data_3 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety         'C33 H25  P,0.25(C H2 Cl2)'  
_chemical_formula_sum 
 'C33.25 H25.50 Cl0.50 P' 
_chemical_formula_weight          473.73 
  
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'P'  'P'   0.1023   0.0942 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Cl'  'Cl'   0.1484   0.1585 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_symmetry_cell_setting            Orthorhombic 
_symmetry_space_group_name_H-M    P2(1)2(1)2 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, z' 
 '-x+1/2, y+1/2, -z' 
 'x+1/2, -y+1/2, -z' 
  
_cell_length_a                    18.848(4) 
_cell_length_b                    25.980(5) 
_cell_length_c                    10.209(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      4999.1(18) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     93(2) 
_cell_measurement_reflns_used     10982 
_cell_measurement_theta_min       2.1 
_cell_measurement_theta_max       27.8 
  
_exptl_crystal_description        Prism 
_exptl_crystal_colour             Yellow 
_exptl_crystal_size_max           0.05 
_exptl_crystal_size_mid           0.05 
_exptl_crystal_size_min           0.05 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.259 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1988 
_exptl_absorpt_coefficient_mu     0.184 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.558 
_exptl_absorpt_correction_T_max   1.000 
_exptl_absorpt_process_details    'Jacobson, R. (1998) Private communication' 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       93(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'rotating anode' 
_diffrn_radiation_monochromator   confocal 
_diffrn_measurement_device_type   CCD 
_diffrn_measurement_method        'ω scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             50745 
_diffrn_reflns_av_R_equivalents   0.1646 
_diffrn_reflns_av_sigmaI/netI     0.1070 
_diffrn_reflns_limit_h_min        -20 
_diffrn_reflns_limit_h_max        22 
_diffrn_reflns_limit_k_min        -31 
_diffrn_reflns_limit_k_max        31 
_diffrn_reflns_limit_l_min        -12 
_diffrn_reflns_limit_l_max        12 
_diffrn_reflns_theta_min          2.14 
_diffrn_reflns_theta_max          25.38 
_reflns_number_total              9203 
_reflns_number_gt                 7112 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'CrystalClear (Rigaku Corp., 2004)' 
_computing_cell_refinement        'CrystalClear (Rigaku Corp., 2004)' 
_computing_data_reduction         'CrystalClear (Rigaku Corp., 2004)' 
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.1297P)²+2.5667P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.06(13) 
_refine_ls_number_reflns          9203 
_refine_ls_number_parameters      630 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1053 
_refine_ls_R_factor_gt            0.0796 
_refine_ls_wR_factor_ref          0.2199 
_refine_ls_wR_factor_gt           0.2041 
_refine_ls_goodness_of_fit_ref    0.944 
_refine_ls_restrained_S_all       0.944 
_refine_ls_shift/su_max           0.022 
_refine_ls_shift/su_mean          0.005 
  
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 
P1 P 1.04897(7) 0.64173(5) 0.29771(14) 0.0331(3) Uani 1 1 d . . . 
C1 C 0.9842(3) 0.63451(17) 0.1814(5) 0.0325(11) Uani 1 1 d . . . 
C2 C 0.9111(2) 0.64207(17) 0.2096(6) 0.0326(11) Uani 1 1 d . . . 
H2A H 0.8934 0.6562 0.2889 0.039 Uiso 1 1 calc R . . 
C3 C 0.8692(3) 0.62611(18) 0.1061(5) 0.0326(12) Uani 1 1 d . . . 
C4 C 0.9170(3) 0.60822(17) 0.0050(5) 0.0312(11) Uani 1 1 d . . . 
C5 C 0.9048(3) 0.58537(18) -0.1180(6) 0.0399(13) Uani 1 1 d . . . 
H5A H 0.8578 0.5815 -0.1499 0.048 Uiso 1 1 calc R . . 
C6 C 0.9614(3) 0.56861(19) -0.1920(6) 0.0419(13) Uani 1 1 d . . . 
H6A H 0.9530 0.5526 -0.2742 0.050 Uiso 1 1 calc R . . 
C7 C 1.0314(3) 0.5750(2) -0.1470(6) 0.0448(14) Uani 1 1 d . . . 
H7A H 1.0699 0.5638 -0.2000 0.054 Uiso 1 1 calc R . . 
C8 C 1.0448(3) 0.59712(19) -0.0276(6) 0.0393(13) Uani 1 1 d . . . 
H8A H 1.0923 0.6018 0.0013 0.047 Uiso 1 1 calc R . . 
C9 C 0.9881(3) 0.61281(18) 0.0517(5) 0.0323(11) Uani 1 1 d . . . 
C10 C 0.7911(3) 0.62868(18) 0.1065(5) 0.0350(12) Uani 1 1 d . . . 
C11 C 0.7514(3) 0.63573(19) -0.0079(6) 0.0404(13) Uani 1 1 d . . . 
H11A H 0.7748 0.6402 -0.0895 0.048 Uiso 1 1 calc R . . 
C12 C 0.6778(3) 0.6361(2) -0.0025(7) 0.0498(15) Uani 1 1 d . . . 
H12A H 0.6514 0.6410 -0.0808 0.060 Uiso 1 1 calc R . . 
C13 C 0.6424(3) 0.6296(2) 0.1140(7) 0.0558(17) Uani 1 1 d . . . 
H13A H 0.5920 0.6301 0.1164 0.067 Uiso 1 1 calc R . . 
C14 C 0.6807(3) 0.6223(3) 0.2273(8) 0.0614(19) Uani 1 1 d . . . 
H14A H 0.6569 0.6176 0.3084 0.074 Uiso 1 1 calc R . . 
C15 C 0.7542(3) 0.6218(2) 0.2223(6) 0.0450(14) Uani 1 1 d . . . 
H15A H 0.7800 0.6165 0.3011 0.054 Uiso 1 1 calc R . . 
C16 C 1.0805(3) 0.58118(19) 0.3636(5) 0.0343(12) Uani 1 1 d . . . 
C17 C 1.1104(3) 0.5770(2) 0.4874(6) 0.0408(13) Uani 1 1 d . . . 
H17A H 1.1147 0.6066 0.5415 0.049 Uiso 1 1 calc R . . 
C18 C 1.1342(3) 0.5293(2) 0.5322(7) 0.0559(17) Uani 1 1 d . . . 
H18A H 1.1540 0.5261 0.6173 0.067 Uiso 1 1 calc R . . 
C19 C 1.1286(3) 0.4867(2) 0.4513(7) 0.0480(15) Uani 1 1 d . . . 
H19A H 1.1450 0.4543 0.4815 0.058 Uiso 1 1 calc R . . 
C20 C 1.1000(3) 0.4906(2) 0.3296(7) 0.0464(15) Uani 1 1 d . . . 
H20A H 1.0970 0.4611 0.2749 0.056 Uiso 1 1 calc R . . 
C21 C 1.0750(3) 0.53807(18) 0.2850(6) 0.0406(13) Uani 1 1 d . . . 
H21A H 1.0543 0.5407 0.2004 0.049 Uiso 1 1 calc R . . 
C22 C 1.1266(3) 0.67479(18) 0.2373(6) 0.0370(12) Uani 1 1 d . . . 
C23 C 1.1216(3) 0.7068(2) 0.1297(6) 0.0441(14) Uani 1 1 d . . . 
H23A H 1.0776 0.7104 0.0851 0.053 Uiso 1 1 calc R . . 
C24 C 1.1807(4) 0.7335(2) 0.0870(7) 0.0558(17) Uani 1 1 d . . . 
H24A H 1.1772 0.7560 0.0139 0.067 Uiso 1 1 calc R . . 
C25 C 1.2450(3) 0.7274(2) 0.1511(7) 0.0584(18) Uani 1 1 d . . . 
H25A H 1.2858 0.7454 0.1210 0.070 Uiso 1 1 calc R . . 
C26 C 1.2499(3) 0.6957(2) 0.2574(7) 0.0523(16) Uani 1 1 d . . . 
H26A H 1.2940 0.6920 0.3016 0.063 Uiso 1 1 calc R . . 
C27 C 1.1922(3) 0.6694(2) 0.3000(6) 0.0451(14) Uani 1 1 d . . . 
H27A H 1.1964 0.6471 0.3732 0.054 Uiso 1 1 calc R . . 
C28 C 1.0100(3) 0.67898(18) 0.4272(5) 0.0323(11) Uani 1 1 d . . . 
C29 C 0.9730(3) 0.6552(2) 0.5291(6) 0.0441(14) Uani 1 1 d . . . 
H29A H 0.9751 0.6189 0.5390 0.053 Uiso 1 1 calc R . . 
C30 C 0.9333(3) 0.6844(2) 0.6162(6) 0.0491(15) Uani 1 1 d . . . 
H30A H 0.9092 0.6684 0.6871 0.059 Uiso 1 1 calc R . . 
C31 C 0.9290(3) 0.7373(2) 0.5983(6) 0.0495(15) Uani 1 1 d . . . 
H31A H 0.9011 0.7574 0.6563 0.059 Uiso 1 1 calc R . . 
C32 C 0.9650(3) 0.7608(2) 0.4973(6) 0.0458(14) Uani 1 1 d . . . 
H32A H 0.9618 0.7970 0.4859 0.055 Uiso 1 1 calc R . . 
C33 C 1.0054(3) 0.73204(19) 0.4132(6) 0.0391(13) Uani 1 1 d . . . 
H33A H 1.0306 0.7486 0.3444 0.047 Uiso 1 1 calc R . . 
P41 P 0.83432(7) 0.86016(5) 0.20195(14) 0.0332(3) Uani 1 1 d . . . 
C41 C 0.8979(3) 0.87634(18) 0.3158(6) 0.0361(12) Uani 1 1 d . . . 
C42 C 0.9720(3) 0.87241(18) 0.2937(6) 0.0355(12) Uani 1 1 d . . . 
H42A H 0.9927 0.8576 0.2177 0.043 Uiso 1 1 calc R . . 
C43 C 1.0099(3) 0.89273(18) 0.3963(5) 0.0340(12) Uani 1 1 d . . . 
C44 C 0.9590(3) 0.91103(18) 0.4909(5) 0.0329(11) Uani 1 1 d . . . 
C45 C 0.9670(3) 0.93397(19) 0.6138(5) 0.0392(13) Uani 1 1 d . . . 
H45A H 1.0128 0.9405 0.6488 0.047 Uiso 1 1 calc R . . 
C46 C 0.9060(4) 0.9471(2) 0.6842(6) 0.0495(15) Uani 1 1 d . . . 
H46A H 0.9107 0.9634 0.7671 0.059 Uiso 1 1 calc R . . 
C47 C 0.8389(4) 0.9368(2) 0.6355(6) 0.0520(16) Uani 1 1 d . . . 
H47A H 0.7985 0.9458 0.6862 0.062 Uiso 1 1 calc R . . 
C48 C 0.8294(3) 0.9138(2) 0.5163(6) 0.0431(13) Uani 1 1 d . . . 
H48A H 0.7830 0.9071 0.4842 0.052 Uiso 1 1 calc R . . 
C49 C 0.8894(3) 0.90036(19) 0.4421(6) 0.0360(12) Uani 1 1 d . . . 
C50 C 1.0869(3) 0.89532(19) 0.4034(5) 0.0347(12) Uani 1 1 d . . . 
C51 C 1.1233(3) 0.9377(2) 0.4506(6) 0.0396(13) Uani 1 1 d . . . 
H51A H 1.0970 0.9660 0.4838 0.047 Uiso 1 1 calc R . . 
C52 C 1.1964(3) 0.9402(2) 0.4510(6) 0.0479(15) Uani 1 1 d . . . 
H52A H 1.2197 0.9702 0.4826 0.057 Uiso 1 1 calc R . . 
C53 C 1.2361(3) 0.8983(2) 0.4045(6) 0.0468(14) Uani 1 1 d . . . 
H53A H 1.2865 0.8992 0.4066 0.056 Uiso 1 1 calc R . . 
C54 C 1.2010(3) 0.8558(2) 0.3556(6) 0.0408(13) Uani 1 1 d . . . 
H54A H 1.2273 0.8277 0.3211 0.049 Uiso 1 1 calc R . . 
C55 C 1.1283(3) 0.8539(2) 0.3568(5) 0.0389(13) Uani 1 1 d . . . 
H55A H 1.1051 0.8239 0.3253 0.047 Uiso 1 1 calc R . . 
C56 C 0.7912(3) 0.91373(19) 0.1232(5) 0.0345(12) Uani 1 1 d . . . 
C57 C 0.7556(3) 0.9076(2) 0.0054(6) 0.0382(12) Uani 1 1 d . . . 
H57A H 0.7529 0.8746 -0.0339 0.046 Uiso 1 1 calc R . . 
C58 C 0.7243(3) 0.9491(2) -0.0551(6) 0.0430(13) Uani 1 1 d . . . 
H58A H 0.6992 0.9444 -0.1350 0.052 Uiso 1 1 calc R . . 
C59 C 0.7291(3) 0.9975(2) -0.0002(6) 0.0489(15) Uani 1 1 d . . . 
H59A H 0.7089 1.0264 -0.0434 0.059 Uiso 1 1 calc R . . 
C60 C 0.7636(3) 1.0037(2) 0.1179(6) 0.0513(15) Uani 1 1 d . . . 
H60A H 0.7652 1.0366 0.1581 0.062 Uiso 1 1 calc R . . 
C61 C 0.7960(3) 0.9620(2) 0.1784(6) 0.0438(14) Uani 1 1 d . . . 
H61A H 0.8215 0.9667 0.2577 0.053 Uiso 1 1 calc R . . 
C62 C 0.7645(3) 0.82093(18) 0.2707(5) 0.0358(12) Uani 1 1 d . . . 
C63 C 0.7841(3) 0.7815(2) 0.3550(6) 0.0505(15) Uani 1 1 d . . . 
H63A H 0.8325 0.7771 0.3781 0.061 Uiso 1 1 calc R . . 
C64 C 0.7330(4) 0.7481(3) 0.4058(7) 0.0622(18) Uani 1 1 d . . . 
H64A H 0.7467 0.7209 0.4626 0.075 Uiso 1 1 calc R . . 
C65 C 0.6634(4) 0.7547(3) 0.3739(7) 0.0627(19) Uani 1 1 d . . . 
H65A H 0.6287 0.7317 0.4076 0.075 Uiso 1 1 calc R . . 
C66 C 0.6428(3) 0.7950(3) 0.2918(7) 0.0568(18) Uani 1 1 d . . . 
H66A H 0.5941 0.7998 0.2711 0.068 Uiso 1 1 calc R . . 
C67 C 0.6935(3) 0.8280(2) 0.2403(6) 0.0472(15) Uani 1 1 d . . . 
H67A H 0.6796 0.8554 0.1843 0.057 Uiso 1 1 calc R . . 
C68 C 0.8793(2) 0.82568(18) 0.0740(5) 0.0325(12) Uani 1 1 d . . . 
C69 C 0.9092(3) 0.85241(19) -0.0296(5) 0.0370(12) Uani 1 1 d . . . 
H69A H 0.8997 0.8881 -0.0399 0.044 Uiso 1 1 calc R . . 
C70 C 0.9528(3) 0.8274(2) -0.1181(6) 0.0425(13) Uani 1 1 d . . . 
H70A H 0.9729 0.8457 -0.1894 0.051 Uiso 1 1 calc R . . 
C71 C 0.9669(3) 0.7755(2) -0.1024(6) 0.0436(14) Uani 1 1 d . . . 
H71A H 0.9980 0.7586 -0.1615 0.052 Uiso 1 1 calc R . . 
C72 C 0.9359(3) 0.7480(2) -0.0011(6) 0.0412(13) Uani 1 1 d . . . 
H72A H 0.9449 0.7123 0.0085 0.049 Uiso 1 1 calc R . . 
C73 C 0.8921(3) 0.77288(18) 0.0848(6) 0.0363(12) Uani 1 1 d . . . 
H73A H 0.8699 0.7539 0.1531 0.044 Uiso 1 1 calc R . . 
C81 C 0.5000 0.5000 0.8412(13) 0.078(3) Uani 1 2 d S . . 
H81A H 0.4709 0.5224 0.7841 0.094 Uiso 1 1 calc R . . 
H81B H 0.5291 0.4776 0.7841 0.094 Uiso 0.00 1 calc PR . . 
Cl81 Cl 0.55573(10) 0.53805(8) 0.9361(3) 0.0858(7) Uani 1 1 d . . . 
  
  
_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 
P1 C1 1.713(5) . ? 
P1 C28 1.795(5) . ? 
P1 C22 1.805(5) . ? 
P1 C16 1.811(5) . ? 
C1 C2 1.422(7) . ? 
C1 C9 1.441(7) . ? 
C2 C3 1.382(7) . ? 
C2 H2A 0.9500 . ? 
C3 C4 1.447(7) . ? 
C3 C10 1.475(7) . ? 
C4 C5 1.407(7) . ? 
C4 C9 1.428(7) . ? 
C5 C6 1.376(8) . ? 
C5 H5A 0.9500 . ? 
C6 C7 1.407(8) . ? 
C6 H6A 0.9500 . ? 
C7 C8 1.372(8) . ? 
C7 H7A 0.9500 . ? 
C8 C9 1.401(7) . ? 
C8 H8A 0.9500 . ? 
C10 C15 1.384(8) . ? 
C10 C11 1.399(7) . ? 
C11 C12 1.388(8) . ? 
C11 H11A 0.9500 . ? 
C12 C13 1.375(9) . ? 
C12 H12A 0.9500 . ? 
C13 C14 1.376(10) . ? 
C13 H13A 0.9500 . ? 
C14 C15 1.385(8) . ? 
C14 H14A 0.9500 . ? 
C15 H15A 0.9500 . ? 
C16 C21 1.382(7) . ? 
C16 C17 1.388(8) . ? 
C17 C18 1.393(8) . ? 
C17 H17A 0.9500 . ? 
C18 C19 1.385(9) . ? 
C18 H18A 0.9500 . ? 
C19 C20 1.359(9) . ? 
C19 H19A 0.9500 . ? 
C20 C21 1.397(7) . ? 
C20 H20A 0.9500 . ? 
C21 H21A 0.9500 . ? 
C22 C23 1.381(8) . ? 
C22 C27 1.399(8) . ? 
C23 C24 1.384(8) . ? 
C23 H23A 0.9500 . ? 
C24 C25 1.386(9) . ? 
C24 H24A 0.9500 . ? 
C25 C26 1.366(9) . ? 
C25 H25A 0.9500 . ? 
C26 C27 1.356(8) . ? 
C26 H26A 0.9500 . ? 
C27 H27A 0.9500 . ? 
C28 C33 1.389(7) . ? 
C28 C29 1.396(8) . ? 
C29 C30 1.388(8) . ? 
C29 H29A 0.9500 . ? 
C30 C31 1.387(8) . ? 
C30 H30A 0.9500 . ? 
C31 C32 1.378(9) . ? 
C31 H31A 0.9500 . ? 
C32 C33 1.369(8) . ? 
C32 H32A 0.9500 . ? 
C33 H33A 0.9500 . ? 
P41 C41 1.722(5) . ? 
P41 C56 1.801(5) . ? 
P41 C68 1.797(6) . ? 
P41 C62 1.806(5) . ? 
C41 C42 1.418(7) . ? 
C41 C49 1.441(8) . ? 
C42 C43 1.374(7) . ? 
C42 H42A 0.9500 . ? 
C43 C44 1.441(7) . ? 
C43 C50 1.455(7) . ? 
C44 C45 1.398(7) . ? 
C44 C49 1.431(7) . ? 
C45 C46 1.397(8) . ? 
C45 H45A 0.9500 . ? 
C46 C47 1.386(9) . ? 
C46 H46A 0.9500 . ? 
C47 C48 1.367(8) . ? 
C47 H47A 0.9500 . ? 
C48 C49 1.405(8) . ? 
C48 H48A 0.9500 . ? 
C50 C51 1.384(7) . ? 
C50 C55 1.411(7) . ? 
C51 C52 1.379(7) . ? 
C51 H51A 0.9500 . ? 
C52 C53 1.404(8) . ? 
C52 H52A 0.9500 . ? 
C53 C54 1.382(8) . ? 
C53 H53A 0.9500 . ? 
C54 C55 1.371(7) . ? 
C54 H54A 0.9500 . ? 
C55 H55A 0.9500 . ? 
C56 C61 1.377(7) . ? 
C56 C57 1.386(8) . ? 
C57 C58 1.376(7) . ? 
C57 H57A 0.9500 . ? 
C58 C59 1.380(8) . ? 
C58 H58A 0.9500 . ? 
C59 C60 1.379(8) . ? 
C59 H59A 0.9500 . ? 
C60 C61 1.389(8) . ? 
C60 H60A 0.9500 . ? 
C61 H61A 0.9500 . ? 
C62 C67 1.385(7) . ? 
C62 C63 1.388(8) . ? 
C63 C64 1.396(9) . ? 
C63 H63A 0.9500 . ? 
C64 C65 1.361(10) . ? 
C64 H64A 0.9500 . ? 
C65 C66 1.396(10) . ? 
C65 H65A 0.9500 . ? 
C66 C67 1.387(8) . ? 
C66 H66A 0.9500 . ? 
C67 H67A 0.9500 . ? 
C68 C69 1.385(7) . ? 
C68 C73 1.397(7) . ? 
C69 C70 1.384(7) . ? 
C69 H69A 0.9500 . ? 
C70 C71 1.383(8) . ? 
C70 H70A 0.9500 . ? 
C71 C72 1.385(8) . ? 
C71 H71A 0.9500 . ? 
C72 C73 1.367(8) . ? 
C72 H72A 0.9500 . ? 
C73 H73A 0.9500 . ? 
C81 Cl81 1.737(7) 2_665 ? 
C81 Cl81 1.737(7) . ? 
C81 H81A 0.9900 . ? 
C81 H81B 0.9900 . ? 
  
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
C1 P1 C28 106.2(2) . . ? 
C1 P1 C22 113.1(3) . . ? 
C28 P1 C22 109.0(2) . . ? 
C1 P1 C16 113.3(2) . . ? 
C28 P1 C16 109.2(2) . . ? 
C22 P1 C16 105.9(2) . . ? 
C2 C1 C9 106.8(4) . . ? 
C2 C1 P1 122.3(4) . . ? 
C9 C1 P1 130.1(4) . . ? 
C3 C2 C1 110.9(5) . . ? 
C3 C2 H2A 124.5 . . ? 
C1 C2 H2A 124.5 . . ? 
C2 C3 C4 106.6(4) . . ? 
C2 C3 C10 123.7(5) . . ? 
C4 C3 C10 129.6(5) . . ? 
C5 C4 C9 119.1(5) . . ? 
C5 C4 C3 132.1(5) . . ? 
C9 C4 C3 108.6(4) . . ? 
C6 C5 C4 119.8(5) . . ? 
C6 C5 H5A 120.1 . . ? 
C4 C5 H5A 120.1 . . ? 
C5 C6 C7 120.7(5) . . ? 
C5 C6 H6A 119.7 . . ? 
C7 C6 H6A 119.7 . . ? 
C8 C7 C6 120.8(5) . . ? 
C8 C7 H7A 119.6 . . ? 
C6 C7 H7A 119.6 . . ? 
C7 C8 C9 119.7(5) . . ? 
C7 C8 H8A 120.2 . . ? 
C9 C8 H8A 120.2 . . ? 
C8 C9 C4 119.9(5) . . ? 
C8 C9 C1 133.1(5) . . ? 
C4 C9 C1 107.0(4) . . ? 
C15 C10 C11 117.5(5) . . ? 
C15 C10 C3 119.9(5) . . ? 
C11 C10 C3 122.6(5) . . ? 
C10 C11 C12 120.2(6) . . ? 
C10 C11 H11A 119.9 . . ? 
C12 C11 H11A 119.9 . . ? 
C13 C12 C11 121.2(6) . . ? 
C13 C12 H12A 119.4 . . ? 
C11 C12 H12A 119.4 . . ? 
C12 C13 C14 119.3(6) . . ? 
C12 C13 H13A 120.3 . . ? 
C14 C13 H13A 120.3 . . ? 
C15 C14 C13 119.7(7) . . ? 
C15 C14 H14A 120.2 . . ? 
C13 C14 H14A 120.2 . . ? 
C10 C15 C14 122.2(6) . . ? 
C10 C15 H15A 118.9 . . ? 
C14 C15 H15A 118.9 . . ? 
C21 C16 C17 119.7(5) . . ? 
C21 C16 P1 117.6(4) . . ? 
C17 C16 P1 122.6(4) . . ? 
C16 C17 C18 119.9(6) . . ? 
C16 C17 H17A 120.0 . . ? 
C18 C17 H17A 120.0 . . ? 
C19 C18 C17 119.4(6) . . ? 
C19 C18 H18A 120.3 . . ? 
C17 C18 H18A 120.3 . . ? 
C18 C19 C20 121.1(5) . . ? 
C18 C19 H19A 119.5 . . ? 
C20 C19 H19A 119.5 . . ? 
C19 C20 C21 119.8(6) . . ? 
C19 C20 H20A 120.1 . . ? 
C21 C20 H20A 120.1 . . ? 
C16 C21 C20 120.1(6) . . ? 
C16 C21 H21A 120.0 . . ? 
C20 C21 H21A 120.0 . . ? 
C23 C22 C27 118.9(5) . . ? 
C23 C22 P1 120.2(4) . . ? 
C27 C22 P1 120.9(4) . . ? 
C22 C23 C24 119.9(6) . . ? 
C22 C23 H23A 120.1 . . ? 
C24 C23 H23A 120.1 . . ? 
C23 C24 C25 119.9(6) . . ? 
C23 C24 H24A 120.1 . . ? 
C25 C24 H24A 120.1 . . ? 
C26 C25 C24 120.2(6) . . ? 
C26 C25 H25A 119.9 . . ? 
C24 C25 H25A 119.9 . . ? 
C27 C26 C25 120.3(6) . . ? 
C27 C26 H26A 119.8 . . ? 
C25 C26 H26A 119.8 . . ? 
C26 C27 C22 120.8(6) . . ? 
C26 C27 H27A 119.6 . . ? 
C22 C27 H27A 119.6 . . ? 
C33 C28 C29 119.0(5) . . ? 
C33 C28 P1 119.0(4) . . ? 
C29 C28 P1 121.0(4) . . ? 
C30 C29 C28 120.4(5) . . ? 
C30 C29 H29A 119.8 . . ? 
C28 C29 H29A 119.8 . . ? 
C29 C30 C31 119.2(6) . . ? 
C29 C30 H30A 120.4 . . ? 
C31 C30 H30A 120.4 . . ? 
C32 C31 C30 120.6(6) . . ? 
C32 C31 H31A 119.7 . . ? 
C30 C31 H31A 119.7 . . ? 
C31 C32 C33 120.1(5) . . ? 
C31 C32 H32A 119.9 . . ? 
C33 C32 H32A 119.9 . . ? 
C32 C33 C28 120.8(5) . . ? 
C32 C33 H33A 119.6 . . ? 
C28 C33 H33A 119.6 . . ? 
C41 P41 C56 115.2(2) . . ? 
C41 P41 C68 106.5(2) . . ? 
C56 P41 C68 105.9(2) . . ? 
C41 P41 C62 112.5(3) . . ? 
C56 P41 C62 106.3(2) . . ? 
C68 P41 C62 110.2(2) . . ? 
C42 C41 C49 106.5(5) . . ? 
C42 C41 P41 124.1(4) . . ? 
C49 C41 P41 129.2(4) . . ? 
C43 C42 C41 111.3(5) . . ? 
C43 C42 H42A 124.4 . . ? 
C41 C42 H42A 124.3 . . ? 
C42 C43 C44 106.9(4) . . ? 
C42 C43 C50 125.1(5) . . ? 
C44 C43 C50 128.0(5) . . ? 
C45 C44 C49 119.6(5) . . ? 
C45 C44 C43 132.1(5) . . ? 
C49 C44 C43 108.3(4) . . ? 
C44 C45 C46 118.5(5) . . ? 
C44 C45 H45A 120.7 . . ? 
C46 C45 H45A 120.7 . . ? 
C47 C46 C45 121.3(5) . . ? 
C47 C46 H46A 119.4 . . ? 
C45 C46 H46A 119.4 . . ? 
C48 C47 C46 121.6(6) . . ? 
C48 C47 H47A 119.2 . . ? 
C46 C47 H47A 119.2 . . ? 
C47 C48 C49 118.9(6) . . ? 
C47 C48 H48A 120.5 . . ? 
C49 C48 H48A 120.5 . . ? 
C48 C49 C44 120.1(5) . . ? 
C48 C49 C41 132.8(5) . . ? 
C44 C49 C41 107.0(4) . . ? 
C51 C50 C55 116.7(5) . . ? 
C51 C50 C43 123.3(5) . . ? 
C55 C50 C43 120.0(5) . . ? 
C50 C51 C52 122.3(5) . . ? 
C50 C51 H51A 118.8 . . ? 
C52 C51 H51A 118.8 . . ? 
C53 C52 C51 119.6(5) . . ? 
C53 C52 H52A 120.2 . . ? 
C51 C52 H52A 120.2 . . ? 
C54 C53 C52 119.1(5) . . ? 
C54 C53 H53A 120.4 . . ? 
C52 C53 H53A 120.4 . . ? 
C55 C54 C53 120.3(5) . . ? 
C55 C54 H54A 119.9 . . ? 
C53 C54 H54A 119.9 . . ? 
C54 C55 C50 121.9(5) . . ? 
C54 C55 H55A 119.1 . . ? 
C50 C55 H55A 119.1 . . ? 
C61 C56 C57 119.4(5) . . ? 
C61 C56 P41 119.4(4) . . ? 
C57 C56 P41 121.1(4) . . ? 
C58 C57 C56 120.6(5) . . ? 
C58 C57 H57A 119.7 . . ? 
C56 C57 H57A 119.7 . . ? 
C57 C58 C59 120.2(6) . . ? 
C57 C58 H58A 119.9 . . ? 
C59 C58 H58A 119.9 . . ? 
C58 C59 C60 119.5(5) . . ? 
C58 C59 H59A 120.3 . . ? 
C60 C59 H59A 120.3 . . ? 
C59 C60 C61 120.4(5) . . ? 
C59 C60 H60A 119.8 . . ? 
C61 C60 H60A 119.8 . . ? 
C56 C61 C60 120.0(5) . . ? 
C56 C61 H61A 120.0 . . ? 
C60 C61 H61A 120.0 . . ? 
C67 C62 C63 119.5(5) . . ? 
C67 C62 P41 122.8(4) . . ? 
C63 C62 P41 117.6(4) . . ? 
C62 C63 C64 120.3(6) . . ? 
C62 C63 H63A 119.8 . . ? 
C64 C63 H63A 119.8 . . ? 
C65 C64 C63 119.9(7) . . ? 
C65 C64 H64A 120.1 . . ? 
C63 C64 H64A 120.1 . . ? 
C64 C65 C66 120.3(6) . . ? 
C64 C65 H65A 119.8 . . ? 
C66 C65 H65A 119.8 . . ? 
C67 C66 C65 119.9(6) . . ? 
C67 C66 H66A 120.0 . . ? 
C65 C66 H66A 120.0 . . ? 
C62 C67 C66 119.9(6) . . ? 
C62 C67 H67A 120.0 . . ? 
C66 C67 H67A 120.0 . . ? 
C69 C68 C73 118.9(5) . . ? 
C69 C68 P41 119.8(4) . . ? 
C73 C68 P41 120.9(4) . . ? 
C68 C69 C70 120.3(5) . . ? 
C68 C69 H69A 119.9 . . ? 
C70 C69 H69A 119.9 . . ? 
C71 C70 C69 119.8(5) . . ? 
C71 C70 H70A 120.1 . . ? 
C69 C70 H70A 120.1 . . ? 
C70 C71 C72 120.5(5) . . ? 
C70 C71 H71A 119.8 . . ? 
C72 C71 H71A 119.8 . . ? 
C73 C72 C71 119.4(5) . . ? 
C73 C72 H72A 120.3 . . ? 
C71 C72 H72A 120.3 . . ? 
C72 C73 C68 121.1(5) . . ? 
C72 C73 H73A 119.5 . . ? 
C68 C73 H73A 119.5 . . ? 
Cl81 C81 Cl81 112.3(7) 2_665 . ? 
Cl81 C81 H81A 109.2 2_665 . ? 
Cl81 C81 H81A 109.2 . . ? 
Cl81 C81 H81B 109.2 2_665 . ? 
Cl81 C81 H81B 109.2 . . ? 
H81A C81 H81B 107.9 . . ? 
  
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 
C28 P1 C1 C2 -18.6(5) . . . . ? 
C22 P1 C1 C2 -138.2(4) . . . . ? 
C16 P1 C1 C2 101.2(4) . . . . ? 
C28 P1 C1 C9 172.7(4) . . . . ? 
C22 P1 C1 C9 53.2(5) . . . . ? 
C16 P1 C1 C9 -67.4(5) . . . . ? 
C9 C1 C2 C3 0.4(6) . . . . ? 
P1 C1 C2 C3 -170.5(3) . . . . ? 
C1 C2 C3 C4 -1.1(6) . . . . ? 
C1 C2 C3 C10 179.5(4) . . . . ? 
C2 C3 C4 C5 176.2(5) . . . . ? 
C10 C3 C4 C5 -4.4(9) . . . . ? 
C2 C3 C4 C9 1.3(5) . . . . ? 
C10 C3 C4 C9 -179.3(5) . . . . ? 
C9 C4 C5 C6 -1.0(7) . . . . ? 
C3 C4 C5 C6 -175.5(5) . . . . ? 
C4 C5 C6 C7 -1.2(7) . . . . ? 
C5 C6 C7 C8 1.2(8) . . . . ? 
C6 C7 C8 C9 1.1(8) . . . . ? 
C7 C8 C9 C4 -3.3(7) . . . . ? 
C7 C8 C9 C1 176.6(5) . . . . ? 
C5 C4 C9 C8 3.3(7) . . . . ? 
C3 C4 C9 C8 179.0(4) . . . . ? 
C5 C4 C9 C1 -176.7(4) . . . . ? 
C3 C4 C9 C1 -1.0(5) . . . . ? 
C2 C1 C9 C8 -179.6(5) . . . . ? 
P1 C1 C9 C8 -9.6(8) . . . . ? 
C2 C1 C9 C4 0.4(5) . . . . ? 
P1 C1 C9 C4 170.3(4) . . . . ? 
C2 C3 C10 C15 -33.1(7) . . . . ? 
C4 C3 C10 C15 147.5(5) . . . . ? 
C2 C3 C10 C11 149.7(5) . . . . ? 
C4 C3 C10 C11 -29.6(8) . . . . ? 
C15 C10 C11 C12 0.6(8) . . . . ? 
C3 C10 C11 C12 177.8(5) . . . . ? 
C10 C11 C12 C13 -0.1(9) . . . . ? 
C11 C12 C13 C14 -0.3(10) . . . . ? 
C12 C13 C14 C15 0.2(10) . . . . ? 
C11 C10 C15 C14 -0.7(8) . . . . ? 
C3 C10 C15 C14 -178.0(5) . . . . ? 
C13 C14 C15 C10 0.3(10) . . . . ? 
C1 P1 C16 C21 26.5(5) . . . . ? 
C28 P1 C16 C21 144.6(4) . . . . ? 
C22 P1 C16 C21 -98.1(4) . . . . ? 
C1 P1 C16 C17 -154.6(4) . . . . ? 
C28 P1 C16 C17 -36.5(5) . . . . ? 
C22 P1 C16 C17 80.8(5) . . . . ? 
C21 C16 C17 C18 -0.6(8) . . . . ? 
P1 C16 C17 C18 -179.5(4) . . . . ? 
C16 C17 C18 C19 1.0(9) . . . . ? 
C17 C18 C19 C20 -0.4(9) . . . . ? 
C18 C19 C20 C21 -0.7(9) . . . . ? 
C17 C16 C21 C20 -0.5(8) . . . . ? 
P1 C16 C21 C20 178.5(4) . . . . ? 
C19 C20 C21 C16 1.1(8) . . . . ? 
C1 P1 C22 C23 23.0(5) . . . . ? 
C28 P1 C22 C23 -94.9(5) . . . . ? 
C16 P1 C22 C23 147.7(4) . . . . ? 
C1 P1 C22 C27 -158.4(4) . . . . ? 
C28 P1 C22 C27 83.7(5) . . . . ? 
C16 P1 C22 C27 -33.7(5) . . . . ? 
C27 C22 C23 C24 -1.1(8) . . . . ? 
P1 C22 C23 C24 177.6(5) . . . . ? 
C22 C23 C24 C25 1.0(9) . . . . ? 
C23 C24 C25 C26 -0.9(9) . . . . ? 
C24 C25 C26 C27 0.8(9) . . . . ? 
C25 C26 C27 C22 -0.9(9) . . . . ? 
C23 C22 C27 C26 1.0(8) . . . . ? 
P1 C22 C27 C26 -177.6(5) . . . . ? 
C1 P1 C28 C33 -80.2(4) . . . . ? 
C22 P1 C28 C33 41.9(5) . . . . ? 
C16 P1 C28 C33 157.3(4) . . . . ? 
C1 P1 C28 C29 87.8(4) . . . . ? 
C22 P1 C28 C29 -150.0(4) . . . . ? 
C16 P1 C28 C29 -34.7(5) . . . . ? 
C33 C28 C29 C30 -1.0(8) . . . . ? 
P1 C28 C29 C30 -169.1(4) . . . . ? 
C28 C29 C30 C31 1.9(9) . . . . ? 
C29 C30 C31 C32 -1.4(9) . . . . ? 
C30 C31 C32 C33 0.0(9) . . . . ? 
C31 C32 C33 C28 0.8(9) . . . . ? 
C29 C28 C33 C32 -0.3(8) . . . . ? 
P1 C28 C33 C32 168.0(4) . . . . ? 
C56 P41 C41 C42 -104.7(5) . . . . ? 
C68 P41 C41 C42 12.4(5) . . . . ? 
C62 P41 C41 C42 133.2(4) . . . . ? 
C56 P41 C41 C49 68.6(5) . . . . ? 
C68 P41 C41 C49 -174.3(5) . . . . ? 
C62 P41 C41 C49 -53.5(5) . . . . ? 
C49 C41 C42 C43 -0.7(6) . . . . ? 
P41 C41 C42 C43 173.9(4) . . . . ? 
C41 C42 C43 C44 0.0(6) . . . . ? 
C41 C42 C43 C50 -179.1(5) . . . . ? 
C42 C43 C44 C45 178.4(5) . . . . ? 
C50 C43 C44 C45 -2.5(9) . . . . ? 
C42 C43 C44 C49 0.7(5) . . . . ? 
C50 C43 C44 C49 179.8(5) . . . . ? 
C49 C44 C45 C46 -1.7(7) . . . . ? 
C43 C44 C45 C46 -179.2(5) . . . . ? 
C44 C45 C46 C47 1.4(8) . . . . ? 
C45 C46 C47 C48 -0.7(9) . . . . ? 
C46 C47 C48 C49 0.2(8) . . . . ? 
C47 C48 C49 C44 -0.5(8) . . . . ? 
C47 C48 C49 C41 -180.0(5) . . . . ? 
C45 C44 C49 C48 1.3(7) . . . . ? 
C43 C44 C49 C48 179.3(5) . . . . ? 
C45 C44 C49 C41 -179.2(4) . . . . ? 
C43 C44 C49 C41 -1.1(5) . . . . ? 
C42 C41 C49 C48 -179.4(6) . . . . ? 
P41 C41 C49 C48 6.4(9) . . . . ? 
C42 C41 C49 C44 1.1(5) . . . . ? 
P41 C41 C49 C44 -173.1(4) . . . . ? 
C42 C43 C50 C51 138.7(6) . . . . ? 
C44 C43 C50 C51 -40.2(8) . . . . ? 
C42 C43 C50 C55 -39.2(8) . . . . ? 
C44 C43 C50 C55 141.9(5) . . . . ? 
C55 C50 C51 C52 0.8(9) . . . . ? 
C43 C50 C51 C52 -177.0(6) . . . . ? 
C50 C51 C52 C53 -1.2(10) . . . . ? 
C51 C52 C53 C54 1.8(9) . . . . ? 
C52 C53 C54 C55 -2.2(9) . . . . ? 
C53 C54 C55 C50 2.0(9) . . . . ? 
C51 C50 C55 C54 -1.2(8) . . . . ? 
C43 C50 C55 C54 176.7(5) . . . . ? 
C41 P41 C56 C61 -16.9(5) . . . . ? 
C68 P41 C56 C61 -134.3(4) . . . . ? 
C62 P41 C56 C61 108.4(5) . . . . ? 
C41 P41 C56 C57 160.6(4) . . . . ? 
C68 P41 C56 C57 43.1(5) . . . . ? 
C62 P41 C56 C57 -74.1(5) . . . . ? 
C61 C56 C57 C58 -1.1(8) . . . . ? 
P41 C56 C57 C58 -178.6(4) . . . . ? 
C56 C57 C58 C59 1.3(8) . . . . ? 
C57 C58 C59 C60 -2.2(9) . . . . ? 
C58 C59 C60 C61 2.9(9) . . . . ? 
C57 C56 C61 C60 1.9(8) . . . . ? 
P41 C56 C61 C60 179.4(4) . . . . ? 
C59 C60 C61 C56 -2.8(9) . . . . ? 
C41 P41 C62 C67 138.7(5) . . . . ? 
C56 P41 C62 C67 11.7(5) . . . . ? 
C68 P41 C62 C67 -102.6(5) . . . . ? 
C41 P41 C62 C63 -42.8(5) . . . . ? 
C56 P41 C62 C63 -169.8(4) . . . . ? 
C68 P41 C62 C63 75.8(5) . . . . ? 
C67 C62 C63 C64 1.9(9) . . . . ? 
P41 C62 C63 C64 -176.6(5) . . . . ? 
C62 C63 C64 C65 -0.7(10) . . . . ? 
C63 C64 C65 C66 -0.8(10) . . . . ? 
C64 C65 C66 C67 1.2(10) . . . . ? 
C63 C62 C67 C66 -1.5(8) . . . . ? 
P41 C62 C67 C66 177.0(4) . . . . ? 
C65 C66 C67 C62 -0.1(9) . . . . ? 
C41 P41 C68 C69 -87.9(4) . . . . ? 
C56 P41 C68 C69 35.3(4) . . . . ? 
C62 P41 C68 C69 149.9(4) . . . . ? 
C41 P41 C68 C73 84.5(4) . . . . ? 
C56 P41 C68 C73 -152.4(4) . . . . ? 
C62 P41 C68 C73 -37.8(5) . . . . ? 
C73 C68 C69 C70 -2.1(7) . . . . ? 
P41 C68 C69 C70 170.4(4) . . . . ? 
C68 C69 C70 C71 -0.4(8) . . . . ? 
C69 C70 C71 C72 2.1(9) . . . . ? 
C70 C71 C72 C73 -1.1(9) . . . . ? 
C71 C72 C73 C68 -1.4(8) . . . . ? 
C69 C68 C73 C72 3.1(8) . . . . ? 
P41 C68 C73 C72 -169.4(4) . . . . ? 
  
_diffrn_measured_fraction_theta_max    0.999 
_diffrn_reflns_theta_full              25.00 
_diffrn_measured_fraction_theta_full   0.999 
_refine_diff_density_max    0.197 
_refine_diff_density_min   -0.243 
_refine_diff_density_rms    0.051 
