Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2001


data_global

_journal_coden_Cambridge      186

_publ_requested_journal       'Dalton Transactions'

loop_
_publ_author_name
'Abraha Habtemariam'
'Beth Watchmana'
'Brain S. Potter'
'Rex Palmer'
'Simon Parsons'
'Andrew Parkin'
'Peter J. Sadler' 

_publ_contact_author_name     	'Prof P Sadler'  
_publ_contact_author_address 
;
Prof P Sadler
Department of Chemistry
University of Edinburgh
West Mains Road
Edinburgh
EH9 3JJ
UNITED KINGDOM
;

data_pals1 #(figure 6)

_database_code_CSD	152973

#Add next line for test only
_publ_requested_journal           'test'  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          
'C32 H41 Cl N2 P2 Pd.(NO3.H2O)2' 
_chemical_formula_sum
'C32 H45 Cl N4 O8 P2 Pd'
_chemical_formula_weight          817.55 

loop_ 
_atom_type_symbol 
_atom_type_description 
_atom_type_scat_dispersion_real 
_atom_type_scat_dispersion_imag 
_atom_type_scat_source 
'C'  'C'   0.0181   0.0091 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'H'  'H'   0.0000   0.0000 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'N'  'N'   0.0311   0.0180 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Cl'  'Cl'   0.3639   0.7018 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'P'  'P'   0.2955   0.4335 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Pd'  'Pd'   0.1215   3.9337 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'O'  'O'   0.0492   0.0322 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            monoclinic 
_symmetry_space_group_name_H-M    'P 21 / n' 

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

_cell_length_a                    12.120(2) 
_cell_length_b                    12.4800(10) 
_cell_length_c                    24.400(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  91.838(9) 
_cell_angle_gamma                 90.00 
_cell_volume                      3688.8(7) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     291(2) 
_cell_measurement_reflns_used     25 
_cell_measurement_theta_min       25 
_cell_measurement_theta_max       28 

_exptl_crystal_description        'plates' 
_exptl_crystal_colour             'opaque' 
_exptl_crystal_size_max           0.15 
_exptl_crystal_size_mid           0.15 
_exptl_crystal_size_min           0.10 
_exptl_crystal_density_meas       'not measured' 
_exptl_crystal_density_diffrn     1.472 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1576 
_exptl_absorpt_coefficient_mu     5.989 
_exptl_absorpt_correction_type    psi-scan 
_exptl_absorpt_process_details    '(North, Philips & Mathews, 1968)' 
_exptl_absorpt_correction_T_min   0.290
_exptl_absorpt_correction_T_max   0.558 


_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       291(2) 
_diffrn_radiation_wavelength      1.54180 
_diffrn_radiation_type            CuK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Nonius CAD-4' 
_diffrn_measurement_method        \w-/2\q 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  100 
_diffrn_standards_interval_time   120
_diffrn_standards_decay_%         none 
_diffrn_reflns_number             7597 
_diffrn_reflns_av_R_equivalents   0.0635 
_diffrn_reflns_av_sigmaI/netI     0.0374 
_diffrn_reflns_limit_h_min        -15 
_diffrn_reflns_limit_h_max        15 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        15 
_diffrn_reflns_limit_l_min        0 
_diffrn_reflns_limit_l_max        30 
_diffrn_reflns_theta_min          3.98 
_diffrn_reflns_theta_max          73.91 
_reflns_number_total              7423 
_reflns_number_gt                 6434 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        'CAD-4-PC Software (Enraf-Nonius, 1992)' 
_computing_cell_refinement
'SET 4 and CELDIM in CAD-4-PC Software (Enraf-Nonius, 1992)'         
_computing_data_reduction 
;
CCP4_CADRAL 
The HKL Manual, 4th edition in Sawyer et al., 1993: "Data Collection and 
Processing": Proceedings of the CCP4 Study Weekend 29-30 January 1993 (Eds. 
L.Sawyer, N.Isaacs and S.Bailey) SERC Daresbury Laboratory* DL/SC1/R34
;

_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'SNOOPI (Karaulov, 1994)' 
_computing_publication_material    SHELX97


_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^)+(0.1693P)^2^+2.1176P] 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          7423 
_refine_ls_number_parameters      469 
_refine_ls_number_restraints      351 
_refine_ls_R_factor_all           0.0822 
_refine_ls_R_factor_gt            0.0757 
_refine_ls_wR_factor_ref          0.2142 
_refine_ls_wR_factor_gt           0.2101 
_refine_ls_goodness_of_fit_ref    0.932 
_refine_ls_restrained_S_all       0.918 
_refine_ls_shift/su_max           0.038 
_refine_ls_shift/su_mean          0.002 

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 
Pd Pd 0.24803(3) 0.14608(3) 0.160063(13) 0.0575(7) Uani 1 d U . . 
Cl1 Cl 0.21887(13) 0.02412(12) 0.23277(6) 0.0770(8) Uani 1 d U . . 
P1 P 0.42035(11) 0.07347(9) 0.15810(5) 0.0568(8) Uani 1 d U . . 
P2 P 0.26872(12) 0.27561(10) 0.09749(5) 0.0627(8) Uani 1 d U . . 
N1 N 0.0833(4) 0.2123(4) 0.16687(19) 0.0680(12) Uani 1 d U . . 
N3 N 0.5070(4) 0.2046(4) 0.30947(19) 0.0726(13) Uani 1 d U . . 
H3 H 0.5813 0.1942 0.3089 0.10(2) Uiso 1 calc R . . 
C2 C 0.1532(6) 0.3636(5) 0.1135(3) 0.0813(17) Uani 1 d U . . 
H2A H 0.1712 0.4063 0.1457 0.071(12) Uiso 1 calc R . . 
H2B H 0.1366 0.4115 0.0830 0.071(12) Uiso 1 calc R . . 
C1C C 0.3919(5) 0.3575(4) 0.1025(2) 0.0665(14) Uani 1 d U . . 
C1B C 0.4128(4) -0.0682(4) 0.1422(2) 0.0606(12) Uani 1 d U . . 
C1A C 0.5258(5) 0.1217(4) 0.1133(2) 0.0609(12) Uani 1 d U . . 
C1D C 0.2469(5) 0.2358(5) 0.0269(2) 0.0666(13) Uani 1 d U . . 
C2C C 0.4164(6) 0.4048(4) 0.1540(3) 0.0756(15) Uani 1 d U . . 
H2C H 0.3683 0.3961 0.1826 0.14(4) Uiso 1 calc R . . 
C2B C 0.5075(5) -0.1312(4) 0.1483(3) 0.0708(15) Uani 1 d U . . 
H2B1 H 0.5736 -0.1006 0.1608 0.079(18) Uiso 1 calc R . . 
C2D C 0.2367(6) 0.1289(5) 0.0129(3) 0.0773(16) Uani 1 d U . . 
H2D H 0.2375 0.0766 0.0401 0.065(16) Uiso 1 calc R . . 
C2A C 0.6196(5) 0.1763(5) 0.1317(2) 0.0713(14) Uani 1 d U . . 
H2A1 H 0.6302 0.1914 0.1689 0.085(19) Uiso 1 calc R . . 
C3B C 0.5028(6) -0.2394(5) 0.1359(3) 0.0833(17) Uani 1 d U . . 
H3B H 0.5650 -0.2821 0.1412 0.082(19) Uiso 1 calc R . . 
C3A C 0.6970(6) 0.2082(5) 0.0950(3) 0.0824(17) Uani 1 d U . . 
H3A H 0.7605 0.2431 0.1078 0.10(2) Uiso 1 calc R . . 
C3C C 0.5116(7) 0.4636(5) 0.1617(3) 0.0898(19) Uani 1 d U . . 
H3C H 0.5280 0.4939 0.1959 0.11(3) Uiso 1 calc R . . 
C3D C 0.2251(6) 0.0998(7) -0.0418(3) 0.0907(19) Uani 1 d U . . 
H3D H 0.2177 0.0279 -0.0512 0.080(19) Uiso 1 calc R . . 
C4C C 0.5823(6) 0.4781(5) 0.1198(3) 0.0901(19) Uani 1 d U . . 
H4C H 0.6467 0.5176 0.1256 0.11(3) Uiso 1 calc R . . 
C4D C 0.2244(6) 0.1767(8) -0.0823(3) 0.0937(19) Uani 1 d U . . 
H4D H 0.2212 0.1569 -0.1191 0.09(2) Uiso 1 calc R . . 
C4B C 0.4055(6) -0.2838(5) 0.1154(3) 0.0802(16) Uani 1 d U . . 
H4B H 0.4031 -0.3562 0.1065 0.11(3) Uiso 1 calc R . . 
C4A C 0.6828(6) 0.1898(6) 0.0404(3) 0.0861(18) Uani 1 d U . . 
H4A H 0.7362 0.2118 0.0163 0.17(5) Uiso 1 calc R . . 
C5C C 0.5578(6) 0.4335(5) 0.0681(3) 0.0843(17) Uani 1 d U . . 
H5C H 0.6053 0.4444 0.0395 0.078(19) Uiso 1 calc R . . 
C5D C 0.2285(6) 0.2847(7) -0.0675(3) 0.095(2) Uani 1 d U . . 
H5D H 0.2231 0.3374 -0.0944 0.10(2) Uiso 1 calc R . . 
C5A C 0.5884(6) 0.1383(5) 0.0207(3) 0.0786(17) Uani 1 d U . . 
H5A H 0.5771 0.1275 -0.0167 0.09(2) Uiso 1 calc R . . 
C5B C 0.3114(6) -0.2217(5) 0.1080(2) 0.0738(15) Uani 1 d U . . 
H5B H 0.2464 -0.2521 0.0938 0.056(13) Uiso 1 calc R . . 
C6C C 0.4624(6) 0.3729(4) 0.0598(3) 0.0728(15) Uani 1 d U . . 
H6C H 0.4461 0.3429 0.0256 0.075(18) Uiso 1 calc R . . 
C6A C 0.5110(5) 0.1030(5) 0.0572(2) 0.0706(14) Uani 1 d U . . 
H6A H 0.4486 0.0665 0.0442 0.14(3) Uiso 1 calc R . . 
C6B C 0.3148(5) -0.1137(4) 0.1218(2) 0.0652(13) Uani 1 d U . . 
H6B H 0.2517 -0.0718 0.1174 0.09(2) Uiso 1 calc R . . 
C6D C 0.2405(6) 0.3129(6) -0.0140(3) 0.0809(17) Uani 1 d U . . 
H6D H 0.2445 0.3851 -0.0046 0.12(3) Uiso 1 calc R . . 
C11 C -0.0017(6) 0.1257(6) 0.1652(3) 0.0868(18) Uani 1 d U . . 
H11A H 0.0091 0.0799 0.1965 0.080(11) Uiso 1 calc R . . 
H11B H 0.0050 0.0845 0.1323 0.080(11) Uiso 1 calc R . . 
H11C H -0.0740 0.1572 0.1658 0.080(11) Uiso 1 calc R . . 
C12 C 0.0820(6) 0.2645(6) 0.2222(3) 0.0861(18) Uani 1 d U . . 
H12A H 0.1440 0.3120 0.2264 0.118(16) Uiso 1 calc R . . 
H12B H 0.0862 0.2105 0.2502 0.118(16) Uiso 1 calc R . . 
H12C H 0.0148 0.3045 0.2254 0.118(16) Uiso 1 calc R . . 
C13 C 0.0554(5) 0.2915(5) 0.1237(3) 0.0784(16) Uani 1 d U . . 
H13A H -0.0066 0.3347 0.1348 0.067(11) Uiso 1 calc R . . 
H13B H 0.0338 0.2546 0.0901 0.067(11) Uiso 1 calc R . . 
C31 C 0.4613(5) 0.1915(5) 0.2521(2) 0.0721(15) Uani 1 d U . . 
H31A H 0.4936 0.2457 0.2290 0.107(18) Uiso 1 calc R . . 
H31B H 0.3823 0.2040 0.2519 0.107(18) Uiso 1 calc R . . 
C32 C 0.4621(8) 0.1277(7) 0.3479(3) 0.096(2) Uani 1 d U . . 
H32A H 0.4959 0.0590 0.3428 0.127(19) Uiso 1 calc R . . 
H32B H 0.3837 0.1216 0.3415 0.127(19) Uiso 1 calc R . . 
H32C H 0.4769 0.1518 0.3848 0.127(19) Uiso 1 calc R . . 
C34 C 0.4824(5) 0.0820(4) 0.2274(2) 0.0649(13) Uani 1 d U . . 
H34A H 0.4512 0.0270 0.2503 0.070(12) Uiso 1 calc R . . 
H34B H 0.5613 0.0697 0.2260 0.070(12) Uiso 1 calc R . . 
C33 C 0.4874(7) 0.3173(6) 0.3268(3) 0.096(2) Uani 1 d U . . 
H33A H 0.4099 0.3329 0.3236 0.129(19) Uiso 1 calc R . . 
H33B H 0.5271 0.3651 0.3037 0.129(19) Uiso 1 calc R . . 
H33C H 0.5126 0.3264 0.3642 0.129(19) Uiso 1 calc R . . 
N50 N 0.7885(8) 0.3993(8) 0.2224(4) 0.125(3) Uani 1 d U . . 
O51 O 0.7943(8) 0.3045(7) 0.2185(4) 0.151(3) Uani 1 d U . . 
O50 O 0.8397(8) 0.4570(7) 0.1884(4) 0.157(3) Uani 1 d U . . 
O52 O 0.7381(8) 0.4484(10) 0.2568(5) 0.176(4) Uani 1 d U . . 
N60 N -0.0584(9) 0.1187(11) -0.0248(5) 0.131(4) Uani 0.835(14) d PDU . . 
O60 O -0.0371(13) 0.0974(12) 0.0257(4) 0.191(6) Uani 0.835(14) d PDU . . 
O61 O -0.0647(14) 0.2172(11) -0.0335(7) 0.235(7) Uani 0.835(14) d PDU . . 
O62 O -0.0601(10) 0.0542(11) -0.0563(4) 0.181(6) Uani 0.835(14) d PDU . . 
O1W O 0.7264(5) 0.1685(6) 0.2970(3) 0.1111(18) Uani 1 d . . . 
O2W O -0.1421(14) 0.4121(7) -0.0135(6) 0.256(8) Uani 1 d . . . 

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 
Pd 0.0729(7) 0.0523(7) 0.0474(7) 0.00189(12) 0.00525(15) 0.00338(13) 
Cl1 0.0920(11) 0.0767(11) 0.0630(10) 0.0167(6) 0.0134(6) 0.0012(7) 
P1 0.0717(10) 0.0499(9) 0.0487(9) 0.0001(4) 0.0020(5) 0.0036(5) 
P2 0.0811(10) 0.0525(9) 0.0547(9) 0.0047(5) 0.0042(5) 0.0044(5) 
N1 0.078(3) 0.065(2) 0.061(2) 0.0024(19) 0.0086(19) 0.0081(19) 
N3 0.088(3) 0.075(3) 0.055(2) -0.007(2) -0.002(2) 0.004(2) 
C2 0.097(4) 0.064(3) 0.083(4) 0.012(3) 0.010(3) 0.013(3) 
C1C 0.090(3) 0.047(2) 0.062(3) 0.0041(19) 0.001(2) -0.001(2) 
C1B 0.079(3) 0.050(2) 0.053(2) 0.0013(18) 0.003(2) 0.0022(19) 
C1A 0.072(3) 0.051(2) 0.060(3) -0.001(2) 0.006(2) 0.000(2) 
C1D 0.079(3) 0.066(3) 0.055(2) 0.004(2) -0.001(2) -0.002(2) 
C2C 0.107(4) 0.055(3) 0.064(3) -0.001(2) 0.001(3) 0.001(3) 
C2B 0.080(3) 0.057(3) 0.075(3) 0.003(2) 0.000(3) 0.006(2) 
C2D 0.097(4) 0.070(3) 0.065(3) 0.002(2) -0.004(3) -0.003(3) 
C2A 0.078(3) 0.070(3) 0.066(3) -0.001(2) 0.000(2) -0.005(2) 
C3B 0.097(4) 0.061(3) 0.091(4) 0.003(3) 0.003(3) 0.012(3) 
C3A 0.081(3) 0.073(3) 0.093(4) 0.007(3) 0.006(3) -0.013(3) 
C3C 0.123(5) 0.059(3) 0.085(4) -0.009(3) -0.022(3) -0.002(3) 
C3D 0.099(4) 0.093(4) 0.078(4) -0.021(3) -0.010(3) 0.001(4) 
C4C 0.099(4) 0.062(3) 0.109(5) 0.000(3) -0.013(3) -0.015(3) 
C4D 0.094(4) 0.127(5) 0.059(3) -0.006(3) -0.007(3) 0.000(4) 
C4B 0.104(4) 0.054(3) 0.083(4) 0.001(3) 0.012(3) -0.002(3) 
C4A 0.098(4) 0.076(4) 0.086(4) 0.005(3) 0.027(3) -0.005(3) 
C5C 0.088(4) 0.074(4) 0.091(4) 0.017(3) 0.004(3) -0.003(3) 
C5D 0.103(5) 0.117(5) 0.065(3) 0.022(3) -0.010(3) -0.008(4) 
C5A 0.100(4) 0.072(3) 0.066(3) -0.006(2) 0.021(3) -0.003(3) 
C5B 0.094(4) 0.059(3) 0.069(3) -0.004(2) 0.006(3) -0.008(3) 
C6C 0.096(4) 0.057(3) 0.065(3) 0.007(2) 0.002(3) -0.006(3) 
C6A 0.095(4) 0.059(3) 0.058(3) -0.002(2) 0.009(2) -0.004(3) 
C6B 0.082(3) 0.056(2) 0.058(3) 0.004(2) 0.005(2) -0.002(2) 
C6D 0.096(4) 0.081(4) 0.066(3) 0.018(3) -0.004(3) -0.009(3) 
C11 0.079(3) 0.087(4) 0.094(5) 0.000(3) 0.003(3) -0.007(3) 
C12 0.099(4) 0.087(4) 0.073(3) -0.013(3) 0.006(3) 0.017(3) 
C13 0.081(3) 0.081(4) 0.073(3) 0.005(3) 0.002(3) 0.018(3) 
C31 0.092(4) 0.070(3) 0.055(3) -0.007(2) -0.005(2) 0.008(3) 
C32 0.124(6) 0.103(5) 0.060(3) 0.001(3) 0.011(3) -0.005(4) 
C34 0.082(3) 0.060(3) 0.053(2) 0.0026(19) -0.006(2) 0.002(2) 
C33 0.120(6) 0.084(4) 0.083(4) -0.029(3) -0.007(4) 0.007(4) 
N50 0.122(6) 0.111(5) 0.141(7) -0.029(5) -0.037(5) 0.013(5) 
O51 0.175(7) 0.124(5) 0.155(7) -0.015(5) 0.020(6) -0.017(5) 
O50 0.158(7) 0.136(6) 0.176(8) -0.009(5) -0.024(5) -0.019(5) 
O52 0.141(6) 0.208(10) 0.179(8) -0.044(7) -0.011(5) 0.048(6) 
N60 0.108(7) 0.160(9) 0.126(7) 0.017(7) 0.029(6) -0.006(7) 
O60 0.232(13) 0.233(12) 0.106(6) 0.014(7) -0.003(8) -0.012(11) 
O61 0.225(14) 0.221(10) 0.265(16) 0.105(11) 0.072(12) 0.014(12) 
O62 0.175(10) 0.265(13) 0.103(6) -0.006(7) -0.003(6) -0.097(9) 
O1W 0.108(4) 0.131(5) 0.095(4) -0.022(3) 0.006(3) 0.002(3) 
O2W 0.377(19) 0.094(5) 0.311(16) -0.013(7) 0.215(15) -0.044(8) 

_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 
Pd N1 2.172(5) . ? 
Pd P2 2.2432(13) . ? 
Pd P1 2.2787(13) . ? 
Pd Cl1 2.3727(13) . ? 
P1 C1A 1.812(5) . ? 
P1 C1B 1.812(5) . ? 
P1 C34 1.831(5) . ? 
P2 C1D 1.804(5) . ? 
P2 C1C 1.811(6) . ? 
P2 C2 1.831(7) . ? 
N1 C13 1.476(7) . ? 
N1 C11 1.492(8) . ? 
N1 C12 1.500(8) . ? 
N3 C32 1.460(9) . ? 
N3 C33 1.489(9) . ? 
N3 C31 1.499(7) . ? 
N3 H3 0.9100 . ? 
C2 C13 1.515(10) . ? 
C2 H2A 0.9700 . ? 
C2 H2B 0.9700 . ? 
C1C C6C 1.383(9) . ? 
C1C C2C 1.410(8) . ? 
C1B C6B 1.394(8) . ? 
C1B C2B 1.395(8) . ? 
C1A C2A 1.389(8) . ? 
C1A C6A 1.393(8) . ? 
C1D C2D 1.382(8) . ? 
C1D C6D 1.388(8) . ? 
C2C C3C 1.376(10) . ? 
C2C H2C 0.9300 . ? 
C2B C3B 1.385(8) . ? 
C2B H2B1 0.9300 . ? 
C2D C3D 1.386(9) . ? 
C2D H2D 0.9300 . ? 
C2A C3A 1.377(9) . ? 
C2A H2A1 0.9300 . ? 
C3B C4B 1.382(10) . ? 
C3B H3B 0.9300 . ? 
C3A C4A 1.355(10) . ? 
C3A H3A 0.9300 . ? 
C3C C4C 1.368(11) . ? 
C3C H3C 0.9300 . ? 
C3D C4D 1.378(12) . ? 
C3D H3D 0.9300 . ? 
C4C C5C 1.401(11) . ? 
C4C H4C 0.9300 . ? 
C4D C5D 1.396(12) . ? 
C4D H4D 0.9300 . ? 
C4B C5B 1.386(9) . ? 
C4B H4B 0.9300 . ? 
C4A C5A 1.385(10) . ? 
C4A H4A 0.9300 . ? 
C5C C6C 1.390(9) . ? 
C5C H5C 0.9300 . ? 
C5D C6D 1.355(10) . ? 
C5D H5D 0.9300 . ? 
C5A C6A 1.386(9) . ? 
C5A H5A 0.9300 . ? 
C5B C6B 1.389(7) . ? 
C5B H5B 0.9300 . ? 
C6C H6C 0.9300 . ? 
C6A H6A 0.9300 . ? 
C6B H6B 0.9300 . ? 
C6D H6D 0.9300 . ? 
C11 H11A 0.9600 . ? 
C11 H11B 0.9600 . ? 
C11 H11C 0.9600 . ? 
C12 H12A 0.9600 . ? 
C12 H12B 0.9600 . ? 
C12 H12C 0.9600 . ? 
C13 H13A 0.9700 . ? 
C13 H13B 0.9700 . ? 
C31 C34 1.518(8) . ? 
C31 H31A 0.9700 . ? 
C31 H31B 0.9700 . ? 
C32 H32A 0.9600 . ? 
C32 H32B 0.9600 . ? 
C32 H32C 0.9600 . ? 
C34 H34A 0.9700 . ? 
C34 H34B 0.9700 . ? 
C33 H33A 0.9600 . ? 
C33 H33B 0.9600 . ? 
C33 H33C 0.9600 . ? 
N50 O51 1.189(12) . ? 
N50 O52 1.220(13) . ? 
N50 O50 1.274(13) . ? 
N60 O62 1.112(12) . ? 
N60 O61 1.249(13) . ? 
N60 O60 1.278(12) . ? 

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 
N1 Pd P2 84.32(13) . . ? 
N1 Pd P1 176.66(12) . . ? 
P2 Pd P1 98.61(5) . . ? 
N1 Pd Cl1 91.58(13) . . ? 
P2 Pd Cl1 173.64(5) . . ? 
P1 Pd Cl1 85.36(5) . . ? 
C1A P1 C1B 103.1(2) . . ? 
C1A P1 C34 105.2(3) . . ? 
C1B P1 C34 105.7(2) . . ? 
C1A P1 Pd 123.04(18) . . ? 
C1B P1 Pd 110.64(18) . . ? 
C34 P1 Pd 107.87(19) . . ? 
C1D P2 C1C 108.4(3) . . ? 
C1D P2 C2 106.2(3) . . ? 
C1C P2 C2 106.3(3) . . ? 
C1D P2 Pd 115.79(19) . . ? 
C1C P2 Pd 118.06(18) . . ? 
C2 P2 Pd 100.6(2) . . ? 
C13 N1 C11 108.9(5) . . ? 
C13 N1 C12 110.0(5) . . ? 
C11 N1 C12 108.1(5) . . ? 
C13 N1 Pd 113.0(4) . . ? 
C11 N1 Pd 111.0(4) . . ? 
C12 N1 Pd 105.7(4) . . ? 
C32 N3 C33 111.9(6) . . ? 
C32 N3 C31 113.2(5) . . ? 
C33 N3 C31 108.1(5) . . ? 
C32 N3 H3 107.8 . . ? 
C33 N3 H3 107.8 . . ? 
C31 N3 H3 107.8 . . ? 
C13 C2 P2 106.7(4) . . ? 
C13 C2 H2A 110.4 . . ? 
P2 C2 H2A 110.4 . . ? 
C13 C2 H2B 110.4 . . ? 
P2 C2 H2B 110.4 . . ? 
H2A C2 H2B 108.6 . . ? 
C6C C1C C2C 119.7(6) . . ? 
C6C C1C P2 123.7(5) . . ? 
C2C C1C P2 116.5(5) . . ? 
C6B C1B C2B 119.9(5) . . ? 
C6B C1B P1 120.7(4) . . ? 
C2B C1B P1 119.4(4) . . ? 
C2A C1A C6A 118.6(5) . . ? 
C2A C1A P1 123.6(4) . . ? 
C6A C1A P1 117.8(4) . . ? 
C2D C1D C6D 119.3(6) . . ? 
C2D C1D P2 120.8(4) . . ? 
C6D C1D P2 119.9(5) . . ? 
C3C C2C C1C 119.8(6) . . ? 
C3C C2C H2C 120.1 . . ? 
C1C C2C H2C 120.1 . . ? 
C3B C2B C1B 119.8(6) . . ? 
C3B C2B H2B1 120.1 . . ? 
C1B C2B H2B1 120.1 . . ? 
C1D C2D C3D 119.8(6) . . ? 
C1D C2D H2D 120.1 . . ? 
C3D C2D H2D 120.1 . . ? 
C3A C2A C1A 119.8(6) . . ? 
C3A C2A H2A1 120.1 . . ? 
C1A C2A H2A1 120.1 . . ? 
C4B C3B C2B 120.0(6) . . ? 
C4B C3B H3B 120.0 . . ? 
C2B C3B H3B 120.0 . . ? 
C4A C3A C2A 121.5(6) . . ? 
C4A C3A H3A 119.2 . . ? 
C2A C3A H3A 119.2 . . ? 
C4C C3C C2C 120.7(6) . . ? 
C4C C3C H3C 119.7 . . ? 
C2C C3C H3C 119.7 . . ? 
C4D C3D C2D 120.4(7) . . ? 
C4D C3D H3D 119.8 . . ? 
C2D C3D H3D 119.8 . . ? 
C3C C4C C5C 120.1(6) . . ? 
C3C C4C H4C 119.9 . . ? 
C5C C4C H4C 119.9 . . ? 
C3D C4D C5D 119.2(6) . . ? 
C3D C4D H4D 120.4 . . ? 
C5D C4D H4D 120.4 . . ? 
C3B C4B C5B 120.8(6) . . ? 
C3B C4B H4B 119.6 . . ? 
C5B C4B H4B 119.6 . . ? 
C3A C4A C5A 119.8(6) . . ? 
C3A C4A H4A 120.1 . . ? 
C5A C4A H4A 120.1 . . ? 
C6C C5C C4C 119.9(7) . . ? 
C6C C5C H5C 120.1 . . ? 
C4C C5C H5C 120.1 . . ? 
C6D C5D C4D 120.1(7) . . ? 
C6D C5D H5D 119.9 . . ? 
C4D C5D H5D 119.9 . . ? 
C4A C5A C6A 119.5(6) . . ? 
C4A C5A H5A 120.2 . . ? 
C6A C5A H5A 120.2 . . ? 
C4B C5B C6B 119.5(6) . . ? 
C4B C5B H5B 120.3 . . ? 
C6B C5B H5B 120.3 . . ? 
C1C C6C C5C 119.8(6) . . ? 
C1C C6C H6C 120.1 . . ? 
C5C C6C H6C 120.1 . . ? 
C5A C6A C1A 120.6(6) . . ? 
C5A C6A H6A 119.7 . . ? 
C1A C6A H6A 119.7 . . ? 
C5B C6B C1B 120.0(5) . . ? 
C5B C6B H6B 120.0 . . ? 
C1B C6B H6B 120.0 . . ? 
C5D C6D C1D 121.0(7) . . ? 
C5D C6D H6D 119.5 . . ? 
C1D C6D H6D 119.5 . . ? 
N1 C11 H11A 109.5 . . ? 
N1 C11 H11B 109.5 . . ? 
H11A C11 H11B 109.5 . . ? 
N1 C11 H11C 109.5 . . ? 
H11A C11 H11C 109.5 . . ? 
H11B C11 H11C 109.5 . . ? 
N1 C12 H12A 109.5 . . ? 
N1 C12 H12B 109.5 . . ? 
H12A C12 H12B 109.5 . . ? 
N1 C12 H12C 109.5 . . ? 
H12A C12 H12C 109.5 . . ? 
H12B C12 H12C 109.5 . . ? 
N1 C13 C2 110.7(5) . . ? 
N1 C13 H13A 109.5 . . ? 
C2 C13 H13A 109.5 . . ? 
N1 C13 H13B 109.5 . . ? 
C2 C13 H13B 109.5 . . ? 
H13A C13 H13B 108.1 . . ? 
N3 C31 C34 114.0(5) . . ? 
N3 C31 H31A 108.8 . . ? 
C34 C31 H31A 108.8 . . ? 
N3 C31 H31B 108.8 . . ? 
C34 C31 H31B 108.8 . . ? 
H31A C31 H31B 107.6 . . ? 
N3 C32 H32A 109.5 . . ? 
N3 C32 H32B 109.5 . . ? 
H32A C32 H32B 109.5 . . ? 
N3 C32 H32C 109.5 . . ? 
H32A C32 H32C 109.5 . . ? 
H32B C32 H32C 109.5 . . ? 
C31 C34 P1 110.4(4) . . ? 
C31 C34 H34A 109.6 . . ? 
P1 C34 H34A 109.6 . . ? 
C31 C34 H34B 109.6 . . ? 
P1 C34 H34B 109.6 . . ? 
H34A C34 H34B 108.1 . . ? 
N3 C33 H33A 109.5 . . ? 
N3 C33 H33B 109.5 . . ? 
H33A C33 H33B 109.5 . . ? 
N3 C33 H33C 109.5 . . ? 
H33A C33 H33C 109.5 . . ? 
H33B C33 H33C 109.5 . . ? 
O51 N50 O52 126.0(13) . . ? 
O51 N50 O50 118.6(11) . . ? 
O52 N50 O50 115.5(11) . . ? 
O62 N60 O61 126.5(13) . . ? 
O62 N60 O60 120.9(13) . . ? 
O61 N60 O60 112.2(13) . . ? 

loop_ 
_geom_torsion_atom_site_label_1 
_geom_torsion_atom_site_label_2 
_geom_torsion_atom_site_label_3 
_geom_torsion_atom_site_label_4 
_geom_torsion 
_geom_torsion_site_symmetry_1 
_geom_torsion_site_symmetry_2 
_geom_torsion_site_symmetry_3 
_geom_torsion_site_symmetry_4 
_geom_torsion_publ_flag 
N1 Pd P1 C1A -153(2) . . . . ? 
P2 Pd P1 C1A -1.2(2) . . . . ? 
Cl1 Pd P1 C1A -176.2(2) . . . . ? 
N1 Pd P1 C1B 85(2) . . . . ? 
P2 Pd P1 C1B -123.48(17) . . . . ? 
Cl1 Pd P1 C1B 61.51(17) . . . . ? 
N1 Pd P1 C34 -30(2) . . . . ? 
P2 Pd P1 C34 121.31(19) . . . . ? 
Cl1 Pd P1 C34 -53.70(19) . . . . ? 
N1 Pd P2 C1D -97.3(2) . . . . ? 
P1 Pd P2 C1D 84.3(2) . . . . ? 
Cl1 Pd P2 C1D -147.3(5) . . . . ? 
N1 Pd P2 C1C 131.7(2) . . . . ? 
P1 Pd P2 C1C -46.7(2) . . . . ? 
Cl1 Pd P2 C1C 81.7(5) . . . . ? 
N1 Pd P2 C2 16.6(3) . . . . ? 
P1 Pd P2 C2 -161.8(3) . . . . ? 
Cl1 Pd P2 C2 -33.4(6) . . . . ? 
P2 Pd N1 C13 10.1(4) . . . . ? 
P1 Pd N1 C13 162(2) . . . . ? 
Cl1 Pd N1 C13 -174.7(4) . . . . ? 
P2 Pd N1 C11 132.8(4) . . . . ? 
P1 Pd N1 C11 -76(2) . . . . ? 
Cl1 Pd N1 C11 -52.1(4) . . . . ? 
P2 Pd N1 C12 -110.2(4) . . . . ? 
P1 Pd N1 C12 41(2) . . . . ? 
Cl1 Pd N1 C12 64.9(4) . . . . ? 
C1D P2 C2 C13 78.9(5) . . . . ? 
C1C P2 C2 C13 -165.8(4) . . . . ? 
Pd P2 C2 C13 -42.1(5) . . . . ? 
C1D P2 C1C C6C -7.6(6) . . . . ? 
C2 P2 C1C C6C -121.4(5) . . . . ? 
Pd P2 C1C C6C 126.6(4) . . . . ? 
C1D P2 C1C C2C 174.1(4) . . . . ? 
C2 P2 C1C C2C 60.3(5) . . . . ? 
Pd P2 C1C C2C -51.7(5) . . . . ? 
C1A P1 C1B C6B -119.6(4) . . . . ? 
C34 P1 C1B C6B 130.3(4) . . . . ? 
Pd P1 C1B C6B 13.7(5) . . . . ? 
C1A P1 C1B C2B 57.8(5) . . . . ? 
C34 P1 C1B C2B -52.4(5) . . . . ? 
Pd P1 C1B C2B -168.9(4) . . . . ? 
C1B P1 C1A C2A -124.4(5) . . . . ? 
C34 P1 C1A C2A -13.8(5) . . . . ? 
Pd P1 C1A C2A 109.9(5) . . . . ? 
C1B P1 C1A C6A 55.8(5) . . . . ? 
C34 P1 C1A C6A 166.4(4) . . . . ? 
Pd P1 C1A C6A -69.8(5) . . . . ? 
C1C P2 C1D C2D 125.0(5) . . . . ? 
C2 P2 C1D C2D -121.1(6) . . . . ? 
Pd P2 C1D C2D -10.3(6) . . . . ? 
C1C P2 C1D C6D -54.9(6) . . . . ? 
C2 P2 C1D C6D 59.1(6) . . . . ? 
Pd P2 C1D C6D 169.8(4) . . . . ? 
C6C C1C C2C C3C -1.6(9) . . . . ? 
P2 C1C C2C C3C 176.7(5) . . . . ? 
C6B C1B C2B C3B -2.1(9) . . . . ? 
P1 C1B C2B C3B -179.5(5) . . . . ? 
C6D C1D C2D C3D 2.9(10) . . . . ? 
P2 C1D C2D C3D -177.0(5) . . . . ? 
C6A C1A C2A C3A -1.7(9) . . . . ? 
P1 C1A C2A C3A 178.5(5) . . . . ? 
C1B C2B C3B C4B 2.4(10) . . . . ? 
C1A C2A C3A C4A 1.6(10) . . . . ? 
C1C C2C C3C C4C 0.8(10) . . . . ? 
C1D C2D C3D C4D 0.4(11) . . . . ? 
C2C C3C C4C C5C 0.5(11) . . . . ? 
C2D C3D C4D C5D -4.0(12) . . . . ? 
C2B C3B C4B C5B -1.1(10) . . . . ? 
C2A C3A C4A C5A 0.2(11) . . . . ? 
C3C C4C C5C C6C -1.1(10) . . . . ? 
C3D C4D C5D C6D 4.3(12) . . . . ? 
C3A C4A C5A C6A -2.0(10) . . . . ? 
C3B C4B C5B C6B -0.6(10) . . . . ? 
C2C C1C C6C C5C 1.0(9) . . . . ? 
P2 C1C C6C C5C -177.2(5) . . . . ? 
C4C C5C C6C C1C 0.3(9) . . . . ? 
C4A C5A C6A C1A 1.9(9) . . . . ? 
C2A C1A C6A C5A -0.1(9) . . . . ? 
P1 C1A C6A C5A 179.7(5) . . . . ? 
C4B C5B C6B C1B 0.9(8) . . . . ? 
C2B C1B C6B C5B 0.4(8) . . . . ? 
P1 C1B C6B C5B 177.8(4) . . . . ? 
C4D C5D C6D C1D -1.1(11) . . . . ? 
C2D C1D C6D C5D -2.5(10) . . . . ? 
P2 C1D C6D C5D 177.4(6) . . . . ? 
C11 N1 C13 C2 -164.8(6) . . . . ? 
C12 N1 C13 C2 77.0(6) . . . . ? 
Pd N1 C13 C2 -40.9(6) . . . . ? 
P2 C2 C13 N1 55.3(6) . . . . ? 
C32 N3 C31 C34 -59.5(8) . . . . ? 
C33 N3 C31 C34 176.0(6) . . . . ? 
N3 C31 C34 P1 178.6(4) . . . . ? 
C1A P1 C34 C31 88.7(5) . . . . ? 
C1B P1 C34 C31 -162.6(4) . . . . ? 
Pd P1 C34 C31 -44.2(4) . . . . ? 

_diffrn_measured_fraction_theta_max    0.947 
_diffrn_reflns_theta_full              73.91 
_diffrn_measured_fraction_theta_full   0.947 
_refine_diff_density_max    0.926 
_refine_diff_density_min   -1.015 
_refine_diff_density_rms    0.082
# = = = END 

data_CRYSTALS_cif #(Figure 7)

_database_code_CSD	152974

_audit_creation_date        96-12-13
_audit_creation_method      CRYSTALS
#  SBT004
_computing_data_collection 'Stoe DIF4 (Stoe and Cie, 1990a)'
_computing_cell_refinement 'Stoe DIF4'
_computing_data_reduction  'Stoe REDU4 (Stoe and Cie, 1990b)'
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_publication_material
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_molecular_graphics
;
CAMERON (Watkin, Prout & Pearce,  1996)
;
_computing_structure_solution 'SIR92 (Giacovazzo et al, 1992)'

_chemical_melting_point                    ?
_diffrn_radiation_monochromator      graphite
_diffrn_measurement_device     'Stoe Stadi-4 diffractometer'
_refine_ls_matrix_type                   full
_refine_ls_weighting_scheme
;
Chebychev polynomial (Carruthers & Watkin, 1979)
;
_atom_sites_solution_primary   Direct_Methods
_atom_sites_solution_hydrogens       Geometric
_refine_ls_hydrogen_treatment
;
H atoms placed geometrically after each cycle
;
_chemical_name_systematic
;
# IUPAC name, in full
?
;
_cell_length_a 10.141(1)
_cell_angle_alpha 90
_cell_length_b 18.817(2)
_cell_angle_beta  101.25(1)
_cell_length_c 20.230(2)
_cell_angle_gamma 90
_cell_volume  3786.31
_symmetry_cell_setting 'Monoclinic '
_symmetry_space_group_name_H-M 'P 1 21/c 1 '
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'-x,-y,-z'
'-x,y+1/2,-z+1/2'
'x,-y+1/2,z+1/2'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'C   '    0.0020    0.0020    2.3100   20.8439
1.0200   10.2075    1.5886    0.5687    0.8650   51.6512    0.2156
'International_Tables_Vol_IV_Table_2.2B'
'H   '    0.0000    0.0000    0.4930   10.5109
0.3229   26.1257    0.1402    3.1424    0.0408   57.7997    0.0030
'International_Tables_Vol_IV_Table_2.2B'
'N   '    0.0040    0.0030   12.2126    0.0057
3.1322    9.8933    2.0125   28.9975    1.1663    0.5826  -11.5290
'International_Tables_Vol_IV_Table_2.2B'
'Cl  '    0.1320    0.1590   11.4604    0.0104
7.1964    1.1662    6.2556   18.5194    1.6455   47.7784   -9.5574
'International_Tables_Vol_IV_Table_2.2B'
'P   '    0.0900    0.0950    6.4345    1.9067
4.1791   27.1570    1.7800    0.5260    1.4908   68.1645    1.1149
'International_Tables_Vol_IV_Table_2.2B'
'Pt  '   -2.3520    8.3880   27.0059    1.5129
17.7639    8.8117   15.7131    0.4246    5.7837   38.6103   11.6883
'International_Tables_Vol_IV_Table_2.2B'
_chemical_formula_sum
' C35 H46 Pt1 Cl4 P2 N2 '
_chemical_formula_moiety
' C35 H46 Pt1 Cl4 P2 N2 '
_chemical_compound_source
;
?
;
_chemical_formula_weight   893.61
_cell_measurement_reflns_used       54
_cell_measurement_theta_min       13
_cell_measurement_theta_max       14
_cell_measurement_temperature      220
_cell_formula_units_Z     4.00
_exptl_crystal_description ' tablet '
_exptl_crystal_colour ' colourless '
_exptl_crystal_size_min 0.04
_exptl_crystal_size_mid 0.16
_exptl_crystal_size_max 0.16
_exptl_crystal_density_diffrn 1.57
_exptl_crystal_density_meas ?
_exptl_crystal_F_000 1777.39
_exptl_absorpt_coefficient_mu 4.14
_exptl_absorpt_correction_type Psi-scans
_exptl_absorpt_correction_t_min 0.469
_exptl_absorpt_correction_t_max 0.629

_diffrn_standards_interval_time ?
_diffrn_standards_interval_count ?
_diffrn_standards_number 3
_diffrn_standards_decay_% 10.00
_diffrn_ambient_temperature        220
_diffrn_reflns_number 11044
_reflns_number_total 6096
_diffrn_reflns_av_R_equivalents 0.05
_reflns_number_observed 4543
_diffrn_reflns_theta_min 2.50
_diffrn_reflns_theta_max 25.00
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 22
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_limit_l_max 24
_reflns_limit_h_min -12
_reflns_limit_h_max 11
_reflns_limit_k_min 0
_reflns_limit_k_max 22
_reflns_limit_l_min 0
_reflns_limit_l_max 24
_reflns_observed_criterion  >2.00\s(I)
_refine_diff_density_min -1.33
_refine_diff_density_max 1.12
_refine_ls_number_reflns 4543
_refine_ls_number_parameters 398
_refine_ls_R_factor_obs 0.0524
_refine_ls_wR_factor_obs 0.0538
_refine_ls_goodness_of_fit_obs 1.0694
_refine_ls_shift/esd_max 0.051062
_refine_ls_abs_structure_details ' from Flack enantiopole 0.000'
_refine_ls_structure_factor_coef F
_diffrn_radiation_type       'Mo K\a'
_diffrn_radiation_wavelength      0.71073
_diffrn_measurement_method 2\q/\w

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_thermal_displace_type
PT1 0.70396(4) 0.94853(2) 0.27060(2) 0.0228 1.0000 Uani
CL1 0.8389(3) 0.8569(1) 0.3271(1) 0.0385 1.0000 Uani
CL2 0.7669(3) 0.9096(1) 0.1702(1) 0.0369 1.0000 Uani
P1 0.6028(2) 1.0371(1) 0.2052(1) 0.0225 1.0000 Uani
C11 0.7232(9) 1.0806(6) 0.1605(5) 0.0324 1.0000 Uani
C21 0.8642(9) 1.0921(6) 0.2034(4) 0.0374 1.0000 Uani
C31 0.951(1) 1.1359(5) 0.1634(5) 0.0489 1.0000 Uani
N41 0.9602(7) 1.1061(5) 0.1001(3) 0.0484 1.0000 Uani
C51 1.029(1) 1.0374(8) 0.1091(6) 0.0677 1.0000 Uani
C61 1.032(1) 1.1518(8) 0.0621(6) 0.0772 1.0000 Uani
C111 0.5282(8) 1.1131(3) 0.2398(4) 0.0162 1.0000 Uani
C211 0.3959(8) 1.1333(4) 0.2172(4) 0.0334 1.0000 Uani
C311 0.3471(7) 1.1962(5) 0.2382(5) 0.0345 1.0000 Uani
C411 0.432(1) 1.2400(4) 0.2829(5) 0.0394 1.0000 Uani
C511 0.5651(9) 1.2210(5) 0.3076(5) 0.0373 1.0000 Uani
C611 0.6114(7) 1.1576(5) 0.2864(4) 0.0324 1.0000 Uani
C121 0.4715(8) 1.0037(4) 0.1368(3) 0.0248 1.0000 Uani
C221 0.415(1) 0.9371(5) 0.1437(4) 0.0364 1.0000 Uani
C321 0.321(1) 0.9085(4) 0.0917(4) 0.0392 1.0000 Uani
C421 0.2840(8) 0.9468(6) 0.0333(4) 0.0384 1.0000 Uani
C521 0.337(1) 1.0126(5) 0.0265(3) 0.0350 1.0000 Uani
C621 0.4317(9) 1.0416(4) 0.0788(4) 0.0304 1.0000 Uani
P2 0.6339(3) 0.9736(1) 0.3670(1) 0.0262 1.0000 Uani
C12 0.620(1) 0.8945(4) 0.4171(4) 0.0289 1.0000 Uani
C22 0.5358(9) 0.8328(5) 0.3824(4) 0.0318 1.0000 Uani
C32 0.570(1) 0.7646(4) 0.4239(4) 0.0401 1.0000 Uani
N42 0.544(1) 0.7691(4) 0.4913(4) 0.0460 1.0000 Uani
C52 0.400(2) 0.7646(9) 0.4902(6) 0.0824 1.0000 Uani
C62 0.609(2) 0.7139(7) 0.5337(6) 0.0694 1.0000 Uani
C112 0.4660(6) 1.0125(4) 0.3560(4) 0.0265 1.0000 Uani
C212 0.3610(8) 0.9786(4) 0.3134(4) 0.0267 1.0000 Uani
C312 0.2321(8) 1.0037(5) 0.3048(5) 0.0384 1.0000 Uani
C412 0.2060(7) 1.0668(5) 0.3373(5) 0.0387 1.0000 Uani
C512 0.3086(9) 1.1021(4) 0.3807(5) 0.0353 1.0000 Uani
C612 0.4365(7) 1.0755(4) 0.3893(4) 0.0257 1.0000 Uani
C122 0.7501(8) 1.0282(5) 0.4251(3) 0.0248 1.0000 Uani
C222 0.8651(9) 1.0541(6) 0.4058(3) 0.0325 1.0000 Uani
C322 0.9618(9) 1.0912(7) 0.4517(5) 0.0492 1.0000 Uani
C422 0.939(1) 1.1036(6) 0.5157(5) 0.0463 1.0000 Uani
C522 0.826(1) 1.0782(6) 0.5355(4) 0.0412 1.0000 Uani
C622 0.7305(8) 1.0397(5) 0.4905(4) 0.0327 1.0000 Uani
C20 0.955(2) 0.308(1) 0.287(1) 0.1043 1.0000 Uani
CL21 0.9568(6) 0.2499(4) 0.3553(3) 0.1238 1.0000 Uani
CL22 0.8070(5) 0.3072(3) 0.2306(3) 0.0917 1.0000 Uani
H111 0.6858 1.1280 0.1442 0.0222 1.0000 Uiso
H112 0.7322 1.0503 0.1209 0.0222 1.0000 Uiso
H211 0.8565 1.1181 0.2455 0.0529 1.0000 Uiso
H212 0.9079 1.0449 0.2153 0.0529 1.0000 Uiso
H311 0.9099 1.1844 0.1554 0.0407 1.0000 Uiso
H312 1.0433 1.1401 0.1911 0.0407 1.0000 Uiso
H511 1.0345 1.0172 0.0640 0.0766 1.0000 Uiso
H512 1.1213 1.0439 0.1364 0.0766 1.0000 Uiso
H513 0.9771 1.0041 0.1330 0.0766 1.0000 Uiso
H611 1.0369 1.1288 0.0180 0.0912 1.0000 Uiso
H612 0.9845 1.1984 0.0538 0.0912 1.0000 Uiso
H613 1.1255 1.1598 0.0882 0.0912 1.0000 Uiso 
H2111 0.3347 1.1018 0.1852 0.0174 1.0000 Uiso
H3111 0.2513 1.2101 0.2214 0.0398 1.0000 Uiso
H4111 0.3968 1.2858 0.2974 0.0389 1.0000 Uiso
H5111 0.6257 1.2524 0.3399 0.0398 1.0000 Uiso
H6111 0.7063 1.1427 0.3046 0.0174 1.0000 Uiso
H2211 0.4420 0.9099 0.1867 0.0267 1.0000 Uiso
H3211 0.2805 0.8607 0.0965 0.0362 1.0000 Uiso
H4211 0.2172 0.9263 -0.0049 0.0400 1.0000 Uiso
H5211 0.3085 1.0399 -0.0163 0.0308 1.0000 Uiso
H6211 0.4700 1.0900 0.0740 0.0347 1.0000 Uiso
H121 0.5791 0.9094 0.4562 0.0262 1.0000 Uiso
H122 0.7127 0.8762 0.4340 0.0262 1.0000 Uiso
H221 0.4381 0.8439 0.3785 0.0410 1.0000 Uiso
H222 0.5559 0.8258 0.3364 0.0410 1.0000 Uiso
H321 0.6678 0.7541 0.4270 0.0321 1.0000 Uiso
H322 0.5153 0.7248 0.3999 0.0321 1.0000 Uiso
H521 0.3836 0.7678 0.5372 0.0903 1.0000 Uiso
H522 0.3530 0.8046 0.4627 0.0903 1.0000 Uiso
H523 0.3648 0.7183 0.4698 0.0903 1.0000 Uiso
H621 0.5887 0.7189 0.5798 0.0695 1.0000 Uiso
H622 0.7087 0.7174 0.5364 0.0695 1.0000 Uiso
H623 0.5768 0.6667 0.5144 0.0695 1.0000 Uiso
H2121 0.3800 0.9350 0.2886 0.0291 1.0000 Uiso
H3121 0.1570 0.9772 0.2756 0.0411 1.0000 Uiso
H4121 0.1127 1.0866 0.3290 0.0382 1.0000 Uiso
H5121 0.2893 1.1460 0.4051 0.0411 1.0000 Uiso
H6121 0.5111 1.1009 0.4198 0.0291 1.0000 Uiso
H2221 0.8787 1.0463 0.3587 0.0495 1.0000 Uiso
H3221 1.0461 1.1084 0.4383 0.0338 1.0000 Uiso
H4221 1.0061 1.1315 0.5483 0.0495 1.0000 Uiso
H5221 0.8122 1.0873 0.5823 0.0334 1.0000 Uiso
H6221 0.6487 1.0205 0.5050 0.0411 1.0000 Uiso
H21 0.9721 0.3571 0.3042 0.1274 1.0000 Uiso
H22 1.0277 0.2931 0.2626 0.1274 1.0000 Uiso
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 0.0256(2) 0.0261(2) 0.0174(2) -0.0018(2) 0.0012(1) 0.0024(2)
CL1 0.045(1) 0.042(2) 0.032(1) 0.003(1) -0.000(1) 0.014(1)
CL2 0.048(2) 0.043(1) 0.027(1) -0.006(1) 0.008(1) 0.009(1)
P1 0.025(1) 0.029(1) 0.016(1) -0.0011(9) 0.0009(8) 0.0009(9)
C11 0.024(5) 0.046(6) 0.035(5) 0.008(5) 0.010(4) 0.001(4)
C21 0.038(6) 0.073(8) 0.024(5) -0.005(5) 0.014(4) -0.013(6)
C31 0.038(6) 0.09(1) 0.041(6) -0.014(7) 0.009(5) -0.025(7)
N41 0.042(6) 0.100(9) 0.031(5) -0.010(5) 0.011(4) -0.017(6)
C51 0.049(8) 0.16(2) 0.058(8) -0.04(1) 0.023(7) -0.02(1)
C61 0.07(1) 0.17(2) 0.062(9) 0.01(1) 0.035(8) -0.03(1)
C111 0.037(5) 0.015(4) 0.010(4) 0.004(3) 0.006(3) 0.006(4)
C211 0.033(5) 0.043(6) 0.027(5) -0.002(4) 0.005(4) 0.001(5)
C311 0.043(6) 0.042(6) 0.040(6) 0.014(5) 0.018(5) 0.023(5)
C411 0.073(8) 0.022(5) 0.039(6) -0.001(4) 0.012(6) -0.005(5)
C511 0.052(7) 0.032(6) 0.036(6) -0.010(5) 0.007(5) -0.011(5)
C611 0.026(5) 0.042(6) 0.031(5) -0.003(4) 0.002(4) -0.007(4)
C121 0.027(5) 0.025(5) 0.028(5) -0.009(4) 0.009(4) -0.005(4)
C221 0.042(6) 0.041(7) 0.027(5) 0.003(4) 0.004(4) 0.004(5)
C321 0.047(6) 0.038(6) 0.037(6) -0.010(5) 0.004(5) -0.006(5)
C421 0.033(5) 0.067(7) 0.031(5) -0.015(6) 0.010(4) -0.008(6)
C521 0.047(6) 0.055(7) 0.016(5) 0.002(4) -0.002(4) -0.003(5)
C621 0.036(5) 0.040(6) 0.020(4) 0.003(4) 0.006(4) 0.003(5)
P2 0.033(1) 0.029(1) 0.019(1) 0.0004(9) 0.0045(9) -0.001(1)
C12 0.053(6) 0.023(5) 0.021(5) -0.003(4) 0.009(4) -0.004(4)
C22 0.051(6) 0.026(5) 0.025(5) 0.001(4) 0.002(4) -0.009(5)
C32 0.081(9) 0.033(6) 0.026(5) -0.001(4) 0.008(5) 0.014(6)
N42 0.106(9) 0.034(5) 0.028(5) 0.003(4) 0.013(5) 0.004(6)
C52 0.11(1) 0.09(1) 0.08(1) 0.014(9) 0.04(1) -0.00(1)
C62 0.18(2) 0.045(8) 0.043(8) 0.009(6) -0.002(9) -0.00(1)
C112 0.031(5) 0.026(5) 0.031(5) 0.011(4) 0.010(4) -0.000(4)
C212 0.034(5) 0.032(5) 0.019(4) 0.001(4) 0.006(4) -0.004(4)
C312 0.031(5) 0.057(7) 0.032(5) -0.004(5) 0.002(4) -0.004(5)
C412 0.031(5) 0.057(8) 0.040(6) 0.015(5) 0.011(4) 0.009(5)
C512 0.046(6) 0.032(6) 0.043(6) 0.004(5) 0.024(5) 0.007(5)
C612 0.029(5) 0.036(5) 0.020(4) 0.004(4) 0.006(4) -0.010(4)
C122 0.027(5) 0.040(5) 0.015(4) -0.002(4) -0.007(3) -0.001(4)
C222 0.036(5) 0.046(6) 0.023(4) -0.004(5) -0.001(4) -0.014(5)
C322 0.041(7) 0.069(9) 0.042(7) -0.010(6) 0.001(5) 0.007(6)
C422 0.040(6) 0.057(8) 0.048(7) -0.002(6) -0.014(5) -0.003(6)
C522 0.051(7) 0.059(7) 0.023(5) 0.001(5) -0.005(5) 0.007(6)
C622 0.052(6) 0.035(6) 0.021(4) -0.007(4) -0.004(4) -0.003(5)
C20 0.11(2) 0.16(2) 0.08(1) 0.01(1) 0.02(1) -0.05(1)
CL21 0.116(4) 0.150(5) 0.119(4) 0.040(4) -0.006(4) -0.023(4)
CL22 0.071(3) 0.087(3) 0.129(4) 0.029(3) 0.007(3) -0.000(2)
_refine_ls_extinction_method
'None'
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
PT1 . CL1 . 2.354(2)    yes
PT1 . CL2 . 2.361(2)    yes
PT1 . P1 . 2.247(2)    yes
PT1 . P2 . 2.252(2)    yes
P1 . C11 . 1.847(9)    yes
P1 . C111 . 1.820(6)    yes
P1 . C121 . 1.834(6)    yes
C11 . C21 . 1.54(1)    yes
C11 . H111 . 1.00(1)    no
C11 . H112 . 1.00(1)    no
C21 . C31 . 1.54(1)    yes
C21 . H211 . 1.000(9)    no
C21 . H212 . 1.00(1)    no 
C31 . N41 . 1.42(1)    yes
C31 . H311 . 1.00(1)    no
C31 . H312 . 1.000(9)    no
N41 . C51 . 1.46(1)    yes
N41 . C61 . 1.44(1)    yes
C51 . H511 . 1.00(1)    no
C51 . H512 . 1.00(1)    no
C51 . H513 . 1.00(1)    no
C61 . H611 . 1.00(1)    no
C61 . H612 . 1.00(2)    no
C61 . H613 . 1.00(1)    no
C111 . C211 . 1.384(9)    yes
C111 . C611 . 1.411(9)    yes
C211 . C311 . 1.38(1)    yes
C211 . H2111 . 1.000(6)    no
C311 . C411 . 1.39(1)    yes
C311 . H3111 . 1.000(7)    no
C411 . C511 . 1.39(1)    yes
C411 . H4111 . 1.000(6)    no
C511 . C611 . 1.38(1)    yes
C511 . H5111 . 1.000(6)    no
C611 . H6111 . 1.000(6)    no
C121 . C221 . 1.40(1)    yes
C121 . C621 . 1.364(9)    yes
C221 . C321 . 1.38(1)    yes
C221 . H2211 . 1.000(6)    no
C321 . C421 . 1.37(1)    yes
C321 . H3211 . 1.001(7)    no
C421 . C521 . 1.37(1)    yes
C421 . H4211 . 1.000(6)    no
C521 . C621 . 1.393(9)    yes
C521 . H5211 . 1.000(6)    no
C621 . H6211 . 1.001(6)    no
P2 . C12 . 1.823(9)    yes
P2 . C112 . 1.827(7)    yes
P2 . C122 . 1.813(6)    yes
C12 . C22 . 1.53(1)    yes
C12 . H121 . 1.000(9)    no
C12 . H122 . 1.00(1)    no
C22 . C32 . 1.54(1)    yes
C22 . H221 . 1.000(9)    no
C22 . H222 . 1.000(8)    no
C32 . N42 . 1.44(1)    yes
C32 . H321 . 1.00(1)    no
C32 . H322 . 1.000(9)    no
N42 . C52 . 1.46(1)    yes
N42 . C62 . 1.43(1)    yes
C52 . H521 . 1.00(1)    no
C52 . H522 . 1.00(1)    no
C52 . H523 . 1.00(2)    no
C62 . H621 . 1.00(1)    no
C62 . H622 . 1.00(2)    no
C62 . H623 . 1.00(1)    no
C112 . C212 . 1.387(9)    yes
C112 . C612 . 1.424(9)    yes
C212 . C312 . 1.37(1)    yes
C212 . H2121 . 1.000(6)    no
C312 . C412 . 1.41(1)    yes
C312 . H3121 . 1.000(6)    no
C412 . C512 . 1.39(1)    yes
C412 . H4121 . 1.000(6)    no
C512 . C612 . 1.37(1)    yes
C512 . H5121 . 1.000(6)    no
C612 . H6121 . 1.000(6)    no
C122 . C222 . 1.39(1)    yes
C122 . C622 . 1.392(9)    yes
C222 . C322 . 1.40(1)    yes
C222 . H2221 . 1.000(6)    no
C322 . C422 . 1.38(1)    yes
C322 . H3221 . 1.001(7)    no
C422 . C522 . 1.37(1)    yes
C422 . H4221 . 1.000(7)    no  
C522 . C622 . 1.40(1)    yes
C522 . H5221 . 1.000(7)    no
C622 . H6221 . 1.001(7)    no
C20 . CL21 . 1.76(2)    yes
C20 . CL22 . 1.69(2)    yes
C20 . H21 . 1.00(2)    no
C20 . H22 . 1.00(2)    no

loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
CL1 . PT1 . CL2 . 87.77(9)    no
CL1 . PT1 . P1 . 169.85(9)    no
CL2 . PT1 . P1 . 83.85(8)    no
CL1 . PT1 . P2 . 89.12(9)    no
CL2 . PT1 . P2 . 173.62(9)    no
P1 . PT1 . P2 . 99.76(8)    no
PT1 . P1 . C11 . 110.3(3)    no
PT1 . P1 . C111 . 122.2(3)    no
C11 . P1 . C111 . 101.8(4)    no
PT1 . P1 . C121 . 111.8(3)    no
C11 . P1 . C121 . 103.5(4)    no
C111 . P1 . C121 . 105.3(4)    no
P1 . C11 . C21 . 114.6(5)    no
P1 . C11 . H111 . 108.2(7)    no
C21 . C11 . H111 . 108.2(8)    no
P1 . C11 . H112 . 108.2(7)    no
C21 . C11 . H112 . 108.2(8)    no
H111 . C11 . H112 . 109.5(9)    no
C11 . C21 . C31 . 109.9(3)    no
C11 . C21 . H211 . 109.4(9)    no
C31 . C21 . H211 . 109.4(8)    no
C11 . C21 . H212 . 109.4(9)    no
C31 . C21 . H212 . 109.3(8)    no
H211 . C21 . H212 . 109.4(7)    no
C21 . C31 . N41 . 114.0(3)    no
C21 . C31 . H311 . 108.3(8)    no
N41 . C31 . H311 . 108.3(8)    no
C21 . C31 . H312 . 108.4(8)    no
N41 . C31 . H312 . 108.4(8)    no
H311 . C31 . H312 . 109.4(7)    no
C31 . N41 . C51 . 110.6(3)    no
C31 . N41 . C61 . 112.0(3)    no
C51 . N41 . C61 . 108.4(3)    no
N41 . C51 . H511 . 109.5(12)    no
N41 . C51 . H512 . 109.5(11)    no
H511 . C51 . H512 . 109.5(11)    no
N41 . C51 . H513 . 109.5(10)    no
H511 . C51 . H513 . 109.5(13)    no
H512 . C51 . H513 . 109.5(13)    no
N41 . C61 . H611 . 109.5(10)    no
N41 . C61 . H612 . 109.4(9)    no
H611 . C61 . H612 . 109.5(13)    no
N41 . C61 . H613 . 109.5(10)    no
H611 . C61 . H613 . 109.5(12)    no
H612 . C61 . H613 . 109.5(14)    no
P1 . C111 . C211 . 122.5(4)    no
P1 . C111 . C611 . 118.9(4)    no
C211 . C111 . C611 . 118.2(2)    no
C111 . C211 . C311 . 121.1(2)    no
C111 . C211 . H2111 . 119.4(6)    no
C311 . C211 . H2111 . 119.5(6)    no
C211 . C311 . C411 . 119.6(2)    no
C211 . C311 . H3111 . 120.2(7)    no
C411 . C311 . H3111 . 120.2(7)    no
C311 . C411 . C511 . 121.0(2)    no
C311 . C411 . H4111 . 119.5(7)    no
C511 . C411 . H4111 . 119.5(7)    no
C411 . C511 . C611 . 118.4(2)    no
C411 . C511 . H5111 . 120.8(7)    no
C611 . C511 . H5111 . 120.8(7)    no
C111 . C611 . C511 . 121.7(2)    no
C111 . C611 . H6111 . 119.1(6)    no
C511 . C611 . H6111 . 119.2(6)    no
P1 . C121 . C221 . 119.0(4)    no
P1 . C121 . C621 . 121.3(4)    no
C221 . C121 . C621 . 119.7(2)    no
C121 . C221 . C321 . 120.6(2)    no
C121 . C221 . H2211 . 119.7(7)    no
C321 . C221 . H2211 . 119.8(7)    no
C221 . C321 . C421 . 118.9(3)    no
C221 . C321 . H3211 . 120.6(7)    no
C421 . C321 . H3211 . 120.6(7)    no
C321 . C421 . C521 . 121.0(2)    no 
C321 . C421 . H4211 . 119.5(8)    no
C521 . C421 . H4211 . 119.5(8)    no
C421 . C521 . C621 . 120.3(2)    no
C421 . C521 . H5211 . 119.8(7)    no
C621 . C521 . H5211 . 119.9(7)    no
C121 . C621 . C521 . 119.5(2)    no
C121 . C621 . H6211 . 120.2(6)    no
C521 . C621 . H6211 . 120.3(6)    no
PT1 . P2 . C12 . 112.5(3)    no
PT1 . P2 . C112 . 115.0(3)    no
C12 . P2 . C112 . 102.8(4)    no
PT1 . P2 . C122 . 113.9(3)    no
C12 . P2 . C122 . 102.4(4)    no
C112 . P2 . C122 . 108.9(4)    no
P2 . C12 . C22 . 117.6(5)    no
P2 . C12 . H121 . 107.4(6)    no
C22 . C12 . H121 . 107.4(8)    no
P2 . C12 . H122 . 107.4(7)    no 
C22 . C12 . H122 . 107.4(7)    no
H121 . C12 . H122 . 109.4(8)    no
C12 . C22 . C32 . 109.8(3)    no
C12 . C22 . H221 . 109.4(8)    no
C32 . C22 . H221 . 109.4(8)    no
C12 . C22 . H222 . 109.4(8)    no
C32 . C22 . H222 . 109.4(7)    no
H221 . C22 . H222 . 109.4(6)    no
C22 . C32 . N42 . 113.8(3)    no
C22 . C32 . H321 . 108.3(8)    no
N42 . C32 . H321 . 108.3(7)    no
C22 . C32 . H322 . 108.4(7)    no
N42 . C32 . H322 . 108.4(8)    no
H321 . C32 . H322 . 109.4(6)    no
C32 . N42 . C52 . 110.5(3)    no
C32 . N42 . C62 . 112.0(3)    no
C52 . N42 . C62 . 108.4(3)    no
N42 . C52 . H521 . 109.5(12)    no
N42 . C52 . H522 . 109.4(11)    no
H521 . C52 . H522 . 109.5(14)    no
N42 . C52 . H523 . 109.5(11)    no
H521 . C52 . H523 . 109.5(13)    no
H522 . C52 . H523 . 109.5(15)    no
N42 . C62 . H621 . 109.5(9)    no
N42 . C62 . H622 . 109.4(9)    no
H621 . C62 . H622 . 109.5(13)    no
N42 . C62 . H623 . 109.5(10)    no
H621 . C62 . H623 . 109.5(13)    no
H622 . C62 . H623 . 109.5(12)    no
P2 . C112 . C212 . 118.4(4)    no
P2 . C112 . C612 . 123.6(4)    no
C212 . C112 . C612 . 118.0(2)    no
C112 . C212 . C312 . 121.2(2)    no
C112 . C212 . H2121 . 119.3(6)    no
C312 . C212 . H2121 . 119.4(6)    no
C212 . C312 . C412 . 119.6(2)    no
C212 . C312 . H3121 . 120.2(7)    no
C412 . C312 . H3121 . 120.2(7)    no
C312 . C412 . C512 . 120.8(2)    no
C312 . C412 . H4121 . 119.6(7)    no
C512 . C412 . H4121 . 119.6(7)    no
C412 . C512 . C612 . 118.5(2)    no
C412 . C512 . H5121 . 120.7(7)    no
C612 . C512 . H5121 . 120.7(7)    no
C112 . C612 . C512 . 121.7(2)    no
C112 . C612 . H6121 . 119.1(6)    no
C512 . C612 . H6121 . 119.2(6)    no
P2 . C122 . C222 . 119.5(4)    no
P2 . C122 . C622 . 120.6(4)    no
C222 . C122 . C622 . 119.7(2)    no
C122 . C222 . C322 . 120.5(2)    no
C122 . C222 . H2221 . 119.7(6)    no
C322 . C222 . H2221 . 119.8(6)    no
C222 . C322 . C422 . 118.9(3)    no 
C222 . C322 . H3221 . 120.5(7)    no
C422 . C322 . H3221 . 120.5(7)    no
C322 . C422 . C522 . 121.1(3)    no
C322 . C422 . H4221 . 119.5(8)    no
C522 . C422 . H4221 . 119.4(8)    no
C422 . C522 . C622 . 120.3(3)    no
C422 . C522 . H5221 . 119.8(7)    no
C622 . C522 . H5221 . 119.9(7)    no
C122 . C622 . C522 . 119.4(3)    no
C122 . C622 . H6221 . 120.3(6)    no
C522 . C622 . H6221 . 120.3(6)    no
CL21 . C20 . CL22 . 113.4(11)    no
CL21 . C20 . H21 . 108.5(15)    no
CL22 . C20 . H21 . 108.5(19)    no
CL21 . C20 . H22 . 108.5(19)    no
CL22 . C20 . H22 . 108.5(15)    no
H21 . C20 . H22 . 109.5(18)    no
# = = = END 

data_palb1 (figure 9)

_database_code_CSD	152975

_publ_requested_journal           'test' 
_audit_creation_method            'SHELXL-97' 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C17 H22 Cl2 N P Pd' 
_chemical_formula_weight          448.67 
_chemical_melting_point           ?
_chemical_compound_source         'synthesised by authors, see text' 
loop_ 
_atom_type_symbol 
_atom_type_description 
_atom_type_scat_dispersion_real 
_atom_type_scat_dispersion_imag 
_atom_type_scat_source 
'C'  'C'   0.0181   0.0091 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'N'  'N'   0.0311   0.0180 
'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' 
'Cl'  'Cl'   0.3639   0.7018 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'P'  'P'   0.2955   0.4335 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Pd'  'Pd'   0.1215   3.9337 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            monoclinic 
_symmetry_space_group_name_H-M    'P 21 / n' 

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

_cell_length_a                    10.128(4) 
_cell_length_b                    11.527(4) 
_cell_length_c                    15.795(6) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  102.42(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      1800.8(12) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     25 
_cell_measurement_theta_min       25
_cell_measurement_theta_max       28 

_exptl_crystal_description        'needles a-' 
_exptl_crystal_colour             'clear' 
_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     1.655 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              796 
_exptl_absorpt_coefficient_mu     11.834 
_exptl_absorpt_correction_type    psi-scan 
_exptl_absorpt_process_details    '(North, Philips & Mathews, 1968)' 
_exptl_absorpt_correction_T_min   0.221
_exptl_absorpt_correction_T_max   0.284 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      1.54178 
_diffrn_radiation_type            CuK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Nonius CAD-4' 
_diffrn_measurement_method        \w-/2\q 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  100 
_diffrn_standards_interval_time   120
_diffrn_standards_decay_%         none 
_diffrn_reflns_number             3873 
_diffrn_reflns_av_R_equivalents   0.0312 
_diffrn_reflns_av_sigmaI/netI     0.0247 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -14 
_diffrn_reflns_limit_k_max        0 
_diffrn_reflns_limit_l_min        -19 
_diffrn_reflns_limit_l_max        19 
_diffrn_reflns_theta_min          4.76 
_diffrn_reflns_theta_max          73.89 
_reflns_number_total              3663 
_reflns_number_gt                 3399 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        'CAD-4-PC Software (Enraf-Nonius, 1992)' 
_computing_cell_refinement
'SET 4 and CELDIM in CAD-4-PC Software (Enraf-Nonius, 1992)'         
_computing_data_reduction 
;
CCP4_CADRAL 
The HKL Manual, 4th edition in Sawyer et al., 1993: "Data Collection and 
Processing": Proceedings of the CCP4 Study Weekend 29-30 January 1993 (Eds. 
L.Sawyer, N.Isaacs and S.Bailey) SERC Daresbury Laboratory* DL/SC1/R34
;

_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'SNOOPI (Karaulov, 1994)' 
_computing_publication_material    SHELX97

_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^)+(0.0820P)^2^+2.0907P] 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      SHELXL 
_refine_ls_extinction_coef        0.00147(16) 
_refine_ls_extinction_expression 
'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          3663 
_refine_ls_number_parameters      225 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0449 
_refine_ls_R_factor_gt            0.0425 
_refine_ls_wR_factor_ref          0.1208 
_refine_ls_wR_factor_gt           0.1196 
_refine_ls_goodness_of_fit_ref    1.010 
_refine_ls_restrained_S_all       1.010 
_refine_ls_shift/su_max           0.002 
_refine_ls_shift/su_mean          0.000 

loop_ 
_atom_site_label 
_atom_site_type_symbol 
_atom_site_fract_x 
_atom_site_fract_y 
_atom_site_fract_z 
_atom_site_U_iso_or_equiv 
_atom_site_adp_type 
_atom_site_occupancy 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_assembly 
_atom_site_disorder_group 
Pd Pd 0.21334(3) 0.23395(2) 0.182201(17) 0.04347(15) Uani 1 d . . . 
Cl1 Cl 0.08480(11) 0.30908(11) 0.05692(7) 0.0621(3) Uani 1 d . . . 
Cl2 Cl 0.02994(13) 0.25577(12) 0.25333(9) 0.0688(3) Uani 1 d . . . 
C1 C 0.4501(5) 0.0535(4) 0.1593(3) 0.0590(10) Uani 1 d . . . 
H1A H 0.510(5) 0.022(5) 0.122(3) 0.061(13) Uiso 1 d . . . 
H1B H 0.378(5) 0.002(5) 0.163(3) 0.053(12) Uiso 1 d . . . 
C2 C 0.5327(5) 0.0777(5) 0.2505(3) 0.0648(12) Uani 1 d . . . 
H2A H 0.5272 0.0099 0.2860 0.094(14) Uiso 1 calc R . . 
H2B H 0.6266 0.0865 0.2470 0.094(14) Uiso 1 calc R . . 
C3 C 0.4933(4) 0.1830(4) 0.2974(3) 0.0575(10) Uani 1 d . . . 
H3A H 0.5468 0.1825 0.3563 0.065(10) Uiso 1 calc R . . 
H3B H 0.5180 0.2520 0.2693 0.065(10) Uiso 1 calc R . . 
N4 N 0.3480(4) 0.1930(3) 0.3016(2) 0.0504(7) Uani 1 d . . . 
C41 C 0.3058(6) 0.0891(5) 0.3434(4) 0.0727(13) Uani 1 d . . . 
H41A H 0.3112 0.0222 0.3081 0.076(9) Uiso 1 calc R . . 
H41B H 0.2144 0.0988 0.3500 0.076(9) Uiso 1 calc R . . 
H41C H 0.3644 0.0786 0.3994 0.076(9) Uiso 1 calc R . . 
C42 C 0.3409(5) 0.2956(5) 0.3574(3) 0.0644(11) Uani 1 d . . . 
H42A H 0.2489 0.3080 0.3618 0.070(9) Uiso 1 calc R . . 
H42B H 0.3733 0.3629 0.3324 0.070(9) Uiso 1 calc R . . 
H42C H 0.3959 0.2822 0.4141 0.070(9) Uiso 1 calc R . . 
P P 0.36191(10) 0.17915(8) 0.10500(6) 0.0450(2) Uani 1 d . . . 
C10 C 0.2854(4) 0.1213(3) -0.0013(2) 0.0459(8) Uani 1 d . . . 
C11 C 0.3181(4) 0.1611(4) -0.0778(3) 0.0537(9) Uani 1 d . . . 
H11 H 0.3803 0.2209 -0.0761 0.059(14) Uiso 1 calc R . . 
C12 C 0.2574(5) 0.1109(5) -0.1562(3) 0.0605(11) Uani 1 d . . . 
H12 H 0.2778 0.1381 -0.2073 0.058(13) Uiso 1 calc R . . 
C13 C 0.1672(5) 0.0213(4) -0.1590(3) 0.0601(11) Uani 1 d . . . 
H13 H 0.1283 -0.0128 -0.2118 0.081(17) Uiso 1 calc R . . 
C14 C 0.1338(5) -0.0184(4) -0.0836(3) 0.0618(11) Uani 1 d . . . 
H14 H 0.0722 -0.0787 -0.0856 0.054(12) Uiso 1 calc R . . 
C15 C 0.1923(4) 0.0319(4) -0.0057(3) 0.0553(9) Uani 1 d . . . 
H15 H 0.1691 0.0057 0.0448 0.070(15) Uiso 1 calc R . . 
C20 C 0.4891(4) 0.2841(4) 0.0930(3) 0.0507(9) Uani 1 d . . . 
C21 C 0.6121(5) 0.2492(6) 0.0756(4) 0.0733(14) Uani 1 d . . . 
H21 H 0.6281 0.1712 0.0664 0.074(17) Uiso 1 calc R . . 
C22 C 0.7104(6) 0.3314(8) 0.0722(4) 0.0899(19) Uani 1 d . . . 
H22 H 0.7930 0.3085 0.0610 0.11(2) Uiso 1 calc R . . 
C23 C 0.6867(6) 0.4467(6) 0.0853(3) 0.0826(17) Uani 1 d . . . 
H23 H 0.7527 0.5017 0.0820 0.085(18) Uiso 1 calc R . . 
C24 C 0.5665(6) 0.4807(5) 0.1030(3) 0.0788(15) Uani 1 d . . . 
H24 H 0.5510 0.5588 0.1122 0.11(2) Uiso 1 calc R . . 
C25 C 0.4683(5) 0.4002(4) 0.1074(3) 0.0603(10) Uani 1 d . . . 
H25 H 0.3871 0.4240 0.1201 0.085(18) 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 
Pd 0.0486(2) 0.0373(2) 0.0442(2) -0.00365(9) 0.00912(13) -0.00020(10) 
Cl1 0.0622(6) 0.0637(6) 0.0542(5) -0.0038(5) -0.0011(4) 0.0138(5) 
Cl2 0.0635(7) 0.0768(8) 0.0715(7) -0.0134(6) 0.0266(6) -0.0011(5) 
C1 0.068(3) 0.049(2) 0.056(2) -0.0024(19) 0.005(2) 0.014(2) 
C2 0.065(3) 0.064(3) 0.059(2) 0.003(2) 0.000(2) 0.018(2) 
C3 0.061(2) 0.056(3) 0.051(2) 0.0001(18) 0.0006(18) 0.000(2) 
N4 0.0618(19) 0.0441(17) 0.0433(16) -0.0002(14) 0.0073(14) -0.0007(15) 
C41 0.090(3) 0.058(3) 0.070(3) 0.018(2) 0.018(2) -0.001(3) 
C42 0.077(3) 0.061(3) 0.051(2) -0.011(2) 0.002(2) 0.003(2) 
P 0.0506(5) 0.0394(5) 0.0445(5) -0.0023(4) 0.0093(4) 0.0042(4) 
C10 0.0510(19) 0.0391(18) 0.0471(19) -0.0033(15) 0.0092(15) 0.0055(15) 
C11 0.059(2) 0.051(2) 0.053(2) 0.0003(18) 0.0155(18) 0.0043(18) 
C12 0.068(3) 0.070(3) 0.045(2) 0.001(2) 0.0149(18) 0.014(2) 
C13 0.063(2) 0.062(3) 0.051(2) -0.011(2) 0.0024(18) 0.012(2) 
C14 0.061(2) 0.052(2) 0.070(3) -0.009(2) 0.007(2) -0.003(2) 
C15 0.066(2) 0.050(2) 0.051(2) -0.0020(18) 0.0136(18) -0.0017(19) 
C20 0.050(2) 0.053(2) 0.048(2) -0.0033(17) 0.0075(17) -0.0008(17) 
C21 0.055(3) 0.084(4) 0.085(4) -0.002(3) 0.024(3) 0.002(2) 
C22 0.055(3) 0.127(6) 0.090(4) 0.007(4) 0.021(3) -0.013(3) 
C23 0.077(3) 0.104(5) 0.061(3) 0.008(3) 0.002(2) -0.038(3) 
C24 0.104(4) 0.067(3) 0.065(3) 0.001(2) 0.018(3) -0.026(3) 
C25 0.074(3) 0.048(2) 0.062(3) 0.000(2) 0.023(2) -0.006(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 
Pd N4 2.129(3) . ? 
Pd P 2.2224(12) . ? 
Pd Cl1 2.2918(13) . ? 
Pd Cl2 2.3818(15) . ? 
C1 C2 1.528(6) . ? 
C1 P 1.817(4) . ? 
C1 H1A 1.01(5) . ? 
C1 H1B 0.95(5) . ? 
C2 C3 1.520(7) . ? 
C2 H2A 0.9700 . ? 
C2 H2B 0.9700 . ? 
C3 N4 1.491(6) . ? 
C3 H3A 0.9700 . ? 
C3 H3B 0.9700 . ? 
N4 C41 1.475(6) . ? 
N4 C42 1.486(6) . ? 
C41 H41A 0.9600 . ? 
C41 H41B 0.9600 . ? 
C41 H41C 0.9600 . ? 
C42 H42A 0.9600 . ? 
C42 H42B 0.9600 . ? 
C42 H42C 0.9600 . ? 
P C20 1.807(4) . ? 
P C10 1.818(4) . ? 
C10 C15 1.388(6) . ? 
C10 C11 1.397(6) . ? 
C11 C12 1.385(6) . ? 
C11 H11 0.9300 . ? 
C12 C13 1.373(7) . ? 
C12 H12 0.9300 . ? 
C13 C14 1.384(7) . ? 
C13 H13 0.9300 . ? 
C14 C15 1.373(6) . ? 
C14 H14 0.9300 . ? 
C15 H15 0.9300 . ? 
C20 C25 1.381(6) . ? 
C20 C21 1.391(7) . ? 
C21 C22 1.385(9) . ? 
C21 H21 0.9300 . ? 
C22 C23 1.374(10) . ? 
C22 H22 0.9300 . ? 
C23 C24 1.364(9) . ? 
C23 H23 0.9300 . ? 
C24 C25 1.373(7) . ? 
C24 H24 0.9300 . ? 
C25 H25 0.9300 . ? 

loop_ 
_geom_angle_atom_site_label_1 
_geom_angle_atom_site_label_2 
_geom_angle_atom_site_label_3 
_geom_angle 
_geom_angle_site_symmetry_1 
_geom_angle_site_symmetry_3 
_geom_angle_publ_flag 
N4 Pd P 92.43(10) . . ? 
N4 Pd Cl1 170.15(10) . . ? 
P Pd Cl1 87.68(5) . . ? 
N4 Pd Cl2 91.25(11) . . ? 
P Pd Cl2 167.82(4) . . ? 
Cl1 Pd Cl2 90.66(6) . . ? 
C2 C1 P 114.4(3) . . ? 
C2 C1 H1A 110(3) . . ? 
P C1 H1A 108(3) . . ? 
C2 C1 H1B 109(3) . . ? 
P C1 H1B 103(3) . . ? 
H1A C1 H1B 112(4) . . ? 
C3 C2 C1 117.2(4) . . ? 
C3 C2 H2A 108.0 . . ? 
C1 C2 H2A 108.0 . . ? 
C3 C2 H2B 108.0 . . ? 
C1 C2 H2B 108.0 . . ? 
H2A C2 H2B 107.2 . . ? 
N4 C3 C2 116.7(4) . . ? 
N4 C3 H3A 108.1 . . ? 
C2 C3 H3A 108.1 . . ? 
N4 C3 H3B 108.1 . . ? 
C2 C3 H3B 108.1 . . ? 
H3A C3 H3B 107.3 . . ? 
C41 N4 C42 108.9(4) . . ? 
C41 N4 C3 109.9(4) . . ? 
C42 N4 C3 105.2(3) . . ? 
C41 N4 Pd 112.6(3) . . ? 
C42 N4 Pd 104.2(3) . . ? 
C3 N4 Pd 115.4(3) . . ? 
N4 C41 H41A 109.5 . . ? 
N4 C41 H41B 109.5 . . ? 
H41A C41 H41B 109.5 . . ? 
N4 C41 H41C 109.5 . . ? 
H41A C41 H41C 109.5 . . ? 
H41B C41 H41C 109.5 . . ? 
N4 C42 H42A 109.5 . . ? 
N4 C42 H42B 109.5 . . ? 
H42A C42 H42B 109.5 . . ? 
N4 C42 H42C 109.5 . . ? 
H42A C42 H42C 109.5 . . ? 
H42B C42 H42C 109.5 . . ? 
C20 P C1 107.1(2) . . ? 
C20 P C10 108.73(19) . . ? 
C1 P C10 102.26(19) . . ? 
C20 P Pd 116.70(15) . . ? 
C1 P Pd 106.83(17) . . ? 
C10 P Pd 113.98(13) . . ? 
C15 C10 C11 119.0(4) . . ? 
C15 C10 P 118.0(3) . . ? 
C11 C10 P 123.0(3) . . ? 
C12 C11 C10 119.5(4) . . ? 
C12 C11 H11 120.2 . . ? 
C10 C11 H11 120.2 . . ? 
C13 C12 C11 120.5(4) . . ? 
C13 C12 H12 119.7 . . ? 
C11 C12 H12 119.7 . . ? 
C12 C13 C14 120.3(4) . . ? 
C12 C13 H13 119.8 . . ? 
C14 C13 H13 119.8 . . ? 
C15 C14 C13 119.5(4) . . ? 
C15 C14 H14 120.2 . . ? 
C13 C14 H14 120.2 . . ? 
C14 C15 C10 121.0(4) . . ? 
C14 C15 H15 119.5 . . ? 
C10 C15 H15 119.5 . . ? 
C25 C20 C21 119.2(5) . . ? 
C25 C20 P 119.6(3) . . ? 
C21 C20 P 121.0(4) . . ? 
C22 C21 C20 119.4(6) . . ? 
C22 C21 H21 120.3 . . ? 
C20 C21 H21 120.3 . . ? 
C23 C22 C21 120.4(6) . . ? 
C23 C22 H22 119.8 . . ? 
C21 C22 H22 119.8 . . ? 
C22 C23 C24 120.1(5) . . ? 
C22 C23 H23 120.0 . . ? 
C24 C23 H23 120.0 . . ? 
C23 C24 C25 120.3(6) . . ? 
C23 C24 H24 119.9 . . ? 
C25 C24 H24 119.9 . . ? 
C24 C25 C20 120.6(5) . . ? 
C24 C25 H25 119.7 . . ? 
C20 C25 H25 119.7 . . ? 

loop_ 
_geom_torsion_atom_site_label_1 
_geom_torsion_atom_site_label_2 
_geom_torsion_atom_site_label_3 
_geom_torsion_atom_site_label_4 
_geom_torsion 
_geom_torsion_site_symmetry_1 
_geom_torsion_site_symmetry_2 
_geom_torsion_site_symmetry_3 
_geom_torsion_site_symmetry_4 
_geom_torsion_publ_flag 
P C1 C2 C3 22.2(6) . . . . ? 
C1 C2 C3 N4 51.5(6) . . . . ? 
C2 C3 N4 C41 57.5(5) . . . . ? 
C2 C3 N4 C42 174.6(4) . . . . ? 
C2 C3 N4 Pd -71.1(4) . . . . ? 
P Pd N4 C41 -108.6(3) . . . . ? 
Cl1 Pd N4 C41 160.9(5) . . . . ? 
Cl2 Pd N4 C41 59.8(3) . . . . ? 
P Pd N4 C42 133.5(3) . . . . ? 
Cl1 Pd N4 C42 43.0(7) . . . . ? 
Cl2 Pd N4 C42 -58.1(3) . . . . ? 
P Pd N4 C3 18.7(3) . . . . ? 
Cl1 Pd N4 C3 -71.8(7) . . . . ? 
Cl2 Pd N4 C3 -172.9(3) . . . . ? 
C2 C1 P C20 62.4(4) . . . . ? 
C2 C1 P C10 176.6(4) . . . . ? 
C2 C1 P Pd -63.4(4) . . . . ? 
N4 Pd P C20 -82.69(19) . . . . ? 
Cl1 Pd P C20 87.45(16) . . . . ? 
Cl2 Pd P C20 169.8(2) . . . . ? 
N4 Pd P C1 37.0(2) . . . . ? 
Cl1 Pd P C1 -152.82(17) . . . . ? 
Cl2 Pd P C1 -70.4(3) . . . . ? 
N4 Pd P C10 149.21(17) . . . . ? 
Cl1 Pd P C10 -40.65(14) . . . . ? 
Cl2 Pd P C10 41.7(3) . . . . ? 
C20 P C10 C15 174.8(3) . . . . ? 
C1 P C10 C15 61.8(4) . . . . ? 
Pd P C10 C15 -53.1(3) . . . . ? 
C20 P C10 C11 -3.8(4) . . . . ? 
C1 P C10 C11 -116.9(4) . . . . ? 
Pd P C10 C11 128.2(3) . . . . ? 
C15 C10 C11 C12 0.0(6) . . . . ? 
P C10 C11 C12 178.7(3) . . . . ? 
C10 C11 C12 C13 -1.1(7) . . . . ? 
C11 C12 C13 C14 1.3(7) . . . . ? 
C12 C13 C14 C15 -0.5(7) . . . . ? 
C13 C14 C15 C10 -0.6(7) . . . . ? 
C11 C10 C15 C14 0.8(6) . . . . ? 
P C10 C15 C14 -177.9(3) . . . . ? 
C1 P C20 C25 -138.9(4) . . . . ? 
C10 P C20 C25 111.3(4) . . . . ? 
Pd P C20 C25 -19.3(4) . . . . ? 
C1 P C20 C21 36.4(5) . . . . ? 
C10 P C20 C21 -73.4(5) . . . . ? 
Pd P C20 C21 156.0(4) . . . . ? 
C25 C20 C21 C22 -0.7(8) . . . . ? 
P C20 C21 C22 -176.0(5) . . . . ? 
C20 C21 C22 C23 -0.4(10) . . . . ? 
C21 C22 C23 C24 1.0(9) . . . . ? 
C22 C23 C24 C25 -0.4(8) . . . . ? 
C23 C24 C25 C20 -0.7(8) . . . . ? 
C21 C20 C25 C24 1.2(7) . . . . ? 
P C20 C25 C24 176.6(4) . . . . ? 

_diffrn_measured_fraction_theta_max    0.998 
_diffrn_reflns_theta_full              73.89 
_diffrn_measured_fraction_theta_full   0.998 
_refine_diff_density_max    0.951 
_refine_diff_density_min   -1.201 
_refine_diff_density_rms    0.106
# = = = END

data_ptpncl #(Figure 5a and 5b)

_database_code_CSD	152976


_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          '[(Ph2PCH2CH2NHMe)2Pt](HCl2)2.H2O' 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C30 H40 Cl4 N2 O P2 Pt' 
_chemical_formula_weight          843.47 
_chemical_melting_point           ? 
_chemical_compound_source         ? 

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' 
'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' 
'O'  'O'   0.0106   0.0060 
'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/n 

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

_cell_length_a                    8.938(4) 
_cell_length_b                    12.149(4) 
_cell_length_c                    15.788(5) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  99.35(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      1691.6(11) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     220(2) 
_cell_measurement_reflns_used     48 
_cell_measurement_theta_min       15 
_cell_measurement_theta_max       16 

_exptl_crystal_description        block 
_exptl_crystal_colour             Colourless 
_exptl_crystal_size_max           0.27 
_exptl_crystal_size_mid           0.16 
_exptl_crystal_size_min           0.12 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.656 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              836 
_exptl_absorpt_coefficient_mu     4.584 
_exptl_absorpt_correction_type    Psi-scans
_exptl_absorpt_correction_T_min   0.290 
_exptl_absorpt_correction_T_max   0.354 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       220(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        ? 
_diffrn_measurement_method        omega-theta 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             3783 
_diffrn_reflns_av_R_equivalents   0.0445 
_diffrn_reflns_av_sigmaI/netI     0.0612 
_diffrn_reflns_limit_h_min        -10 
_diffrn_reflns_limit_h_max        10 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        14 
_diffrn_reflns_limit_l_min        0 
_diffrn_reflns_limit_l_max        18 
_diffrn_reflns_theta_min          2.61 
_diffrn_reflns_theta_max          25.01 
_reflns_number_total              2980 
_reflns_number_observed           2482 
_reflns_observed_criterion        >2sigma(I) 

_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 

_refine_special_details 
; 
Refinement on F^2^ for ALL reflections except for 10 with very negative F^2^ 
or flagged by the user for potential systematic errors.  Weighted R-factors 
wR and all goodnesses 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 observed criterion 
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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^)+(0.0734P)^2^+4.7227P] 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     ? 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          2970 
_refine_ls_number_parameters      180 
_refine_ls_number_restraints      32 
_refine_ls_R_factor_all           0.0711 
_refine_ls_R_factor_obs           0.0528 
_refine_ls_wR_factor_all          0.1475 
_refine_ls_wR_factor_obs          0.1227 
_refine_ls_goodness_of_fit_all    1.087 
_refine_ls_goodness_of_fit_obs    1.122 
_refine_ls_restrained_S_all       1.224 
_refine_ls_restrained_S_obs       1.117 
_refine_ls_shift/esd_max          -0.100 
_refine_ls_shift/esd_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_thermal_displace_type 
_atom_site_occupancy 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_group 
Pt1 Pt 0.7500 0.59744(4) 0.7500 0.0223(2) Uani 1 d S . 
P1 P 0.9287(3) 0.7165(2) 0.8073(2) 0.0283(5) Uani 1 d . . 
C11 C 0.9707(11) 0.8331(8) 0.7435(6) 0.045(3) Uani 1 d D . 
C21 C 0.9678(27) 0.9447(10) 0.7640(11) 0.045(4) Uiso 0.50 d PD 1 
H21 H 0.9459(27) 0.9668(10) 0.8177(11) 0.054 Uiso 0.50 calc PR 1 
C31 C 0.9984(32) 1.0256(12) 0.7031(13) 0.059(5) Uiso 0.50 d PD 1 
H31 H 0.9844(32) 1.1012(12) 0.7118(13) 0.071 Uiso 0.50 calc PR 1 
C41 C 1.0486(34) 0.9871(16) 0.6320(14) 0.061(5) Uiso 0.50 d PD 1 
H41 H 1.0735(34) 1.0402(16) 0.5933(14) 0.074 Uiso 0.50 calc PR 1 
C51 C 1.0666(30) 0.8804(20) 0.6110(12) 0.056(4) Uiso 0.50 d PD 1 
H51 H 1.0975(30) 0.8603(20) 0.5591(12) 0.067 Uiso 0.50 calc PR 1 
C61 C 1.0359(40) 0.7998(13) 0.6722(15) 0.055(4) Uiso 0.50 d PD 1 
H61 H 1.0592(40) 0.7253(13) 0.6648(15) 0.066 Uiso 0.50 calc PR 1 
C21' C 0.9071(26) 0.9336(12) 0.7656(11) 0.045(4) Uiso 0.50 d PD 2 
H21' H 0.8531(26) 0.9363(12) 0.8119(11) 0.054 Uiso 0.50 calc PR 2 
C31' C 0.9247(32) 1.0310(12) 0.7177(14) 0.059(5) Uiso 0.50 d PD 2 
H31' H 0.8829(32) 1.0986(12) 0.7311(14) 0.071 Uiso 0.50 calc PR 2 
C41' C 1.0046(29) 1.0216(17) 0.6519(15) 0.061(5) Uiso 0.50 d PD 2 
H41' H 1.0169(29) 1.0860(17) 0.6207(15) 0.074 Uiso 0.50 calc PR 2 
C51' C 1.0685(30) 0.9283(18) 0.6269(15) 0.056(4) Uiso 0.50 d PD 2 
H51' H 1.1288(30) 0.9288(18) 0.5834(15) 0.067 Uiso 0.50 calc PR 2 
C61' C 1.0393(40) 0.8291(14) 0.6702(16) 0.055(4) Uiso 0.50 d PD 2 
H61' H 1.0665(40) 0.7608(14) 0.6491(16) 0.066 Uiso 0.50 calc PR 2 
C12 C 0.9087(11) 0.7674(8) 0.9127(6) 0.031(2) Uani 1 d . . 
C22 C 0.7896(12) 0.7330(10) 0.9513(7) 0.045(3) Uani 1 d . . 
H22 H 0.7148(12) 0.6865(10) 0.9216(7) 0.054 Uiso 1 calc R . 
C32 C 0.7799(15) 0.7668(13) 1.0340(8) 0.066(4) Uani 1 d . . 
H32 H 0.6984(15) 0.7428(13) 1.0602(8) 0.080 Uiso 1 calc R . 
C42 C 0.8874(18) 0.8347(12) 1.0781(7) 0.067(4) Uani 1 d . . 
H42 H 0.8765(18) 0.8601(12) 1.1330(7) 0.080 Uiso 1 calc R . 
C52 C 1.0141(20) 0.8667(10) 1.0416(7) 0.064(4) Uani 1 d . . 
H52 H 1.0918(20) 0.9095(10) 1.0728(7) 0.077 Uiso 1 calc R . 
C62 C 1.0212(15) 0.8338(9) 0.9592(7) 0.048(3) Uani 1 d . . 
H62 H 1.1037(15) 0.8563(9) 0.9333(7) 0.058 Uiso 1 calc R . 
C2 C 1.0928(11) 0.6262(9) 0.8249(7) 0.039(3) Uani 1 d . . 
H2A H 1.1264(11) 0.6090(9) 0.7703(7) 0.047 Uiso 1 calc R . 
H2B H 1.1767(11) 0.6613(9) 0.8631(7) 0.047 Uiso 1 calc R . 
C3 C 1.0428(12) 0.5230(10) 0.8654(7) 0.045(3) Uani 1 d . . 
H3A H 1.1247(12) 0.4685(10) 0.8712(7) 0.054 Uiso 1 calc R . 
H3B H 1.0217(12) 0.5400(10) 0.9230(7) 0.054 Uiso 1 calc R . 
N4 N 0.9044(9) 0.4760(7) 0.8126(5) 0.034(2) Uani 1 d . . 
H4 H 0.9374(9) 0.4365(7) 0.7695(5) 0.040 Uiso 1 calc R . 
C4 C 0.8308(14) 0.3944(10) 0.8639(9) 0.055(3) Uani 1 d . . 
H4A H 0.7411(14) 0.3643(10) 0.8287(9) 0.082 Uiso 1 calc R . 
H4B H 0.8022(14) 0.4307(10) 0.9136(9) 0.082 Uiso 1 calc R . 
H4C H 0.9015(14) 0.3354(10) 0.8827(9) 0.082 Uiso 1 calc R . 
Cl1 Cl 1.0768(5) 0.3171(4) 0.7073(3) 0.0925(13) Uani 1 d . . 
Cl2 Cl 1.0306(6) 0.5346(4) 0.5979(3) 0.1012(14) Uani 1 d . . 
H12 H 1.0324(152) 0.4381(109) 0.6699(88) 0.077(42) Uiso 1 d . . 
O1S O 0.1187(21) 0.7289(21) 0.4826(14) 0.092(7) Uani 0.50 d P . 
H1S H 0.0706(21) 0.7178(21) 0.4361(14) 0.138 Uiso 0.50 d PR . 
H2S H 0.0969(21) 0.6802(21) 0.5124(14) 0.138 Uiso 0.50 d PR . 

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 0.0228(3) 0.0206(3) 0.0228(3) 0.000 0.0014(2) 0.000 
P1 0.0297(12) 0.0283(13) 0.0261(13) -0.0017(10) 0.0021(10) -0.0049(10) 
C11 0.052(6) 0.042(6) 0.033(6) 0.002(5) -0.011(5) -0.031(5) 
C12 0.043(5) 0.024(5) 0.022(5) 0.000(4) -0.003(4) 0.001(4) 
C22 0.042(6) 0.062(8) 0.029(5) -0.009(5) -0.003(5) 0.010(6) 
C32 0.055(8) 0.102(12) 0.044(7) -0.001(8) 0.014(6) 0.012(8) 
C42 0.094(11) 0.075(10) 0.026(6) -0.026(6) -0.008(7) 0.041(8) 
C52 0.116(12) 0.042(7) 0.026(6) -0.008(5) -0.013(7) 0.002(7) 
C62 0.073(8) 0.037(6) 0.032(6) -0.001(5) 0.001(5) -0.021(6) 
C2 0.027(5) 0.048(7) 0.041(6) -0.004(5) 0.005(4) -0.001(4) 
C3 0.035(5) 0.052(7) 0.043(6) -0.002(5) -0.008(5) 0.010(5) 
N4 0.030(4) 0.036(5) 0.033(5) -0.006(4) 0.002(4) 0.007(4) 
C4 0.053(7) 0.038(6) 0.072(8) 0.028(6) 0.006(6) 0.005(6) 
Cl1 0.101(3) 0.095(3) 0.081(3) -0.003(2) 0.016(2) 0.017(3) 
Cl2 0.102(3) 0.102(3) 0.095(3) -0.001(3) 0.002(3) 0.005(3) 
O1S 0.054(11) 0.145(21) 0.077(14) -0.024(14) 0.006(10) -0.040(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 N4 2.148(8) 2_656 ? 
Pt1 N4 2.148(8) . ? 
Pt1 P1 2.234(2) . ? 
Pt1 P1 2.234(2) 2_656 ? 
P1 C12 1.811(9) . ? 
P1 C11 1.812(11) . ? 
P1 C2 1.816(10) . ? 
C11 C21 1.395(12) . ? 
C11 C61' 1.397(12) . ? 
C11 C61 1.408(12) . ? 
C11 C21' 1.414(12) . ? 
C21 C31 1.43(2) . ? 
C31 C41 1.36(2) . ? 
C41 C51 1.35(2) . ? 
C51 C61 1.43(2) . ? 
C21' C31' 1.43(2) . ? 
C31' C41' 1.36(2) . ? 
C41' C51' 1.36(2) . ? 
C51' C61' 1.43(2) . ? 
C12 C22 1.376(15) . ? 
C12 C62 1.400(14) . ? 
C22 C32 1.38(2) . ? 
C32 C42 1.37(2) . ? 
C42 C52 1.41(2) . ? 
C52 C62 1.37(2) . ? 
C2 C3 1.51(2) . ? 
C3 N4 1.489(13) . ? 
N4 C4 1.498(14) . ? 

loop_ 
_geom_angle_atom_site_label_1 
_geom_angle_atom_site_label_2 
_geom_angle_atom_site_label_3 
_geom_angle 
_geom_angle_site_symmetry_1 
_geom_angle_site_symmetry_3 
_geom_angle_publ_flag 
N4 Pt1 N4 93.2(4) 2_656 . ? 
N4 Pt1 P1 173.9(2) 2_656 . ? 
N4 Pt1 P1 84.0(2) . . ? 
N4 Pt1 P1 84.0(2) 2_656 2_656 ? 
N4 Pt1 P1 173.9(2) . 2_656 ? 
P1 Pt1 P1 99.33(13) . 2_656 ? 
C12 P1 C11 107.7(4) . . ? 
C12 P1 C2 105.3(5) . . ? 
C11 P1 C2 108.8(5) . . ? 
C12 P1 Pt1 115.0(3) . . ? 
C11 P1 Pt1 118.7(3) . . ? 
C2 P1 Pt1 100.2(4) . . ? 
C21 C11 C61 119.3(13) . . ? 
C61' C11 C21' 118.8(13) . . ? 
C21 C11 P1 128.2(9) . . ? 
C61' C11 P1 126.3(9) . . ? 
C61 C11 P1 111.7(9) . . ? 
C21' C11 P1 114.2(9) . . ? 
C11 C21 C31 120.0(12) . . ? 
C41 C31 C21 116.3(15) . . ? 
C51 C41 C31 126.9(19) . . ? 
C41 C51 C61 116.5(14) . . ? 
C11 C61 C51 119.5(12) . . ? 
C11 C21' C31' 120.2(12) . . ? 
C41' C31' C21' 116.9(14) . . ? 
C51' C41' C31' 126.3(19) . . ? 
C41' C51' C61' 116.6(15) . . ? 
C11 C61' C51' 120.4(12) . . ? 
C22 C12 C62 119.0(9) . . ? 
C22 C12 P1 120.1(7) . . ? 
C62 C12 P1 120.6(8) . . ? 
C12 C22 C32 119.9(11) . . ? 
C42 C32 C22 120.8(13) . . ? 
C32 C42 C52 120.3(11) . . ? 
C62 C52 C42 118.2(12) . . ? 
C52 C62 C12 121.6(12) . . ? 
C3 C2 P1 106.2(7) . . ? 
N4 C3 C2 111.0(8) . . ? 
C3 N4 C4 110.4(8) . . ? 
C3 N4 Pt1 114.0(6) . . ? 
C4 N4 Pt1 113.4(6) . . ? 

loop_ 
_geom_torsion_atom_site_label_1 
_geom_torsion_atom_site_label_2 
_geom_torsion_atom_site_label_3 
_geom_torsion_atom_site_label_4 
_geom_torsion 
_geom_torsion_site_symmetry_1 
_geom_torsion_site_symmetry_2 
_geom_torsion_site_symmetry_3 
_geom_torsion_site_symmetry_4 
_geom_torsion_publ_flag 
N4 Pt1 P1 C12 -153.1(22) 2_656 . . . ? 
N4 Pt1 P1 C12 -90.5(4) . . . . ? 
P1 Pt1 P1 C12 84.3(3) 2_656 . . . ? 
N4 Pt1 P1 C11 77.3(22) 2_656 . . . ? 
N4 Pt1 P1 C11 139.9(4) . . . . ? 
P1 Pt1 P1 C11 -45.2(3) 2_656 . . . ? 
N4 Pt1 P1 C2 -40.8(22) 2_656 . . . ? 
N4 Pt1 P1 C2 21.8(4) . . . . ? 
P1 Pt1 P1 C2 -163.3(4) 2_656 . . . ? 
C12 P1 C11 C21 -8.7(16) . . . . ? 
C2 P1 C11 C21 -122.3(15) . . . . ? 
Pt1 P1 C11 C21 124.2(14) . . . . ? 
C12 P1 C11 C61' 158.9(21) . . . . ? 
C2 P1 C11 C61' 45.2(22) . . . . ? 
Pt1 P1 C11 C61' -68.3(22) . . . . ? 
C12 P1 C11 C61 160.7(18) . . . . ? 
C2 P1 C11 C61 47.1(18) . . . . ? 
Pt1 P1 C11 C61 -66.5(18) . . . . ? 
C12 P1 C11 C21' -30.4(13) . . . . ? 
C2 P1 C11 C21' -144.0(12) . . . . ? 
Pt1 P1 C11 C21' 102.4(12) . . . . ? 
C61' C11 C21 C31 13.1(29) . . . . ? 
C61 C11 C21 C31 14.1(33) . . . . ? 
C21' C11 C21 C31 -118.0(37) . . . . ? 
P1 C11 C21 C31 -177.2(16) . . . . ? 
C11 C21 C31 C41 -8.5(36) . . . . ? 
C21 C31 C41 C51 3.1(44) . . . . ? 
C31 C41 C51 C61 -3.1(45) . . . . ? 
C21 C11 C61 C51 -14.1(39) . . . . ? 
C61' C11 C61 C51 -10.4(92) . . . . ? 
C21' C11 C61 C51 9.3(45) . . . . ? 
P1 C11 C61 C51 175.5(23) . . . . ? 
C41 C51 C61 C11 8.4(43) . . . . ? 
C21 C11 C21' C31' 51.0(23) . . . . ? 
C61' C11 C21' C31' -5.3(33) . . . . ? 
C61 C11 C21' C31' -10.9(37) . . . . ? 
P1 C11 C21' C31' -176.8(18) . . . . ? 
C11 C21' C31' C41' -0.4(37) . . . . ? 
C21' C31' C41' C51' 0.5(45) . . . . ? 
C31' C41' C51' C61' 4.8(46) . . . . ? 
C21 C11 C61' C51' -8.9(36) . . . . ? 
C61 C11 C61' C51' 174.5(140) . . . . ? 
C21' C11 C61' C51' 10.9(40) . . . . ? 
P1 C11 C61' C51' -178.8(21) . . . . ? 
C41' C51' C61' C11 -10.5(45) . . . . ? 
C11 P1 C12 C22 134.4(8) . . . . ? 
C2 P1 C12 C22 -109.7(9) . . . . ? 
Pt1 P1 C12 C22 -0.4(9) . . . . ? 
C11 P1 C12 C62 -51.6(9) . . . . ? 
C2 P1 C12 C62 64.3(9) . . . . ? 
Pt1 P1 C12 C62 173.6(7) . . . . ? 
C62 C12 C22 C32 2.0(17) . . . . ? 
P1 C12 C22 C32 176.0(10) . . . . ? 
C12 C22 C32 C42 0.3(20) . . . . ? 
C22 C32 C42 C52 -3.3(21) . . . . ? 
C32 C42 C52 C62 4.1(20) . . . . ? 
C42 C52 C62 C12 -1.9(19) . . . . ? 
C22 C12 C62 C52 -1.1(17) . . . . ? 
P1 C12 C62 C52 -175.2(9) . . . . ? 
C12 P1 C2 C3 73.7(8) . . . . ? 
C11 P1 C2 C3 -171.1(7) . . . . ? 
Pt1 P1 C2 C3 -45.9(7) . . . . ? 
P1 C2 C3 N4 53.7(10) . . . . ? 
C2 C3 N4 C4 -164.0(9) . . . . ? 
C2 C3 N4 Pt1 -34.9(10) . . . . ? 
N4 Pt1 N4 C3 178.1(8) 2_656 . . . ? 
P1 Pt1 N4 C3 3.5(7) . . . . ? 
P1 Pt1 N4 C3 -119.8(21) 2_656 . . . ? 
N4 Pt1 N4 C4 -54.4(7) 2_656 . . . ? 
P1 Pt1 N4 C4 131.0(7) . . . . ? 
P1 Pt1 N4 C4 7.8(27) 2_656 . . . ? 

_refine_diff_density_max    1.729 
_refine_diff_density_min   -1.565 
_refine_diff_density_rms    0.189
# = = = END 

data_bsp1 #(figure 4) 

_database_code_CSD	152977

#Add next line for test only
_publ_requested_journal           'test' 

_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C28 H32 Cl2 N2 O3 P2 Pt' 
_chemical_formula_weight          772.49 
#Next 2 to be inserted
_chemical_melting_point           ?
_chemical_compound_source         'synthesised by authors, see text' 

loop_ 
_atom_type_symbol 
_atom_type_description 
_atom_type_scat_dispersion_real 
_atom_type_scat_dispersion_imag 
_atom_type_scat_source 
'C'  'C'   0.0181   0.0091 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'H'  'H'   0.0000   0.0000 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'P'  'P'   0.2955   0.4335 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'N'  'N'   0.0311   0.0180 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Cl'  'Cl'   0.3639   0.7018 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'O'  'O'   0.0492   0.0322 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Pt'  'Pt'  -4.5932   6.9264 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            monoclinic 
_symmetry_space_group_name_H-M    'P 21 / n' 

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

_cell_length_a                    9.1827(4) 
_cell_length_b                    25.826(5) 
_cell_length_c                    13.384(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  92.250(10) 
_cell_angle_gamma                 90.00 
_cell_volume                      3171.6(9) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     291(2) 
_cell_measurement_reflns_used     25 
_cell_measurement_theta_min       25 
_cell_measurement_theta_max       28

_exptl_crystal_description        'needled a-' 
_exptl_crystal_colour             opaque 
_exptl_crystal_size_max           0.35 
_exptl_crystal_size_mid           0.20
_exptl_crystal_size_min           0.15 
_exptl_crystal_density_meas       'not measured' 
_exptl_crystal_density_diffrn     1.618 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1520 
_exptl_absorpt_coefficient_mu     11.027 
_exptl_absorpt_correction_type    psi-scan 
_exptl_absorpt_process_details    '(North, Philips & Mathews, 1968)' 
_exptl_absorpt_correction_T_min   0.64
_exptl_absorpt_correction_T_max   0.85 


_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       291(2) 
_diffrn_radiation_wavelength      1.54178 
_diffrn_radiation_type            CuK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Nonius CAD-4' 
_diffrn_measurement_method        \w-/2\q 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  100 
_diffrn_standards_interval_time   120
_diffrn_standards_decay_%         none
_diffrn_reflns_number             6617 
_diffrn_reflns_av_R_equivalents   0.0195 
_diffrn_reflns_av_sigmaI/netI     0.0320 
_diffrn_reflns_limit_h_min        -11 
_diffrn_reflns_limit_h_max        0 
_diffrn_reflns_limit_k_min        -31 
_diffrn_reflns_limit_k_max        0 
_diffrn_reflns_limit_l_min        -16 
_diffrn_reflns_limit_l_max        16 
_diffrn_reflns_theta_min          3.42 
_diffrn_reflns_theta_max          71.91 
_reflns_number_total              6223 
_reflns_number_gt                 5521 
_reflns_threshold_expression      >2sigma(I) 



_computing_data_collection        'CAD-4-PC Software (Enraf-Nonius, 1992)' 
_computing_cell_refinement
'SET 4 and CELDIM in CAD-4-PC Software (Enraf-Nonius, 1992)'         
_computing_data_reduction 
;
CCP4_CADRAL 
The HKL Manual, 4th edition in Sawyer et al., 1993: "Data Collection and 
Processing": Proceedings of the CCP4 Study Weekend 29-30 January 1993 (Eds. 
L.Sawyer, N.Isaacs and S.Bailey) SERC Daresbury Laboratory* DL/SC1/R34
;
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SNOOPI (Karaulov, 1994)' 
_computing_publication_material    SHELX97 

_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^)+(0.0826P)^2^+1.7411P] 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      SHELXL 
_refine_ls_extinction_coef        0.00010(2) 
_refine_ls_extinction_expression 
'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          6223 
_refine_ls_number_parameters      308 
_refine_ls_number_restraints      94 
_refine_ls_R_factor_all           0.0449 
_refine_ls_R_factor_gt            0.0405 
_refine_ls_wR_factor_ref          0.1175 
_refine_ls_wR_factor_gt           0.1156 
_refine_ls_goodness_of_fit_ref    1.061 
_refine_ls_restrained_S_all       1.055 
_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_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_assembly 
_atom_site_disorder_group 
Pt1 Pt 0.359082(14) 0.299282(4) 0.745520(9) 0.04688(4) Uani 1 d U . . 
Cl1 Cl 0.43830(15) 0.14580(5) 0.86674(11) 0.1022(4) Uani 1 d . . . 
Cl2 Cl 0.25950(14) 0.20306(4) 0.52781(9) 0.0779(3) Uani 1 d . . . 
N1 N 0.5102(3) 0.24994(12) 0.6829(2) 0.0649(8) Uani 1 d U . . 
H1A H 0.5502 0.2301 0.7320 0.064(11) Uiso 1 calc R . . 
H1B H 0.4621 0.2287 0.6397 0.101(15) Uiso 1 calc R . . 
N2 N 0.2265(3) 0.23431(11) 0.7702(2) 0.0603(7) Uani 1 d U . . 
H2A H 0.1903 0.2230 0.7107 0.062(10) Uiso 1 calc R . . 
H2B H 0.2829 0.2089 0.7968 0.069(12) Uiso 1 calc R . . 
P1 P 0.18335(9) 0.34320(3) 0.81987(6) 0.04909(18) Uani 1 d U . . 
P2 P 0.51732(9) 0.36131(3) 0.70651(6) 0.05271(19) Uani 1 d U . . 
C1 C 0.0373(4) 0.29553(12) 0.8139(3) 0.0613(9) Uani 1 d U . . 
H1C H -0.0351 0.3039 0.8622 0.091(11) Uiso 1 calc R . . 
H1D H -0.0098 0.2955 0.7478 0.091(11) Uiso 1 calc R . . 
C2 C 0.1030(4) 0.24303(13) 0.8367(3) 0.0667(10) Uani 1 d U . . 
H2C H 0.1373 0.2416 0.9061 0.073(8) Uiso 1 calc R . . 
H2D H 0.0299 0.2163 0.8257 0.073(8) Uiso 1 calc R . . 
C3 C 0.6800(4) 0.32193(16) 0.6912(4) 0.0825(13) Uani 1 d U . . 
H3A H 0.7534 0.3414 0.6572 0.100(11) Uiso 1 calc R . . 
H3B H 0.7205 0.3109 0.7558 0.100(11) Uiso 1 calc R . . 
C4 C 0.6310(5) 0.27530(17) 0.6291(4) 0.0837(12) Uani 1 d U . . 
H4A H 0.5968 0.2862 0.5629 0.093(10) Uiso 1 calc R . . 
H4B H 0.7113 0.2513 0.6222 0.093(10) Uiso 1 calc R . . 
C11 C 0.1088(2) 0.40224(7) 0.76591(17) 0.0604(9) Uani 1 d GU . . 
C12 C 0.1250(3) 0.44938(8) 0.8153(2) 0.0838(13) Uani 1 d GU . . 
H12 H 0.1691 0.4506 0.8790 0.108(7) Uiso 1 calc R . . 
C13 C 0.0752(4) 0.49467(7) 0.7695(3) 0.1191(19) Uani 1 d GU . . 
H13 H 0.0860 0.5262 0.8026 0.108(7) Uiso 1 calc R . . 
C14 C 0.0093(4) 0.49290(10) 0.6743(3) 0.1236(19) Uani 1 d GU . . 
H14 H -0.0240 0.5232 0.6437 0.108(7) Uiso 1 calc R . . 
C15 C -0.0069(4) 0.44580(13) 0.6249(2) 0.1051(16) Uani 1 d GU . . 
H15 H -0.0510 0.4446 0.5612 0.108(7) Uiso 1 calc R . . 
C16 C 0.0429(3) 0.40050(10) 0.67066(18) 0.0770(11) Uani 1 d GU . . 
H16 H 0.0321 0.3690 0.6376 0.108(7) Uiso 1 calc R . . 
C21 C 0.5650(2) 0.41440(7) 0.79008(13) 0.0537(8) Uani 1 d GU . . 
C22 C 0.6752(3) 0.40915(9) 0.86358(18) 0.0804(12) Uani 1 d GU . . 
H22 H 0.7258 0.3781 0.8704 0.100(7) Uiso 1 calc R . . 
C23 C 0.7099(3) 0.45037(11) 0.9269(2) 0.0970(15) Uani 1 d GU . . 
H23 H 0.7836 0.4469 0.9761 0.100(7) Uiso 1 calc R . . 
C24 C 0.6343(4) 0.49682(9) 0.91681(19) 0.0889(13) Uani 1 d GU . . 
H24 H 0.6575 0.5244 0.9592 0.100(7) Uiso 1 calc R . . 
C25 C 0.5241(4) 0.50207(7) 0.8433(2) 0.0834(13) Uani 1 d GU . . 
H25 H 0.4736 0.5332 0.8365 0.100(7) Uiso 1 calc R . . 
C26 C 0.4895(3) 0.46086(8) 0.77994(17) 0.0690(10) Uani 1 d GU . . 
H26 H 0.4157 0.4644 0.7308 0.100(7) Uiso 1 calc R . . 
C31 C 0.2208(2) 0.35514(7) 0.95115(12) 0.0552(8) Uani 1 d GU . . 
C32 C 0.3606(2) 0.34817(10) 0.99265(16) 0.0639(9) Uani 1 d GU . . 
H32 H 0.4364 0.3391 0.9521 0.102(7) Uiso 1 calc R . . 
C33 C 0.3870(3) 0.35478(12) 1.09483(17) 0.0823(12) Uani 1 d GU . . 
H33 H 0.4805 0.3501 1.1226 0.102(7) Uiso 1 calc R . . 
C34 C 0.2737(4) 0.36837(11) 1.15550(12) 0.0854(13) Uani 1 d GU . . 
H34 H 0.2913 0.3728 1.2239 0.102(7) Uiso 1 calc R . . 
C35 C 0.1339(3) 0.37535(11) 1.11399(15) 0.0827(11) Uani 1 d GU . . 
H35 H 0.0581 0.3844 1.1546 0.102(7) Uiso 1 calc R . . 
C36 C 0.1075(2) 0.36874(10) 1.01181(16) 0.0702(10) Uani 1 d GU . . 
H36 H 0.0140 0.3734 0.9840 0.102(7) Uiso 1 calc R . . 
C41 C 0.4792(3) 0.39003(10) 0.58578(14) 0.0680(10) Uani 1 d GU . . 
C42 C 0.3450(3) 0.38273(13) 0.53613(19) 0.0771(11) Uani 1 d GU . . 
H42 H 0.2733 0.3632 0.5656 0.201(14) Uiso 1 calc R . . 
C43 C 0.3179(4) 0.40467(16) 0.4424(2) 0.1126(17) Uani 1 d GU . . 
H43 H 0.2281 0.3998 0.4092 0.201(14) Uiso 1 calc R . . 
C44 C 0.4251(5) 0.43391(16) 0.39833(19) 0.168(2) Uani 1 d GU . . 
H44 H 0.4069 0.4486 0.3356 0.201(14) Uiso 1 calc R . . 
C45 C 0.5593(5) 0.44121(17) 0.4480(2) 0.188(3) Uani 1 d GU . . 
H45 H 0.6310 0.4608 0.4185 0.201(14) Uiso 1 calc R . . 
C46 C 0.5864(3) 0.41927(15) 0.5417(2) 0.141(2) Uani 1 d GU . . 
H46 H 0.6762 0.4241 0.5749 0.201(14) Uiso 1 calc R . . 
O1 O 0.4828(5) 0.21947(16) 1.0595(3) 0.1089(12) Uani 1 d . . . 
O2 O 0.2373(6) 0.10599(17) 0.6816(4) 0.1551(19) Uani 1 d . . . 
O3 O 0.7187(5) 0.21674(16) 0.8485(3) 0.1071(12) Uani 1 d . . . 

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 0.05376(8) 0.03950(7) 0.04760(8) -0.00073(4) 0.00478(6) 0.00225(5) 
Cl1 0.1118(8) 0.0723(6) 0.1195(9) 0.0034(6) -0.0324(7) -0.0030(6) 
Cl2 0.0813(6) 0.0755(6) 0.0769(6) -0.0078(4) 0.0024(5) 0.0017(5) 
N1 0.0671(16) 0.0565(14) 0.0716(17) -0.0100(14) 0.0104(14) 0.0065(13) 
N2 0.0721(16) 0.0468(13) 0.0624(15) 0.0029(12) 0.0060(13) -0.0043(13) 
P1 0.0513(4) 0.0433(3) 0.0529(4) 0.0011(3) 0.0048(3) -0.0004(3) 
P2 0.0522(4) 0.0525(4) 0.0537(4) -0.0014(3) 0.0057(3) -0.0018(3) 
C1 0.0541(17) 0.0575(18) 0.073(2) -0.0005(15) 0.0105(16) -0.0070(13) 
C2 0.080(2) 0.0497(16) 0.071(2) 0.0064(16) 0.0106(17) -0.0136(16) 
C3 0.0570(18) 0.066(2) 0.126(3) -0.018(2) 0.020(2) 0.0008(17) 
C4 0.077(2) 0.074(2) 0.102(3) -0.024(2) 0.030(2) 0.009(2) 
C11 0.0574(16) 0.0489(16) 0.075(2) 0.0046(14) 0.0082(15) 0.0037(14) 
C12 0.101(3) 0.0472(17) 0.103(3) -0.0019(18) 0.002(2) 0.012(2) 
C13 0.133(4) 0.049(2) 0.176(5) 0.007(3) 0.009(4) 0.018(3) 
C14 0.128(4) 0.075(2) 0.168(4) 0.056(3) 0.008(4) 0.024(3) 
C15 0.097(3) 0.095(3) 0.121(3) 0.051(2) -0.011(3) 0.005(3) 
C16 0.077(2) 0.074(2) 0.080(2) 0.0204(19) 0.0003(19) -0.002(2) 
C21 0.0608(17) 0.0501(14) 0.0501(15) 0.0050(13) 0.0028(13) -0.0058(14) 
C22 0.088(3) 0.076(2) 0.075(2) -0.0013(19) -0.021(2) 0.008(2) 
C23 0.109(3) 0.095(3) 0.084(3) -0.009(2) -0.033(2) -0.007(3) 
C24 0.125(3) 0.072(2) 0.069(2) -0.005(2) -0.003(2) -0.025(2) 
C25 0.126(3) 0.0539(19) 0.071(2) -0.0001(18) 0.007(2) 0.002(2) 
C26 0.086(2) 0.0618(19) 0.0590(19) 0.0054(16) -0.0022(17) 0.0026(18) 
C31 0.0704(18) 0.0420(14) 0.0537(15) -0.0013(13) 0.0090(13) -0.0034(14) 
C32 0.075(2) 0.0581(18) 0.0589(17) 0.0018(15) 0.0026(16) -0.0042(17) 
C33 0.102(3) 0.079(3) 0.064(2) 0.001(2) -0.011(2) -0.008(2) 
C34 0.133(3) 0.069(2) 0.0550(19) -0.0059(18) 0.012(2) -0.024(2) 
C35 0.114(3) 0.062(2) 0.076(2) -0.0142(18) 0.044(2) -0.016(2) 
C36 0.075(2) 0.064(2) 0.073(2) -0.0079(17) 0.0237(17) -0.0049(18) 
C41 0.081(2) 0.077(2) 0.0467(15) 0.0012(15) 0.0083(15) -0.0202(18) 
C42 0.096(3) 0.079(2) 0.0554(18) 0.0081(18) -0.0072(18) -0.018(2) 
C43 0.159(4) 0.117(4) 0.059(2) 0.012(2) -0.024(3) -0.050(3) 
C44 0.264(5) 0.182(5) 0.055(2) 0.031(3) -0.027(3) -0.127(5) 
C45 0.224(5) 0.260(7) 0.080(3) 0.067(4) -0.012(3) -0.139(5) 
C46 0.132(3) 0.206(5) 0.086(3) 0.051(3) -0.004(3) -0.094(4) 
O1 0.130(3) 0.103(2) 0.096(2) 0.005(2) 0.039(2) -0.014(2) 
O2 0.171(4) 0.105(3) 0.183(4) 0.007(3) -0.064(3) -0.027(3) 
O3 0.130(3) 0.107(2) 0.085(2) 0.000(2) 0.021(2) -0.006(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 N1 2.084(3) . ? 
Pt1 N2 2.107(3) . ? 
Pt1 P1 2.2376(8) . ? 
Pt1 P2 2.2383(9) . ? 
N1 C4 1.497(5) . ? 
N1 H1A 0.9000 . ? 
N1 H1B 0.9000 . ? 
N2 C2 1.486(5) . ? 
N2 H2A 0.9000 . ? 
N2 H2B 0.9000 . ? 
P1 C31 1.8036(18) . ? 
P1 C11 1.810(2) . ? 
P1 C1 1.820(4) . ? 
P2 C41 1.800(2) . ? 
P2 C21 1.812(2) . ? 
P2 C3 1.825(4) . ? 
C1 C2 1.510(5) . ? 
C1 H1C 0.9700 . ? 
C1 H1D 0.9700 . ? 
C2 H2C 0.9700 . ? 
C2 H2D 0.9700 . ? 
C3 C4 1.522(6) . ? 
C3 H3A 0.9700 . ? 
C3 H3B 0.9700 . ? 
C4 H4A 0.9700 . ? 
C4 H4B 0.9700 . ? 
C11 C16 1.3903 . ? 
C11 C12 1.3908 . ? 
C12 C13 1.3894 . ? 
C12 H12 0.9300 . ? 
C13 C14 1.3898 . ? 
C13 H13 0.9300 . ? 
C14 C15 1.3902 . ? 
C14 H14 0.9300 . ? 
C15 C16 1.3895 . ? 
C15 H15 0.9300 . ? 
C16 H16 0.9300 . ? 
C21 C22 1.3900 . ? 
C21 C26 1.3900 . ? 
C22 C23 1.3900 . ? 
C22 H22 0.9300 . ? 
C23 C24 1.3900 . ? 
C23 H23 0.9300 . ? 
C24 C25 1.3900 . ? 
C24 H24 0.9300 . ? 
C25 C26 1.3900 . ? 
C25 H25 0.9300 . ? 
C26 H26 0.9300 . ? 
C31 C32 1.3900 . ? 
C31 C36 1.3900 . ? 
C32 C33 1.3900 . ? 
C32 H32 0.9300 . ? 
C33 C34 1.3900 . ? 
C33 H33 0.9300 . ? 
C34 C35 1.3900 . ? 
C34 H34 0.9300 . ? 
C35 C36 1.3900 . ? 
C35 H35 0.9300 . ? 
C36 H36 0.9300 . ? 
C41 C42 1.3900 . ? 
C41 C46 1.3900 . ? 
C42 C43 1.3900 . ? 
C42 H42 0.9300 . ? 
C43 C44 1.3900 . ? 
C43 H43 0.9300 . ? 
C44 C45 1.3900 . ? 
C44 H44 0.9300 . ? 
C45 C46 1.3900 . ? 
C45 H45 0.9300 . ? 
C46 H46 0.9300 . ? 
O1 O1 0.000(14) 1 ? 
O2 O2 0.000(16) 1 ? 
O3 O3 0.000(15) 1 ? 

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 
N1 Pt1 N2 88.52(12) . . ? 
N1 Pt1 P1 172.75(9) . . ? 
N2 Pt1 P1 84.42(8) . . ? 
N1 Pt1 P2 83.98(9) . . ? 
N2 Pt1 P2 172.33(8) . . ? 
P1 Pt1 P2 103.13(3) . . ? 
C4 N1 Pt1 116.3(2) . . ? 
C4 N1 H1A 108.2 . . ? 
Pt1 N1 H1A 108.2 . . ? 
C4 N1 H1B 108.2 . . ? 
Pt1 N1 H1B 108.2 . . ? 
H1A N1 H1B 107.4 . . ? 
C2 N2 Pt1 115.6(2) . . ? 
C2 N2 H2A 108.4 . . ? 
Pt1 N2 H2A 108.4 . . ? 
C2 N2 H2B 108.4 . . ? 
Pt1 N2 H2B 108.4 . . ? 
H2A N2 H2B 107.4 . . ? 
C31 P1 C11 107.42(10) . . ? 
C31 P1 C1 105.71(16) . . ? 
C11 P1 C1 106.61(14) . . ? 
C31 P1 Pt1 113.99(7) . . ? 
C11 P1 Pt1 121.17(8) . . ? 
C1 P1 Pt1 100.40(12) . . ? 
C41 P2 C21 106.03(11) . . ? 
C41 P2 C3 105.08(19) . . ? 
C21 P2 C3 108.15(16) . . ? 
C41 P2 Pt1 113.53(9) . . ? 
C21 P2 Pt1 122.75(8) . . ? 
C3 P2 Pt1 99.72(14) . . ? 
C2 C1 P1 108.1(3) . . ? 
C2 C1 H1C 110.1 . . ? 
P1 C1 H1C 110.1 . . ? 
C2 C1 H1D 110.1 . . ? 
P1 C1 H1D 110.1 . . ? 
H1C C1 H1D 108.4 . . ? 
N2 C2 C1 108.8(3) . . ? 
N2 C2 H2C 109.9 . . ? 
C1 C2 H2C 109.9 . . ? 
N2 C2 H2D 109.9 . . ? 
C1 C2 H2D 109.9 . . ? 
H2C C2 H2D 108.3 . . ? 
C4 C3 P2 106.1(3) . . ? 
C4 C3 H3A 110.5 . . ? 
P2 C3 H3A 110.5 . . ? 
C4 C3 H3B 110.5 . . ? 
P2 C3 H3B 110.5 . . ? 
H3A C3 H3B 108.7 . . ? 
N1 C4 C3 107.0(3) . . ? 
N1 C4 H4A 110.3 . . ? 
C3 C4 H4A 110.3 . . ? 
N1 C4 H4B 110.3 . . ? 
C3 C4 H4B 110.3 . . ? 
H4A C4 H4B 108.6 . . ? 
C16 C11 C12 119.9 . . ? 
C16 C11 P1 118.87(12) . . ? 
C12 C11 P1 121.06(12) . . ? 
C13 C12 C11 120.0 . . ? 
C13 C12 H12 120.0 . . ? 
C11 C12 H12 120.0 . . ? 
C12 C13 C14 120.0 . . ? 
C12 C13 H13 120.0 . . ? 
C14 C13 H13 120.0 . . ? 
C13 C14 C15 120.0 . . ? 
C13 C14 H14 120.0 . . ? 
C15 C14 H14 120.0 . . ? 
C16 C15 C14 120.0 . . ? 
C16 C15 H15 120.0 . . ? 
C14 C15 H15 120.0 . . ? 
C15 C16 C11 120.1 . . ? 
C15 C16 H16 120.0 . . ? 
C11 C16 H16 120.0 . . ? 
C22 C21 C26 120.0 . . ? 
C22 C21 P2 120.98(11) . . ? 
C26 C21 P2 119.02(11) . . ? 
C23 C22 C21 120.0 . . ? 
C23 C22 H22 120.0 . . ? 
C21 C22 H22 120.0 . . ? 
C24 C23 C22 120.0 . . ? 
C24 C23 H23 120.0 . . ? 
C22 C23 H23 120.0 . . ? 
C23 C24 C25 120.0 . . ? 
C23 C24 H24 120.0 . . ? 
C25 C24 H24 120.0 . . ? 
C26 C25 C24 120.0 . . ? 
C26 C25 H25 120.0 . . ? 
C24 C25 H25 120.0 . . ? 
C25 C26 C21 120.0 . . ? 
C25 C26 H26 120.0 . . ? 
C21 C26 H26 120.0 . . ? 
C32 C31 C36 120.0 . . ? 
C32 C31 P1 120.34(11) . . ? 
C36 C31 P1 119.58(11) . . ? 
C31 C32 C33 120.0 . . ? 
C31 C32 H32 120.0 . . ? 
C33 C32 H32 120.0 . . ? 
C34 C33 C32 120.0 . . ? 
C34 C33 H33 120.0 . . ? 
C32 C33 H33 120.0 . . ? 
C35 C34 C33 120.0 . . ? 
C35 C34 H34 120.0 . . ? 
C33 C34 H34 120.0 . . ? 
C34 C35 C36 120.0 . . ? 
C34 C35 H35 120.0 . . ? 
C36 C35 H35 120.0 . . ? 
C35 C36 C31 120.0 . . ? 
C35 C36 H36 120.0 . . ? 
C31 C36 H36 120.0 . . ? 
C42 C41 C46 120.0 . . ? 
C42 C41 P2 120.72(14) . . ? 
C46 C41 P2 119.28(14) . . ? 
C43 C42 C41 120.0 . . ? 
C43 C42 H42 120.0 . . ? 
C41 C42 H42 120.0 . . ? 
C42 C43 C44 120.0 . . ? 
C42 C43 H43 120.0 . . ? 
C44 C43 H43 120.0 . . ? 
C45 C44 C43 120.0 . . ? 
C45 C44 H44 120.0 . . ? 
C43 C44 H44 120.0 . . ? 
C44 C45 C46 120.0 . . ? 
C44 C45 H45 120.0 . . ? 
C46 C45 H45 120.0 . . ? 
C45 C46 C41 120.0 . . ? 
C45 C46 H46 120.0 . . ? 
C41 C46 H46 120.0 . . ? 

loop_ 
_geom_torsion_atom_site_label_1 
_geom_torsion_atom_site_label_2 
_geom_torsion_atom_site_label_3 
_geom_torsion_atom_site_label_4 
_geom_torsion 
_geom_torsion_site_symmetry_1 
_geom_torsion_site_symmetry_2 
_geom_torsion_site_symmetry_3 
_geom_torsion_site_symmetry_4 
_geom_torsion_publ_flag 
N2 Pt1 N1 C4 168.9(3) . . . . ? 
P1 Pt1 N1 C4 -178.3(6) . . . . ? 
P2 Pt1 N1 C4 -9.5(3) . . . . ? 
N1 Pt1 N2 C2 167.7(3) . . . . ? 
P1 Pt1 N2 C2 -10.7(2) . . . . ? 
P2 Pt1 N2 C2 179.6(5) . . . . ? 
N1 Pt1 P1 C31 84.2(7) . . . . ? 
N2 Pt1 P1 C31 97.09(11) . . . . ? 
P2 Pt1 P1 C31 -84.30(8) . . . . ? 
N1 Pt1 P1 C11 -145.1(7) . . . . ? 
N2 Pt1 P1 C11 -132.21(12) . . . . ? 
P2 Pt1 P1 C11 46.39(10) . . . . ? 
N1 Pt1 P1 C1 -28.3(7) . . . . ? 
N2 Pt1 P1 C1 -15.43(16) . . . . ? 
P2 Pt1 P1 C1 163.18(14) . . . . ? 
N1 Pt1 P2 C41 92.63(14) . . . . ? 
N2 Pt1 P2 C41 80.7(7) . . . . ? 
P1 Pt1 P2 C41 -88.82(10) . . . . ? 
N1 Pt1 P2 C21 -137.71(13) . . . . ? 
N2 Pt1 P2 C21 -149.6(6) . . . . ? 
P1 Pt1 P2 C21 40.84(9) . . . . ? 
N1 Pt1 P2 C3 -18.63(19) . . . . ? 
N2 Pt1 P2 C3 -30.5(7) . . . . ? 
P1 Pt1 P2 C3 159.92(17) . . . . ? 
C31 P1 C1 C2 -78.2(3) . . . . ? 
C11 P1 C1 C2 167.7(3) . . . . ? 
Pt1 P1 C1 C2 40.5(3) . . . . ? 
Pt1 N2 C2 C1 39.5(4) . . . . ? 
P1 C1 C2 N2 -52.3(4) . . . . ? 
C41 P2 C3 C4 -72.5(3) . . . . ? 
C21 P2 C3 C4 174.6(3) . . . . ? 
Pt1 P2 C3 C4 45.3(3) . . . . ? 
Pt1 N1 C4 C3 41.1(4) . . . . ? 
P2 C3 C4 N1 -55.9(4) . . . . ? 
C31 P1 C11 C16 -166.89(14) . . . . ? 
C1 P1 C11 C16 -54.0(2) . . . . ? 
Pt1 P1 C11 C16 59.66(16) . . . . ? 
C31 P1 C11 C12 17.32(16) . . . . ? 
C1 P1 C11 C12 130.26(19) . . . . ? 
Pt1 P1 C11 C12 -116.13(13) . . . . ? 
C16 C11 C12 C13 0.0 . . . . ? 
P1 C11 C12 C13 175.79(17) . . . . ? 
C11 C12 C13 C14 0.0 . . . . ? 
C12 C13 C14 C15 0.0 . . . . ? 
C13 C14 C15 C16 0.0 . . . . ? 
C14 C15 C16 C11 0.0 . . . . ? 
C12 C11 C16 C15 0.0 . . . . ? 
P1 C11 C16 C15 -175.87(16) . . . . ? 
C41 P2 C21 C22 -141.39(15) . . . . ? 
C3 P2 C21 C22 -29.1(2) . . . . ? 
Pt1 P2 C21 C22 85.86(14) . . . . ? 
C41 P2 C21 C26 38.69(16) . . . . ? 
C3 P2 C21 C26 151.0(2) . . . . ? 
Pt1 P2 C21 C26 -94.06(12) . . . . ? 
C26 C21 C22 C23 0.0 . . . . ? 
P2 C21 C22 C23 -179.91(14) . . . . ? 
C21 C22 C23 C24 0.0 . . . . ? 
C22 C23 C24 C25 0.0 . . . . ? 
C23 C24 C25 C26 0.0 . . . . ? 
C24 C25 C26 C21 0.0 . . . . ? 
C22 C21 C26 C25 0.0 . . . . ? 
P2 C21 C26 C25 179.92(14) . . . . ? 
C11 P1 C31 C32 -122.82(14) . . . . ? 
C1 P1 C31 C32 123.64(16) . . . . ? 
Pt1 P1 C31 C32 14.34(13) . . . . ? 
C11 P1 C31 C36 60.59(14) . . . . ? 
C1 P1 C31 C36 -52.95(17) . . . . ? 
Pt1 P1 C31 C36 -162.25(10) . . . . ? 
C36 C31 C32 C33 0.0 . . . . ? 
P1 C31 C32 C33 -176.58(12) . . . . ? 
C31 C32 C33 C34 0.0 . . . . ? 
C32 C33 C34 C35 0.0 . . . . ? 
C33 C34 C35 C36 0.0 . . . . ? 
C34 C35 C36 C31 0.0 . . . . ? 
C32 C31 C36 C35 0.0 . . . . ? 
P1 C31 C36 C35 176.60(12) . . . . ? 
C21 P2 C41 C42 -122.58(18) . . . . ? 
C3 P2 C41 C42 123.0(2) . . . . ? 
Pt1 P2 C41 C42 15.07(19) . . . . ? 
C21 P2 C41 C46 58.17(19) . . . . ? 
C3 P2 C41 C46 -56.2(2) . . . . ? 
Pt1 P2 C41 C46 -164.18(16) . . . . ? 
C46 C41 C42 C43 0.0 . . . . ? 
P2 C41 C42 C43 -179.25(18) . . . . ? 
C41 C42 C43 C44 0.0 . . . . ? 
C42 C43 C44 C45 0.0 . . . . ? 
C43 C44 C45 C46 0.0 . . . . ? 
C44 C45 C46 C41 0.0 . . . . ? 
C42 C41 C46 C45 0.0 . . . . ? 
P2 C41 C46 C45 179.26(17) . . . . ? 

loop_ 
_geom_hbond_atom_site_label_D 
_geom_hbond_atom_site_label_H 
_geom_hbond_atom_site_label_A 
_geom_hbond_distance_DH 
_geom_hbond_distance_HA 
_geom_hbond_distance_DA 
_geom_hbond_angle_DHA 
_geom_hbond_site_symmetry_A 
N1 H1A O3  0.90 2.18 2.996(5) 150.4 1 

_diffrn_measured_fraction_theta_max    0.974 
_diffrn_reflns_theta_full              71.91 
_diffrn_measured_fraction_theta_full   0.974 
_refine_diff_density_max    1.325 
_refine_diff_density_min   -1.214 
_refine_diff_density_rms    0.117
# = = = END

data_ptbw16 #(Figure 8)

_database_code_CSD	152978

_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          'Pt (C15 H18 P N)2 . 2Cl . 2(CH3NO2) . H2O'
_chemical_formula_sum 
'C32 H44 Cl2 N4 O5 P2 Pt' 
_chemical_formula_weight          892.64 

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' 
'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' 
'O'  'O'   0.0106   0.0060 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            Triclinic 
_symmetry_space_group_name_H-M    P-1 

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

_cell_length_a                    9.4849(8) 
_cell_length_b                    11.3914(9) 
_cell_length_c                    17.8243(15) 
_cell_angle_alpha                 95.7700(10) 
_cell_angle_beta                  96.9850(10) 
_cell_angle_gamma                 109.0030(10) 
_cell_volume                      1787.1(3) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     150(2) 
_cell_measurement_reflns_used     7806
_cell_measurement_theta_min       2
_cell_measurement_theta_max       26.5 

_exptl_crystal_description        lath 
_exptl_crystal_colour             Colourless 
_exptl_crystal_size_max           0.38 
_exptl_crystal_size_mid           0.10
_exptl_crystal_size_min           0.05
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.659 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              892 
_exptl_absorpt_coefficient_mu     4.209 
_exptl_absorpt_correction_type    sadabs 
_exptl_absorpt_correction_T_min   0.637
_exptl_absorpt_correction_T_max   0.928
_exptl_absorpt_process_details    ? 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       150(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   'SMART APEX CCD area detector' 
_diffrn_measurement_method        'phi and omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             12153 
_diffrn_reflns_av_R_equivalents   0.0261 
_diffrn_reflns_av_sigmaI/netI     0.0567 
_diffrn_reflns_limit_h_min        -11 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        -14 
_diffrn_reflns_limit_k_max        14 
_diffrn_reflns_limit_l_min        -22 
_diffrn_reflns_limit_l_max        22 
_diffrn_reflns_theta_min          1.91 
_diffrn_reflns_theta_max          26.38 
_reflns_number_total              7160 
_reflns_number_gt                 6183 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SHELXTL' 
_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^)+(0.0320P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      'heavy atom method' 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    'geometric except water H atoms, difmap' 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        0 
_refine_ls_number_reflns          7160 
_refine_ls_number_parameters      423 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0340 
_refine_ls_R_factor_gt            0.0296 
_refine_ls_wR_factor_ref          0.0669 
_refine_ls_wR_factor_gt           0.0663 
_refine_ls_goodness_of_fit_ref    0.940 
_refine_ls_restrained_S_all       0.940 
_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 0.316739(19) 0.359416(15) 0.303351(9) 0.01695(6) Uani 1 1 d . . . 
N1A N 0.2618(4) 0.3092(3) 0.41076(18) 0.0218(8) Uani 1 1 d . . . 
H1A1 H 0.2403 0.2239 0.4069 0.026 Uiso 1 1 calc R . . 
H1A2 H 0.3491 0.3457 0.4458 0.026 Uiso 1 1 calc R . . 
C2A C 0.1396(5) 0.3366(4) 0.4460(2) 0.0234(10) Uani 1 1 d . . . 
H2A1 H 0.1541 0.4269 0.4476 0.028 Uiso 1 1 calc R . . 
H2A2 H 0.1466 0.3186 0.4992 0.028 Uiso 1 1 calc R . . 
C3A C -0.0158(5) 0.2597(4) 0.4024(2) 0.0246(10) Uani 1 1 d . . . 
H3A1 H -0.0929 0.2723 0.4319 0.029 Uiso 1 1 calc R . . 
H3A2 H -0.0270 0.1696 0.3976 0.029 Uiso 1 1 calc R . . 
C4A C -0.0459(5) 0.2935(4) 0.3223(2) 0.0220(10) Uani 1 1 d . . . 
H4A1 H -0.0306 0.3843 0.3274 0.026 Uiso 1 1 calc R . . 
H4A2 H -0.1533 0.2475 0.3003 0.026 Uiso 1 1 calc R . . 
P5A P 0.06996(12) 0.25954(10) 0.25573(6) 0.0179(2) Uani 1 1 d . . . 
C6A C -0.0125(5) 0.3072(4) 0.1717(2) 0.0201(9) Uani 1 1 d . . . 
C7A C -0.1188(5) 0.2232(4) 0.1140(2) 0.0261(10) Uani 1 1 d . . . 
H7A H -0.1466 0.1355 0.1155 0.031 Uiso 1 1 calc R . . 
C8A C -0.1851(6) 0.2663(5) 0.0541(3) 0.0308(11) Uani 1 1 d . . . 
H8A H -0.2579 0.2082 0.0145 0.037 Uiso 1 1 calc R . . 
C9A C -0.1452(6) 0.3945(5) 0.0518(3) 0.0331(12) Uani 1 1 d . . . 
H9A H -0.1891 0.4242 0.0103 0.040 Uiso 1 1 calc R . . 
C10A C -0.0416(5) 0.4780(4) 0.1100(3) 0.0291(11) Uani 1 1 d . . . 
H10A H -0.0149 0.5657 0.1089 0.035 Uiso 1 1 calc R . . 
C11A C 0.0240(5) 0.4353(4) 0.1704(3) 0.0242(10) Uani 1 1 d . . . 
H11A H 0.0938 0.4937 0.2110 0.029 Uiso 1 1 calc R . . 
C12A C 0.0203(5) 0.0906(4) 0.2411(2) 0.0177(9) Uani 1 1 d . . . 
C13A C -0.1274(5) 0.0104(4) 0.2366(2) 0.0221(9) Uani 1 1 d . . . 
H13A H -0.2070 0.0436 0.2383 0.026 Uiso 1 1 calc R . . 
C14A C -0.1588(5) -0.1190(4) 0.2295(2) 0.0256(10) Uani 1 1 d . . . 
H14A H -0.2594 -0.1740 0.2275 0.031 Uiso 1 1 calc R . . 
C15A C -0.0443(5) -0.1667(4) 0.2256(2) 0.0270(11) Uani 1 1 d . . . 
H15A H -0.0664 -0.2550 0.2203 0.032 Uiso 1 1 calc R . . 
C16A C 0.1022(5) -0.0886(4) 0.2292(3) 0.0289(11) Uani 1 1 d . . . 
H16A H 0.1804 -0.1230 0.2258 0.035 Uiso 1 1 calc R . . 
C17A C 0.1361(5) 0.0415(4) 0.2379(2) 0.0228(10) Uani 1 1 d . . . 
H17A H 0.2375 0.0959 0.2416 0.027 Uiso 1 1 calc R . . 
N1B N 0.5371(4) 0.4599(3) 0.36338(19) 0.0202(8) Uani 1 1 d . . . 
H1B1 H 0.5498 0.5437 0.3651 0.024 Uiso 1 1 calc R . . 
H1B2 H 0.5371 0.4436 0.4129 0.024 Uiso 1 1 calc R . . 
C2B C 0.6756(5) 0.4441(4) 0.3400(2) 0.0255(10) Uani 1 1 d . . . 
H2B1 H 0.6671 0.3549 0.3381 0.031 Uiso 1 1 calc R . . 
H2B2 H 0.7640 0.4946 0.3790 0.031 Uiso 1 1 calc R . . 
C3B C 0.7019(5) 0.4836(4) 0.2632(2) 0.0239(10) Uani 1 1 d . . . 
H3B1 H 0.8056 0.4893 0.2559 0.029 Uiso 1 1 calc R . . 
H3B2 H 0.6949 0.5684 0.2627 0.029 Uiso 1 1 calc R . . 
C4B C 0.5905(5) 0.3946(4) 0.1968(2) 0.0227(10) Uani 1 1 d . . . 
H4B1 H 0.5876 0.3079 0.2012 0.027 Uiso 1 1 calc R . . 
H4B2 H 0.6268 0.4159 0.1484 0.027 Uiso 1 1 calc R . . 
P5B P 0.40046(13) 0.39908(10) 0.19216(6) 0.0184(2) Uani 1 1 d . . . 
C6B C 0.3001(5) 0.2893(4) 0.1052(2) 0.0201(9) Uani 1 1 d . . . 
C7B C 0.2132(5) 0.3202(4) 0.0482(2) 0.0250(10) Uani 1 1 d . . . 
H7B H 0.2041 0.4012 0.0532 0.030 Uiso 1 1 calc R . . 
C8B C 0.1389(5) 0.2341(4) -0.0165(3) 0.0292(11) Uani 1 1 d . . . 
H8B H 0.0800 0.2565 -0.0559 0.035 Uiso 1 1 calc R . . 
C9B C 0.1501(5) 0.1164(4) -0.0242(3) 0.0295(11) Uani 1 1 d . . . 
H9B H 0.0981 0.0571 -0.0684 0.035 Uiso 1 1 calc R . . 
C10B C 0.2370(6) 0.0849(4) 0.0327(3) 0.0320(11) Uani 1 1 d . . . 
H10B H 0.2447 0.0035 0.0275 0.038 Uiso 1 1 calc R . . 
C11B C 0.3135(5) 0.1709(4) 0.0976(2) 0.0264(10) Uani 1 1 d . . . 
H11B H 0.3743 0.1491 0.1363 0.032 Uiso 1 1 calc R . . 
C12B C 0.4226(5) 0.5548(4) 0.1686(2) 0.0210(9) Uani 1 1 d . . . 
C13B C 0.4738(5) 0.5880(4) 0.1012(2) 0.0254(10) Uani 1 1 d . . . 
H13B H 0.4940 0.5284 0.0670 0.030 Uiso 1 1 calc R . . 
C14B C 0.4954(5) 0.7082(4) 0.0839(3) 0.0296(11) Uani 1 1 d . . . 
H14B H 0.5302 0.7307 0.0378 0.036 Uiso 1 1 calc R . . 
C15B C 0.4660(5) 0.7950(4) 0.1340(3) 0.0317(12) Uani 1 1 d . . . 
H15B H 0.4792 0.8769 0.1218 0.038 Uiso 1 1 calc R . . 
C16B C 0.4177(5) 0.7634(4) 0.2015(3) 0.0272(11) Uani 1 1 d . . . 
H16B H 0.4000 0.8241 0.2361 0.033 Uiso 1 1 calc R . . 
C17B C 0.3949(5) 0.6431(4) 0.2190(2) 0.0220(10) Uani 1 1 d . . . 
H17B H 0.3605 0.6212 0.2653 0.026 Uiso 1 1 calc R . . 
Cl1 Cl 0.58017(13) 0.35984(10) 0.52620(6) 0.0288(3) Uani 1 1 d . . . 
Cl2 Cl 0.53932(13) 0.09523(10) 0.25691(7) 0.0291(3) Uani 1 1 d . . . 
C1N C 0.3776(6) 0.0919(5) 0.6016(3) 0.0409(13) Uani 1 1 d . . . 
H1N1 H 0.4599 0.1483 0.6407 0.061 Uiso 1 1 calc R . . 
H1N2 H 0.4164 0.0804 0.5539 0.061 Uiso 1 1 calc R . . 
H1N3 H 0.3364 0.0104 0.6189 0.061 Uiso 1 1 calc R . . 
N1N N 0.2574(5) 0.1466(4) 0.5884(2) 0.0356(10) Uani 1 1 d . . . 
O1N1 O 0.1473(5) 0.0882(4) 0.5415(3) 0.0766(15) Uani 1 1 d . . . 
O1N2 O 0.2726(4) 0.2478(3) 0.6245(2) 0.0430(9) Uani 1 1 d . . . 
C2N C 0.8183(6) 0.1732(4) 0.5774(3) 0.0386(13) Uani 1 1 d . . . 
H2N1 H 0.8550 0.1715 0.5284 0.058 Uiso 1 1 calc R . . 
H2N2 H 0.7078 0.1468 0.5683 0.058 Uiso 1 1 calc R . . 
H2N3 H 0.8501 0.1159 0.6073 0.058 Uiso 1 1 calc R . . 
N2N N 0.8821(5) 0.3022(4) 0.6201(2) 0.0337(10) Uani 1 1 d . . . 
O2N1 O 0.8494(5) 0.3221(4) 0.6823(2) 0.0575(12) Uani 1 1 d . . . 
O2N2 O 0.9645(4) 0.3830(3) 0.5899(2) 0.0496(10) Uani 1 1 d . . . 
O1W O 0.5920(5) 0.8936(4) 0.5892(3) 0.0450(10) Uani 1 1 d . . . 
H1W1 H 0.561(7) 0.899(5) 0.630(3) 0.049(19) Uiso 1 1 d . . . 
H1W2 H 0.527(8) 0.832(6) 0.561(4) 0.08(3) Uiso 1 1 d . . . 

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 0.01692(9) 0.01724(9) 0.01638(9) 0.00657(6) 0.00493(6) 0.00345(7) 
N1A 0.020(2) 0.030(2) 0.0125(17) 0.0073(15) 0.0020(15) 0.0035(17) 
C2A 0.025(3) 0.025(2) 0.021(2) 0.0068(19) 0.0084(19) 0.007(2) 
C3A 0.022(2) 0.031(3) 0.023(2) 0.009(2) 0.0114(19) 0.008(2) 
C4A 0.018(2) 0.025(2) 0.023(2) 0.0040(19) 0.0056(19) 0.007(2) 
P5A 0.0174(6) 0.0184(6) 0.0178(5) 0.0061(4) 0.0036(5) 0.0046(5) 
C6A 0.019(2) 0.026(2) 0.019(2) 0.0081(18) 0.0086(18) 0.009(2) 
C7A 0.030(3) 0.020(2) 0.028(2) 0.0069(19) 0.002(2) 0.009(2) 
C8A 0.031(3) 0.037(3) 0.023(2) 0.006(2) 0.000(2) 0.011(2) 
C9A 0.036(3) 0.047(3) 0.028(3) 0.020(2) 0.008(2) 0.024(3) 
C10A 0.032(3) 0.030(3) 0.034(3) 0.016(2) 0.015(2) 0.016(2) 
C11A 0.023(2) 0.026(2) 0.027(2) 0.0087(19) 0.010(2) 0.010(2) 
C12A 0.018(2) 0.020(2) 0.017(2) 0.0084(17) 0.0037(17) 0.0055(18) 
C13A 0.020(2) 0.024(2) 0.022(2) 0.0059(18) 0.0039(19) 0.007(2) 
C14A 0.022(3) 0.026(2) 0.024(2) 0.0113(19) 0.003(2) -0.001(2) 
C15A 0.034(3) 0.018(2) 0.026(2) 0.0072(19) 0.003(2) 0.005(2) 
C16A 0.026(3) 0.029(3) 0.037(3) 0.012(2) 0.010(2) 0.013(2) 
C17A 0.023(2) 0.021(2) 0.023(2) 0.0065(18) 0.0058(19) 0.003(2) 
N1B 0.019(2) 0.0185(18) 0.0173(18) 0.0031(15) 0.0003(15) -0.0003(16) 
C2B 0.018(2) 0.027(2) 0.030(2) 0.006(2) 0.005(2) 0.003(2) 
C3B 0.021(2) 0.021(2) 0.030(2) 0.0050(19) 0.008(2) 0.006(2) 
C4B 0.025(2) 0.023(2) 0.025(2) 0.0075(19) 0.014(2) 0.010(2) 
P5B 0.0211(6) 0.0174(6) 0.0172(5) 0.0060(4) 0.0071(5) 0.0052(5) 
C6B 0.020(2) 0.022(2) 0.016(2) 0.0047(17) 0.0060(18) 0.0016(19) 
C7B 0.026(3) 0.025(2) 0.024(2) 0.0047(19) 0.007(2) 0.008(2) 
C8B 0.027(3) 0.034(3) 0.026(2) 0.008(2) 0.007(2) 0.008(2) 
C9B 0.033(3) 0.029(3) 0.018(2) -0.0025(19) 0.004(2) 0.001(2) 
C10B 0.044(3) 0.017(2) 0.031(3) 0.002(2) 0.010(2) 0.004(2) 
C11B 0.032(3) 0.023(2) 0.023(2) 0.0082(19) 0.007(2) 0.007(2) 
C12B 0.022(2) 0.019(2) 0.022(2) 0.0070(18) 0.0035(19) 0.0058(19) 
C13B 0.025(3) 0.026(2) 0.024(2) 0.0069(19) 0.005(2) 0.007(2) 
C14B 0.025(3) 0.031(3) 0.029(3) 0.017(2) 0.004(2) 0.001(2) 
C15B 0.026(3) 0.022(2) 0.043(3) 0.015(2) -0.004(2) 0.003(2) 
C16B 0.021(2) 0.020(2) 0.039(3) 0.005(2) 0.002(2) 0.006(2) 
C17B 0.019(2) 0.022(2) 0.023(2) 0.0050(18) 0.0021(19) 0.0056(19) 
Cl1 0.0288(6) 0.0286(6) 0.0285(6) 0.0076(5) 0.0018(5) 0.0090(5) 
Cl2 0.0246(6) 0.0238(6) 0.0404(7) 0.0105(5) 0.0055(5) 0.0086(5) 
C1N 0.052(4) 0.040(3) 0.037(3) 0.016(2) 0.009(3) 0.020(3) 
N1N 0.038(3) 0.030(2) 0.038(2) 0.012(2) 0.007(2) 0.009(2) 
O1N1 0.052(3) 0.060(3) 0.104(4) -0.014(3) -0.024(3) 0.022(2) 
O1N2 0.060(3) 0.027(2) 0.044(2) 0.0093(17) 0.0193(19) 0.0127(19) 
C2N 0.043(3) 0.028(3) 0.040(3) 0.005(2) 0.008(3) 0.005(2) 
N2N 0.031(2) 0.041(3) 0.031(2) 0.005(2) 0.004(2) 0.017(2) 
O2N1 0.093(3) 0.072(3) 0.029(2) 0.007(2) 0.018(2) 0.055(3) 
O2N2 0.034(2) 0.036(2) 0.074(3) 0.009(2) 0.020(2) 0.0024(18) 
O1W 0.051(3) 0.038(2) 0.043(3) 0.006(2) 0.014(2) 0.008(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 N1B 2.116(3) . ? 
Pt1 N1A 2.129(3) . ? 
Pt1 P5A 2.2543(11) . ? 
Pt1 P5B 2.2565(11) . ? 
N1A C2A 1.485(5) . ? 
C2A C3A 1.513(6) . ? 
C3A C4A 1.532(6) . ? 
C4A P5A 1.808(4) . ? 
P5A C12A 1.809(4) . ? 
P5A C6A 1.817(4) . ? 
C6A C7A 1.382(6) . ? 
C6A C11A 1.390(6) . ? 
C7A C8A 1.386(6) . ? 
C8A C9A 1.390(7) . ? 
C9A C10A 1.376(7) . ? 
C10A C11A 1.386(6) . ? 
C12A C13A 1.388(6) . ? 
C12A C17A 1.390(6) . ? 
C13A C14A 1.395(6) . ? 
C14A C15A 1.369(6) . ? 
C15A C16A 1.374(6) . ? 
C16A C17A 1.399(6) . ? 
N1B C2B 1.484(5) . ? 
C2B C3B 1.509(6) . ? 
C3B C4B 1.518(6) . ? 
C4B P5B 1.812(4) . ? 
P5B C12B 1.816(4) . ? 
P5B C6B 1.830(4) . ? 
C6B C7B 1.377(6) . ? 
C6B C11B 1.390(6) . ? 
C7B C8B 1.383(6) . ? 
C8B C9B 1.373(6) . ? 
C9B C10B 1.378(6) . ? 
C10B C11B 1.389(6) . ? 
C12B C13B 1.390(6) . ? 
C12B C17B 1.391(6) . ? 
C13B C14B 1.389(6) . ? 
C14B C15B 1.384(7) . ? 
C15B C16B 1.378(7) . ? 
C16B C17B 1.391(6) . ? 
C1N N1N 1.474(6) . ? 
N1N O1N1 1.206(5) . ? 
N1N O1N2 1.218(5) . ? 
C2N N2N 1.479(6) . ? 
N2N O2N1 1.206(5) . ? 
N2N O2N2 1.216(5) . ? 

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 
N1B Pt1 N1A 86.04(13) . . ? 
N1B Pt1 P5A 171.43(10) . . ? 
N1A Pt1 P5A 86.69(10) . . ? 
N1B Pt1 P5B 89.60(10) . . ? 
N1A Pt1 P5B 171.67(10) . . ? 
P5A Pt1 P5B 98.16(4) . . ? 
C2A N1A Pt1 123.6(3) . . ? 
N1A C2A C3A 112.2(3) . . ? 
C2A C3A C4A 113.3(4) . . ? 
C3A C4A P5A 115.6(3) . . ? 
C4A P5A C12A 105.8(2) . . ? 
C4A P5A C6A 98.93(19) . . ? 
C12A P5A C6A 109.15(19) . . ? 
C4A P5A Pt1 110.18(14) . . ? 
C12A P5A Pt1 112.42(14) . . ? 
C6A P5A Pt1 118.83(15) . . ? 
C7A C6A C11A 119.5(4) . . ? 
C7A C6A P5A 123.1(3) . . ? 
C11A C6A P5A 117.0(3) . . ? 
C6A C7A C8A 120.3(4) . . ? 
C7A C8A C9A 120.1(4) . . ? 
C10A C9A C8A 119.6(4) . . ? 
C9A C10A C11A 120.5(4) . . ? 
C10A C11A C6A 120.0(4) . . ? 
C13A C12A C17A 119.9(4) . . ? 
C13A C12A P5A 122.0(3) . . ? 
C17A C12A P5A 118.0(3) . . ? 
C12A C13A C14A 119.8(4) . . ? 
C15A C14A C13A 119.9(4) . . ? 
C14A C15A C16A 120.9(4) . . ? 
C15A C16A C17A 119.9(4) . . ? 
C12A C17A C16A 119.5(4) . . ? 
C2B N1B Pt1 123.4(3) . . ? 
N1B C2B C3B 112.7(3) . . ? 
C2B C3B C4B 113.5(4) . . ? 
C3B C4B P5B 113.6(3) . . ? 
C4B P5B C12B 102.5(2) . . ? 
C4B P5B C6B 102.4(2) . . ? 
C12B P5B C6B 106.03(19) . . ? 
C4B P5B Pt1 110.11(14) . . ? 
C12B P5B Pt1 115.68(15) . . ? 
C6B P5B Pt1 118.26(14) . . ? 
C7B C6B C11B 119.7(4) . . ? 
C7B C6B P5B 122.3(3) . . ? 
C11B C6B P5B 117.9(3) . . ? 
C6B C7B C8B 120.4(4) . . ? 
C9B C8B C7B 120.3(4) . . ? 
C8B C9B C10B 119.6(4) . . ? 
C9B C10B C11B 120.7(4) . . ? 
C10B C11B C6B 119.3(4) . . ? 
C13B C12B C17B 119.6(4) . . ? 
C13B C12B P5B 119.9(3) . . ? 
C17B C12B P5B 120.4(3) . . ? 
C14B C13B C12B 120.2(4) . . ? 
C15B C14B C13B 119.7(4) . . ? 
C16B C15B C14B 120.3(4) . . ? 
C15B C16B C17B 120.2(4) . . ? 
C16B C17B C12B 119.8(4) . . ? 
O1N1 N1N O1N2 122.8(5) . . ? 
O1N1 N1N C1N 117.7(4) . . ? 
O1N2 N1N C1N 119.4(4) . . ? 
O2N1 N2N O2N2 123.5(5) . . ? 
O2N1 N2N C2N 118.8(5) . . ? 
O2N2 N2N C2N 117.8(4) . . ? 

_diffrn_measured_fraction_theta_max    0.978 
_diffrn_reflns_theta_full              26.38 
_diffrn_measured_fraction_theta_full   0.978 
_refine_diff_density_max    2.331 
_refine_diff_density_min   -1.079 
_refine_diff_density_rms    0.128