# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_pa-276-dia2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H23 O2 P, C H Cl3'
_chemical_formula_sum            'C34 H24 Cl3 O2 P'
_chemical_formula_weight         601.85
_chemical_absolute_configuration ?

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'
O O 0.0492 0.0322 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'

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

_cell_length_a                   9.5669(2)
_cell_length_b                   19.1416(4)
_cell_length_c                   31.576(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5782.4(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    16284
_cell_measurement_theta_min      2.7
_cell_measurement_theta_max      68.2

_exptl_crystal_description       stick
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2480
_exptl_absorpt_coefficient_mu    3.636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.18
_exptl_absorpt_process_details   'FS_ABSCOR (Rigaku, 2009)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku rapid II RAXIS conversion'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_detector_type            
'RAPID II large area curved imaging plate detector '
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20524
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.80
_diffrn_reflns_theta_max         68.24
_reflns_number_total             5197
_reflns_number_gt                3933
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  
'SHELXL97 (Sheldrick, 2008); CRYSTALBUILDER (Welter, 2006)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'

_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^)+(0.1191P)^2^+4.7850P] 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     SHELXL
_refine_ls_extinction_coef       0.00051(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         5197
_refine_ls_number_parameters     399
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0687
_refine_ls_wR_factor_ref         0.2411
_refine_ls_wR_factor_gt          0.1937
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_restrained_S_all      1.216
_refine_ls_shift/su_max          0.003
_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
P1 P 0.90383(11) 0.85317(5) 0.85194(3) 0.0443(3) Uani 1 1 d . . .
O1 O 0.8371(3) 0.91716(14) 0.83537(8) 0.0585(8) Uani 1 1 d . . .
O2 O 1.0556(3) 0.84170(13) 1.03253(7) 0.0527(7) Uani 1 1 d . . .
C1 C 0.7934(5) 0.7801(2) 0.86469(13) 0.0582(11) Uani 1 1 d . . .
H1 H 0.7312 0.7581 0.8454 0.070 Uiso 1 1 calc R . .
C2 C 0.8109(5) 0.7611(2) 0.90483(13) 0.0599(11) Uani 1 1 d . . .
H2 H 0.7620 0.7228 0.9170 0.072 Uiso 1 1 calc R . .
C3 C 0.9111(4) 0.80327(17) 0.92918(11) 0.0447(9) Uani 1 1 d . . .
C4 C 0.9712(4) 0.85710(16) 0.90528(10) 0.0391(8) Uani 1 1 d . . .
C5 C 1.0590(4) 0.90504(16) 0.92321(10) 0.0378(8) Uani 1 1 d . . .
H5 H 1.0972 0.9415 0.9064 0.045 Uiso 1 1 calc R . .
C6 C 1.0934(4) 0.90072(16) 0.96658(10) 0.0409(8) Uani 1 1 d . . .
C7 C 1.0295(4) 0.84722(17) 0.99002(10) 0.0437(9) Uani 1 1 d . . .
C8 C 0.9420(4) 0.79808(18) 0.97192(11) 0.0492(9) Uani 1 1 d . . .
H8 H 0.9038 0.7614 0.9885 0.059 Uiso 1 1 calc R . .
C9 C 1.1875(4) 0.94996(16) 0.98865(10) 0.0411(8) Uani 1 1 d . . .
C10 C 1.1654(4) 0.95608(18) 1.03254(11) 0.0452(9) Uani 1 1 d . . .
C11 C 1.0600(5) 0.9088(2) 1.05278(11) 0.0550(10) Uani 1 1 d . . .
H11A H 1.0838 0.9026 1.0831 0.066 Uiso 1 1 calc R . .
H11B H 0.9665 0.9308 1.0512 0.066 Uiso 1 1 calc R . .
C12 C 1.2329(5) 1.0069(2) 1.05597(12) 0.0531(10) Uani 1 1 d . . .
H12 H 1.2221 1.0085 1.0859 0.064 Uiso 1 1 calc R . .
C13 C 1.3159(5) 1.0552(2) 1.03566(13) 0.0563(11) Uani 1 1 d . . .
H13 H 1.3544 1.0932 1.0512 0.068 Uiso 1 1 calc R . .
C14 C 1.3438(4) 1.04899(18) 0.99268(13) 0.0499(9) Uani 1 1 d . . .
C15 C 1.2905(4) 0.99227(16) 0.96933(11) 0.0421(8) Uani 1 1 d . . .
C16 C 1.3463(4) 0.98239(17) 0.92563(10) 0.0413(8) Uani 1 1 d . . .
C17 C 1.3821(5) 1.0420(2) 0.90314(13) 0.0553(10) Uani 1 1 d . . .
C18 C 1.3737(5) 1.11171(19) 0.92506(15) 0.0629(12) Uani 1 1 d . . .
H18A H 1.2754 1.1279 0.9260 0.075 Uiso 1 1 calc R . .
H18B H 1.4296 1.1468 0.9094 0.075 Uiso 1 1 calc R . .
C19 C 1.4303(5) 1.1033(2) 0.96983(15) 0.0621(12) Uani 1 1 d . . .
H19A H 1.5293 1.0884 0.9688 0.074 Uiso 1 1 calc R . .
H19B H 1.4252 1.1484 0.9851 0.074 Uiso 1 1 calc R . .
C20 C 1.4317(6) 1.0363(3) 0.86124(16) 0.0718(14) Uani 1 1 d . . .
H20 H 1.4542 1.0775 0.8459 0.086 Uiso 1 1 calc R . .
C21 C 1.4479(6) 0.9734(3) 0.84247(14) 0.0762(15) Uani 1 1 d . . .
H21 H 1.4769 0.9711 0.8137 0.091 Uiso 1 1 calc R . .
C22 C 1.4222(5) 0.9112(2) 0.86504(12) 0.0537(10) Uani 1 1 d . . .
C23 C 1.4461(5) 0.8447(3) 0.84651(13) 0.0626(12) Uani 1 1 d . . .
H23 H 1.4743 0.8420 0.8177 0.075 Uiso 1 1 calc R . .
C24 C 1.4300(5) 0.7853(2) 0.86876(14) 0.0600(11) Uani 1 1 d . . .
H24 H 1.4441 0.7413 0.8556 0.072 Uiso 1 1 calc R . .
C25 C 1.3918(5) 0.78891(19) 0.91196(13) 0.0535(10) Uani 1 1 d . . .
H25 H 1.3836 0.7472 0.9280 0.064 Uiso 1 1 calc R . .
C26 C 1.3666(4) 0.85134(17) 0.93056(11) 0.0416(8) Uani 1 1 d . . .
H26 H 1.3418 0.8526 0.9597 0.050 Uiso 1 1 calc R . .
C27 C 1.3764(4) 0.91527(18) 0.90768(11) 0.0418(8) Uani 1 1 d . . .
C28 C 1.0361(4) 0.82087(18) 0.81673(10) 0.0462(9) Uani 1 1 d . . .
C29 C 1.0881(5) 0.7529(2) 0.81940(13) 0.0587(11) Uani 1 1 d . . .
H29 H 1.0538 0.7224 0.8408 0.070 Uiso 1 1 calc R . .
C30 C 1.1876(6) 0.7292(2) 0.79170(15) 0.0708(13) Uani 1 1 d . . .
H30 H 1.2213 0.6827 0.7937 0.085 Uiso 1 1 calc R . .
C31 C 1.2389(6) 0.7738(3) 0.76065(14) 0.0734(14) Uani 1 1 d . . .
H31 H 1.3085 0.7577 0.7415 0.088 Uiso 1 1 calc R . .
C32 C 1.1899(6) 0.8406(3) 0.75743(13) 0.0689(13) Uani 1 1 d . . .
H32 H 1.2251 0.8708 0.7361 0.083 Uiso 1 1 calc R . .
C33 C 1.0889(5) 0.8643(2) 0.78530(12) 0.0593(11) Uani 1 1 d . . .
H33 H 1.0552 0.9108 0.7829 0.071 Uiso 1 1 calc R . .
Cl1 Cl 0.6859(8) 0.6219(3) 0.82732(16) 0.0959(15) Uani 0.577(9) 1 d PD A 1
Cl2 Cl 0.4120(4) 0.56254(16) 0.83800(9) 0.0757(11) Uani 0.577(9) 1 d PD A 1
Cl3 Cl 0.5069(7) 0.5789(3) 0.75541(9) 0.138(2) Uani 0.577(9) 1 d PD A 1
C34 C 0.5628(11) 0.5627(5) 0.8071(3) 0.073(4) Uani 0.577(9) 1 d PD A 1
H34 H 0.6046 0.5149 0.8080 0.088 Uiso 0.577(9) 1 calc PR A 1
Cl1B Cl 0.7197(17) 0.6156(6) 0.8272(4) 0.171(5) Uani 0.423(9) 1 d PDU A 2
Cl2B Cl 0.4465(15) 0.5683(8) 0.8259(5) 0.236(5) Uani 0.423(9) 1 d PDU A 2
Cl3B Cl 0.6323(16) 0.5455(3) 0.75559(13) 0.174(5) Uani 0.423(9) 1 d PDU A 2
C34B C 0.615(2) 0.5495(9) 0.8088(4) 0.115(6) Uani 0.423(9) 1 d PDU A 2
H34B H 0.6457 0.5042 0.8215 0.138 Uiso 0.423(9) 1 calc PR A 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
P1 0.0561(7) 0.0405(5) 0.0362(5) -0.0050(3) -0.0065(4) -0.0024(4)
O1 0.070(2) 0.0535(15) 0.0520(15) -0.0036(12) -0.0160(14) 0.0074(14)
O2 0.0725(19) 0.0537(15) 0.0320(12) 0.0074(10) -0.0010(12) -0.0047(13)
C1 0.065(3) 0.059(2) 0.051(2) -0.0150(18) -0.002(2) -0.018(2)
C2 0.071(3) 0.051(2) 0.058(2) -0.0056(18) 0.006(2) -0.020(2)
C3 0.060(2) 0.0357(17) 0.0387(17) -0.0034(13) 0.0035(16) -0.0044(16)
C4 0.051(2) 0.0325(16) 0.0337(16) -0.0028(12) 0.0019(15) 0.0001(15)
C5 0.051(2) 0.0308(15) 0.0312(15) 0.0019(12) 0.0029(15) 0.0002(14)
C6 0.058(2) 0.0320(15) 0.0324(16) 0.0005(12) 0.0022(15) 0.0021(15)
C7 0.057(2) 0.0412(18) 0.0324(16) 0.0044(13) 0.0025(16) 0.0000(16)
C8 0.068(3) 0.0386(18) 0.0412(18) 0.0065(14) 0.0074(18) -0.0107(17)
C9 0.056(2) 0.0327(16) 0.0344(16) -0.0021(12) -0.0059(15) 0.0039(15)
C10 0.053(2) 0.0468(18) 0.0362(17) -0.0051(14) -0.0023(16) 0.0085(17)
C11 0.071(3) 0.063(2) 0.0306(17) -0.0029(15) -0.0004(18) 0.001(2)
C12 0.057(2) 0.058(2) 0.0444(19) -0.0191(17) -0.0094(18) 0.013(2)
C13 0.061(3) 0.048(2) 0.060(2) -0.0223(18) -0.018(2) 0.0088(19)
C14 0.055(2) 0.0356(17) 0.059(2) -0.0067(15) -0.0112(19) 0.0055(16)
C15 0.052(2) 0.0308(15) 0.0433(17) -0.0014(13) -0.0101(16) 0.0044(15)
C16 0.047(2) 0.0369(16) 0.0403(17) 0.0048(13) -0.0051(16) -0.0032(15)
C17 0.061(3) 0.0443(19) 0.061(2) 0.0154(17) -0.007(2) -0.0094(18)
C18 0.065(3) 0.0373(19) 0.086(3) 0.0131(19) -0.004(2) -0.0069(19)
C19 0.072(3) 0.0365(19) 0.078(3) -0.0025(18) -0.015(2) -0.0063(19)
C20 0.086(4) 0.062(3) 0.067(3) 0.027(2) 0.009(3) -0.013(2)
C21 0.094(4) 0.083(3) 0.051(2) 0.020(2) 0.021(3) -0.001(3)
C22 0.056(3) 0.063(2) 0.0425(19) 0.0047(17) 0.0032(18) 0.0009(19)
C23 0.059(3) 0.083(3) 0.046(2) -0.009(2) 0.011(2) 0.011(2)
C24 0.061(3) 0.060(2) 0.059(2) -0.018(2) -0.001(2) 0.016(2)
C25 0.068(3) 0.0413(19) 0.051(2) -0.0036(16) -0.008(2) 0.0047(18)
C26 0.049(2) 0.0396(17) 0.0359(16) -0.0007(13) -0.0027(16) 0.0040(15)
C27 0.044(2) 0.0437(18) 0.0377(17) 0.0013(14) -0.0026(15) -0.0014(15)
C28 0.066(3) 0.0402(17) 0.0325(16) -0.0042(13) -0.0056(16) -0.0052(17)
C29 0.078(3) 0.049(2) 0.049(2) 0.0018(17) 0.007(2) 0.006(2)
C30 0.090(4) 0.054(2) 0.069(3) -0.010(2) 0.010(3) 0.013(2)
C31 0.091(4) 0.077(3) 0.053(2) -0.015(2) 0.017(3) 0.005(3)
C32 0.085(4) 0.075(3) 0.046(2) 0.0024(19) 0.013(2) -0.009(3)
C33 0.085(3) 0.050(2) 0.043(2) 0.0036(16) 0.003(2) 0.000(2)
Cl1 0.139(4) 0.0595(18) 0.089(2) -0.0142(15) 0.029(2) -0.028(2)
Cl2 0.094(2) 0.0693(16) 0.0634(14) 0.0120(10) -0.0068(12) 0.0024(12)
Cl3 0.239(6) 0.122(3) 0.0518(14) 0.0047(15) 0.002(2) 0.003(3)
C34 0.116(9) 0.022(4) 0.082(6) -0.001(4) 0.032(6) 0.002(5)
Cl1B 0.205(10) 0.124(6) 0.184(8) -0.031(5) -0.025(7) 0.017(6)
Cl2B 0.201(9) 0.263(13) 0.243(12) -0.051(10) -0.011(8) 0.044(8)
Cl3B 0.370(14) 0.090(3) 0.063(2) -0.004(2) 0.018(4) -0.047(6)
C34B 0.232(14) 0.041(8) 0.072(7) -0.013(6) 0.006(11) 0.042(9)

_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 O1 1.477(3) . ?
P1 C28 1.795(4) . ?
P1 C1 1.799(4) . ?
P1 C4 1.805(3) . ?
O2 C7 1.369(4) . ?
O2 C11 1.436(5) . ?
C1 C2 1.329(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.470(5) . ?
C2 H2 0.9500 . ?
C3 C8 1.386(5) . ?
C3 C4 1.401(5) . ?
C4 C5 1.367(5) . ?
C5 C6 1.411(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.404(5) . ?
C6 C9 1.478(5) . ?
C7 C8 1.382(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.407(5) . ?
C9 C15 1.413(5) . ?
C10 C12 1.382(5) . ?
C10 C11 1.498(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.377(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.408(5) . ?
C14 C19 1.512(6) . ?
C15 C16 1.492(5) . ?
C16 C17 1.387(5) . ?
C16 C27 1.433(5) . ?
C17 C20 1.410(6) . ?
C17 C18 1.505(6) . ?
C18 C19 1.522(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.350(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.411(6) . ?
C21 H21 0.9500 . ?
C22 C27 1.418(5) . ?
C22 C23 1.420(6) . ?
C23 C24 1.344(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.414(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.353(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.424(5) . ?
C26 H26 0.9500 . ?
C28 C33 1.389(5) . ?
C28 C29 1.396(5) . ?
C29 C30 1.369(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.389(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.367(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.382(6) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
Cl1 C34 1.754(9) . ?
Cl2 C34 1.742(11) . ?
Cl3 C34 1.745(10) . ?
C34 H34 1.0000 . ?
Cl1B C34B 1.717(14) . ?
Cl2B C34B 1.736(16) . ?
Cl3B C34B 1.690(13) . ?
C34B H34B 1.0000 . ?

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
O1 P1 C28 111.78(17) . . ?
O1 P1 C1 118.0(2) . . ?
C28 P1 C1 106.55(19) . . ?
O1 P1 C4 116.77(15) . . ?
C28 P1 C4 109.94(17) . . ?
C1 P1 C4 91.91(17) . . ?
C7 O2 C11 111.9(3) . . ?
C2 C1 P1 110.6(3) . . ?
C2 C1 H1 124.7 . . ?
P1 C1 H1 124.7 . . ?
C1 C2 C3 115.5(4) . . ?
C1 C2 H2 122.3 . . ?
C3 C2 H2 122.3 . . ?
C8 C3 C4 119.3(3) . . ?
C8 C3 C2 127.5(3) . . ?
C4 C3 C2 113.0(3) . . ?
C5 C4 C3 121.5(3) . . ?
C5 C4 P1 129.3(3) . . ?
C3 C4 P1 109.0(3) . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C7 C6 C5 116.9(3) . . ?
C7 C6 C9 118.8(3) . . ?
C5 C6 C9 124.2(3) . . ?
O2 C7 C8 117.6(3) . . ?
O2 C7 C6 119.6(3) . . ?
C8 C7 C6 122.8(3) . . ?
C7 C8 C3 118.9(3) . . ?
C7 C8 H8 120.5 . . ?
C3 C8 H8 120.5 . . ?
C10 C9 C15 118.8(3) . . ?
C10 C9 C6 115.2(3) . . ?
C15 C9 C6 125.9(3) . . ?
C12 C10 C9 121.0(4) . . ?
C12 C10 C11 120.7(3) . . ?
C9 C10 C11 118.1(3) . . ?
O2 C11 C10 111.8(3) . . ?
O2 C11 H11A 109.3 . . ?
C10 C11 H11A 109.3 . . ?
O2 C11 H11B 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
C13 C12 C10 119.5(3) . . ?
C13 C12 H12 120.2 . . ?
C10 C12 H12 120.2 . . ?
C12 C13 C14 120.5(3) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C15 120.6(4) . . ?
C13 C14 C19 120.8(4) . . ?
C15 C14 C19 118.6(4) . . ?
C14 C15 C9 117.9(3) . . ?
C14 C15 C16 116.9(3) . . ?
C9 C15 C16 125.2(3) . . ?
C17 C16 C27 119.0(3) . . ?
C17 C16 C15 117.2(3) . . ?
C27 C16 C15 123.5(3) . . ?
C16 C17 C20 120.0(4) . . ?
C16 C17 C18 118.7(4) . . ?
C20 C17 C18 121.2(4) . . ?
C17 C18 C19 108.3(3) . . ?
C17 C18 H18A 110.0 . . ?
C19 C18 H18A 110.0 . . ?
C17 C18 H18B 110.0 . . ?
C19 C18 H18B 110.0 . . ?
H18A C18 H18B 108.4 . . ?
C14 C19 C18 108.7(3) . . ?
C14 C19 H19A 109.9 . . ?
C18 C19 H19A 109.9 . . ?
C14 C19 H19B 109.9 . . ?
C18 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
C21 C20 C17 121.3(4) . . ?
C21 C20 H20 119.3 . . ?
C17 C20 H20 119.3 . . ?
C20 C21 C22 120.8(4) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C21 C22 C27 119.1(4) . . ?
C21 C22 C23 121.4(4) . . ?
C27 C22 C23 119.4(4) . . ?
C24 C23 C22 121.6(4) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C25 119.6(4) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C26 C25 C24 120.5(4) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 121.8(3) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
C22 C27 C26 117.0(3) . . ?
C22 C27 C16 119.2(3) . . ?
C26 C27 C16 123.8(3) . . ?
C33 C28 C29 118.1(4) . . ?
C33 C28 P1 119.5(3) . . ?
C29 C28 P1 122.3(3) . . ?
C30 C29 C28 121.1(4) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C29 C30 C31 119.6(4) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C32 C31 C30 120.4(5) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 119.9(4) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C32 C33 C28 120.9(4) . . ?
C32 C33 H33 119.6 . . ?
C28 C33 H33 119.6 . . ?
Cl2 C34 Cl3 105.7(6) . . ?
Cl2 C34 Cl1 110.7(6) . . ?
Cl3 C34 Cl1 115.6(6) . . ?
Cl2 C34 H34 108.2 . . ?
Cl3 C34 H34 108.2 . . ?
Cl1 C34 H34 108.2 . . ?
Cl3B C34B Cl1B 108.1(11) . . ?
Cl3B C34B Cl2B 114.3(12) . . ?
Cl1B C34B Cl2B 106.5(10) . . ?
Cl3B C34B H34B 109.3 . . ?
Cl1B C34B H34B 109.3 . . ?
Cl2B C34B H34B 109.3 . . ?

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
O1 P1 C1 C2 -123.3(4) . . . . ?
C28 P1 C1 C2 110.0(4) . . . . ?
C4 P1 C1 C2 -1.4(4) . . . . ?
P1 C1 C2 C3 1.0(5) . . . . ?
C1 C2 C3 C8 175.3(4) . . . . ?
C1 C2 C3 C4 0.1(6) . . . . ?
C8 C3 C4 C5 -0.5(6) . . . . ?
C2 C3 C4 C5 175.2(3) . . . . ?
C8 C3 C4 P1 -176.8(3) . . . . ?
C2 C3 C4 P1 -1.2(4) . . . . ?
O1 P1 C4 C5 -51.6(4) . . . . ?
C28 P1 C4 C5 77.1(4) . . . . ?
C1 P1 C4 C5 -174.5(4) . . . . ?
O1 P1 C4 C3 124.4(3) . . . . ?
C28 P1 C4 C3 -106.9(3) . . . . ?
C1 P1 C4 C3 1.4(3) . . . . ?
C3 C4 C5 C6 1.0(5) . . . . ?
P1 C4 C5 C6 176.5(3) . . . . ?
C4 C5 C6 C7 -2.3(5) . . . . ?
C4 C5 C6 C9 179.9(3) . . . . ?
C11 O2 C7 C8 -140.9(4) . . . . ?
C11 O2 C7 C6 40.3(5) . . . . ?
C5 C6 C7 O2 -178.1(3) . . . . ?
C9 C6 C7 O2 -0.1(5) . . . . ?
C5 C6 C7 C8 3.2(6) . . . . ?
C9 C6 C7 C8 -178.8(4) . . . . ?
O2 C7 C8 C3 178.5(4) . . . . ?
C6 C7 C8 C3 -2.8(6) . . . . ?
C4 C3 C8 C7 1.3(6) . . . . ?
C2 C3 C8 C7 -173.6(4) . . . . ?
C7 C6 C9 C10 -23.0(5) . . . . ?
C5 C6 C9 C10 154.8(3) . . . . ?
C7 C6 C9 C15 159.9(3) . . . . ?
C5 C6 C9 C15 -22.3(6) . . . . ?
C15 C9 C10 C12 6.1(5) . . . . ?
C6 C9 C10 C12 -171.2(3) . . . . ?
C15 C9 C10 C11 -177.6(3) . . . . ?
C6 C9 C10 C11 5.1(5) . . . . ?
C7 O2 C11 C10 -56.1(4) . . . . ?
C12 C10 C11 O2 -150.2(3) . . . . ?
C9 C10 C11 O2 33.5(5) . . . . ?
C9 C10 C12 C13 4.3(6) . . . . ?
C11 C10 C12 C13 -171.9(4) . . . . ?
C10 C12 C13 C14 -6.7(6) . . . . ?
C12 C13 C14 C15 -1.5(6) . . . . ?
C12 C13 C14 C19 177.7(4) . . . . ?
C13 C14 C15 C9 11.8(5) . . . . ?
C19 C14 C15 C9 -167.4(3) . . . . ?
C13 C14 C15 C16 -169.1(4) . . . . ?
C19 C14 C15 C16 11.7(5) . . . . ?
C10 C9 C15 C14 -13.9(5) . . . . ?
C6 C9 C15 C14 163.0(3) . . . . ?
C10 C9 C15 C16 167.0(3) . . . . ?
C6 C9 C15 C16 -16.0(6) . . . . ?
C14 C15 C16 C17 -33.3(5) . . . . ?
C9 C15 C16 C17 145.8(4) . . . . ?
C14 C15 C16 C27 140.7(4) . . . . ?
C9 C15 C16 C27 -40.2(6) . . . . ?
C27 C16 C17 C20 7.5(6) . . . . ?
C15 C16 C17 C20 -178.2(4) . . . . ?
C27 C16 C17 C18 -169.5(4) . . . . ?
C15 C16 C17 C18 4.8(6) . . . . ?
C16 C17 C18 C19 41.3(6) . . . . ?
C20 C17 C18 C19 -135.7(5) . . . . ?
C13 C14 C19 C18 -144.9(4) . . . . ?
C15 C14 C19 C18 34.3(5) . . . . ?
C17 C18 C19 C14 -59.1(5) . . . . ?
C16 C17 C20 C21 -1.2(8) . . . . ?
C18 C17 C20 C21 175.7(5) . . . . ?
C17 C20 C21 C22 -3.2(9) . . . . ?
C20 C21 C22 C27 1.1(8) . . . . ?
C20 C21 C22 C23 -176.4(5) . . . . ?
C21 C22 C23 C24 175.8(5) . . . . ?
C27 C22 C23 C24 -1.7(7) . . . . ?
C22 C23 C24 C25 -1.7(7) . . . . ?
C23 C24 C25 C26 2.3(7) . . . . ?
C24 C25 C26 C27 0.5(6) . . . . ?
C21 C22 C27 C26 -173.3(4) . . . . ?
C23 C22 C27 C26 4.3(6) . . . . ?
C21 C22 C27 C16 5.2(6) . . . . ?
C23 C22 C27 C16 -177.2(4) . . . . ?
C25 C26 C27 C22 -3.8(6) . . . . ?
C25 C26 C27 C16 177.8(4) . . . . ?
C17 C16 C27 C22 -9.5(6) . . . . ?
C15 C16 C27 C22 176.6(4) . . . . ?
C17 C16 C27 C26 168.9(4) . . . . ?
C15 C16 C27 C26 -5.0(6) . . . . ?
O1 P1 C28 C33 16.5(4) . . . . ?
C1 P1 C28 C33 146.8(3) . . . . ?
C4 P1 C28 C33 -114.9(3) . . . . ?
O1 P1 C28 C29 -162.9(3) . . . . ?
C1 P1 C28 C29 -32.6(4) . . . . ?
C4 P1 C28 C29 65.7(4) . . . . ?
C33 C28 C29 C30 -0.4(7) . . . . ?
P1 C28 C29 C30 179.0(4) . . . . ?
C28 C29 C30 C31 0.6(8) . . . . ?
C29 C30 C31 C32 -0.5(8) . . . . ?
C30 C31 C32 C33 0.2(8) . . . . ?
C31 C32 C33 C28 0.0(7) . . . . ?
C29 C28 C33 C32 0.1(7) . . . . ?
P1 C28 C33 C32 -179.4(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        68.24
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.979
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.075
_database_code_depnum_ccdc_archive 'CCDC 960385'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_pa-289f1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H41 O2 P, 2(C H Cl3)'
_chemical_formula_sum            'C45 H43 Cl6 O2 P'
_chemical_formula_weight         859.46
_chemical_absolute_configuration ad

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'
O O 0.0492 0.0322 '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'
Cl Cl 0.3639 0.7018 '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'
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   10.4867(3)
_cell_length_b                   21.7680(9)
_cell_length_c                   10.5830(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.312(8)
_cell_angle_gamma                90.00
_cell_volume                     2165.53(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    7350
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      68.2

_exptl_crystal_description       tab
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             892
_exptl_absorpt_coefficient_mu    4.249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  0.63
_exptl_absorpt_correction_T_min  0.37
_exptl_absorpt_process_details   'FS_ABSCOR (Rigaku, 2009)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku rapid II RAXIS conversion'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_detector_type            
'RAPID II large area curved imaging plate detector '
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19770
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_sigmaI/netI    0.0719
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.06
_diffrn_reflns_theta_max         68.25
_reflns_number_total             7385
_reflns_number_gt                4896
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  
'SHELXL97 (Sheldrick, 2008); CRYSTALBUILDER (Welter, 2006)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'

_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. Four OMITted reflexions due
 to Chi-arm fo the goniometer shading.
;

_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^)+(0.1300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0014(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_number_reflns         7381
_refine_ls_number_parameters     491
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1084
_refine_ls_R_factor_gt           0.0700
_refine_ls_wR_factor_ref         0.2414
_refine_ls_wR_factor_gt          0.1866
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_restrained_S_all      1.174
_refine_ls_shift/su_max          0.000
_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
Cl1 Cl 0.9242(5) 0.85175(19) 0.2913(6) 0.1846(18) Uani 1 1 d . . .
Cl2 Cl 1.0114(3) 0.72834(15) 0.3011(3) 0.1221(10) Uani 1 1 d . . .
Cl3 Cl 0.7447(3) 0.7631(2) 0.0907(2) 0.1607(16) Uani 1 1 d . . .
Cl4 Cl 1.1091(3) 0.62162(18) 0.7575(3) 0.1329(10) Uani 1 1 d . . .
Cl5 Cl 1.2556(3) 0.65184(17) 0.5954(4) 0.1470(13) Uani 1 1 d . . .
Cl6 Cl 1.2923(4) 0.72495(17) 0.8325(4) 0.1620(14) Uani 1 1 d . . .
P1 P 0.76719(12) 0.75107(6) 0.62062(12) 0.0415(3) Uani 1 1 d . . .
O1 O 0.8154(4) 0.74585(19) 0.5086(3) 0.0485(8) Uani 1 1 d . . .
O2 O 0.6538(5) 0.5334(2) 0.8864(5) 0.0739(14) Uani 1 1 d . . .
C1 C 0.9088(6) 0.7660(3) 0.7949(5) 0.0481(13) Uani 1 1 d . . .
C2 C 0.9121(5) 0.7211(3) 0.8811(5) 0.0478(13) Uani 1 1 d . . .
H2 H 0.9801 0.7207 0.9773 0.057 Uiso 1 1 calc R . .
C3 C 0.8059(5) 0.6721(3) 0.8210(5) 0.0456(12) Uani 1 1 d . . .
C4 C 0.7197(5) 0.6812(3) 0.6776(5) 0.0434(12) Uani 1 1 d . . .
C5 C 0.6112(5) 0.6398(3) 0.6030(6) 0.0449(12) Uani 1 1 d . . .
H5 H 0.5503 0.6469 0.5061 0.054 Uiso 1 1 calc R . .
C6 C 0.5911(6) 0.5878(2) 0.6698(6) 0.0465(12) Uani 1 1 d . . .
C7 C 0.6762(6) 0.5815(3) 0.8154(6) 0.0547(14) Uani 1 1 d . . .
C8 C 0.7866(6) 0.6214(3) 0.8901(6) 0.0545(14) Uani 1 1 d . . .
H8 H 0.8482 0.6142 0.9868 0.065 Uiso 1 1 calc R . .
C9 C 0.5056(8) 0.5203(4) 0.8376(8) 0.077(2) Uani 1 1 d . . .
H9A H 0.4596 0.5552 0.8611 0.092 Uiso 1 1 calc R . .
H9B H 0.4952 0.4835 0.8874 0.092 Uiso 1 1 calc R . .
C10 C 0.4324(7) 0.5092(3) 0.6839(7) 0.0592(15) Uani 1 1 d . . .
C11 C 0.4793(6) 0.5407(3) 0.5977(6) 0.0533(13) Uani 1 1 d . . .
C12 C 0.4128(6) 0.5298(3) 0.4513(6) 0.0527(13) Uani 1 1 d . . .
C13 C 0.2841(6) 0.4962(3) 0.3946(8) 0.0640(17) Uani 1 1 d . . .
C14 C 0.2377(7) 0.4678(3) 0.4843(9) 0.0687(19) Uani 1 1 d . . .
H14 H 0.1509 0.4454 0.4451 0.082 Uiso 1 1 calc R . .
C15 C 0.3143(7) 0.4712(3) 0.6284(9) 0.0701(18) Uani 1 1 d . . .
H15 H 0.2869 0.4480 0.6885 0.084 Uiso 1 1 calc R . .
C16 C 0.1988(7) 0.4980(4) 0.2369(8) 0.079(2) Uani 1 1 d . . .
H16A H 0.0968 0.4920 0.2120 0.095 Uiso 1 1 calc R . .
H16B H 0.2293 0.4641 0.1942 0.095 Uiso 1 1 calc R . .
C17 C 0.2182(8) 0.5584(4) 0.1784(8) 0.082(2) Uani 1 1 d . . .
H17A H 0.1651 0.5581 0.0743 0.099 Uiso 1 1 calc R . .
H17B H 0.1806 0.5922 0.2148 0.099 Uiso 1 1 calc R . .
C18 C 0.3718(8) 0.5683(4) 0.2211(8) 0.075(2) Uani 1 1 d . . .
C19 C 0.4702(7) 0.5502(3) 0.3532(7) 0.0625(16) Uani 1 1 d . . .
C20 C 0.6182(7) 0.5477(3) 0.3842(7) 0.0633(17) Uani 1 1 d . . .
C21 C 0.6593(9) 0.5740(4) 0.2849(9) 0.087(3) Uani 1 1 d . . .
C22 C 0.5584(11) 0.5991(5) 0.1573(9) 0.098(3) Uani 1 1 d . . .
H22 H 0.5888 0.6198 0.0963 0.118 Uiso 1 1 calc R . .
C23 C 0.4187(11) 0.5939(4) 0.1216(9) 0.095(3) Uani 1 1 d . . .
H23 H 0.3505 0.6069 0.0310 0.114 Uiso 1 1 calc R . .
C24 C 0.8081(10) 0.5734(5) 0.3157(12) 0.105(3) Uani 1 1 d . . .
H24 H 0.8384 0.5909 0.2513 0.126 Uiso 1 1 calc R . .
C25 C 0.9029(10) 0.5479(5) 0.4362(13) 0.100(3) Uani 1 1 d . . .
H25 H 1.0011 0.5502 0.4588 0.120 Uiso 1 1 calc R . .
C26 C 0.8629(8) 0.5183(4) 0.5287(11) 0.086(2) Uani 1 1 d . . .
H26 H 0.9313 0.4974 0.6088 0.103 Uiso 1 1 calc R . .
C27 C 0.7227(7) 0.5199(3) 0.5028(9) 0.072(2) Uani 1 1 d . . .
H27 H 0.6961 0.5011 0.5687 0.086 Uiso 1 1 calc R . .
C28 C 0.6297(6) 0.8083(3) 0.5866(5) 0.0442(12) Uani 1 1 d . . .
H28 H 0.6582 0.8462 0.5524 0.053 Uiso 1 1 calc R . .
C29 C 0.4793(5) 0.7886(3) 0.4707(5) 0.0461(12) Uani 1 1 d . . .
H29 H 0.4483 0.7529 0.5096 0.055 Uiso 1 1 calc R . .
C30 C 0.3735(6) 0.8413(3) 0.4510(6) 0.0540(14) Uani 1 1 d . . .
H30A H 0.4030 0.8783 0.4162 0.065 Uiso 1 1 calc R . .
H30B H 0.2778 0.8292 0.3791 0.065 Uiso 1 1 calc R . .
C31 C 0.3662(6) 0.8568(3) 0.5875(7) 0.0628(16) Uani 1 1 d . . .
H31A H 0.2969 0.8904 0.5702 0.075 Uiso 1 1 calc R . .
H31B H 0.3326 0.8205 0.6203 0.075 Uiso 1 1 calc R . .
C32 C 0.5099(6) 0.8763(3) 0.7007(6) 0.0545(14) Uani 1 1 d . . .
H32 H 0.5405 0.9134 0.6655 0.065 Uiso 1 1 calc R . .
C33 C 0.6197(6) 0.8250(3) 0.7236(6) 0.0507(13) Uani 1 1 d . . .
H33A H 0.7143 0.8386 0.7952 0.061 Uiso 1 1 calc R . .
H33B H 0.5927 0.7879 0.7604 0.061 Uiso 1 1 calc R . .
C34 C 0.5087(8) 0.8934(3) 0.8391(8) 0.0732(19) Uani 1 1 d . . .
H34A H 0.4382 0.9258 0.8226 0.110 Uiso 1 1 calc R . .
H34B H 0.6031 0.9082 0.9054 0.110 Uiso 1 1 calc R . .
H34C H 0.4840 0.8572 0.8787 0.110 Uiso 1 1 calc R . .
C35 C 0.4748(6) 0.7674(3) 0.3304(6) 0.0533(14) Uani 1 1 d . . .
H35 H 0.5505 0.7355 0.3542 0.064 Uiso 1 1 calc R . .
C36 C 0.3337(7) 0.7359(4) 0.2376(8) 0.085(2) Uani 1 1 d . . .
H36A H 0.3160 0.7031 0.2912 0.128 Uiso 1 1 calc R . .
H36B H 0.3383 0.7184 0.1545 0.128 Uiso 1 1 calc R . .
H36C H 0.2564 0.7661 0.2077 0.128 Uiso 1 1 calc R . .
C37 C 0.5103(7) 0.8181(4) 0.2531(7) 0.0715(19) Uani 1 1 d . . .
H37A H 0.4383 0.8505 0.2271 0.107 Uiso 1 1 calc R . .
H37B H 0.5116 0.8013 0.1678 0.107 Uiso 1 1 calc R . .
H37C H 0.6040 0.8352 0.3145 0.107 Uiso 1 1 calc R . .
C38 C 1.0006(5) 0.8222(3) 0.8314(5) 0.0487(13) Uani 1 1 d . . .
C39 C 1.0354(6) 0.8477(3) 0.7297(7) 0.0560(14) Uani 1 1 d . . .
H39 H 1.0008 0.8297 0.6387 0.067 Uiso 1 1 calc R . .
C40 C 1.1210(6) 0.8996(3) 0.7626(7) 0.0626(16) Uani 1 1 d . . .
H40 H 1.1443 0.9173 0.6936 0.075 Uiso 1 1 calc R . .
C41 C 1.1718(6) 0.9252(3) 0.8934(8) 0.0649(17) Uani 1 1 d . . .
H41 H 1.2323 0.9601 0.9156 0.078 Uiso 1 1 calc R . .
C42 C 1.1361(6) 0.9009(3) 0.9938(7) 0.0622(16) Uani 1 1 d . . .
H42 H 1.1704 0.9195 1.0842 0.075 Uiso 1 1 calc R . .
C43 C 1.0492(6) 0.8488(3) 0.9623(6) 0.0613(16) Uani 1 1 d . . .
H43 H 1.0239 0.8320 1.0309 0.074 Uiso 1 1 calc R . .
C44 C 0.8664(9) 0.7750(4) 0.2605(8) 0.087(2) Uani 1 1 d . . .
H44 H 0.8219 0.7643 0.3240 0.105 Uiso 1 1 calc R . .
C45 C 1.1695(10) 0.6819(6) 0.6891(11) 0.113(3) Uani 1 1 d . . .
H45 H 1.0880 0.7084 0.6265 0.136 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cl1 0.238(4) 0.124(3) 0.294(5) -0.001(3) 0.210(4) -0.004(3)
Cl2 0.1076(16) 0.160(3) 0.1156(17) 0.0306(16) 0.0649(14) 0.0341(16)
Cl3 0.1242(19) 0.296(5) 0.0715(12) 0.017(2) 0.0523(13) 0.062(3)
Cl4 0.1245(19) 0.154(3) 0.126(2) -0.011(2) 0.0610(17) -0.016(2)
Cl5 0.141(2) 0.163(3) 0.179(3) 0.049(2) 0.109(2) 0.062(2)
Cl6 0.183(3) 0.115(2) 0.175(3) 0.022(2) 0.067(3) -0.007(2)
P1 0.0431(6) 0.0423(7) 0.0403(6) 0.0009(5) 0.0194(5) 0.0006(6)
O1 0.0557(19) 0.054(2) 0.0407(16) -0.0057(17) 0.0260(15) -0.0023(19)
O2 0.070(3) 0.064(3) 0.078(3) 0.031(2) 0.024(2) -0.014(2)
C1 0.055(3) 0.043(3) 0.052(3) -0.001(2) 0.029(2) 0.003(2)
C2 0.039(2) 0.063(4) 0.036(2) -0.004(2) 0.011(2) -0.008(2)
C3 0.042(2) 0.054(3) 0.035(2) 0.001(2) 0.012(2) -0.002(2)
C4 0.038(2) 0.048(3) 0.044(3) -0.003(2) 0.019(2) 0.010(2)
C5 0.041(2) 0.043(3) 0.049(3) 0.002(2) 0.018(2) 0.005(2)
C6 0.050(3) 0.034(3) 0.055(3) 0.001(2) 0.024(2) -0.002(2)
C7 0.061(3) 0.049(4) 0.052(3) 0.015(3) 0.024(3) 0.006(3)
C8 0.052(3) 0.052(4) 0.052(3) 0.017(3) 0.016(2) 0.003(3)
C9 0.077(4) 0.082(6) 0.078(5) 0.013(4) 0.040(4) -0.016(4)
C10 0.058(3) 0.049(4) 0.073(4) 0.009(3) 0.031(3) -0.004(3)
C11 0.051(3) 0.040(3) 0.066(4) 0.005(3) 0.024(3) 0.007(2)
C12 0.048(3) 0.041(3) 0.067(4) -0.005(3) 0.024(3) 0.000(2)
C13 0.048(3) 0.057(4) 0.079(4) -0.021(3) 0.021(3) 0.002(3)
C14 0.055(3) 0.038(4) 0.113(6) -0.014(4) 0.037(4) -0.002(3)
C15 0.063(4) 0.054(4) 0.097(5) -0.005(4) 0.039(4) -0.009(3)
C16 0.058(4) 0.073(5) 0.093(5) -0.025(4) 0.022(4) -0.003(3)
C17 0.067(4) 0.083(6) 0.075(5) -0.012(4) 0.012(4) -0.005(4)
C18 0.070(4) 0.078(5) 0.070(4) -0.026(4) 0.024(4) -0.016(4)
C19 0.063(3) 0.060(4) 0.061(4) -0.015(3) 0.023(3) -0.012(3)
C20 0.062(4) 0.052(4) 0.084(5) -0.026(3) 0.040(3) -0.016(3)
C21 0.095(5) 0.096(6) 0.092(6) -0.041(5) 0.061(5) -0.032(5)
C22 0.111(7) 0.117(8) 0.073(5) -0.028(5) 0.048(5) -0.043(6)
C23 0.115(7) 0.089(6) 0.068(5) -0.020(4) 0.028(5) -0.019(5)
C24 0.089(6) 0.128(8) 0.133(8) -0.057(7) 0.082(6) -0.025(6)
C25 0.071(5) 0.085(7) 0.160(9) -0.039(6) 0.066(6) -0.027(5)
C26 0.067(4) 0.069(5) 0.130(7) -0.030(5) 0.051(5) -0.007(4)
C27 0.059(4) 0.066(5) 0.094(5) -0.029(4) 0.037(4) -0.006(3)
C28 0.052(3) 0.041(3) 0.044(3) 0.002(2) 0.026(2) -0.004(2)
C29 0.045(3) 0.046(3) 0.044(3) 0.006(2) 0.016(2) 0.001(2)
C30 0.055(3) 0.045(4) 0.064(4) 0.004(3) 0.028(3) 0.003(3)
C31 0.054(3) 0.059(4) 0.083(4) 0.002(3) 0.036(3) 0.002(3)
C32 0.059(3) 0.052(3) 0.064(3) 0.002(3) 0.038(3) 0.009(3)
C33 0.053(3) 0.050(3) 0.055(3) -0.001(2) 0.029(3) 0.004(3)
C34 0.083(4) 0.065(5) 0.088(5) -0.014(4) 0.053(4) 0.004(4)
C35 0.043(3) 0.058(4) 0.048(3) 0.000(2) 0.010(2) 0.002(2)
C36 0.068(4) 0.096(6) 0.066(4) -0.027(4) 0.007(3) 0.004(4)
C37 0.074(4) 0.085(5) 0.058(4) 0.009(3) 0.031(3) 0.011(4)
C38 0.042(2) 0.058(4) 0.040(3) -0.002(2) 0.013(2) -0.001(2)
C39 0.053(3) 0.051(4) 0.066(4) -0.001(3) 0.029(3) 0.001(3)
C40 0.045(3) 0.066(4) 0.072(4) 0.000(3) 0.022(3) 0.000(3)
C41 0.044(3) 0.054(4) 0.088(5) 0.000(3) 0.021(3) -0.005(3)
C42 0.050(3) 0.058(4) 0.063(4) -0.021(3) 0.011(3) -0.010(3)
C43 0.053(3) 0.070(4) 0.052(3) -0.008(3) 0.015(3) 0.000(3)
C44 0.102(5) 0.106(7) 0.086(5) 0.027(4) 0.070(4) 0.014(5)
C45 0.091(6) 0.143(9) 0.110(7) 0.026(7) 0.049(6) 0.044(6)

_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C44 1.759(11) . ?
Cl2 C44 1.717(9) . ?
Cl3 C44 1.700(9) . ?
Cl4 C45 1.748(12) . ?
Cl5 C45 1.738(10) . ?
Cl6 C45 1.763(13) . ?
P1 O1 1.485(3) . ?
P1 C4 1.787(6) . ?
P1 C1 1.812(5) . ?
P1 C28 1.816(6) . ?
O2 C7 1.368(7) . ?
O2 C9 1.432(8) . ?
C1 C2 1.328(8) . ?
C1 C38 1.497(8) . ?
C2 C3 1.468(8) . ?
C2 H2 0.9500 . ?
C3 C8 1.387(8) . ?
C3 C4 1.394(7) . ?
C4 C5 1.390(7) . ?
C5 C6 1.399(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.403(8) . ?
C6 C11 1.489(8) . ?
C7 C8 1.381(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.479(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C15 1.385(9) . ?
C10 C11 1.393(8) . ?
C11 C12 1.409(8) . ?
C12 C13 1.413(8) . ?
C12 C19 1.481(9) . ?
C13 C14 1.390(11) . ?
C13 C16 1.505(10) . ?
C14 C15 1.375(11) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.506(12) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.483(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.377(10) . ?
C18 C23 1.457(12) . ?
C19 C20 1.437(9) . ?
C20 C27 1.388(10) . ?
C20 C21 1.421(10) . ?
C21 C22 1.406(13) . ?
C21 C24 1.446(11) . ?
C22 C23 1.345(12) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.341(14) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(13) . ?
C25 H25 0.9500 . ?
C26 C27 1.371(9) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.543(7) . ?
C28 C29 1.568(7) . ?
C28 H28 1.0000 . ?
C29 C35 1.535(8) . ?
C29 C30 1.544(8) . ?
C29 H29 1.0000 . ?
C30 C31 1.518(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.512(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C34 1.517(8) . ?
C32 C33 1.545(8) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.514(9) . ?
C35 C36 1.528(9) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C43 1.375(8) . ?
C38 C39 1.395(8) . ?
C39 C40 1.386(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.363(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.379(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.399(9) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 H44 1.0000 . ?
C45 H45 1.0000 . ?

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
O1 P1 C4 116.7(2) . . ?
O1 P1 C1 114.2(2) . . ?
C4 P1 C1 92.0(2) . . ?
O1 P1 C28 114.5(2) . . ?
C4 P1 C28 109.6(2) . . ?
C1 P1 C28 107.4(2) . . ?
C7 O2 C9 112.2(5) . . ?
C2 C1 C38 127.4(5) . . ?
C2 C1 P1 109.1(4) . . ?
C38 C1 P1 123.5(4) . . ?
C1 C2 C3 117.0(4) . . ?
C1 C2 H2 121.5 . . ?
C3 C2 H2 121.5 . . ?
C8 C3 C4 120.7(5) . . ?
C8 C3 C2 127.6(5) . . ?
C4 C3 C2 111.7(5) . . ?
C5 C4 C3 119.9(5) . . ?
C5 C4 P1 129.8(4) . . ?
C3 C4 P1 110.2(4) . . ?
C4 C5 C6 120.4(5) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C7 118.0(5) . . ?
C5 C6 C11 124.0(5) . . ?
C7 C6 C11 117.9(5) . . ?
O2 C7 C8 118.1(5) . . ?
O2 C7 C6 119.8(5) . . ?
C8 C7 C6 122.0(5) . . ?
C7 C8 C3 118.6(5) . . ?
C7 C8 H8 120.7 . . ?
C3 C8 H8 120.7 . . ?
O2 C9 C10 112.4(6) . . ?
O2 C9 H9A 109.1 . . ?
C10 C9 H9A 109.1 . . ?
O2 C9 H9B 109.1 . . ?
C10 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
C15 C10 C11 121.7(7) . . ?
C15 C10 C9 119.6(6) . . ?
C11 C10 C9 118.6(6) . . ?
C10 C11 C12 119.4(6) . . ?
C10 C11 C6 115.4(5) . . ?
C12 C11 C6 125.0(5) . . ?
C11 C12 C13 117.9(6) . . ?
C11 C12 C19 124.3(5) . . ?
C13 C12 C19 117.8(6) . . ?
C14 C13 C12 119.9(6) . . ?
C14 C13 C16 123.6(6) . . ?
C12 C13 C16 116.4(7) . . ?
C15 C14 C13 121.6(6) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C10 118.4(7) . . ?
C14 C15 H15 120.8 . . ?
C10 C15 H15 120.8 . . ?
C13 C16 C17 110.8(6) . . ?
C13 C16 H16A 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C18 C17 C16 109.2(7) . . ?
C18 C17 H17A 109.8 . . ?
C16 C17 H17A 109.8 . . ?
C18 C17 H17B 109.8 . . ?
C16 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?
C19 C18 C23 120.1(7) . . ?
C19 C18 C17 119.5(7) . . ?
C23 C18 C17 120.3(7) . . ?
C18 C19 C20 119.4(7) . . ?
C18 C19 C12 116.3(6) . . ?
C20 C19 C12 124.2(6) . . ?
C27 C20 C21 117.9(7) . . ?
C27 C20 C19 124.3(7) . . ?
C21 C20 C19 117.8(7) . . ?
C22 C21 C20 121.4(7) . . ?
C22 C21 C24 119.9(9) . . ?
C20 C21 C24 118.7(9) . . ?
C23 C22 C21 119.9(9) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C18 120.3(8) . . ?
C22 C23 H23 119.9 . . ?
C18 C23 H23 119.9 . . ?
C25 C24 C21 119.3(9) . . ?
C25 C24 H24 120.3 . . ?
C21 C24 H24 120.3 . . ?
C24 C25 C26 122.4(8) . . ?
C24 C25 H25 118.8 . . ?
C26 C25 H25 118.8 . . ?
C27 C26 C25 118.9(9) . . ?
C27 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
C26 C27 C20 122.6(8) . . ?
C26 C27 H27 118.7 . . ?
C20 C27 H27 118.7 . . ?
C33 C28 C29 109.6(4) . . ?
C33 C28 P1 110.7(4) . . ?
C29 C28 P1 113.8(4) . . ?
C33 C28 H28 107.5 . . ?
C29 C28 H28 107.5 . . ?
P1 C28 H28 107.5 . . ?
C35 C29 C30 112.4(4) . . ?
C35 C29 C28 115.3(4) . . ?
C30 C29 C28 108.5(5) . . ?
C35 C29 H29 106.7 . . ?
C30 C29 H29 106.7 . . ?
C28 C29 H29 106.7 . . ?
C31 C30 C29 111.9(5) . . ?
C31 C30 H30A 109.2 . . ?
C29 C30 H30A 109.2 . . ?
C31 C30 H30B 109.2 . . ?
C29 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C32 C31 C30 111.3(5) . . ?
C32 C31 H31A 109.4 . . ?
C30 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
C30 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C31 C32 C34 113.7(5) . . ?
C31 C32 C33 109.5(5) . . ?
C34 C32 C33 110.5(5) . . ?
C31 C32 H32 107.6 . . ?
C34 C32 H32 107.6 . . ?
C33 C32 H32 107.6 . . ?
C28 C33 C32 112.3(5) . . ?
C28 C33 H33A 109.1 . . ?
C32 C33 H33A 109.1 . . ?
C28 C33 H33B 109.1 . . ?
C32 C33 H33B 109.1 . . ?
H33A C33 H33B 107.9 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C37 C35 C36 112.3(6) . . ?
C37 C35 C29 113.2(5) . . ?
C36 C35 C29 111.3(5) . . ?
C37 C35 H35 106.5 . . ?
C36 C35 H35 106.5 . . ?
C29 C35 H35 106.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C43 C38 C39 120.2(6) . . ?
C43 C38 C1 120.8(5) . . ?
C39 C38 C1 119.0(5) . . ?
C40 C39 C38 119.4(6) . . ?
C40 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C41 C40 C39 120.5(7) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C40 C41 C42 120.5(6) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C41 C42 C43 119.9(6) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C38 C43 C42 119.5(6) . . ?
C38 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
Cl3 C44 Cl2 110.0(5) . . ?
Cl3 C44 Cl1 112.1(5) . . ?
Cl2 C44 Cl1 108.7(5) . . ?
Cl3 C44 H44 108.7 . . ?
Cl2 C44 H44 108.7 . . ?
Cl1 C44 H44 108.7 . . ?
Cl5 C45 Cl4 109.2(7) . . ?
Cl5 C45 Cl6 109.0(6) . . ?
Cl4 C45 Cl6 107.6(6) . . ?
Cl5 C45 H45 110.3 . . ?
Cl4 C45 H45 110.3 . . ?
Cl6 C45 H45 110.3 . . ?

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
O1 P1 C1 C2 -121.0(4) . . . . ?
C4 P1 C1 C2 -0.5(4) . . . . ?
C28 P1 C1 C2 110.8(4) . . . . ?
O1 P1 C1 C38 61.2(5) . . . . ?
C4 P1 C1 C38 -178.3(5) . . . . ?
C28 P1 C1 C38 -67.0(5) . . . . ?
C38 C1 C2 C3 177.2(5) . . . . ?
P1 C1 C2 C3 -0.5(6) . . . . ?
C1 C2 C3 C8 -178.7(6) . . . . ?
C1 C2 C3 C4 1.6(7) . . . . ?
C8 C3 C4 C5 1.4(8) . . . . ?
C2 C3 C4 C5 -178.9(5) . . . . ?
C8 C3 C4 P1 178.5(4) . . . . ?
C2 C3 C4 P1 -1.8(5) . . . . ?
O1 P1 C4 C5 -63.4(5) . . . . ?
C1 P1 C4 C5 178.1(5) . . . . ?
C28 P1 C4 C5 68.8(5) . . . . ?
O1 P1 C4 C3 119.8(4) . . . . ?
C1 P1 C4 C3 1.3(4) . . . . ?
C28 P1 C4 C3 -107.9(4) . . . . ?
C3 C4 C5 C6 -2.3(7) . . . . ?
P1 C4 C5 C6 -178.8(4) . . . . ?
C4 C5 C6 C7 4.8(8) . . . . ?
C4 C5 C6 C11 -179.0(5) . . . . ?
C9 O2 C7 C8 143.2(6) . . . . ?
C9 O2 C7 C6 -39.0(8) . . . . ?
C5 C6 C7 O2 175.8(5) . . . . ?
C11 C6 C7 O2 -0.7(8) . . . . ?
C5 C6 C7 C8 -6.5(9) . . . . ?
C11 C6 C7 C8 177.0(6) . . . . ?
O2 C7 C8 C3 -176.7(5) . . . . ?
C6 C7 C8 C3 5.6(9) . . . . ?
C4 C3 C8 C7 -2.9(9) . . . . ?
C2 C3 C8 C7 177.4(5) . . . . ?
C7 O2 C9 C10 55.0(8) . . . . ?
O2 C9 C10 C15 151.6(6) . . . . ?
O2 C9 C10 C11 -32.4(9) . . . . ?
C15 C10 C11 C12 -5.5(9) . . . . ?
C9 C10 C11 C12 178.7(6) . . . . ?
C15 C10 C11 C6 169.8(6) . . . . ?
C9 C10 C11 C6 -6.0(9) . . . . ?
C5 C6 C11 C10 -152.6(6) . . . . ?
C7 C6 C11 C10 23.7(8) . . . . ?
C5 C6 C11 C12 22.4(9) . . . . ?
C7 C6 C11 C12 -161.3(6) . . . . ?
C10 C11 C12 C13 11.8(9) . . . . ?
C6 C11 C12 C13 -163.0(6) . . . . ?
C10 C11 C12 C19 -167.0(6) . . . . ?
C6 C11 C12 C19 18.2(9) . . . . ?
C11 C12 C13 C14 -9.1(9) . . . . ?
C19 C12 C13 C14 169.8(6) . . . . ?
C11 C12 C13 C16 166.1(6) . . . . ?
C19 C12 C13 C16 -14.9(9) . . . . ?
C12 C13 C14 C15 -0.2(10) . . . . ?
C16 C13 C14 C15 -175.1(7) . . . . ?
C13 C14 C15 C10 6.8(10) . . . . ?
C11 C10 C15 C14 -3.9(10) . . . . ?
C9 C10 C15 C14 171.9(7) . . . . ?
C14 C13 C16 C17 143.5(7) . . . . ?
C12 C13 C16 C17 -31.6(9) . . . . ?
C13 C16 C17 C18 56.8(9) . . . . ?
C16 C17 C18 C19 -37.5(10) . . . . ?
C16 C17 C18 C23 139.1(8) . . . . ?
C23 C18 C19 C20 -9.6(11) . . . . ?
C17 C18 C19 C20 167.0(7) . . . . ?
C23 C18 C19 C12 175.0(7) . . . . ?
C17 C18 C19 C12 -8.5(10) . . . . ?
C11 C12 C19 C18 -144.3(7) . . . . ?
C13 C12 C19 C18 36.9(9) . . . . ?
C11 C12 C19 C20 40.5(10) . . . . ?
C13 C12 C19 C20 -138.3(6) . . . . ?
C18 C19 C20 C27 -167.7(7) . . . . ?
C12 C19 C20 C27 7.4(10) . . . . ?
C18 C19 C20 C21 10.4(10) . . . . ?
C12 C19 C20 C21 -174.5(6) . . . . ?
C27 C20 C21 C22 175.4(7) . . . . ?
C19 C20 C21 C22 -2.8(11) . . . . ?
C27 C20 C21 C24 -3.3(10) . . . . ?
C19 C20 C21 C24 178.5(7) . . . . ?
C20 C21 C22 C23 -5.8(13) . . . . ?
C24 C21 C22 C23 172.9(8) . . . . ?
C21 C22 C23 C18 6.8(13) . . . . ?
C19 C18 C23 C22 0.9(13) . . . . ?
C17 C18 C23 C22 -175.6(8) . . . . ?
C22 C21 C24 C25 -178.3(9) . . . . ?
C20 C21 C24 C25 0.4(13) . . . . ?
C21 C24 C25 C26 4.3(15) . . . . ?
C24 C25 C26 C27 -5.9(14) . . . . ?
C25 C26 C27 C20 2.7(12) . . . . ?
C21 C20 C27 C26 1.8(10) . . . . ?
C19 C20 C27 C26 179.9(6) . . . . ?
O1 P1 C28 C33 -162.2(3) . . . . ?
C4 P1 C28 C33 64.4(4) . . . . ?
C1 P1 C28 C33 -34.2(4) . . . . ?
O1 P1 C28 C29 73.8(4) . . . . ?
C4 P1 C28 C29 -59.5(4) . . . . ?
C1 P1 C28 C29 -158.2(4) . . . . ?
C33 C28 C29 C35 -176.9(5) . . . . ?
P1 C28 C29 C35 -52.4(6) . . . . ?
C33 C28 C29 C30 56.1(6) . . . . ?
P1 C28 C29 C30 -179.4(4) . . . . ?
C35 C29 C30 C31 173.3(5) . . . . ?
C28 C29 C30 C31 -58.1(6) . . . . ?
C29 C30 C31 C32 59.5(7) . . . . ?
C30 C31 C32 C34 179.1(5) . . . . ?
C30 C31 C32 C33 -56.8(7) . . . . ?
C29 C28 C33 C32 -57.0(6) . . . . ?
P1 C28 C33 C32 176.6(4) . . . . ?
C31 C32 C33 C28 56.8(6) . . . . ?
C34 C32 C33 C28 -177.3(5) . . . . ?
C30 C29 C35 C37 59.7(6) . . . . ?
C28 C29 C35 C37 -65.3(6) . . . . ?
C30 C29 C35 C36 -67.9(7) . . . . ?
C28 C29 C35 C36 167.1(5) . . . . ?
C2 C1 C38 C43 -32.0(9) . . . . ?
P1 C1 C38 C43 145.3(5) . . . . ?
C2 C1 C38 C39 148.5(6) . . . . ?
P1 C1 C38 C39 -34.1(7) . . . . ?
C43 C38 C39 C40 0.9(9) . . . . ?
C1 C38 C39 C40 -179.7(5) . . . . ?
C38 C39 C40 C41 0.5(9) . . . . ?
C39 C40 C41 C42 -1.6(10) . . . . ?
C40 C41 C42 C43 1.2(10) . . . . ?
C39 C38 C43 C42 -1.3(9) . . . . ?
C1 C38 C43 C42 179.3(5) . . . . ?
C41 C42 C43 C38 0.3(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        68.25
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.070

#===END

_database_code_depnum_ccdc_archive 'CCDC 960386'