# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2008 

data_p3psem 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C68 H71 Cl3 N4 O P4 Se' 
_chemical_formula_weight          1269.48 
 
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' 
 'Se'  'Se'  -0.0929   2.2259 
 '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' 
 '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    P21/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                    13.2007(4) 
_cell_length_b                    23.8974(6) 
_cell_length_c                    20.0702(6) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  97.571(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      6276.2(3) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     110(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        block 
_exptl_crystal_colour             colourless 
_exptl_crystal_size_max           0.40 
_exptl_crystal_size_mid           0.20 
_exptl_crystal_size_min           0.15 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.344 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              2640 
_exptl_absorpt_coefficient_mu     0.874 
_exptl_absorpt_correction_type    empirical 
_exptl_absorpt_correction_T_min   0.7211 
_exptl_absorpt_correction_T_max   0.8800 
_exptl_absorpt_process_details    'Otwinowski & Minor, 1997' 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       110(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   KappaCCD 
_diffrn_measurement_method        '1o phi & omega frames 60 s deg-1' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         0 
_diffrn_reflns_number             30512 
_diffrn_reflns_av_R_equivalents   0.0858 
_diffrn_reflns_av_sigmaI/netI     0.0999 
_diffrn_reflns_limit_h_min        -15 
_diffrn_reflns_limit_h_max        15 
_diffrn_reflns_limit_k_min        -28 
_diffrn_reflns_limit_k_max        28 
_diffrn_reflns_limit_l_min        -20 
_diffrn_reflns_limit_l_max        23 
_diffrn_reflns_theta_min          2.05 
_diffrn_reflns_theta_max          25.00 
_reflns_number_total              11027 
_reflns_number_gt                 7687 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'Nonius Collect' 
_computing_cell_refinement        DENZO-SMN 
_computing_data_reduction         DENZO-SMN 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'XSeed (Barbour, 1999)' 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[\s^2^(Fo^2^)+(0.0831P)^2^+23.2999P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          11027 
_refine_ls_number_parameters      805 
_refine_ls_number_restraints      24 
_refine_ls_R_factor_all           0.1243 
_refine_ls_R_factor_gt            0.0813 
_refine_ls_wR_factor_ref          0.2021 
_refine_ls_wR_factor_gt           0.1819 
_refine_ls_goodness_of_fit_ref    1.040 
_refine_ls_restrained_S_all       1.040 
_refine_ls_shift/su_max           0.064 
_refine_ls_shift/su_mean          0.001 
 
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 
Se1 Se 0.54699(4) 0.05035(2) 0.89169(3) 0.03053(19) Uani 1 1 d . . . 
P1 P 0.48675(10) -0.01496(5) 0.82766(6) 0.0174(3) Uani 1 1 d . A . 
P2 P 0.26432(11) -0.12202(6) 0.90908(7) 0.0244(3) Uani 1 1 d . . . 
P3 P 0.30353(10) 0.05342(6) 0.64644(7) 0.0202(3) Uani 1 1 d . . . 
P4 P 0.69561(11) -0.14050(7) 0.76770(8) 0.0286(4) Uani 1 1 d . . . 
N1 N 0.2948(3) -0.16642(17) 0.6536(2) 0.0217(10) Uani 1 1 d . . . 
N2 N 0.2276(4) -0.13478(19) 0.8334(2) 0.0313(12) Uani 1 1 d . . . 
N3 N 0.2936(4) -0.00922(18) 0.6239(2) 0.0268(11) Uani 1 1 d . A . 
N4 N 0.5937(4) -0.1594(2) 0.7264(3) 0.0395(13) Uani 1 1 d . B . 
C1 C 0.2158(4) -0.1417(2) 0.6910(3) 0.0253(12) Uani 1 1 d . . . 
H1A H 0.1615 -0.1244 0.6587 0.030 Uiso 1 1 calc R . . 
H1B H 0.2471 -0.1118 0.7212 0.030 Uiso 1 1 calc R . . 
C2 C 0.1691(4) -0.1850(2) 0.7318(3) 0.0264(13) Uani 1 1 d . . . 
C3 C 0.1188(4) -0.2304(2) 0.6999(3) 0.0315(14) Uani 1 1 d . . . 
H3 H 0.1141 -0.2330 0.6524 0.038 Uiso 1 1 calc R . . 
C4 C 0.0748(4) -0.2723(3) 0.7349(3) 0.0344(14) Uani 1 1 d . . . 
H4 H 0.0412 -0.3032 0.7118 0.041 Uiso 1 1 calc R . . 
C5 C 0.0811(4) -0.2679(2) 0.8035(3) 0.0339(15) Uani 1 1 d . . . 
H5 H 0.0502 -0.2956 0.8281 0.041 Uiso 1 1 calc R . . 
C6 C 0.1314(4) -0.2239(2) 0.8367(3) 0.0295(13) Uani 1 1 d . . . 
H6 H 0.1363 -0.2224 0.8843 0.035 Uiso 1 1 calc R . . 
C7 C 0.1758(4) -0.1811(2) 0.8026(3) 0.0253(12) Uani 1 1 d . . . 
C8 C 0.3367(4) -0.1779(2) 0.9554(3) 0.0245(12) Uani 1 1 d . . . 
C9 C 0.3830(5) -0.2163(2) 0.9171(3) 0.0360(15) Uani 1 1 d . . . 
H9 H 0.3751 -0.2124 0.8696 0.043 Uiso 1 1 calc R . . 
C10 C 0.4408(5) -0.2603(3) 0.9474(3) 0.0402(16) Uani 1 1 d . . . 
H10 H 0.4726 -0.2862 0.9209 0.048 Uiso 1 1 calc R . . 
C11 C 0.4514(5) -0.2659(3) 1.0155(4) 0.0450(17) Uani 1 1 d . . . 
H11 H 0.4912 -0.2958 1.0365 0.054 Uiso 1 1 calc R . . 
C12 C 0.4044(5) -0.2284(3) 1.0547(3) 0.0421(17) Uani 1 1 d . . . 
H12 H 0.4109 -0.2333 1.1020 0.051 Uiso 1 1 calc R . . 
C13 C 0.3479(5) -0.1838(3) 1.0249(3) 0.0365(15) Uani 1 1 d . . . 
H13 H 0.3174 -0.1576 1.0518 0.044 Uiso 1 1 calc R . . 
C14 C 0.1640(5) -0.0993(2) 0.9588(3) 0.0328(14) Uani 1 1 d . . . 
C15 C 0.0645(5) -0.1086(3) 0.9324(4) 0.0409(16) Uani 1 1 d . . . 
H15 H 0.0496 -0.1270 0.8902 0.049 Uiso 1 1 calc R . . 
C16 C -0.0142(5) -0.0916(3) 0.9662(4) 0.0452(17) Uani 1 1 d . . . 
H16 H -0.0831 -0.0979 0.9473 0.054 Uiso 1 1 calc R . . 
C17 C 0.0070(6) -0.0657(3) 1.0267(4) 0.0476(18) Uani 1 1 d . . . 
H17 H -0.0477 -0.0546 1.0502 0.057 Uiso 1 1 calc R . . 
C18 C 0.1055(6) -0.0552(3) 1.0546(4) 0.0471(18) Uani 1 1 d . . . 
H18 H 0.1190 -0.0367 1.0968 0.057 Uiso 1 1 calc R . . 
C19 C 0.1863(5) -0.0722(3) 1.0204(3) 0.0380(15) Uani 1 1 d . . . 
H19 H 0.2552 -0.0652 1.0389 0.046 Uiso 1 1 calc R . . 
C20 C 0.3498(4) -0.0621(2) 0.9091(3) 0.0267(13) Uani 1 1 d . . . 
H20A H 0.3111 -0.0294 0.8891 0.032 Uiso 1 1 calc R . . 
H20B H 0.3777 -0.0525 0.9559 0.032 Uiso 1 1 calc R . . 
C21 C 0.4376(4) -0.0751(2) 0.8690(3) 0.0261(13) Uani 1 1 d . . . 
H21A H 0.4140 -0.1035 0.8344 0.031 Uiso 1 1 calc R . . 
H21B H 0.4943 -0.0919 0.8997 0.031 Uiso 1 1 calc R . . 
C22 C 0.3340(5) -0.1237(2) 0.6092(3) 0.0282(13) Uani 1 1 d . . . 
H22A H 0.3808 -0.1421 0.5813 0.034 Uiso 1 1 calc R . . 
H22B H 0.3739 -0.0954 0.6376 0.034 Uiso 1 1 calc R . . 
C23 C 0.2508(4) -0.0948(2) 0.5640(3) 0.0266(13) Uani 1 1 d . A . 
C24 C 0.1876(5) -0.1237(2) 0.5155(3) 0.0378(16) Uani 1 1 d . . . 
H24 H 0.1966 -0.1629 0.5115 0.045 Uiso 1 1 calc R . . 
C25 C 0.1116(5) -0.0975(2) 0.4727(3) 0.0345(15) Uani 1 1 d . . . 
H25 H 0.0683 -0.1185 0.4404 0.041 Uiso 1 1 calc R . . 
C26 C 0.0996(4) -0.0407(2) 0.4773(3) 0.0286(13) Uani 1 1 d . . . 
H26 H 0.0498 -0.0222 0.4466 0.034 Uiso 1 1 calc R . . 
C27 C 0.1585(4) -0.0104(2) 0.5258(3) 0.0232(12) Uani 1 1 d . A . 
H27 H 0.1478 0.0287 0.5290 0.028 Uiso 1 1 calc R . . 
C28 C 0.2347(4) -0.0365(2) 0.5711(3) 0.0225(12) Uani 1 1 d . . . 
C29 C 0.3480(4) 0.1023(2) 0.5878(3) 0.0289(13) Uani 1 1 d U A 1 
C30 C 0.4467(6) 0.0967(4) 0.5740(4) 0.068(3) Uani 1 1 d . . . 
H30 H 0.4898 0.0691 0.5968 0.082 Uiso 1 1 calc R A 1 
C31 C 0.4843(6) 0.1312(5) 0.5270(4) 0.081(3) Uani 1 1 d . A . 
H31 H 0.5534 0.1274 0.5191 0.098 Uiso 1 1 calc R . . 
C32 C 0.4246(6) 0.1697(3) 0.4928(4) 0.057(2) Uani 1 1 d . . . 
H32 H 0.4488 0.1908 0.4580 0.069 Uiso 1 1 calc R A . 
C33 C 0.3301(6) 0.1777(3) 0.5086(3) 0.0393(16) Uani 1 1 d . A . 
H33 H 0.2893 0.2070 0.4872 0.047 Uiso 1 1 calc R . . 
C34 C 0.2905(5) 0.1444(2) 0.5553(3) 0.0353(15) Uani 1 1 d . . . 
H34 H 0.2229 0.1508 0.5649 0.042 Uiso 1 1 calc R A 1 
C35 C 0.1916(4) 0.0845(2) 0.6753(2) 0.0226(12) Uani 1 1 d . A . 
C36 C 0.1877(5) 0.1403(2) 0.6965(3) 0.0319(14) Uani 1 1 d . . . 
H36 H 0.2444 0.1644 0.6940 0.038 Uiso 1 1 calc R A . 
C37 C 0.1019(5) 0.1604(3) 0.7209(3) 0.0381(16) Uani 1 1 d . A . 
H37 H 0.0997 0.1982 0.7349 0.046 Uiso 1 1 calc R . . 
C38 C 0.0204(5) 0.1265(3) 0.7249(3) 0.0428(17) Uani 1 1 d . . . 
H38 H -0.0386 0.1407 0.7417 0.051 Uiso 1 1 calc R A . 
C39 C 0.0233(5) 0.0712(3) 0.7047(3) 0.0460(17) Uani 1 1 d . A . 
H39 H -0.0337 0.0475 0.7079 0.055 Uiso 1 1 calc R . . 
C40 C 0.1076(4) 0.0503(3) 0.6799(3) 0.0294(13) Uani 1 1 d . . . 
H40 H 0.1086 0.0124 0.6659 0.035 Uiso 1 1 calc R A . 
C41 C 0.4015(4) 0.0531(2) 0.7191(3) 0.0229(12) Uani 1 1 d . A . 
H41A H 0.4694 0.0472 0.7044 0.027 Uiso 1 1 calc R . . 
H41B H 0.4024 0.0897 0.7424 0.027 Uiso 1 1 calc R . . 
C42 C 0.3790(4) 0.0060(2) 0.7676(3) 0.0218(12) Uani 1 1 d . . . 
H42A H 0.3542 -0.0272 0.7406 0.026 Uiso 1 1 calc R A . 
H42B H 0.3232 0.0184 0.7925 0.026 Uiso 1 1 calc R . . 
C43 C 0.3810(4) -0.1850(2) 0.7025(3) 0.0280(13) Uani 1 1 d . . . 
H43A H 0.3542 -0.2081 0.7372 0.034 Uiso 1 1 calc R . . 
H43B H 0.4143 -0.1517 0.7251 0.034 Uiso 1 1 calc R . . 
C44 C 0.4608(5) -0.2187(2) 0.6718(3) 0.0264(13) Uani 1 1 d . B . 
C45 C 0.4304(5) -0.2627(2) 0.6295(3) 0.0332(14) Uani 1 1 d . . . 
H45 H 0.3595 -0.2691 0.6164 0.040 Uiso 1 1 calc R . . 
C46 C 0.5008(5) -0.2977(3) 0.6057(3) 0.0404(16) Uani 1 1 d . . . 
H46 H 0.4785 -0.3277 0.5763 0.048 Uiso 1 1 calc R . . 
C47 C 0.6035(5) -0.2888(2) 0.6248(3) 0.0393(16) Uani 1 1 d . . . 
H47 H 0.6522 -0.3132 0.6095 0.047 Uiso 1 1 calc R . . 
C48 C 0.6358(5) -0.2447(2) 0.6659(3) 0.0320(14) Uani 1 1 d . B . 
H48 H 0.7069 -0.2393 0.6789 0.038 Uiso 1 1 calc R . . 
C49 C 0.5657(4) -0.2072(2) 0.6895(3) 0.0276(13) Uani 1 1 d . . . 
C50 C 0.7995(5) -0.1187(2) 0.7212(3) 0.0318(14) Uani 1 1 d . B . 
C51 C 0.7896(5) -0.1254(3) 0.6534(4) 0.0478(18) Uani 1 1 d . . . 
H51 H 0.7288 -0.1414 0.6306 0.057 Uiso 1 1 calc R B . 
C52 C 0.8698(5) -0.1087(3) 0.6158(3) 0.0439(17) Uani 1 1 d . B . 
H52 H 0.8614 -0.1131 0.5683 0.053 Uiso 1 1 calc R . . 
C53 C 0.9557(5) -0.0871(3) 0.6472(4) 0.0461(17) Uani 1 1 d . . . 
H53 H 1.0093 -0.0773 0.6221 0.055 Uiso 1 1 calc R B . 
C54 C 0.9689(5) -0.0783(3) 0.7173(4) 0.0510(19) Uani 1 1 d . B . 
H54 H 1.0306 -0.0626 0.7391 0.061 Uiso 1 1 calc R . . 
C55 C 0.8917(5) -0.0927(3) 0.7537(3) 0.0399(16) Uani 1 1 d . . . 
H55 H 0.8990 -0.0855 0.8006 0.048 Uiso 1 1 calc R B . 
C56 C 0.746(3) -0.1967(11) 0.8235(14) 0.023(6) Uani 0.50 1 d PU B 1 
C57 C 0.8488(5) -0.2005(3) 0.8506(4) 0.053(2) Uani 1 1 d . . . 
H57 H 0.8967 -0.1819 0.8286 0.064 Uiso 1 1 d R B . 
C58 C 0.8818(6) -0.2370(4) 0.9019(4) 0.064(2) Uani 1 1 d . B . 
H58 H 0.9485 -0.2365 0.9237 0.076 Uiso 1 1 d R C 1 
C59 C 0.8037(19) -0.2776(8) 0.9162(12) 0.066(7) Uani 0.50 1 d P B 1 
H59 H 0.8238 -0.3074 0.9465 0.079 Uiso 0.50 1 calc PR B 1 
C60 C 0.7088(15) -0.2748(7) 0.8895(8) 0.052(4) Uani 0.50 1 d P B 1 
H60 H 0.6597 -0.2996 0.9039 0.063 Uiso 0.50 1 calc PR B 1 
C61 C 0.6810(13) -0.2381(7) 0.8429(7) 0.050(4) Uani 0.50 1 d P B 1 
H61 H 0.6128 -0.2395 0.8208 0.061 Uiso 0.50 1 calc PR B 1 
C62 C 0.6620(5) -0.0796(3) 0.8154(3) 0.0343(15) Uani 1 1 d . A . 
H62A H 0.6397 -0.0924 0.8581 0.041 Uiso 1 1 calc R . . 
H62B H 0.7233 -0.0558 0.8266 0.041 Uiso 1 1 calc R . . 
C63 C 0.5770(4) -0.0448(2) 0.7766(3) 0.0262(12) Uani 1 1 d . . . 
H63A H 0.5390 -0.0687 0.7416 0.031 Uiso 1 1 calc R A . 
H63B H 0.6085 -0.0140 0.7536 0.031 Uiso 1 1 calc R . . 
C59A C 0.8247(15) -0.2508(8) 0.9440(9) 0.047(5) Uani 0.50 1 d P B 2 
H59A H 0.8507 -0.2721 0.9825 0.056 Uiso 0.50 1 calc PR B 2 
C60A C 0.7231(14) -0.2348(9) 0.9339(11) 0.084(7) Uani 0.50 1 d P B 2 
H60A H 0.6782 -0.2455 0.9649 0.101 Uiso 0.50 1 calc PR B 2 
C61A C 0.6876(13) -0.2028(9) 0.8778(12) 0.083(7) Uani 0.50 1 d P B 2 
H61A H 0.6170 -0.1941 0.8677 0.099 Uiso 0.50 1 calc PR B 2 
Cl1S Cl 0.2860(2) 0.06670(10) 1.00060(10) 0.0764(7) Uani 1 1 d . . . 
Cl2S Cl 0.2372(4) 0.11335(17) 0.87104(18) 0.0761(13) Uani 0.70 1 d P D 1 
Cl3S Cl 0.3239(4) 0.17745(19) 0.9873(2) 0.1220(16) Uani 0.70 1 d P D 1 
C1S C 0.3231(12) 0.1116(7) 0.9458(7) 0.065(4) Uani 0.70 1 d P D 1 
H1S H 0.3934 0.1020 0.9359 0.078 Uiso 0.70 1 calc PR D 1 
C2S C 0.6157(10) -0.0270(5) 0.5884(5) 0.107(4) Uani 1 1 d . . . 
H2S1 H 0.5819 -0.0449 0.6235 0.160 Uiso 1 1 calc R . . 
H2S2 H 0.6510 -0.0554 0.5648 0.160 Uiso 1 1 calc R . . 
H2S3 H 0.5645 -0.0081 0.5564 0.160 Uiso 1 1 calc R . . 
C3S C 0.6957(8) 0.0173(4) 0.6216(5) 0.084(3) Uani 1 1 d . . . 
H3S1 H 0.7560 -0.0028 0.6446 0.101 Uiso 1 1 calc R E 1 
H3S2 H 0.7190 0.0405 0.5856 0.101 Uiso 1 1 calc R E 1 
O1S O 0.6580(5) 0.0516(3) 0.6667(3) 0.0694(16) Uani 1 1 d . F . 
C5S C 0.6674(8) 0.1354(5) 0.7381(5) 0.061(3) Uani 0.70 1 d P F 1 
H5S1 H 0.6124 0.1538 0.7085 0.091 Uiso 0.70 1 calc PR F 1 
H5S2 H 0.7179 0.1634 0.7564 0.091 Uiso 0.70 1 calc PR F 1 
H5S3 H 0.6390 0.1170 0.7752 0.091 Uiso 0.70 1 calc PR F 1 
Cl5S Cl 0.1946(6) 0.0784(5) 0.8634(4) 0.070(3) Uani 0.30 1 d P D 2 
Cl6S Cl 0.3429(10) 0.1644(3) 0.9198(7) 0.154(6) Uani 0.30 1 d P D 2 
C4S C 0.7227(7) 0.0888(5) 0.6954(9) 0.146(7) Uani 1 1 d . . . 
H4S1 H 0.7560 0.1080 0.6604 0.175 Uiso 1 1 calc R F 1 
H4S2 H 0.7765 0.0694 0.7259 0.175 Uiso 1 1 calc R F 1 
C1SA C 0.297(2) 0.0965(12) 0.9211(14) 0.038(7) Uani 0.30 1 d PU D 2 
H1SA H 0.3543 0.0742 0.9059 0.046 Uiso 0.30 1 calc PR D 2 
C56A C 0.756(2) -0.1839(9) 0.8374(13) 0.019(5) Uani 0.50 1 d P B 2 
C5SA C 0.7804(16) 0.0664(9) 0.7763(11) 0.042(5) Uani 0.30 1 d PU F 2 
H5S4 H 0.7275 0.0615 0.8058 0.063 Uiso 0.30 1 calc PR F 2 
H5S5 H 0.8296 0.0947 0.7955 0.063 Uiso 0.30 1 calc PR F 2 
H5S6 H 0.8158 0.0308 0.7721 0.063 Uiso 0.30 1 calc PR F 2 
 
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 
Se1 0.0273(3) 0.0332(3) 0.0294(3) -0.0048(3) -0.0023(2) -0.0041(3) 
P1 0.0174(7) 0.0180(7) 0.0159(7) 0.0018(5) -0.0005(5) 0.0001(6) 
P2 0.0261(8) 0.0248(8) 0.0226(7) 0.0056(6) 0.0041(6) -0.0033(6) 
P3 0.0214(7) 0.0177(7) 0.0198(7) 0.0042(6) -0.0031(6) 0.0021(6) 
P4 0.0209(8) 0.0332(8) 0.0314(8) 0.0017(7) 0.0027(6) 0.0092(6) 
N1 0.026(3) 0.020(2) 0.019(2) 0.0030(19) 0.0021(19) 0.0048(19) 
N2 0.038(3) 0.028(3) 0.026(3) 0.005(2) 0.000(2) -0.008(2) 
N3 0.030(3) 0.024(2) 0.024(2) 0.000(2) -0.006(2) 0.008(2) 
N4 0.022(3) 0.035(3) 0.058(4) -0.012(3) -0.003(2) 0.011(2) 
C1 0.024(3) 0.019(3) 0.031(3) -0.002(2) 0.000(2) 0.007(2) 
C2 0.018(3) 0.024(3) 0.036(3) 0.005(3) 0.002(2) 0.003(2) 
C3 0.028(3) 0.031(3) 0.033(3) 0.000(3) -0.001(3) 0.002(3) 
C4 0.021(3) 0.034(3) 0.047(4) 0.006(3) -0.002(3) -0.004(3) 
C5 0.023(3) 0.031(3) 0.048(4) 0.015(3) 0.006(3) -0.005(3) 
C6 0.023(3) 0.034(3) 0.030(3) 0.013(3) -0.001(2) -0.002(3) 
C7 0.017(3) 0.026(3) 0.031(3) 0.005(3) 0.000(2) 0.000(2) 
C8 0.026(3) 0.023(3) 0.022(3) 0.001(2) -0.006(2) -0.005(2) 
C9 0.038(4) 0.035(3) 0.033(3) -0.003(3) -0.002(3) 0.001(3) 
C10 0.040(4) 0.031(3) 0.047(4) -0.002(3) -0.003(3) 0.008(3) 
C11 0.045(4) 0.033(4) 0.054(4) 0.010(3) -0.007(3) -0.002(3) 
C12 0.041(4) 0.055(4) 0.027(3) 0.015(3) -0.008(3) -0.004(3) 
C13 0.030(4) 0.045(4) 0.034(4) 0.005(3) 0.001(3) -0.010(3) 
C14 0.040(4) 0.023(3) 0.036(3) 0.005(3) 0.008(3) -0.001(3) 
C15 0.034(4) 0.038(4) 0.051(4) 0.008(3) 0.008(3) 0.004(3) 
C16 0.036(4) 0.046(4) 0.053(5) 0.009(4) 0.003(3) 0.006(3) 
C17 0.038(4) 0.035(4) 0.073(5) 0.011(4) 0.019(4) 0.000(3) 
C18 0.058(5) 0.031(4) 0.056(4) 0.001(3) 0.021(4) 0.004(3) 
C19 0.040(4) 0.032(3) 0.043(4) 0.005(3) 0.009(3) -0.007(3) 
C20 0.032(3) 0.027(3) 0.022(3) 0.004(2) 0.007(2) -0.009(2) 
C21 0.029(3) 0.023(3) 0.026(3) 0.005(2) 0.005(2) 0.002(2) 
C22 0.037(4) 0.021(3) 0.027(3) 0.006(2) 0.006(3) 0.006(3) 
C23 0.036(3) 0.024(3) 0.020(3) 0.002(2) 0.003(3) 0.002(3) 
C24 0.061(5) 0.018(3) 0.033(3) 0.002(3) 0.001(3) 0.003(3) 
C25 0.049(4) 0.026(3) 0.025(3) -0.001(3) -0.008(3) -0.008(3) 
C26 0.032(3) 0.027(3) 0.025(3) 0.005(2) -0.004(2) -0.002(3) 
C27 0.030(3) 0.019(3) 0.020(3) 0.000(2) 0.001(2) 0.003(2) 
C28 0.026(3) 0.025(3) 0.016(3) 0.001(2) 0.003(2) -0.001(2) 
C29 0.025(3) 0.036(3) 0.025(3) 0.010(3) 0.001(2) -0.001(2) 
C30 0.041(5) 0.095(6) 0.071(6) 0.055(5) 0.015(4) 0.026(4) 
C31 0.036(5) 0.145(9) 0.066(6) 0.055(6) 0.017(4) 0.000(5) 
C32 0.047(5) 0.081(6) 0.040(4) 0.034(4) -0.007(4) -0.024(4) 
C33 0.065(5) 0.031(3) 0.020(3) 0.008(3) -0.001(3) -0.006(3) 
C34 0.047(4) 0.030(3) 0.029(3) 0.004(3) 0.005(3) 0.005(3) 
C35 0.023(3) 0.030(3) 0.013(3) 0.002(2) -0.004(2) 0.001(2) 
C36 0.044(4) 0.024(3) 0.028(3) -0.003(3) 0.005(3) -0.006(3) 
C37 0.057(5) 0.026(3) 0.031(3) -0.003(3) 0.007(3) 0.008(3) 
C38 0.040(4) 0.053(4) 0.037(4) -0.006(3) 0.011(3) 0.012(3) 
C39 0.036(4) 0.056(4) 0.047(4) -0.014(4) 0.009(3) -0.012(3) 
C40 0.027(3) 0.033(3) 0.028(3) -0.009(3) 0.005(3) -0.006(3) 
C41 0.020(3) 0.024(3) 0.023(3) 0.007(2) -0.005(2) 0.000(2) 
C42 0.021(3) 0.021(3) 0.022(3) 0.003(2) -0.004(2) -0.004(2) 
C43 0.030(3) 0.027(3) 0.026(3) 0.002(2) 0.000(3) 0.008(3) 
C44 0.041(4) 0.018(3) 0.023(3) 0.008(2) 0.013(3) 0.009(3) 
C45 0.036(4) 0.025(3) 0.040(4) 0.000(3) 0.008(3) -0.003(3) 
C46 0.050(4) 0.023(3) 0.052(4) -0.006(3) 0.023(3) 0.001(3) 
C47 0.044(4) 0.023(3) 0.058(4) 0.006(3) 0.030(3) 0.009(3) 
C48 0.031(3) 0.019(3) 0.049(4) 0.009(3) 0.014(3) 0.007(2) 
C49 0.025(3) 0.023(3) 0.035(3) 0.006(3) 0.003(3) 0.009(2) 
C50 0.037(4) 0.031(3) 0.028(3) 0.007(3) 0.009(3) 0.011(3) 
C51 0.043(4) 0.047(4) 0.053(5) 0.002(3) 0.001(3) -0.010(3) 
C52 0.052(5) 0.047(4) 0.034(4) 0.003(3) 0.011(3) 0.011(3) 
C53 0.038(4) 0.044(4) 0.058(5) 0.004(4) 0.014(4) 0.004(3) 
C54 0.039(4) 0.047(4) 0.066(5) 0.011(4) 0.000(4) -0.007(3) 
C55 0.033(4) 0.044(4) 0.041(4) 0.004(3) -0.002(3) -0.006(3) 
C56 0.020(8) 0.028(11) 0.023(9) -0.010(7) 0.007(6) -0.006(7) 
C57 0.027(4) 0.061(5) 0.071(5) 0.030(4) 0.004(3) -0.002(3) 
C58 0.027(4) 0.096(6) 0.067(5) 0.043(5) 0.003(4) 0.008(4) 
C59 0.091(19) 0.044(12) 0.073(16) 0.023(10) 0.051(15) 0.030(12) 
C60 0.066(12) 0.043(9) 0.047(9) 0.011(8) 0.007(8) -0.013(8) 
C61 0.063(11) 0.058(10) 0.028(8) -0.004(8) -0.005(7) -0.027(9) 
C62 0.026(3) 0.048(4) 0.028(3) -0.007(3) 0.001(3) 0.012(3) 
C63 0.023(3) 0.032(3) 0.024(3) 0.001(2) 0.002(2) 0.007(2) 
C59A 0.056(11) 0.053(12) 0.034(9) 0.026(8) 0.016(8) 0.020(10) 
C60A 0.063(12) 0.089(14) 0.115(17) 0.063(14) 0.061(12) 0.026(11) 
C61A 0.038(10) 0.092(15) 0.124(18) 0.082(14) 0.032(11) 0.029(10) 
Cl1S 0.1101(19) 0.0792(15) 0.0401(11) 0.0100(10) 0.0111(11) -0.0016(13) 
Cl2S 0.109(4) 0.080(3) 0.0347(17) 0.0012(18) -0.005(2) 0.052(2) 
Cl3S 0.163(5) 0.091(3) 0.111(3) -0.019(3) 0.012(3) -0.047(3) 
C1S 0.053(9) 0.098(12) 0.044(8) -0.005(8) 0.007(7) -0.004(8) 
C2S 0.147(11) 0.090(8) 0.077(7) -0.012(6) -0.011(7) 0.043(8) 
C3S 0.094(7) 0.054(5) 0.122(8) 0.032(6) 0.077(7) 0.026(5) 
O1S 0.074(4) 0.082(4) 0.054(3) 0.000(3) 0.012(3) 0.014(3) 
C5S 0.040(6) 0.093(9) 0.051(7) -0.009(6) 0.009(5) -0.030(6) 
Cl5S 0.050(5) 0.130(8) 0.032(4) 0.021(5) 0.015(3) 0.053(5) 
Cl6S 0.210(12) 0.027(4) 0.271(15) 0.033(6) 0.208(12) 0.003(5) 
C4S 0.030(5) 0.109(9) 0.29(2) 0.072(12) -0.007(8) -0.022(6) 
C1SA 0.043(11) 0.034(10) 0.041(11) 0.014(8) 0.013(8) -0.005(8) 
C56A 0.023(11) 0.009(9) 0.028(13) 0.001(8) 0.010(9) 0.001(8) 
C5SA 0.032(8) 0.039(8) 0.062(9) 0.033(7) 0.028(7) -0.003(7) 
 
_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 
Se1 P1 2.1096(14) . ? 
P1 C42 1.809(5) . ? 
P1 C63 1.816(5) . ? 
P1 C21 1.822(5) . ? 
P2 N2 1.563(5) . ? 
P2 C20 1.823(5) . ? 
P2 C8 1.824(5) . ? 
P2 C14 1.841(6) . ? 
P3 N3 1.564(5) . ? 
P3 C29 1.810(6) . ? 
P3 C35 1.815(6) . ? 
P3 C41 1.817(5) . ? 
P4 N4 1.551(5) . ? 
P4 C56 1.82(3) . ? 
P4 C62 1.829(6) . ? 
P4 C50 1.833(6) . ? 
P4 C56A 1.84(3) . ? 
N1 C43 1.469(7) . ? 
N1 C1 1.486(7) . ? 
N1 C22 1.492(7) . ? 
N2 C7 1.402(7) . ? 
N3 C28 1.392(7) . ? 
N4 C49 1.386(7) . ? 
C1 C2 1.501(8) . ? 
C2 C3 1.384(8) . ? 
C2 C7 1.414(8) . ? 
C3 C4 1.394(8) . ? 
C4 C5 1.372(9) . ? 
C5 C6 1.368(8) . ? 
C6 C7 1.401(8) . ? 
C8 C9 1.388(8) . ? 
C8 C13 1.391(8) . ? 
C9 C10 1.393(8) . ? 
C10 C11 1.362(9) . ? 
C11 C12 1.391(10) . ? 
C12 C13 1.390(9) . ? 
C14 C15 1.368(9) . ? 
C14 C19 1.394(9) . ? 
C15 C16 1.376(9) . ? 
C16 C17 1.359(10) . ? 
C17 C18 1.370(10) . ? 
C18 C19 1.402(9) . ? 
C20 C21 1.528(8) . ? 
C22 C23 1.499(8) . ? 
C23 C24 1.380(8) . ? 
C23 C28 1.419(7) . ? 
C24 C25 1.382(8) . ? 
C25 C26 1.370(8) . ? 
C26 C27 1.370(8) . ? 
C27 C28 1.408(7) . ? 
C29 C34 1.373(8) . ? 
C29 C30 1.373(9) . ? 
C30 C31 1.393(10) . ? 
C31 C32 1.340(11) . ? 
C32 C33 1.342(10) . ? 
C33 C34 1.383(8) . ? 
C35 C40 1.390(8) . ? 
C35 C36 1.403(8) . ? 
C36 C37 1.378(9) . ? 
C37 C38 1.358(9) . ? 
C38 C39 1.384(9) . ? 
C39 C40 1.371(9) . ? 
C41 C42 1.544(7) . ? 
C43 C44 1.519(8) . ? 
C44 C45 1.379(8) . ? 
C44 C49 1.409(8) . ? 
C45 C46 1.382(8) . ? 
C46 C47 1.376(9) . ? 
C47 C48 1.369(9) . ? 
C48 C49 1.413(8) . ? 
C50 C51 1.359(9) . ? 
C50 C55 1.443(9) . ? 
C51 C52 1.436(9) . ? 
C52 C53 1.328(10) . ? 
C53 C54 1.409(10) . ? 
C54 C55 1.374(9) . ? 
C56 C61 1.39(3) . ? 
C56 C57 1.40(3) . ? 
C57 C56A 1.28(3) . ? 
C57 C58 1.375(10) . ? 
C58 C59A 1.249(18) . ? 
C58 C59 1.47(2) . ? 
C59 C60 1.30(3) . ? 
C60 C61 1.30(2) . ? 
C62 C63 1.524(8) . ? 
C59A C60A 1.38(2) . ? 
C60A C61A 1.39(2) . ? 
C61A C56A 1.37(4) . ? 
Cl1S C1S 1.656(15) . ? 
Cl1S C1SA 1.77(3) . ? 
Cl2S C1S 1.758(14) . ? 
Cl3S C1S 1.781(16) . ? 
C2S C3S 1.579(15) . ? 
C3S O1S 1.364(10) . ? 
O1S C4S 1.312(13) . ? 
C5S C4S 1.635(18) . ? 
Cl5S C1SA 1.72(3) . ? 
Cl6S C1SA 1.73(3) . ? 
C4S C5SA 1.78(2) . ? 
 
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 
C42 P1 C63 104.4(3) . . ? 
C42 P1 C21 103.1(3) . . ? 
C63 P1 C21 104.2(3) . . ? 
C42 P1 Se1 113.69(18) . . ? 
C63 P1 Se1 114.3(2) . . ? 
C21 P1 Se1 115.76(19) . . ? 
N2 P2 C20 105.4(3) . . ? 
N2 P2 C8 115.3(3) . . ? 
C20 P2 C8 107.0(3) . . ? 
N2 P2 C14 115.5(3) . . ? 
C20 P2 C14 105.0(3) . . ? 
C8 P2 C14 107.8(3) . . ? 
N3 P3 C29 116.8(3) . . ? 
N3 P3 C35 116.3(3) . . ? 
C29 P3 C35 106.9(3) . . ? 
N3 P3 C41 104.6(2) . . ? 
C29 P3 C41 105.5(3) . . ? 
C35 P3 C41 105.6(2) . . ? 
N4 P4 C56 109.4(9) . . ? 
N4 P4 C62 105.0(3) . . ? 
C56 P4 C62 111.0(8) . . ? 
N4 P4 C50 117.7(3) . . ? 
C56 P4 C50 106.8(11) . . ? 
C62 P4 C50 106.8(3) . . ? 
N4 P4 C56A 120.1(9) . . ? 
C56 P4 C56A 13.4(12) . . ? 
C62 P4 C56A 99.3(8) . . ? 
C50 P4 C56A 105.6(10) . . ? 
C43 N1 C1 108.5(4) . . ? 
C43 N1 C22 107.8(4) . . ? 
C1 N1 C22 110.6(4) . . ? 
C7 N2 P2 130.8(4) . . ? 
C28 N3 P3 133.3(4) . . ? 
C49 N4 P4 132.7(4) . . ? 
N1 C1 C2 111.5(4) . . ? 
C3 C2 C7 118.6(5) . . ? 
C3 C2 C1 119.6(5) . . ? 
C7 C2 C1 121.8(5) . . ? 
C2 C3 C4 122.5(6) . . ? 
C5 C4 C3 118.4(6) . . ? 
C6 C5 C4 120.7(5) . . ? 
C5 C6 C7 121.9(6) . . ? 
C6 C7 N2 124.9(5) . . ? 
C6 C7 C2 118.0(5) . . ? 
N2 C7 C2 117.1(5) . . ? 
C9 C8 C13 119.5(5) . . ? 
C9 C8 P2 116.1(4) . . ? 
C13 C8 P2 124.4(5) . . ? 
C8 C9 C10 120.9(6) . . ? 
C11 C10 C9 119.4(6) . . ? 
C10 C11 C12 120.6(6) . . ? 
C13 C12 C11 120.4(6) . . ? 
C12 C13 C8 119.2(6) . . ? 
C15 C14 C19 120.0(6) . . ? 
C15 C14 P2 117.7(5) . . ? 
C19 C14 P2 122.3(5) . . ? 
C14 C15 C16 120.7(7) . . ? 
C17 C16 C15 119.7(7) . . ? 
C16 C17 C18 121.5(7) . . ? 
C17 C18 C19 119.3(7) . . ? 
C14 C19 C18 118.9(6) . . ? 
C21 C20 P2 110.6(4) . . ? 
C20 C21 P1 114.8(4) . . ? 
N1 C22 C23 113.1(5) . . ? 
C24 C23 C28 118.5(5) . . ? 
C24 C23 C22 121.5(5) . . ? 
C28 C23 C22 120.0(5) . . ? 
C23 C24 C25 122.2(5) . . ? 
C26 C25 C24 119.2(5) . . ? 
C27 C26 C25 120.7(5) . . ? 
C26 C27 C28 121.0(5) . . ? 
N3 C28 C27 124.3(5) . . ? 
N3 C28 C23 117.4(5) . . ? 
C27 C28 C23 118.3(5) . . ? 
C34 C29 C30 117.1(6) . . ? 
C34 C29 P3 125.1(5) . . ? 
C30 C29 P3 117.8(5) . . ? 
C29 C30 C31 120.7(7) . . ? 
C32 C31 C30 121.0(7) . . ? 
C31 C32 C33 118.6(7) . . ? 
C32 C33 C34 121.6(6) . . ? 
C29 C34 C33 120.6(6) . . ? 
C40 C35 C36 118.5(5) . . ? 
C40 C35 P3 118.1(4) . . ? 
C36 C35 P3 123.3(4) . . ? 
C37 C36 C35 120.2(6) . . ? 
C38 C37 C36 120.6(6) . . ? 
C37 C38 C39 119.9(6) . . ? 
C40 C39 C38 120.6(6) . . ? 
C39 C40 C35 120.2(6) . . ? 
C42 C41 P3 109.5(4) . . ? 
C41 C42 P1 115.0(4) . . ? 
N1 C43 C44 114.0(4) . . ? 
C45 C44 C49 120.0(5) . . ? 
C45 C44 C43 119.5(5) . . ? 
C49 C44 C43 120.4(5) . . ? 
C44 C45 C46 121.4(6) . . ? 
C47 C46 C45 119.5(6) . . ? 
C48 C47 C46 120.3(6) . . ? 
C47 C48 C49 121.5(6) . . ? 
N4 C49 C44 118.6(5) . . ? 
N4 C49 C48 124.1(5) . . ? 
C44 C49 C48 117.2(5) . . ? 
C51 C50 C55 117.9(6) . . ? 
C51 C50 P4 119.8(5) . . ? 
C55 C50 P4 122.4(5) . . ? 
C50 C51 C52 120.9(6) . . ? 
C53 C52 C51 120.0(7) . . ? 
C52 C53 C54 121.2(7) . . ? 
C55 C54 C53 119.4(7) . . ? 
C54 C55 C50 120.5(6) . . ? 
C61 C56 C57 116(2) . . ? 
C61 C56 P4 121(2) . . ? 
C57 C56 P4 123(2) . . ? 
C56A C57 C58 123.4(14) . . ? 
C56A C57 C56 17.5(17) . . ? 
C58 C57 C56 121.8(14) . . ? 
C59A C58 C57 121.0(10) . . ? 
C59A C58 C59 36.2(9) . . ? 
C57 C58 C59 113.8(11) . . ? 
C60 C59 C58 123.2(16) . . ? 
C59 C60 C61 119.8(16) . . ? 
C60 C61 C56 124(2) . . ? 
C63 C62 P4 112.3(4) . . ? 
C62 C63 P1 114.8(4) . . ? 
C58 C59A C60A 119.1(14) . . ? 
C59A C60A C61A 119.3(14) . . ? 
C56A C61A C60A 118.8(18) . . ? 
C1S Cl1S C1SA 22.1(8) . . ? 
Cl1S C1S Cl2S 111.6(9) . . ? 
Cl1S C1S Cl3S 104.2(7) . . ? 
Cl2S C1S Cl3S 109.9(9) . . ? 
O1S C3S C2S 113.6(8) . . ? 
C4S O1S C3S 115.1(9) . . ? 
O1S C4S C5S 112.5(8) . . ? 
O1S C4S C5SA 111.9(11) . . ? 
C5S C4S C5SA 83.8(12) . . ? 
Cl5S C1SA Cl6S 118.0(18) . . ? 
Cl5S C1SA Cl1S 110.6(15) . . ? 
Cl6S C1SA Cl1S 117.5(17) . . ? 
C57 C56A C61A 118(2) . . ? 
C57 C56A P4 130(2) . . ? 
C61A C56A P4 112(2) . . ? 
 
_diffrn_measured_fraction_theta_max    0.996 
_diffrn_reflns_theta_full              25.00 
_diffrn_measured_fraction_theta_full   0.996 
_refine_diff_density_max    0.919 
_refine_diff_density_min   -0.596 
_refine_diff_density_rms    0.107