(6) 0.077(7) 0.011(5) 0.012(5) 0.028(5)
C13 0.049(6) 0.077(8) 0.106(9) 0.024(7) 0.012(6) 0.035(6)
C14 0.052(6) 0.065(7) 0.089(8) -0.004(6) 0.016(6) 0.024(6)
C15 0.074(8) 0.073(8) 0.109(10) 0.007(7) 0.014(7) 0.043(7)
C16 0.118(12) 0.092(10) 0.106(11) -0.006(8) 0.011(9) 0.056(10)
C17 0.066(9) 0.118(13) 0.163(16) 0.011(11) 0.037(9) 0.053(10)
C27 0.066(8) 0.077(9) 0.128(12) -0.002(8) 0.017(8) 0.037(7)
C26 0.079(9) 0.086(10) 0.144(13) -0.007(8) -0.003(8) 0.055(8)
C25 0.066(8) 0.083(9) 0.161(13) 0.022(8) 0.014(8) 0.055(7)
C24 0.061(7) 0.076(7) 0.080(8) -0.007(6) 0.001(6) 0.045(6)
C23 0.051(6) 0.051(6) 0.078(7) 0.006(5) -0.001(5) 0.028(5)
C22 0.050(6) 0.059(6) 0.059(6) 0.001(5) 0.008(5) 0.024(5)
C21 0.044(5) 0.048(6) 0.058(6) 0.003(4) 0.008(4) 0.022(5)
C71 0.045(5) 0.042(5) 0.057(6) 0.007(4) -0.001(4) 0.019(4)
C72 0.049(6) 0.050(6) 0.065(7) 0.013(5) -0.002(5) 0.018(5)
C73 0.053(6) 0.067(7) 0.085(8) 0.015(6) -0.002(6) 0.028(6)
C74 0.071(8) 0.069(8) 0.067(8) 0.017(6) -0.007(6) 0.020(6)
C75 0.099(9) 0.072(8) 0.057(7) 0.025(6) 0.004(6) 0.044(7)
C76 0.065(7) 0.070(7) 0.047(6) 0.011(5) 0.005(5) 0.034(6)

_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
W C1 1.938(10) 3_665 ?
W C1 1.938(10) . ?
W C1 1.938(10) 2_655 ?
W P 2.545(2) . ?
W P 2.545(2) 3_665 ?
W P 2.545(2) 2_655 ?
P C21 1.834(9) 2_655 ?
P C11 1.834(9) . ?
P C71 1.834(9) . ?
C1 O1 1.184(11) . ?
C11 C12 1.516(12) . ?
C11 H11 0.9900 . ?
C11 H111 0.9900 . ?
C12 C13 1.542(14) . ?
C12 H12 0.9900 . ?
C12 H121 0.9900 . ?
C13 C14 1.533(14) . ?
C13 H13 0.9900 . ?
C13 H131 0.9900 . ?
C14 C15 1.477(14) . ?
C14 H14 0.9900 . ?
C14 H141 0.9900 . ?
C15 C16 1.518(16) . ?
C15 H15 0.9900 . ?
C15 H151 0.9900 . ?
C16 C17 1.385(18) . ?
C16 H16 0.9900 . ?
C16 H161 0.9900 . ?
C17 C27 1.375(19) . ?
C17 H17 0.9500 . ?
C27 C26 1.455(16) . ?
C27 H27 0.9500 . ?
C26 C25 1.520(16) . ?
C26 H26 0.9900 . ?
C26 H261 0.9900 . ?
C25 C24 1.463(14) . ?
C25 H25 0.9900 . ?
C25 H251 0.9900 . ?
C24 C23 1.498(13) . ?
C24 H24 0.9900 . ?
C24 H241 0.9900 . ?
C23 C22 1.523(12) . ?
C23 H23 0.9900 . ?
C23 H231 0.9900 . ?
C22 C21 1.497(12) . ?
C22 H22 0.9900 . ?
C22 H221 0.9900 . ?
C21 P 1.834(9) 3_665 ?
C21 H21 0.9900 . ?
C21 H211 0.9900 . ?
C71 C72 1.377(12) . ?
C71 C76 1.383(13) . ?
C72 C73 1.408(13) . ?
C72 H72 0.9500 . ?
C73 C74 1.363(15) . ?
C73 H73 0.9500 . ?
C74 C75 1.344(15) . ?
C74 H74 0.9500 . ?
C75 C76 1.404(13) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?

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 W C1 86.3(4) 3_665 . ?
C1 W C1 86.3(4) 3_665 2_655 ?
C1 W C1 86.3(4) . 2_655 ?
C1 W P 89.7(3) 3_665 . ?
C1 W P 84.0(3) . . ?
C1 W P 169.8(3) 2_655 . ?
C1 W P 84.0(3) 3_665 3_665 ?
C1 W P 169.8(3) . 3_665 ?
C1 W P 89.7(3) 2_655 3_665 ?
P W P 99.29(7) . 3_665 ?
C1 W P 169.7(3) 3_665 2_655 ?
C1 W P 89.7(3) . 2_655 ?
C1 W P 84.0(3) 2_655 2_655 ?
P W P 99.28(7) . 2_655 ?
P W P 99.28(7) 3_665 2_655 ?
C21 P C11 102.8(4) 2_655 . ?
C21 P C71 98.3(4) 2_655 . ?
C11 P C71 103.2(4) . . ?
C21 P W 119.2(3) 2_655 . ?
C11 P W 107.6(3) . . ?
C71 P W 123.1(3) . . ?
O1 C1 W 173.6(9) . . ?
C12 C11 P 121.0(7) . . ?
C12 C11 H11 107.1 . . ?
P C11 H11 107.1 . . ?
C12 C11 H111 107.1 . . ?
P C11 H111 107.1 . . ?
H11 C11 H111 106.8 . . ?
C11 C12 C13 111.5(9) . . ?
C11 C12 H12 109.3 . . ?
C13 C12 H12 109.3 . . ?
C11 C12 H121 109.3 . . ?
C13 C12 H121 109.3 . . ?
H12 C12 H121 108.0 . . ?
C14 C13 C12 114.7(9) . . ?
C14 C13 H13 108.6 . . ?
C12 C13 H13 108.6 . . ?
C14 C13 H131 108.6 . . ?
C12 C13 H131 108.6 . . ?
H13 C13 H131 107.6 . . ?
C15 C14 C13 111.8(9) . . ?
C15 C14 H14 109.3 . . ?
C13 C14 H14 109.3 . . ?
C15 C14 H141 109.3 . . ?
C13 C14 H141 109.3 . . ?
H14 C14 H141 107.9 . . ?
C14 C15 C16 112.4(10) . . ?
C14 C15 H15 109.1 . . ?
C16 C15 H15 109.1 . . ?
C14 C15 H151 109.1 . . ?
C16 C15 H151 109.1 . . ?
H15 C15 H151 107.9 . . ?
C17 C16 C15 120.4(13) . . ?
C17 C16 H16 107.2 . . ?
C15 C16 H16 107.2 . . ?
C17 C16 H161 107.2 . . ?
C15 C16 H161 107.2 . . ?
H16 C16 H161 106.9 . . ?
C27 C17 C16 127.4(17) . . ?
C27 C17 H17 116.3 . . ?
C16 C17 H17 116.3 . . ?
C17 C27 C26 119.5(15) . . ?
C17 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C27 C26 C25 111.5(11) . . ?
C27 C26 H26 109.3 . . ?
C25 C26 H26 109.3 . . ?
C27 C26 H261 109.3 . . ?
C25 C26 H261 109.3 . . ?
H26 C26 H261 108.0 . . ?
C24 C25 C26 113.5(11) . . ?
C24 C25 H25 108.9 . . ?
C26 C25 H25 108.9 . . ?
C24 C25 H251 108.9 . . ?
C26 C25 H251 108.9 . . ?
H25 C25 H251 107.7 . . ?
C25 C24 C23 117.0(10) . . ?
C25 C24 H24 108.1 . . ?
C23 C24 H24 108.1 . . ?
C25 C24 H241 108.1 . . ?
C23 C24 H241 108.1 . . ?
H24 C24 H241 107.3 . . ?
C24 C23 C22 114.3(8) . . ?
C24 C23 H23 108.7 . . ?
C22 C23 H23 108.7 . . ?
C24 C23 H231 108.7 . . ?
C22 C23 H231 108.7 . . ?
H23 C23 H231 107.6 . . ?
C21 C22 C23 114.1(8) . . ?
C21 C22 H22 108.7 . . ?
C23 C22 H22 108.7 . . ?
C21 C22 H221 108.7 . . ?
C23 C22 H221 108.7 . . ?
H22 C22 H221 107.6 . . ?
C22 C21 P 117.3(7) . 3_665 ?
C22 C21 H21 108.0 . . ?
P C21 H21 108.0 3_665 . ?
C22 C21 H211 108.0 . . ?
P C21 H211 108.0 3_665 . ?
H21 C21 H211 107.2 . . ?
C72 C71 C76 117.9(9) . . ?
C72 C71 P 124.6(8) . . ?
C76 C71 P 117.5(7) . . ?
C71 C72 C73 120.8(10) . . ?
C71 C72 H72 119.6 . . ?
C73 C72 H72 119.6 . . ?
C74 C73 C72 119.2(11) . . ?
C74 C73 H73 120.4 . . ?
C72 C73 H73 120.4 . . ?
C75 C74 C73 121.4(11) . . ?
C75 C74 H74 119.3 . . ?
C73 C74 H74 119.3 . . ?
C74 C75 C76 119.4(11) . . ?
C74 C75 H75 120.3 . . ?
C76 C75 H75 120.3 . . ?
C71 C76 C75 121.2(10) . . ?
C71 C76 H76 119.4 . . ?
C75 C76 H76 119.4 . . ?

_diffrn_measured_fraction_theta_max    0.800
_diffrn_reflns_theta_full              26.99
_diffrn_measured_fraction_theta_full   0.800
_refine_diff_density_max    1.374
_refine_diff_density_min   -0.520
_refine_diff_density_rms    0.112