# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2853f
_database_code_depnum_ccdc_archive 'CCDC 1035983'
_audit_update_record             
;
2014-11-25 deposited with the CCDC.
2015-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H19 F2 O6 P W, 0.5(C2 H2 Cl6)'
_chemical_formula_sum            'C32 H20 Cl3 F2 O6 P W'
_chemical_formula_weight         859.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9709(8)
_cell_length_b                   10.8286(7)
_cell_length_c                   16.0930(15)
_cell_angle_alpha                99.983(3)
_cell_angle_beta                 98.899(3)
_cell_angle_gamma                109.619(2)
_cell_volume                     1568.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9956
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      29.04

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             836
_exptl_absorpt_coefficient_mu    4.044
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.4081
_exptl_absorpt_correction_T_max  0.6879
_exptl_absorpt_process_details   
;
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_detector_area_resol_mean 9
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15563
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.64
_diffrn_reflns_theta_max         27.00
_reflns_number_total             6741
_reflns_number_gt                5856
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'

_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)+(0.0061P)²+3.2268P] 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_number_reflns         6741
_refine_ls_number_parameters     443
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0260
_refine_ls_wR_factor_ref         0.0563
_refine_ls_wR_factor_gt          0.0524
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4819(4) -0.0045(3) 0.19618(18) 0.0183(7) Uani 1 1 d . . .
H1A H 0.5510 -0.0480 0.1796 0.022 Uiso 1 1 calc R . .
C2 C 0.3630(4) -0.0163(3) 0.12285(19) 0.0194(7) Uani 1 1 d . . .
C3 C 0.2213(4) -0.1100(3) 0.1053(2) 0.0235(7) Uani 1 1 d . . .
C4 C 0.1149(4) -0.1255(4) 0.0341(2) 0.0284(8) Uani 1 1 d . . .
H4A H 0.0188 -0.1905 0.0247 0.034 Uiso 1 1 calc R . .
C5 C 0.1502(4) -0.0455(4) -0.0231(2) 0.0325(9) Uani 1 1 d . . .
H5A H 0.0774 -0.0550 -0.0720 0.039 Uiso 1 1 calc R . .
C6 C 0.2908(4) 0.0489(4) -0.0102(2) 0.0266(8) Uani 1 1 d . . .
H6A H 0.3160 0.1036 -0.0499 0.032 Uiso 1 1 calc R . .
C7 C 0.3926(4) 0.0604(3) 0.0624(2) 0.0228(7) Uani 1 1 d . . .
C8 C 0.7461(3) 0.1343(3) 0.33698(18) 0.0155(6) Uani 1 1 d . . .
C9 C 0.7664(4) 0.0036(3) 0.29644(19) 0.0175(7) Uani 1 1 d . . .
C10 C 0.8712(4) 0.0041(4) 0.2484(2) 0.0227(7) Uani 1 1 d . . .
H10A H 0.9301 0.0864 0.2376 0.027 Uiso 1 1 calc R . .
C11 C 0.8902(4) -0.1161(4) 0.2159(2) 0.0284(8) Uani 1 1 d . . .
H11A H 0.9615 -0.1147 0.1827 0.034 Uiso 1 1 calc R . .
C12 C 0.8073(4) -0.2359(4) 0.2313(2) 0.0303(9) Uani 1 1 d . . .
H12A H 0.8201 -0.3173 0.2087 0.036 Uiso 1 1 calc R . .
C13 C 0.7040(4) -0.2364(4) 0.2807(2) 0.0278(8) Uani 1 1 d . . .
H13A H 0.6457 -0.3187 0.2917 0.033 Uiso 1 1 calc R . .
C14 C 0.6855(4) -0.1178(3) 0.3139(2) 0.0227(7) Uani 1 1 d . . .
H14A H 0.6170 -0.1193 0.3490 0.027 Uiso 1 1 calc R . .
C15 C 0.7728(4) 0.1446(3) 0.43541(19) 0.0174(7) Uani 1 1 d . . .
C16 C 0.6690(4) 0.1430(3) 0.4832(2) 0.0207(7) Uani 1 1 d . . .
H16A H 0.5768 0.1418 0.4558 0.025 Uiso 1 1 calc R . .
C17 C 0.6967(4) 0.1432(3) 0.5711(2) 0.0244(7) Uani 1 1 d . . .
H17A H 0.6244 0.1437 0.6031 0.029 Uiso 1 1 calc R . .
C18 C 0.8286(4) 0.1426(3) 0.6113(2) 0.0277(8) Uani 1 1 d . . .
H18A H 0.8472 0.1411 0.6708 0.033 Uiso 1 1 calc R . .
C19 C 0.9345(5) 0.1442(4) 0.5641(2) 0.0315(9) Uani 1 1 d . . .
H19A H 1.0262 0.1446 0.5916 0.038 Uiso 1 1 calc R . .
C20 C 0.9068(4) 0.1451(4) 0.4770(2) 0.0247(8) Uani 1 1 d . . .
H20A H 0.9799 0.1461 0.4453 0.030 Uiso 1 1 calc R . .
C21 C 0.8436(3) 0.2603(3) 0.3131(2) 0.0174(6) Uani 1 1 d . . .
C22 C 0.8302(4) 0.2643(4) 0.2254(2) 0.0229(7) Uani 1 1 d . . .
H22A H 0.7634 0.1881 0.1818 0.028 Uiso 1 1 calc R . .
C23 C 0.9132(4) 0.3783(4) 0.2017(2) 0.0326(9) Uani 1 1 d . . .
H23A H 0.9040 0.3791 0.1421 0.039 Uiso 1 1 calc R . .
C24 C 1.0096(4) 0.4909(4) 0.2646(3) 0.0353(9) Uani 1 1 d . . .
H24A H 1.0658 0.5692 0.2485 0.042 Uiso 1 1 calc R . .
C25 C 1.0234(4) 0.4887(4) 0.3508(3) 0.0318(8) Uani 1 1 d . . .
H25A H 1.0898 0.5657 0.3940 0.038 Uiso 1 1 calc R . .
C26 C 0.9413(4) 0.3750(3) 0.3750(2) 0.0226(7) Uani 1 1 d . . .
H26A H 0.9518 0.3753 0.4348 0.027 Uiso 1 1 calc R . .
C27 C 0.4128(4) 0.4833(4) 0.3490(3) 0.0367(10) Uani 1 1 d . . .
C28 C 0.5676(4) 0.3969(3) 0.2292(2) 0.0247(8) Uani 1 1 d . . .
C29 C 0.6613(4) 0.4428(4) 0.4184(2) 0.0316(9) Uani 1 1 d . . .
C30 C 0.3738(4) 0.2489(4) 0.4164(3) 0.0337(9) Uani 1 1 d . . .
C31 C 0.2830(4) 0.2235(4) 0.2340(2) 0.0265(8) Uani 1 1 d . . .
O1 O 0.4389(2) -0.0252(2) 0.27762(13) 0.0208(5) Uani 1 1 d . . .
O2 O 0.3833(3) 0.5749(3) 0.3639(2) 0.0582(10) Uani 1 1 d . . .
O3 O 0.6131(3) 0.4383(3) 0.17447(17) 0.0314(6) Uani 1 1 d . . .
O4 O 0.7564(3) 0.5162(3) 0.47193(17) 0.0480(8) Uani 1 1 d . . .
O5 O 0.3158(4) 0.2102(3) 0.4678(2) 0.0532(8) Uani 1 1 d . . .
O6 O 0.1732(3) 0.1736(3) 0.18516(17) 0.0369(7) Uani 1 1 d . . .
F1 F 0.1851(2) -0.1901(2) 0.16070(13) 0.0302(5) Uani 1 1 d . . .
F2 F 0.5310(2) 0.1508(2) 0.07512(12) 0.0294(5) Uani 1 1 d . . .
P P 0.55704(9) 0.13175(8) 0.29165(5) 0.01613(17) Uani 1 1 d . . .
W W 0.475882(16) 0.323938(14) 0.323937(9) 0.02333(5) Uani 1 1 d . . .
C32 C 0.3678(9) 0.5312(7) 0.0773(5) 0.0285(16) Uani 0.50 1 d P A -1
H32 H 0.4727 0.5531 0.1048 0.034 Uiso 0.50 1 calc PR A -1
Cl1 Cl 0.2741(3) 0.5227(3) 0.16077(16) 0.0619(7) Uani 0.50 1 d P A -1
Cl2 Cl 0.3052(11) 0.3743(12) 0.0149(8) 0.060(2) Uani 0.50 1 d P A -1
Cl3 Cl 0.3627(3) 0.6651(2) 0.03136(13) 0.0435(5) Uani 0.50 1 d P A -1
C32S C 0.2881(9) 0.5351(8) 0.0235(5) 0.0331(18) Uani 0.50 1 d P B -2
H32S H 0.3210 0.5813 -0.0225 0.040 Uiso 0.50 1 calc PR B -2
Cl1S Cl 0.2932(9) 0.3790(10) -0.0025(7) 0.058(2) Uani 0.50 1 d P B -2
Cl2S Cl 0.1038(2) 0.5146(2) 0.01613(13) 0.0394(5) Uani 0.50 1 d P B -2
Cl3S Cl 0.3997(3) 0.6410(2) 0.12388(14) 0.0481(6) Uani 0.50 1 d P B -2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.471(4) . ?
C1 C2 1.492(4) . ?
C1 P 1.793(3) . ?
C1 H1A 1.0000 . ?
C2 C3 1.386(5) . ?
C2 C7 1.389(5) . ?
C3 F1 1.355(4) . ?
C3 C4 1.379(5) . ?
C4 C5 1.376(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.389(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.382(4) . ?
C6 H6A 0.9500 . ?
C7 F2 1.356(4) . ?
C8 C21 1.537(4) . ?
C8 C15 1.543(4) . ?
C8 C9 1.543(4) . ?
C8 P 1.902(3) . ?
C9 C10 1.392(5) . ?
C9 C14 1.395(5) . ?
C10 C11 1.402(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.372(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.394(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.385(5) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 C16 1.379(5) . ?
C15 C20 1.396(5) . ?
C16 C17 1.399(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.376(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.390(5) . ?
C18 H18A 0.9500 . ?
C19 C20 1.390(5) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C26 1.394(4) . ?
C21 C22 1.407(4) . ?
C22 C23 1.389(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.386(6) . ?
C23 H23A 0.9500 . ?
C24 C25 1.377(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.389(5) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 O2 1.125(5) . ?
C27 W 2.025(4) . ?
C28 O3 1.143(4) . ?
C28 W 2.037(4) . ?
C29 O4 1.130(4) . ?
C29 W 2.059(4) . ?
C30 O5 1.140(5) . ?
C30 W 2.059(4) . ?
C31 O6 1.139(4) . ?
C31 W 2.041(4) . ?
O1 P 1.663(2) . ?
P W 2.4783(8) . ?
C32 Cl2 1.670(14) . ?
C32 Cl1 1.749(7) . ?
C32 Cl3 1.749(7) . ?
C32 H32 1.0000 . ?
C32S Cl1S 1.689(13) . ?
C32S Cl2S 1.757(8) . ?
C32S Cl3S 1.763(7) . ?
C32S H32S 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 C1 C2 116.3(3) . . ?
O1 C1 P 60.34(13) . . ?
C2 C1 P 124.6(2) . . ?
O1 C1 H1A 114.8 . . ?
C2 C1 H1A 114.8 . . ?
P C1 H1A 114.8 . . ?
C3 C2 C7 115.2(3) . . ?
C3 C2 C1 123.8(3) . . ?
C7 C2 C1 120.7(3) . . ?
F1 C3 C4 118.3(3) . . ?
F1 C3 C2 118.5(3) . . ?
C4 C3 C2 123.2(3) . . ?
C5 C4 C3 119.0(3) . . ?
C5 C4 H4A 120.5 . . ?
C3 C4 H4A 120.5 . . ?
C4 C5 C6 120.9(3) . . ?
C4 C5 H5A 119.6 . . ?
C6 C5 H5A 119.6 . . ?
C7 C6 C5 117.6(3) . . ?
C7 C6 H6A 121.2 . . ?
C5 C6 H6A 121.2 . . ?
F2 C7 C6 118.2(3) . . ?
F2 C7 C2 117.6(3) . . ?
C6 C7 C2 124.1(3) . . ?
C21 C8 C15 113.5(2) . . ?
C21 C8 C9 113.4(3) . . ?
C15 C8 C9 105.6(2) . . ?
C21 C8 P 100.8(2) . . ?
C15 C8 P 111.5(2) . . ?
C9 C8 P 112.2(2) . . ?
C10 C9 C14 118.4(3) . . ?
C10 C9 C8 122.2(3) . . ?
C14 C9 C8 119.2(3) . . ?
C9 C10 C11 120.3(3) . . ?
C9 C10 H10A 119.8 . . ?
C11 C10 H10A 119.8 . . ?
C12 C11 C10 120.9(3) . . ?
C12 C11 H11A 119.5 . . ?
C10 C11 H11A 119.5 . . ?
C11 C12 C13 118.9(3) . . ?
C11 C12 H12A 120.5 . . ?
C13 C12 H12A 120.5 . . ?
C14 C13 C12 120.6(3) . . ?
C14 C13 H13A 119.7 . . ?
C12 C13 H13A 119.7 . . ?
C13 C14 C9 120.8(3) . . ?
C13 C14 H14A 119.6 . . ?
C9 C14 H14A 119.6 . . ?
C16 C15 C20 118.2(3) . . ?
C16 C15 C8 124.1(3) . . ?
C20 C15 C8 117.5(3) . . ?
C15 C16 C17 121.3(3) . . ?
C15 C16 H16A 119.4 . . ?
C17 C16 H16A 119.4 . . ?
C18 C17 C16 120.1(3) . . ?
C18 C17 H17A 119.9 . . ?
C16 C17 H17A 119.9 . . ?
C17 C18 C19 119.3(3) . . ?
C17 C18 H18A 120.3 . . ?
C19 C18 H18A 120.3 . . ?
C20 C19 C18 120.3(3) . . ?
C20 C19 H19A 119.9 . . ?
C18 C19 H19A 119.9 . . ?
C19 C20 C15 120.8(3) . . ?
C19 C20 H20A 119.6 . . ?
C15 C20 H20A 119.6 . . ?
C26 C21 C22 117.7(3) . . ?
C26 C21 C8 122.8(3) . . ?
C22 C21 C8 119.4(3) . . ?
C23 C22 C21 120.9(3) . . ?
C23 C22 H22A 119.6 . . ?
C21 C22 H22A 119.6 . . ?
C24 C23 C22 120.2(3) . . ?
C24 C23 H23A 119.9 . . ?
C22 C23 H23A 119.9 . . ?
C25 C24 C23 119.6(3) . . ?
C25 C24 H24A 120.2 . . ?
C23 C24 H24A 120.2 . . ?
C24 C25 C26 120.6(4) . . ?
C24 C25 H25A 119.7 . . ?
C26 C25 H25A 119.7 . . ?
C25 C26 C21 121.0(3) . . ?
C25 C26 H26A 119.5 . . ?
C21 C26 H26A 119.5 . . ?
O2 C27 W 177.3(3) . . ?
O3 C28 W 176.9(3) . . ?
O4 C29 W 173.5(3) . . ?
O5 C30 W 178.1(3) . . ?
O6 C31 W 176.1(3) . . ?
C1 O1 P 69.47(15) . . ?
O1 P C1 50.19(13) . . ?
O1 P C8 107.12(13) . . ?
C1 P C8 105.44(14) . . ?
O1 P W 119.63(9) . . ?
C1 P W 125.55(11) . . ?
C8 P W 125.30(10) . . ?
C27 W C28 89.93(15) . . ?
C27 W C31 88.30(14) . . ?
C28 W C31 88.69(14) . . ?
C27 W C29 85.04(15) . . ?
C28 W C29 91.96(15) . . ?
C31 W C29 173.31(14) . . ?
C27 W C30 88.94(16) . . ?
C28 W C30 177.35(15) . . ?
C31 W C30 88.89(15) . . ?
C29 W C30 90.32(15) . . ?
C27 W P 178.75(13) . . ?
C28 W P 88.89(9) . . ?
C31 W P 92.08(9) . . ?
C29 W P 94.59(10) . . ?
C30 W P 92.26(11) . . ?
Cl2 C32 Cl1 105.9(6) . . ?
Cl2 C32 Cl3 120.0(6) . . ?
Cl1 C32 Cl3 110.5(4) . . ?
Cl2 C32 H32 106.6 . . ?
Cl1 C32 H32 106.6 . . ?
Cl3 C32 H32 106.6 . . ?
Cl1S C32S Cl2S 107.2(5) . . ?
Cl1S C32S Cl3S 116.5(6) . . ?
Cl2S C32S Cl3S 111.5(4) . . ?
Cl1S C32S H32S 107.1 . . ?
Cl2S C32S H32S 107.1 . . ?
Cl3S C32S H32S 107.1 . . ?

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 C1 C2 C3 -37.8(4) . . . . ?
P C1 C2 C3 -108.5(3) . . . . ?
O1 C1 C2 C7 148.0(3) . . . . ?
P C1 C2 C7 77.2(4) . . . . ?
C7 C2 C3 F1 178.9(3) . . . . ?
C1 C2 C3 F1 4.4(5) . . . . ?
C7 C2 C3 C4 -1.2(5) . . . . ?
C1 C2 C3 C4 -175.7(3) . . . . ?
F1 C3 C4 C5 -179.6(3) . . . . ?
C2 C3 C4 C5 0.5(5) . . . . ?
C3 C4 C5 C6 0.6(5) . . . . ?
C4 C5 C6 C7 -0.8(5) . . . . ?
C5 C6 C7 F2 179.0(3) . . . . ?
C5 C6 C7 C2 0.1(5) . . . . ?
C3 C2 C7 F2 -178.0(3) . . . . ?
C1 C2 C7 F2 -3.3(4) . . . . ?
C3 C2 C7 C6 0.9(5) . . . . ?
C1 C2 C7 C6 175.6(3) . . . . ?
C21 C8 C9 C10 4.4(4) . . . . ?
C15 C8 C9 C10 -120.5(3) . . . . ?
P C8 C9 C10 117.9(3) . . . . ?
C21 C8 C9 C14 179.2(3) . . . . ?
C15 C8 C9 C14 54.3(4) . . . . ?
P C8 C9 C14 -67.3(3) . . . . ?
C14 C9 C10 C11 2.4(5) . . . . ?
C8 C9 C10 C11 177.2(3) . . . . ?
C9 C10 C11 C12 -0.6(5) . . . . ?
C10 C11 C12 C13 -0.6(5) . . . . ?
C11 C12 C13 C14 -0.2(5) . . . . ?
C12 C13 C14 C9 2.0(5) . . . . ?
C10 C9 C14 C13 -3.1(5) . . . . ?
C8 C9 C14 C13 -178.1(3) . . . . ?
C21 C8 C15 C16 117.1(3) . . . . ?
C9 C8 C15 C16 -118.0(3) . . . . ?
P C8 C15 C16 4.0(4) . . . . ?
C21 C8 C15 C20 -68.1(4) . . . . ?
C9 C8 C15 C20 56.8(4) . . . . ?
P C8 C15 C20 178.9(2) . . . . ?
C20 C15 C16 C17 0.6(5) . . . . ?
C8 C15 C16 C17 175.4(3) . . . . ?
C15 C16 C17 C18 -1.1(5) . . . . ?
C16 C17 C18 C19 1.1(5) . . . . ?
C17 C18 C19 C20 -0.6(5) . . . . ?
C18 C19 C20 C15 0.0(5) . . . . ?
C16 C15 C20 C19 -0.1(5) . . . . ?
C8 C15 C20 C19 -175.2(3) . . . . ?
C15 C8 C21 C26 -3.0(4) . . . . ?
C9 C8 C21 C26 -123.5(3) . . . . ?
P C8 C21 C26 116.3(3) . . . . ?
C15 C8 C21 C22 -179.9(3) . . . . ?
C9 C8 C21 C22 59.6(4) . . . . ?
P C8 C21 C22 -60.6(3) . . . . ?
C26 C21 C22 C23 0.9(5) . . . . ?
C8 C21 C22 C23 177.9(3) . . . . ?
C21 C22 C23 C24 -0.9(5) . . . . ?
C22 C23 C24 C25 0.6(6) . . . . ?
C23 C24 C25 C26 -0.3(6) . . . . ?
C24 C25 C26 C21 0.3(6) . . . . ?
C22 C21 C26 C25 -0.6(5) . . . . ?
C8 C21 C26 C25 -177.5(3) . . . . ?
C2 C1 O1 P -116.5(3) . . . . ?
C1 O1 P C8 -96.08(18) . . . . ?
C1 O1 P W 113.37(15) . . . . ?
C2 C1 P O1 103.1(3) . . . . ?
O1 C1 P C8 99.63(17) . . . . ?
C2 C1 P C8 -157.2(3) . . . . ?
O1 C1 P W -101.28(15) . . . . ?
C2 C1 P W 1.9(3) . . . . ?
C21 C8 P O1 158.80(17) . . . . ?
C15 C8 P O1 -80.4(2) . . . . ?
C9 C8 P O1 37.8(2) . . . . ?
C21 C8 P C1 106.4(2) . . . . ?
C15 C8 P C1 -132.8(2) . . . . ?
C9 C8 P C1 -14.6(3) . . . . ?
C21 C8 P W -52.8(2) . . . . ?
C15 C8 P W 68.0(2) . . . . ?
C9 C8 P W -173.81(16) . . . . ?
O2 C27 W C28 -64(9) . . . . ?
O2 C27 W C31 -153(9) . . . . ?
O2 C27 W C29 28(9) . . . . ?
O2 C27 W C30 118(9) . . . . ?
O2 C27 W P -45(13) . . . . ?
O3 C28 W C27 -52(5) . . . . ?
O3 C28 W C31 37(5) . . . . ?
O3 C28 W C29 -137(5) . . . . ?
O3 C28 W C30 13(7) . . . . ?
O3 C28 W P 129(5) . . . . ?
O6 C31 W C27 -4(5) . . . . ?
O6 C31 W C28 -94(5) . . . . ?
O6 C31 W C29 2(6) . . . . ?
O6 C31 W C30 85(5) . . . . ?
O6 C31 W P 178(100) . . . . ?
O4 C29 W C27 9(3) . . . . ?
O4 C29 W C28 99(3) . . . . ?
O4 C29 W C31 4(4) . . . . ?
O4 C29 W C30 -80(3) . . . . ?
O4 C29 W P -172(3) . . . . ?
O5 C30 W C27 7(11) . . . . ?
O5 C30 W C28 -57(12) . . . . ?
O5 C30 W C31 -81(11) . . . . ?
O5 C30 W C29 92(11) . . . . ?
O5 C30 W P -173(11) . . . . ?
O1 P W C27 -150(5) . . . . ?
C1 P W C27 -90(5) . . . . ?
C8 P W C27 65(5) . . . . ?
O1 P W C28 -131.16(13) . . . . ?
C1 P W C28 -71.07(17) . . . . ?
C8 P W C28 84.00(15) . . . . ?
O1 P W C31 -42.51(14) . . . . ?
C1 P W C31 17.57(17) . . . . ?
C8 P W C31 172.64(16) . . . . ?
O1 P W C29 136.96(14) . . . . ?
C1 P W C29 -162.96(18) . . . . ?
C8 P W C29 -7.88(17) . . . . ?
O1 P W C30 46.46(14) . . . . ?
C1 P W C30 106.54(17) . . . . ?
C8 P W C30 -98.39(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         1.517
_refine_diff_density_min         -1.735
_refine_diff_density_rms         0.114
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3140
_database_code_depnum_ccdc_archive 'CCDC 1035984'
_audit_update_record             
;
2014-11-25 deposited with the CCDC.
2015-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H18 F3 O6 P W'
_chemical_formula_sum            'C31 H18 F3 O6 P W'
_chemical_formula_weight         758.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6618(3)
_cell_length_b                   16.0963(4)
_cell_length_c                   16.5683(5)
_cell_angle_alpha                76.9465(16)
_cell_angle_beta                 87.9808(16)
_cell_angle_gamma                86.8159(16)
_cell_volume                     2764.88(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9756
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      29.13

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.84
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1472
_exptl_absorpt_coefficient_mu    4.301
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.1228
_exptl_absorpt_correction_T_max  0.5115
_exptl_absorpt_process_details   
;
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_detector_area_resol_mean 9
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31025
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.56
_diffrn_reflns_theta_max         26.00
_reflns_number_total             10799
_reflns_number_gt                8776
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'

_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)+(0.0487P)²+0.0000P] 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_number_reflns         10799
_refine_ls_number_parameters     757
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.0898
_refine_ls_wR_factor_gt          0.0852
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.014
_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
C1 C 0.7582(4) 0.7582(3) 0.6258(3) 0.0194(10) Uani 1 1 d . . .
H1A H 0.7313 0.7074 0.6684 0.023 Uiso 1 1 calc R . .
C2 C 0.8848(4) 0.7875(3) 0.6370(3) 0.0202(10) Uani 1 1 d . . .
C3 C 0.9041(4) 0.8552(3) 0.6736(3) 0.0228(11) Uani 1 1 d . . .
C4 C 1.0211(5) 0.8808(3) 0.6880(3) 0.0267(12) Uani 1 1 d . . .
H4A H 1.0304 0.9275 0.7133 0.032 Uiso 1 1 calc R . .
C5 C 1.1232(4) 0.8358(3) 0.6643(3) 0.0232(11) Uani 1 1 d . . .
C6 C 1.1138(4) 0.7678(3) 0.6280(3) 0.0232(11) Uani 1 1 d . . .
H6A H 1.1861 0.7373 0.6123 0.028 Uiso 1 1 calc R . .
C7 C 0.9940(4) 0.7462(3) 0.6156(3) 0.0210(11) Uani 1 1 d . . .
C8 C 0.5714(4) 0.6865(3) 0.5368(3) 0.0175(10) Uani 1 1 d . . .
C9 C 0.4523(4) 0.7245(3) 0.4895(3) 0.0159(10) Uani 1 1 d . . .
C10 C 0.4179(4) 0.8104(3) 0.4743(3) 0.0177(10) Uani 1 1 d . . .
H10A H 0.4716 0.8485 0.4907 0.021 Uiso 1 1 calc R . .
C11 C 0.3058(5) 0.8423(3) 0.4354(3) 0.0247(11) Uani 1 1 d . . .
H11A H 0.2844 0.9018 0.4247 0.030 Uiso 1 1 calc R . .
C12 C 0.2258(5) 0.7872(3) 0.4124(3) 0.0258(11) Uani 1 1 d . . .
H12A H 0.1500 0.8089 0.3852 0.031 Uiso 1 1 calc R . .
C13 C 0.2568(4) 0.7008(3) 0.4293(3) 0.0254(11) Uani 1 1 d . . .
H13A H 0.2017 0.6629 0.4139 0.030 Uiso 1 1 calc R . .
C14 C 0.3682(4) 0.6687(3) 0.4688(3) 0.0193(10) Uani 1 1 d . . .
H14A H 0.3876 0.6089 0.4817 0.023 Uiso 1 1 calc R . .
C15 C 0.6513(4) 0.6215(3) 0.4983(3) 0.0151(9) Uani 1 1 d . . .
C16 C 0.6316(5) 0.6091(3) 0.4191(3) 0.0218(11) Uani 1 1 d . . .
H16A H 0.5637 0.6390 0.3877 0.026 Uiso 1 1 calc R . .
C17 C 0.7112(5) 0.5528(3) 0.3860(3) 0.0262(12) Uani 1 1 d . . .
H17A H 0.6968 0.5445 0.3322 0.031 Uiso 1 1 calc R . .
C18 C 0.8115(5) 0.5085(3) 0.4309(3) 0.0254(11) Uani 1 1 d . . .
H18A H 0.8651 0.4699 0.4084 0.031 Uiso 1 1 calc R . .
C19 C 0.8316(4) 0.5218(3) 0.5087(3) 0.0234(11) Uani 1 1 d . . .
H19A H 0.8996 0.4918 0.5400 0.028 Uiso 1 1 calc R . .
C20 C 0.7545(4) 0.5779(3) 0.5414(3) 0.0185(10) Uani 1 1 d . . .
H20A H 0.7716 0.5871 0.5945 0.022 Uiso 1 1 calc R . .
C21 C 0.5264(4) 0.6508(3) 0.6266(3) 0.0170(10) Uani 1 1 d . . .
C22 C 0.5372(4) 0.5645(3) 0.6669(3) 0.0195(10) Uani 1 1 d . . .
H22A H 0.5798 0.5248 0.6396 0.023 Uiso 1 1 calc R . .
C23 C 0.4872(5) 0.5359(3) 0.7457(3) 0.0245(11) Uani 1 1 d . . .
H23A H 0.4960 0.4769 0.7717 0.029 Uiso 1 1 calc R . .
C24 C 0.4244(4) 0.5917(3) 0.7872(3) 0.0219(11) Uani 1 1 d . . .
H24A H 0.3920 0.5720 0.8419 0.026 Uiso 1 1 calc R . .
C25 C 0.4098(4) 0.6772(3) 0.7472(3) 0.0198(10) Uani 1 1 d . . .
H25A H 0.3646 0.7161 0.7743 0.024 Uiso 1 1 calc R . .
C26 C 0.4599(4) 0.7063(3) 0.6691(3) 0.0181(10) Uani 1 1 d . . .
H26A H 0.4494 0.7652 0.6432 0.022 Uiso 1 1 calc R . .
C27 C 0.8277(4) 0.9208(3) 0.2824(3) 0.0205(10) Uani 1 1 d . . .
C28 C 0.6652(5) 0.9534(3) 0.4151(3) 0.0226(11) Uani 1 1 d U . .
C29 C 0.9203(5) 0.8953(3) 0.4425(3) 0.0219(11) Uani 1 1 d U . .
C30 C 0.8842(4) 0.7469(3) 0.3758(3) 0.0201(10) Uani 1 1 d . . .
C31 C 0.6302(5) 0.8144(3) 0.3296(3) 0.0224(11) Uani 1 1 d U . .
C32 C 1.1836(4) 0.7599(3) -0.0919(3) 0.0173(10) Uani 1 1 d . . .
H32A H 1.2112 0.8148 -0.1278 0.021 Uiso 1 1 calc R . .
C33 C 1.0560(4) 0.7357(3) -0.1073(3) 0.0182(10) Uani 1 1 d . . .
C34 C 0.9489(5) 0.7756(3) -0.0807(3) 0.0212(11) Uani 1 1 d . . .
C35 C 0.8268(4) 0.7608(3) -0.0970(3) 0.0239(11) Uani 1 1 d . . .
H35A H 0.7563 0.7908 -0.0785 0.029 Uiso 1 1 calc R . .
C36 C 0.8145(4) 0.6999(3) -0.1416(3) 0.0220(11) Uani 1 1 d . . .
C37 C 0.9139(5) 0.6557(3) -0.1702(3) 0.0225(11) Uani 1 1 d . . .
H37A H 0.9013 0.6137 -0.2009 0.027 Uiso 1 1 calc R . .
C38 C 1.0325(4) 0.6748(3) -0.1522(3) 0.0212(11) Uani 1 1 d . . .
C39 C 1.3750(4) 0.8099(3) 0.0104(3) 0.0150(10) Uani 1 1 d . . .
C40 C 1.4969(4) 0.7656(3) 0.0509(3) 0.0168(10) Uani 1 1 d . . .
C41 C 1.5838(4) 0.8166(3) 0.0744(3) 0.0219(11) Uani 1 1 d . . .
H41A H 1.5661 0.8764 0.0662 0.026 Uiso 1 1 calc R . .
C42 C 1.6962(5) 0.7807(3) 0.1096(3) 0.0290(12) Uani 1 1 d . . .
H42A H 1.7532 0.8159 0.1274 0.035 Uiso 1 1 calc R . .
C43 C 1.7254(5) 0.6952(3) 0.1191(3) 0.0293(12) Uani 1 1 d . . .
H43A H 1.8019 0.6711 0.1441 0.035 Uiso 1 1 calc R . .
C44 C 1.6434(5) 0.6440(3) 0.0923(3) 0.0262(11) Uani 1 1 d . . .
H44A H 1.6643 0.5849 0.0976 0.031 Uiso 1 1 calc R . .
C45 C 1.5292(4) 0.6797(3) 0.0573(3) 0.0229(11) Uani 1 1 d . . .
H45A H 1.4737 0.6448 0.0378 0.027 Uiso 1 1 calc R . .
C46 C 1.3014(4) 0.8625(3) 0.0650(3) 0.0168(10) Uani 1 1 d . . .
C47 C 1.1970(4) 0.9154(3) 0.0328(3) 0.0223(11) Uani 1 1 d . . .
H47A H 1.1725 0.9178 -0.0223 0.027 Uiso 1 1 calc R . .
C48 C 1.1295(5) 0.9641(3) 0.0800(4) 0.0297(13) Uani 1 1 d . . .
H48A H 1.0598 0.9998 0.0569 0.036 Uiso 1 1 calc R . .
C49 C 1.1629(5) 0.9610(3) 0.1603(4) 0.0321(13) Uani 1 1 d . . .
H49A H 1.1185 0.9962 0.1918 0.039 Uiso 1 1 calc R . .
C50 C 1.2610(5) 0.9067(3) 0.1949(3) 0.0253(11) Uani 1 1 d . . .
H50A H 1.2820 0.9025 0.2510 0.030 Uiso 1 1 calc R . .
C51 C 1.3294(4) 0.8581(3) 0.1472(3) 0.0211(11) Uani 1 1 d . . .
H51A H 1.3969 0.8210 0.1716 0.025 Uiso 1 1 calc R . .
C52 C 1.4149(4) 0.8612(3) -0.0751(3) 0.0185(10) Uani 1 1 d . . .
C53 C 1.4052(5) 0.9499(3) -0.0972(3) 0.0232(11) Uani 1 1 d . . .
H53A H 1.3661 0.9806 -0.0596 0.028 Uiso 1 1 calc R . .
C54 C 1.4516(5) 0.9945(3) -0.1730(3) 0.0271(12) Uani 1 1 d . . .
H54A H 1.4434 1.0551 -0.1870 0.032 Uiso 1 1 calc R . .
C55 C 1.5098(5) 0.9507(3) -0.2285(3) 0.0279(12) Uani 1 1 d . . .
H55A H 1.5412 0.9810 -0.2806 0.033 Uiso 1 1 calc R . .
C56 C 1.5214(5) 0.8624(3) -0.2068(3) 0.0272(12) Uani 1 1 d . . .
H56A H 1.5606 0.8319 -0.2445 0.033 Uiso 1 1 calc R . .
C57 C 1.4767(4) 0.8184(3) -0.1312(3) 0.0213(11) Uani 1 1 d . . .
H57A H 1.4879 0.7580 -0.1167 0.026 Uiso 1 1 calc R . .
C58 C 1.1010(5) 0.5507(3) 0.2328(3) 0.0249(11) Uani 1 1 d . . .
C59 C 1.2746(5) 0.5392(3) 0.0942(3) 0.0244(11) Uani 1 1 d . . .
C60 C 1.0233(5) 0.5980(3) 0.0692(3) 0.0224(11) Uani 1 1 d U . .
C61 C 1.0579(5) 0.7317(3) 0.1607(3) 0.0218(11) Uani 1 1 d U . .
C62 C 1.3037(5) 0.6519(3) 0.2092(3) 0.0232(11) Uani 1 1 d U . .
F1 F 0.8020(3) 0.89777(19) 0.6986(2) 0.0360(8) Uani 1 1 d . . .
F2 F 1.2387(3) 0.85895(19) 0.6789(2) 0.0354(8) Uani 1 1 d . . .
F3 F 0.9809(3) 0.67916(18) 0.5796(2) 0.0325(7) Uani 1 1 d . . .
F4 F 0.9659(3) 0.83520(18) -0.0364(2) 0.0340(8) Uani 1 1 d . . .
F5 F 0.6976(3) 0.68329(18) -0.16135(19) 0.0310(7) Uani 1 1 d . . .
F6 F 1.1314(3) 0.63351(19) -0.18125(19) 0.0331(7) Uani 1 1 d . . .
O1 O 0.6591(3) 0.82600(19) 0.59950(19) 0.0185(7) Uani 1 1 d . . .
O2 O 0.8586(3) 0.9616(2) 0.2187(2) 0.0336(9) Uani 1 1 d . . .
O3 O 0.6063(4) 1.0093(2) 0.4302(2) 0.0348(9) Uani 1 1 d . . .
O4 O 1.0040(3) 0.9229(2) 0.4660(2) 0.0306(9) Uani 1 1 d . . .
O5 O 0.9483(3) 0.6913(2) 0.3663(2) 0.0309(9) Uani 1 1 d . . .
O6 O 0.5519(3) 0.7978(2) 0.2914(2) 0.0290(8) Uani 1 1 d U . .
O7 O 1.2807(3) 0.68965(19) -0.07558(19) 0.0190(7) Uani 1 1 d . . .
O8 O 1.0630(4) 0.5046(2) 0.2894(2) 0.0374(9) Uani 1 1 d . . .
O9 O 1.3368(4) 0.4906(2) 0.0680(2) 0.0344(9) Uani 1 1 d . . .
O10 O 0.9428(3) 0.5725(2) 0.0393(2) 0.0295(8) Uani 1 1 d . . .
O11 O 0.9962(3) 0.7857(2) 0.1781(2) 0.0319(9) Uani 1 1 d . . .
O12 O 1.3766(3) 0.6573(2) 0.2555(2) 0.0300(9) Uani 1 1 d . . .
P1 P 0.69032(11) 0.77150(7) 0.52639(7) 0.0157(3) Uani 1 1 d . . .
P2 P 1.25355(11) 0.72931(7) 0.00829(8) 0.0153(3) Uani 1 1 d . . .
W1 W 0.772253(16) 0.850882(11) 0.391617(11) 0.01672(7) Uani 1 1 d U . .
W2 W 1.166808(16) 0.632479(11) 0.132562(11) 0.01654(7) Uani 1 1 d U . .


_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
C1 O1 1.479(5) . ?
C1 C2 1.486(6) . ?
C1 P1 1.786(5) . ?
C1 H1A 1.0000 . ?
C2 C7 1.384(7) . ?
C2 C3 1.390(6) . ?
C3 F1 1.356(6) . ?
C3 C4 1.381(7) . ?
C4 C5 1.370(7) . ?
C4 H4A 0.9500 . ?
C5 F2 1.352(5) . ?
C5 C6 1.373(6) . ?
C6 C7 1.377(6) . ?
C6 H6A 0.9500 . ?
C7 F3 1.360(5) . ?
C8 C21 1.539(7) . ?
C8 C9 1.539(6) . ?
C8 C15 1.546(6) . ?
C8 P1 1.892(4) . ?
C9 C10 1.379(6) . ?
C9 C14 1.407(6) . ?
C10 C11 1.394(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.385(7) . ?
C11 H11A 0.9500 . ?
C12 C13 1.379(7) . ?
C12 H12A 0.9500 . ?
C13 C14 1.393(6) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 C16 1.395(6) . ?
C15 C20 1.399(6) . ?
C16 C17 1.396(7) . ?
C16 H16A 0.9500 . ?
C17 C18 1.391(7) . ?
C17 H17A 0.9500 . ?
C18 C19 1.378(7) . ?
C18 H18A 0.9500 . ?
C19 C20 1.376(6) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.399(7) . ?
C21 C26 1.405(6) . ?
C22 C23 1.381(7) . ?
C22 H22A 0.9500 . ?
C23 C24 1.381(7) . ?
C23 H23A 0.9500 . ?
C24 C25 1.389(7) . ?
C24 H24A 0.9500 . ?
C25 C26 1.374(7) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 O2 1.158(6) . ?
C27 W1 1.992(5) . ?
C28 O3 1.138(6) . ?
C28 W1 2.056(5) . ?
C29 O4 1.137(6) . ?
C29 W1 2.050(5) . ?
C30 O5 1.132(6) . ?
C30 W1 2.061(5) . ?
C31 O6 1.143(6) . ?
C31 W1 2.044(5) . ?
C32 O7 1.475(5) . ?
C32 C33 1.483(6) . ?
C32 P2 1.798(4) . ?
C32 H32A 1.0000 . ?
C33 C34 1.386(7) . ?
C33 C38 1.395(6) . ?
C34 F4 1.356(5) . ?
C34 C35 1.383(7) . ?
C35 C36 1.369(6) . ?
C35 H35A 0.9500 . ?
C36 F5 1.356(5) . ?
C36 C37 1.373(7) . ?
C37 C38 1.376(7) . ?
C37 H37A 0.9500 . ?
C38 F6 1.347(5) . ?
C39 C52 1.528(7) . ?
C39 C46 1.541(6) . ?
C39 C40 1.547(6) . ?
C39 P2 1.890(4) . ?
C40 C45 1.387(6) . ?
C40 C41 1.392(6) . ?
C41 C42 1.390(7) . ?
C41 H41A 0.9500 . ?
C42 C43 1.369(7) . ?
C42 H42A 0.9500 . ?
C43 C44 1.383(7) . ?
C43 H43A 0.9500 . ?
C44 C45 1.404(7) . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
C46 C51 1.390(6) . ?
C46 C47 1.407(6) . ?
C47 C48 1.385(7) . ?
C47 H47A 0.9500 . ?
C48 C49 1.380(7) . ?
C48 H48A 0.9500 . ?
C49 C50 1.378(7) . ?
C49 H49A 0.9500 . ?
C50 C51 1.393(6) . ?
C50 H50A 0.9500 . ?
C51 H51A 0.9500 . ?
C52 C53 1.390(6) . ?
C52 C57 1.404(6) . ?
C53 C54 1.388(7) . ?
C53 H53A 0.9500 . ?
C54 C55 1.390(7) . ?
C54 H54A 0.9500 . ?
C55 C56 1.386(7) . ?
C55 H55A 0.9500 . ?
C56 C57 1.375(7) . ?
C56 H56A 0.9500 . ?
C57 H57A 0.9500 . ?
C58 O8 1.134(6) . ?
C58 W2 2.004(5) . ?
C59 O9 1.146(6) . ?
C59 W2 2.042(5) . ?
C60 O10 1.145(6) . ?
C60 W2 2.055(5) . ?
C61 O11 1.143(6) . ?
C61 W2 2.052(5) . ?
C62 O12 1.132(6) . ?
C62 W2 2.049(5) . ?
O1 P1 1.663(3) . ?
O7 P2 1.666(3) . ?
P1 W1 2.4656(13) . ?
P2 W2 2.4698(13) . ?

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 C1 C2 116.1(4) . . ?
O1 C1 P1 60.4(2) . . ?
C2 C1 P1 122.7(4) . . ?
O1 C1 H1A 115.4 . . ?
C2 C1 H1A 115.4 . . ?
P1 C1 H1A 115.4 . . ?
C7 C2 C3 114.4(4) . . ?
C7 C2 C1 122.3(4) . . ?
C3 C2 C1 123.2(4) . . ?
F1 C3 C4 117.7(4) . . ?
F1 C3 C2 118.2(4) . . ?
C4 C3 C2 124.0(5) . . ?
C5 C4 C3 116.9(4) . . ?
C5 C4 H4A 121.5 . . ?
C3 C4 H4A 121.5 . . ?
F2 C5 C4 117.9(4) . . ?
F2 C5 C6 118.7(4) . . ?
C4 C5 C6 123.4(4) . . ?
C5 C6 C7 116.3(4) . . ?
C5 C6 H6A 121.9 . . ?
C7 C6 H6A 121.9 . . ?
F3 C7 C6 118.0(4) . . ?
F3 C7 C2 117.0(4) . . ?
C6 C7 C2 125.0(4) . . ?
C21 C8 C9 105.4(4) . . ?
C21 C8 C15 114.1(4) . . ?
C9 C8 C15 115.3(3) . . ?
C21 C8 P1 113.8(3) . . ?
C9 C8 P1 109.7(3) . . ?
C15 C8 P1 98.6(3) . . ?
C10 C9 C14 118.4(4) . . ?
C10 C9 C8 122.6(4) . . ?
C14 C9 C8 118.7(4) . . ?
C9 C10 C11 121.2(4) . . ?
C9 C10 H10A 119.4 . . ?
C11 C10 H10A 119.4 . . ?
C12 C11 C10 120.0(4) . . ?
C12 C11 H11A 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C13 C12 C11 119.7(4) . . ?
C13 C12 H12A 120.2 . . ?
C11 C12 H12A 120.2 . . ?
C12 C13 C14 120.5(4) . . ?
C12 C13 H13A 119.8 . . ?
C14 C13 H13A 119.8 . . ?
C13 C14 C9 120.2(4) . . ?
C13 C14 H14A 119.9 . . ?
C9 C14 H14A 119.9 . . ?
C16 C15 C20 117.9(4) . . ?
C16 C15 C8 123.0(4) . . ?
C20 C15 C8 118.9(4) . . ?
C15 C16 C17 120.3(5) . . ?
C15 C16 H16A 119.9 . . ?
C17 C16 H16A 119.9 . . ?
C18 C17 C16 120.8(5) . . ?
C18 C17 H17A 119.6 . . ?
C16 C17 H17A 119.6 . . ?
C19 C18 C17 118.8(4) . . ?
C19 C18 H18A 120.6 . . ?
C17 C18 H18A 120.6 . . ?
C20 C19 C18 120.8(5) . . ?
C20 C19 H19A 119.6 . . ?
C18 C19 H19A 119.6 . . ?
C19 C20 C15 121.4(4) . . ?
C19 C20 H20A 119.3 . . ?
C15 C20 H20A 119.3 . . ?
C22 C21 C26 117.0(4) . . ?
C22 C21 C8 124.2(4) . . ?
C26 C21 C8 118.5(4) . . ?
C23 C22 C21 121.2(4) . . ?
C23 C22 H22A 119.4 . . ?
C21 C22 H22A 119.4 . . ?
C22 C23 C24 120.9(5) . . ?
C22 C23 H23A 119.5 . . ?
C24 C23 H23A 119.5 . . ?
C23 C24 C25 118.6(5) . . ?
C23 C24 H24A 120.7 . . ?
C25 C24 H24A 120.7 . . ?
C26 C25 C24 120.8(4) . . ?
C26 C25 H25A 119.6 . . ?
C24 C25 H25A 119.6 . . ?
C25 C26 C21 121.4(4) . . ?
C25 C26 H26A 119.3 . . ?
C21 C26 H26A 119.3 . . ?
O2 C27 W1 179.3(4) . . ?
O3 C28 W1 178.2(4) . . ?
O4 C29 W1 175.8(5) . . ?
O5 C30 W1 178.1(4) . . ?
O6 C31 W1 176.2(4) . . ?
O7 C32 C33 115.9(4) . . ?
O7 C32 P2 60.2(2) . . ?
C33 C32 P2 122.4(4) . . ?
O7 C32 H32A 115.6 . . ?
C33 C32 H32A 115.6 . . ?
P2 C32 H32A 115.6 . . ?
C34 C33 C38 114.4(4) . . ?
C34 C33 C32 121.7(4) . . ?
C38 C33 C32 123.8(4) . . ?
F4 C34 C35 117.5(4) . . ?
F4 C34 C33 117.0(4) . . ?
C35 C34 C33 125.4(4) . . ?
C36 C35 C34 115.3(4) . . ?
C36 C35 H35A 122.3 . . ?
C34 C35 H35A 122.3 . . ?
F5 C36 C35 118.5(4) . . ?
F5 C36 C37 117.3(4) . . ?
C35 C36 C37 124.2(4) . . ?
C36 C37 C38 117.0(4) . . ?
C36 C37 H37A 121.5 . . ?
C38 C37 H37A 121.5 . . ?
F6 C38 C37 117.9(4) . . ?
F6 C38 C33 118.4(4) . . ?
C37 C38 C33 123.7(4) . . ?
C52 C39 C46 114.7(4) . . ?
C52 C39 C40 105.8(4) . . ?
C46 C39 C40 112.7(3) . . ?
C52 C39 P2 114.4(3) . . ?
C46 C39 P2 98.5(3) . . ?
C40 C39 P2 110.9(3) . . ?
C45 C40 C41 118.6(4) . . ?
C45 C40 C39 123.4(4) . . ?
C41 C40 C39 117.8(4) . . ?
C42 C41 C40 120.5(4) . . ?
C42 C41 H41A 119.8 . . ?
C40 C41 H41A 119.8 . . ?
C43 C42 C41 120.6(4) . . ?
C43 C42 H42A 119.7 . . ?
C41 C42 H42A 119.7 . . ?
C42 C43 C44 119.9(5) . . ?
C42 C43 H43A 120.1 . . ?
C44 C43 H43A 120.1 . . ?
C43 C44 C45 119.7(4) . . ?
C43 C44 H44A 120.1 . . ?
C45 C44 H44A 120.1 . . ?
C40 C45 C44 120.5(4) . . ?
C40 C45 H45A 119.8 . . ?
C44 C45 H45A 119.8 . . ?
C51 C46 C47 117.1(4) . . ?
C51 C46 C39 123.3(4) . . ?
C47 C46 C39 119.6(4) . . ?
C48 C47 C46 121.1(5) . . ?
C48 C47 H47A 119.4 . . ?
C46 C47 H47A 119.4 . . ?
C49 C48 C47 120.3(5) . . ?
C49 C48 H48A 119.8 . . ?
C47 C48 H48A 119.8 . . ?
C50 C49 C48 119.8(5) . . ?
C50 C49 H49A 120.1 . . ?
C48 C49 H49A 120.1 . . ?
C49 C50 C51 119.8(5) . . ?
C49 C50 H50A 120.1 . . ?
C51 C50 H50A 120.1 . . ?
C46 C51 C50 121.8(5) . . ?
C46 C51 H51A 119.1 . . ?
C50 C51 H51A 119.1 . . ?
C53 C52 C57 117.6(5) . . ?
C53 C52 C39 123.0(4) . . ?
C57 C52 C39 119.1(4) . . ?
C54 C53 C52 121.3(5) . . ?
C54 C53 H53A 119.4 . . ?
C52 C53 H53A 119.4 . . ?
C53 C54 C55 120.2(5) . . ?
C53 C54 H54A 119.9 . . ?
C55 C54 H54A 119.9 . . ?
C56 C55 C54 119.1(5) . . ?
C56 C55 H55A 120.5 . . ?
C54 C55 H55A 120.5 . . ?
C57 C56 C55 120.7(5) . . ?
C57 C56 H56A 119.7 . . ?
C55 C56 H56A 119.7 . . ?
C56 C57 C52 121.2(5) . . ?
C56 C57 H57A 119.4 . . ?
C52 C57 H57A 119.4 . . ?
O8 C58 W2 179.6(5) . . ?
O9 C59 W2 175.5(5) . . ?
O10 C60 W2 174.0(4) . . ?
O11 C61 W2 178.3(5) . . ?
O12 C62 W2 174.9(5) . . ?
C1 O1 P1 69.0(2) . . ?
C32 O7 P2 69.6(2) . . ?
O1 P1 C1 50.62(17) . . ?
O1 P1 C8 108.58(19) . . ?
C1 P1 C8 106.6(2) . . ?
O1 P1 W1 117.36(13) . . ?
C1 P1 W1 127.83(17) . . ?
C8 P1 W1 123.18(15) . . ?
O7 P2 C32 50.23(18) . . ?
O7 P2 C39 108.55(18) . . ?
C32 P2 C39 106.4(2) . . ?
O7 P2 W2 117.00(12) . . ?
C32 P2 W2 126.55(16) . . ?
C39 P2 W2 124.51(15) . . ?
C27 W1 C31 86.59(19) . . ?
C27 W1 C29 87.57(19) . . ?
C31 W1 C29 174.2(2) . . ?
C27 W1 C28 90.45(19) . . ?
C31 W1 C28 92.12(19) . . ?
C29 W1 C28 87.69(18) . . ?
C27 W1 C30 92.10(19) . . ?
C31 W1 C30 90.82(18) . . ?
C29 W1 C30 89.62(18) . . ?
C28 W1 C30 176.22(17) . . ?
C27 W1 P1 175.87(14) . . ?
C31 W1 P1 91.94(14) . . ?
C29 W1 P1 93.87(15) . . ?
C28 W1 P1 85.75(14) . . ?
C30 W1 P1 91.78(14) . . ?
C58 W2 C59 92.8(2) . . ?
C58 W2 C62 85.1(2) . . ?
C59 W2 C62 92.14(18) . . ?
C58 W2 C61 91.5(2) . . ?
C59 W2 C61 175.11(19) . . ?
C62 W2 C61 90.42(18) . . ?
C58 W2 C60 86.8(2) . . ?
C59 W2 C60 86.41(19) . . ?
C62 W2 C60 171.69(19) . . ?
C61 W2 C60 91.64(18) . . ?
C58 W2 P2 177.99(15) . . ?
C59 W2 P2 85.19(15) . . ?
C62 W2 P2 94.49(15) . . ?
C61 W2 P2 90.46(14) . . ?
C60 W2 P2 93.54(14) . . ?

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 C1 C2 C7 -142.8(5) . . . . ?
P1 C1 C2 C7 -72.6(6) . . . . ?
O1 C1 C2 C3 40.8(7) . . . . ?
P1 C1 C2 C3 110.9(5) . . . . ?
C7 C2 C3 F1 -178.2(4) . . . . ?
C1 C2 C3 F1 -1.5(7) . . . . ?
C7 C2 C3 C4 0.2(8) . . . . ?
C1 C2 C3 C4 176.9(5) . . . . ?
F1 C3 C4 C5 178.4(5) . . . . ?
C2 C3 C4 C5 0.0(8) . . . . ?
C3 C4 C5 F2 -179.1(5) . . . . ?
C3 C4 C5 C6 -0.3(8) . . . . ?
F2 C5 C6 C7 179.1(4) . . . . ?
C4 C5 C6 C7 0.4(8) . . . . ?
C5 C6 C7 F3 179.9(4) . . . . ?
C5 C6 C7 C2 -0.2(8) . . . . ?
C3 C2 C7 F3 179.8(4) . . . . ?
C1 C2 C7 F3 3.1(7) . . . . ?
C3 C2 C7 C6 -0.1(8) . . . . ?
C1 C2 C7 C6 -176.8(5) . . . . ?
C21 C8 C9 C10 97.7(5) . . . . ?
C15 C8 C9 C10 -135.5(5) . . . . ?
P1 C8 C9 C10 -25.2(6) . . . . ?
C21 C8 C9 C14 -75.3(5) . . . . ?
C15 C8 C9 C14 51.5(6) . . . . ?
P1 C8 C9 C14 161.7(3) . . . . ?
C14 C9 C10 C11 -3.3(7) . . . . ?
C8 C9 C10 C11 -176.4(5) . . . . ?
C9 C10 C11 C12 1.0(8) . . . . ?
C10 C11 C12 C13 0.9(8) . . . . ?
C11 C12 C13 C14 -0.4(8) . . . . ?
C12 C13 C14 C9 -1.9(8) . . . . ?
C10 C9 C14 C13 3.7(7) . . . . ?
C8 C9 C14 C13 177.1(4) . . . . ?
C21 C8 C15 C16 133.5(4) . . . . ?
C9 C8 C15 C16 11.2(6) . . . . ?
P1 C8 C15 C16 -105.5(4) . . . . ?
C21 C8 C15 C20 -51.7(5) . . . . ?
C9 C8 C15 C20 -174.0(4) . . . . ?
P1 C8 C15 C20 69.3(5) . . . . ?
C20 C15 C16 C17 1.7(7) . . . . ?
C8 C15 C16 C17 176.6(4) . . . . ?
C15 C16 C17 C18 -0.3(8) . . . . ?
C16 C17 C18 C19 -0.5(8) . . . . ?
C17 C18 C19 C20 -0.2(8) . . . . ?
C18 C19 C20 C15 1.8(8) . . . . ?
C16 C15 C20 C19 -2.5(7) . . . . ?
C8 C15 C20 C19 -177.5(4) . . . . ?
C9 C8 C21 C22 117.5(4) . . . . ?
C15 C8 C21 C22 -10.1(6) . . . . ?
P1 C8 C21 C22 -122.3(4) . . . . ?
C9 C8 C21 C26 -56.4(5) . . . . ?
C15 C8 C21 C26 176.0(4) . . . . ?
P1 C8 C21 C26 63.8(5) . . . . ?
C26 C21 C22 C23 -1.5(6) . . . . ?
C8 C21 C22 C23 -175.5(4) . . . . ?
C21 C22 C23 C24 0.1(7) . . . . ?
C22 C23 C24 C25 1.6(7) . . . . ?
C23 C24 C25 C26 -2.0(7) . . . . ?
C24 C25 C26 C21 0.6(6) . . . . ?
C22 C21 C26 C25 1.2(6) . . . . ?
C8 C21 C26 C25 175.5(4) . . . . ?
O7 C32 C33 C34 144.9(4) . . . . ?
P2 C32 C33 C34 75.1(6) . . . . ?
O7 C32 C33 C38 -38.2(7) . . . . ?
P2 C32 C33 C38 -108.0(5) . . . . ?
C38 C33 C34 F4 179.7(4) . . . . ?
C32 C33 C34 F4 -3.2(7) . . . . ?
C38 C33 C34 C35 -1.5(8) . . . . ?
C32 C33 C34 C35 175.6(5) . . . . ?
F4 C34 C35 C36 -179.7(4) . . . . ?
C33 C34 C35 C36 1.5(8) . . . . ?
C34 C35 C36 F5 -178.6(4) . . . . ?
C34 C35 C36 C37 -0.6(8) . . . . ?
F5 C36 C37 C38 177.9(4) . . . . ?
C35 C36 C37 C38 -0.1(8) . . . . ?
C36 C37 C38 F6 -178.5(5) . . . . ?
C36 C37 C38 C33 0.0(8) . . . . ?
C34 C33 C38 F6 179.3(4) . . . . ?
C32 C33 C38 F6 2.2(7) . . . . ?
C34 C33 C38 C37 0.7(7) . . . . ?
C32 C33 C38 C37 -176.4(5) . . . . ?
C52 C39 C40 C45 -103.5(5) . . . . ?
C46 C39 C40 C45 130.5(5) . . . . ?
P2 C39 C40 C45 21.1(6) . . . . ?
C52 C39 C40 C41 69.9(5) . . . . ?
C46 C39 C40 C41 -56.2(6) . . . . ?
P2 C39 C40 C41 -165.5(4) . . . . ?
C45 C40 C41 C42 -5.1(7) . . . . ?
C39 C40 C41 C42 -178.8(4) . . . . ?
C40 C41 C42 C43 2.4(8) . . . . ?
C41 C42 C43 C44 0.9(8) . . . . ?
C42 C43 C44 C45 -1.5(8) . . . . ?
C41 C40 C45 C44 4.5(7) . . . . ?
C39 C40 C45 C44 177.8(5) . . . . ?
C43 C44 C45 C40 -1.3(8) . . . . ?
C52 C39 C46 C51 -131.9(4) . . . . ?
C40 C39 C46 C51 -10.8(6) . . . . ?
P2 C39 C46 C51 106.2(4) . . . . ?
C52 C39 C46 C47 50.8(5) . . . . ?
C40 C39 C46 C47 172.0(4) . . . . ?
P2 C39 C46 C47 -71.0(5) . . . . ?
C51 C46 C47 C48 3.2(7) . . . . ?
C39 C46 C47 C48 -179.4(5) . . . . ?
C46 C47 C48 C49 -0.6(8) . . . . ?
C47 C48 C49 C50 -2.5(8) . . . . ?
C48 C49 C50 C51 2.8(8) . . . . ?
C47 C46 C51 C50 -2.8(7) . . . . ?
C39 C46 C51 C50 179.9(4) . . . . ?
C49 C50 C51 C46 -0.1(8) . . . . ?
C46 C39 C52 C53 10.4(6) . . . . ?
C40 C39 C52 C53 -114.4(4) . . . . ?
P2 C39 C52 C53 123.2(4) . . . . ?
C46 C39 C52 C57 -176.7(4) . . . . ?
C40 C39 C52 C57 58.5(5) . . . . ?
P2 C39 C52 C57 -63.9(5) . . . . ?
C57 C52 C53 C54 1.9(6) . . . . ?
C39 C52 C53 C54 174.9(4) . . . . ?
C52 C53 C54 C55 -0.4(7) . . . . ?
C53 C54 C55 C56 -0.4(7) . . . . ?
C54 C55 C56 C57 -0.4(7) . . . . ?
C55 C56 C57 C52 1.9(7) . . . . ?
C53 C52 C57 C56 -2.7(6) . . . . ?
C39 C52 C57 C56 -175.9(4) . . . . ?
C2 C1 O1 P1 114.5(4) . . . . ?
C33 C32 O7 P2 -114.1(4) . . . . ?
C1 O1 P1 C8 96.6(3) . . . . ?
C1 O1 P1 W1 -118.0(2) . . . . ?
C2 C1 P1 O1 -103.7(4) . . . . ?
O1 C1 P1 C8 -100.7(2) . . . . ?
C2 C1 P1 C8 155.7(4) . . . . ?
O1 C1 P1 W1 96.6(2) . . . . ?
C2 C1 P1 W1 -7.0(5) . . . . ?
C21 C8 P1 O1 -32.4(4) . . . . ?
C9 C8 P1 O1 85.5(3) . . . . ?
C15 C8 P1 O1 -153.6(3) . . . . ?
C21 C8 P1 C1 20.9(4) . . . . ?
C9 C8 P1 C1 138.7(3) . . . . ?
C15 C8 P1 C1 -100.3(3) . . . . ?
C21 C8 P1 W1 -175.4(2) . . . . ?
C9 C8 P1 W1 -57.6(3) . . . . ?
C15 C8 P1 W1 63.4(3) . . . . ?
C32 O7 P2 C39 -96.2(3) . . . . ?
C32 O7 P2 W2 116.5(2) . . . . ?
C33 C32 P2 O7 103.4(4) . . . . ?
O7 C32 P2 C39 100.7(2) . . . . ?
C33 C32 P2 C39 -155.8(4) . . . . ?
O7 C32 P2 W2 -96.8(2) . . . . ?
C33 C32 P2 W2 6.6(5) . . . . ?
C52 C39 P2 O7 34.8(4) . . . . ?
C46 C39 P2 O7 156.8(3) . . . . ?
C40 C39 P2 O7 -84.8(3) . . . . ?
C52 C39 P2 C32 -18.0(4) . . . . ?
C46 C39 P2 C32 104.0(3) . . . . ?
C40 C39 P2 C32 -137.6(3) . . . . ?
C52 C39 P2 W2 179.0(2) . . . . ?
C46 C39 P2 W2 -58.9(3) . . . . ?
C40 C39 P2 W2 59.4(3) . . . . ?
O2 C27 W1 C31 35(33) . . . . ?
O2 C27 W1 C29 -145(33) . . . . ?
O2 C27 W1 C28 -57(33) . . . . ?
O2 C27 W1 C30 126(33) . . . . ?
O2 C27 W1 P1 -34(34) . . . . ?
O6 C31 W1 C27 -18(7) . . . . ?
O6 C31 W1 C29 -16(8) . . . . ?
O6 C31 W1 C28 72(7) . . . . ?
O6 C31 W1 C30 -110(7) . . . . ?
O6 C31 W1 P1 158(7) . . . . ?
O4 C29 W1 C27 3(6) . . . . ?
O4 C29 W1 C31 1(7) . . . . ?
O4 C29 W1 C28 -88(6) . . . . ?
O4 C29 W1 C30 95(6) . . . . ?
O4 C29 W1 P1 -173(6) . . . . ?
O3 C28 W1 C27 -153(14) . . . . ?
O3 C28 W1 C31 120(14) . . . . ?
O3 C28 W1 C29 -65(14) . . . . ?
O3 C28 W1 C30 -21(15) . . . . ?
O3 C28 W1 P1 29(14) . . . . ?
O5 C30 W1 C27 41(13) . . . . ?
O5 C30 W1 C31 128(13) . . . . ?
O5 C30 W1 C29 -47(13) . . . . ?
O5 C30 W1 C28 -91(13) . . . . ?
O5 C30 W1 P1 -140(13) . . . . ?
O1 P1 W1 C27 -54.8(18) . . . . ?
C1 P1 W1 C27 -114.6(18) . . . . ?
C8 P1 W1 C27 85.3(18) . . . . ?
O1 P1 W1 C31 -123.90(18) . . . . ?
C1 P1 W1 C31 176.3(2) . . . . ?
C8 P1 W1 C31 16.2(2) . . . . ?
O1 P1 W1 C29 55.47(18) . . . . ?
C1 P1 W1 C29 -4.4(2) . . . . ?
C8 P1 W1 C29 -164.4(2) . . . . ?
O1 P1 W1 C28 -31.92(18) . . . . ?
C1 P1 W1 C28 -91.7(2) . . . . ?
C8 P1 W1 C28 108.2(2) . . . . ?
O1 P1 W1 C30 145.21(18) . . . . ?
C1 P1 W1 C30 85.4(2) . . . . ?
C8 P1 W1 C30 -74.7(2) . . . . ?
O8 C58 W2 C59 -123(57) . . . . ?
O8 C58 W2 C62 145(57) . . . . ?
O8 C58 W2 C61 55(57) . . . . ?
O8 C58 W2 C60 -37(57) . . . . ?
O8 C58 W2 P2 -135(55) . . . . ?
O9 C59 W2 C58 172(5) . . . . ?
O9 C59 W2 C62 -103(5) . . . . ?
O9 C59 W2 C61 19(7) . . . . ?
O9 C59 W2 C60 86(5) . . . . ?
O9 C59 W2 P2 -8(5) . . . . ?
O12 C62 W2 C58 15(5) . . . . ?
O12 C62 W2 C59 -78(5) . . . . ?
O12 C62 W2 C61 106(5) . . . . ?
O12 C62 W2 C60 2(6) . . . . ?
O12 C62 W2 P2 -163(5) . . . . ?
O11 C61 W2 C58 2(15) . . . . ?
O11 C61 W2 C59 155(14) . . . . ?
O11 C61 W2 C62 -84(15) . . . . ?
O11 C61 W2 C60 88(15) . . . . ?
O11 C61 W2 P2 -178(100) . . . . ?
O10 C60 W2 C58 -20(4) . . . . ?
O10 C60 W2 C59 73(4) . . . . ?
O10 C60 W2 C62 -7(5) . . . . ?
O10 C60 W2 C61 -111(4) . . . . ?
O10 C60 W2 P2 158(4) . . . . ?
O7 P2 W2 C58 47(4) . . . . ?
C32 P2 W2 C58 106(4) . . . . ?
C39 P2 W2 C58 -94(4) . . . . ?
O7 P2 W2 C59 34.78(18) . . . . ?
C32 P2 W2 C59 93.7(2) . . . . ?
C39 P2 W2 C59 -106.8(2) . . . . ?
O7 P2 W2 C62 126.55(18) . . . . ?
C32 P2 W2 C62 -174.5(2) . . . . ?
C39 P2 W2 C62 -15.0(2) . . . . ?
O7 P2 W2 C61 -142.99(18) . . . . ?
C32 P2 W2 C61 -84.0(2) . . . . ?
C39 P2 W2 C61 75.4(2) . . . . ?
O7 P2 W2 C60 -51.31(18) . . . . ?
C32 P2 W2 C60 7.6(2) . . . . ?
C39 P2 W2 C60 167.1(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.991
_refine_diff_density_min         -2.996
_refine_diff_density_rms         0.180
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3481
_database_code_depnum_ccdc_archive 'CCDC 1035985'
_audit_update_record             
;
2014-11-25 deposited with the CCDC.
2015-01-20 downloaded from the CCDC.
;
_audit_creation_date             2014-05-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C31 H16 F5 O6 P W'
_chemical_formula_sum            'C31 H16 F5 O6 P W'
_chemical_formula_weight         794.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   36.0465(10)
_cell_length_b                   9.5603(3)
_cell_length_c                   16.5305(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.8297(17)
_cell_angle_gamma                90.00
_cell_volume                     5683.9(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    123
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    4.198
_exptl_absorpt_correction_T_max  0.8500
_exptl_absorpt_correction_T_min  0.5531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0952
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            50383
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.47
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_reflns_number_gt                5196
_reflns_number_total             6848
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         3.274
_refine_diff_density_min         -2.468
_refine_diff_density_rms         0.186
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6848
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0519P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0931
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
W W 0.611929(5) 0.569109(17) 0.843678(9) 0.01973(7) Uani 1 d . . .
P P 0.63359(3) 0.45183(11) 0.72282(6) 0.0186(2) Uani 1 d . . .
F1 F 0.54440(7) 0.4085(2) 0.60799(16) 0.0287(6) Uani 1 d . . .
F2 F 0.48639(7) 0.5801(3) 0.57078(17) 0.0332(7) Uani 1 d . . .
F3 F 0.49829(7) 0.8556(3) 0.54429(16) 0.0370(7) Uani 1 d . . .
F4 F 0.56879(8) 0.9581(3) 0.55198(16) 0.0329(6) Uani 1 d . . .
F5 F 0.62660(7) 0.7879(3) 0.58503(15) 0.0316(6) Uani 1 d . . .
O1 O 0.65272(8) 0.5555(3) 0.65591(16) 0.0199(6) Uani 1 d . . .
O2 O 0.58858(9) 0.7591(3) 0.98779(17) 0.0310(8) Uani 1 d . . .
O3 O 0.66955(10) 0.4107(3) 0.96688(19) 0.0315(8) Uani 1 d . . .
O4 O 0.55249(10) 0.3348(4) 0.88071(19) 0.0377(8) Uani 1 d . . .
O5 O 0.54256(9) 0.7235(3) 0.75459(17) 0.0334(8) Uani 1 d . . .
O6 O 0.66790(10) 0.8071(4) 0.79441(19) 0.0402(9) Uani 1 d . . .
C1 C 0.61862(12) 0.4925(4) 0.6199(2) 0.0198(9) Uani 1 d . . .
H1 H 0.6222 0.4164 0.5796 0.024 Uiso 1 calc . . R
C2 C 0.58751(12) 0.5913(4) 0.5984(2) 0.0196(9) Uani 1 d . . .
C3 C 0.55113(13) 0.5441(4) 0.5930(2) 0.0223(9) Uani 1 d . . .
C4 C 0.52136(12) 0.6306(5) 0.5743(2) 0.0249(10) Uani 1 d . . .
C5 C 0.52708(13) 0.7706(5) 0.5610(2) 0.0267(10) Uani 1 d . . .
C6 C 0.56290(13) 0.8223(4) 0.5655(2) 0.0250(10) Uani 1 d . . .
C7 C 0.59225(12) 0.7330(4) 0.5834(2) 0.0224(9) Uani 1 d . . .
C8 C 0.65781(11) 0.2776(4) 0.7227(2) 0.0185(8) Uani 1 d . . .
C9 C 0.66894(11) 0.2267(4) 0.6385(2) 0.0193(9) Uani 1 d . . .
C10 C 0.66029(13) 0.0932(4) 0.6100(3) 0.0226(9) Uani 1 d . . .
H10 H 0.6456 0.0330 0.6406 0.027 Uiso 1 calc . . R
C11 C 0.67312(13) 0.0469(5) 0.5367(2) 0.0248(10) Uani 1 d . . .
H11 H 0.6671 -0.0448 0.5179 0.030 Uiso 1 calc . . R
C12 C 0.69424(12) 0.1321(5) 0.4915(2) 0.0261(10) Uani 1 d . . .
H12 H 0.7027 0.1001 0.4415 0.031 Uiso 1 calc . . R
C13 C 0.70317(12) 0.2650(5) 0.5192(3) 0.0268(10) Uani 1 d . . .
H13 H 0.7175 0.3252 0.4879 0.032 Uiso 1 calc . . R
C14 C 0.69126(12) 0.3106(5) 0.5929(2) 0.0246(9) Uani 1 d . . .
H14 H 0.6985 0.4007 0.6125 0.029 Uiso 1 calc . . R
C15 C 0.62777(12) 0.1865(4) 0.7589(2) 0.0206(9) Uani 1 d . . .
C16 C 0.59486(12) 0.1607(5) 0.7122(3) 0.0260(10) Uani 1 d . . .
H16 H 0.5918 0.1963 0.6585 0.031 Uiso 1 calc . . R
C17 C 0.56647(14) 0.0837(5) 0.7431(3) 0.0286(10) Uani 1 d . . .
H17 H 0.5441 0.0671 0.7106 0.034 Uiso 1 calc . . R
C18 C 0.57060(15) 0.0308(5) 0.8212(3) 0.0352(12) Uani 1 d . . .
H18 H 0.5514 -0.0237 0.8422 0.042 Uiso 1 calc . . R
C19 C 0.60287(15) 0.0581(5) 0.8684(3) 0.0302(11) Uani 1 d . . .
H19 H 0.6055 0.0230 0.9222 0.036 Uiso 1 calc . . R
C20 C 0.63159(13) 0.1362(5) 0.8385(2) 0.0255(10) Uani 1 d . . .
H20 H 0.6535 0.1551 0.8718 0.031 Uiso 1 calc . . R
C21 C 0.69490(12) 0.2859(5) 0.7757(2) 0.0216(9) Uani 1 d . . .
C22 C 0.71303(13) 0.4113(5) 0.7939(3) 0.0252(10) Uani 1 d . . .
H22 H 0.7020 0.4968 0.7755 0.030 Uiso 1 calc . . R
C23 C 0.74724(14) 0.4138(5) 0.8386(3) 0.0323(11) Uani 1 d . . .
H23 H 0.7592 0.5006 0.8509 0.039 Uiso 1 calc . . R
C24 C 0.76376(14) 0.2906(6) 0.8648(3) 0.0382(12) Uani 1 d . . .
H24 H 0.7869 0.2918 0.8958 0.046 Uiso 1 calc . . R
C25 C 0.74627(14) 0.1649(6) 0.8454(3) 0.0379(12) Uani 1 d . . .
H25 H 0.7576 0.0796 0.8632 0.045 Uiso 1 calc . . R
C26 C 0.71245(13) 0.1617(5) 0.8006(2) 0.0278(10) Uani 1 d . . .
H26 H 0.7011 0.0744 0.7866 0.033 Uiso 1 calc . . R
C27 C 0.59724(13) 0.6878(4) 0.9369(2) 0.0247(10) Uani 1 d . . .
C28 C 0.64999(13) 0.4675(5) 0.9208(3) 0.0245(10) Uani 1 d . . .
C29 C 0.57456(13) 0.4156(5) 0.8670(3) 0.0254(10) Uani 1 d . . .
C30 C 0.56866(13) 0.6667(5) 0.7818(2) 0.0260(10) Uani 1 d . . .
C31 C 0.64790(13) 0.7233(5) 0.8135(2) 0.0254(10) Uani 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
W P 2.4630(11) . ?
W C27 2.012(4) . ?
W C28 2.054(5) . ?
W C29 2.046(5) . ?
W C30 2.034(5) . ?
W C31 2.046(5) . ?
P O1 1.669(3) . ?
P C1 1.793(4) . ?
P C8 1.881(4) . ?
F1 C3 1.345(5) . ?
F2 C4 1.347(5) . ?
F3 C5 1.333(5) . ?
F4 C6 1.337(5) . ?
F5 C7 1.343(5) . ?
O1 C1 1.460(5) . ?
O2 C27 1.143(5) . ?
O3 C28 1.140(5) . ?
O4 C29 1.142(5) . ?
O5 C30 1.152(5) . ?
O6 C31 1.137(5) . ?
C1 H1 1.0000 . ?
C1 C2 1.491(6) . ?
C2 C3 1.384(6) . ?
C2 C7 1.390(6) . ?
C3 C4 1.373(6) . ?
C4 C5 1.375(6) . ?
C5 C6 1.380(6) . ?
C6 C7 1.376(6) . ?
C8 C9 1.553(5) . ?
C8 C15 1.541(6) . ?
C8 C21 1.551(5) . ?
C9 C10 1.389(6) . ?
C9 C14 1.393(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.398(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.370(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(6) . ?
C15 C20 1.399(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.393(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.389(6) . ?
C21 C26 1.394(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.395(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.377(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.384(6) . ?
C26 H26 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C27 W P 172.50(13) . . ?
C27 W C28 89.46(16) . . ?
C27 W C29 92.85(18) . . ?
C27 W C30 83.92(16) . . ?
C27 W C31 89.07(17) . . ?
C28 W P 93.06(12) . . ?
C29 W P 94.29(13) . . ?
C29 W C28 87.96(18) . . ?
C30 W P 94.29(12) . . ?
C30 W C28 170.86(17) . . ?
C30 W C29 86.08(18) . . ?
C30 W C31 91.39(17) . . ?
C31 W P 83.69(12) . . ?
C31 W C28 94.81(18) . . ?
C31 W C29 176.65(17) . . ?
O1 P W 115.76(11) . . ?
O1 P C1 49.73(16) . . ?
O1 P C8 108.25(16) . . ?
C1 P W 125.42(15) . . ?
C1 P C8 107.54(18) . . ?
C8 P W 125.18(12) . . ?
C1 O1 P 69.58(19) . . ?
P C1 H1 115.5 . . ?
O1 C1 P 60.68(18) . . ?
O1 C1 H1 115.5 . . ?
O1 C1 C2 115.8(3) . . ?
C2 C1 P 122.5(3) . . ?
C2 C1 H1 115.5 . . ?
C3 C2 C1 120.2(4) . . ?
C3 C2 C7 115.7(4) . . ?
C7 C2 C1 124.1(4) . . ?
F1 C3 C2 118.9(4) . . ?
F1 C3 C4 118.3(4) . . ?
C4 C3 C2 122.8(4) . . ?
F2 C4 C3 120.6(4) . . ?
F2 C4 C5 119.5(4) . . ?
C3 C4 C5 119.9(4) . . ?
F3 C5 C4 120.3(4) . . ?
F3 C5 C6 120.4(4) . . ?
C4 C5 C6 119.3(4) . . ?
F4 C6 C5 119.8(4) . . ?
F4 C6 C7 120.7(4) . . ?
C7 C6 C5 119.5(4) . . ?
F5 C7 C2 120.1(4) . . ?
F5 C7 C6 117.2(4) . . ?
C6 C7 C2 122.8(4) . . ?
C9 C8 P 115.2(3) . . ?
C15 C8 P 99.3(3) . . ?
C15 C8 C9 113.6(3) . . ?
C15 C8 C21 114.3(3) . . ?
C21 C8 P 109.7(3) . . ?
C21 C8 C9 105.0(3) . . ?
C10 C9 C8 121.7(4) . . ?
C10 C9 C14 118.1(4) . . ?
C14 C9 C8 119.9(4) . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.3(4) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.8(4) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.5(4) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.1(4) . . ?
C14 C13 H13 120.0 . . ?
C9 C14 H14 119.4 . . ?
C13 C14 C9 121.2(4) . . ?
C13 C14 H14 119.4 . . ?
C16 C15 C8 118.7(3) . . ?
C16 C15 C20 119.1(4) . . ?
C20 C15 C8 122.1(4) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.8(4) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.1(5) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.4(5) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.3(4) . . ?
C20 C19 H19 119.4 . . ?
C15 C20 H20 120.4 . . ?
C19 C20 C15 119.3(4) . . ?
C19 C20 H20 120.4 . . ?
C22 C21 C8 122.8(4) . . ?
C22 C21 C26 118.3(4) . . ?
C26 C21 C8 118.7(4) . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 121.0(4) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.1(4) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.3(4) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 120.9(5) . . ?
C26 C25 H25 119.5 . . ?
C21 C26 H26 119.8 . . ?
C25 C26 C21 120.4(4) . . ?
C25 C26 H26 119.8 . . ?
O2 C27 W 177.4(4) . . ?
O3 C28 W 175.9(4) . . ?
O4 C29 W 176.7(4) . . ?
O5 C30 W 172.7(4) . . ?
O6 C31 W 177.8(4) . . ?

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
W P O1 C1 -115.8(2) . . . . ?
W P C1 O1 95.5(2) . . . . ?
W P C1 C2 -8.0(4) . . . . ?
W P C8 C9 -179.6(2) . . . . ?
W P C8 C15 58.7(3) . . . . ?
W P C8 C21 -61.4(3) . . . . ?
P W C27 O2 40(10) . . . . ?
P W C28 O3 -143(5) . . . . ?
P W C29 O4 -135(7) . . . . ?
P W C30 O5 160(3) . . . . ?
P W C31 O6 17(11) . . . . ?
P O1 C1 C2 114.4(3) . . . . ?
P C1 C2 C3 -85.6(5) . . . . ?
P C1 C2 C7 93.8(5) . . . . ?
P C8 C9 C10 -130.2(4) . . . . ?
P C8 C9 C14 56.2(5) . . . . ?
P C8 C15 C16 69.8(4) . . . . ?
P C8 C15 C20 -106.2(4) . . . . ?
P C8 C21 C22 -21.7(5) . . . . ?
P C8 C21 C26 164.0(3) . . . . ?
F1 C3 C4 F2 -0.3(6) . . . . ?
F1 C3 C4 C5 178.1(4) . . . . ?
F2 C4 C5 F3 -0.4(6) . . . . ?
F2 C4 C5 C6 179.3(4) . . . . ?
F3 C5 C6 F4 -0.8(6) . . . . ?
F3 C5 C6 C7 179.5(4) . . . . ?
F4 C6 C7 F5 -1.3(6) . . . . ?
F4 C6 C7 C2 179.6(4) . . . . ?
O1 P C1 C2 -103.5(4) . . . . ?
O1 P C8 C9 -37.2(3) . . . . ?
O1 P C8 C15 -158.9(2) . . . . ?
O1 P C8 C21 81.0(3) . . . . ?
O1 C1 C2 C3 -155.9(4) . . . . ?
O1 C1 C2 C7 23.5(5) . . . . ?
C1 P C8 C9 15.3(3) . . . . ?
C1 P C8 C15 -106.5(3) . . . . ?
C1 P C8 C21 133.4(3) . . . . ?
C1 C2 C3 F1 0.5(6) . . . . ?
C1 C2 C3 C4 179.3(4) . . . . ?
C1 C2 C7 F5 2.4(6) . . . . ?
C1 C2 C7 C6 -178.6(4) . . . . ?
C2 C3 C4 F2 -179.1(4) . . . . ?
C2 C3 C4 C5 -0.8(6) . . . . ?
C3 C2 C7 F5 -178.2(3) . . . . ?
C3 C2 C7 C6 0.9(6) . . . . ?
C3 C4 C5 F3 -178.8(4) . . . . ?
C3 C4 C5 C6 1.0(6) . . . . ?
C4 C5 C6 F4 179.4(4) . . . . ?
C4 C5 C6 C7 -0.3(6) . . . . ?
C5 C6 C7 F5 178.4(3) . . . . ?
C5 C6 C7 C2 -0.7(6) . . . . ?
C7 C2 C3 F1 -179.0(3) . . . . ?
C7 C2 C3 C4 -0.1(6) . . . . ?
C8 P O1 C1 97.8(2) . . . . ?
C8 P C1 O1 -99.4(2) . . . . ?
C8 P C1 C2 157.1(3) . . . . ?
C8 C9 C10 C11 -175.2(4) . . . . ?
C8 C9 C14 C13 176.8(4) . . . . ?
C8 C15 C16 C17 -177.6(4) . . . . ?
C8 C15 C20 C19 177.9(4) . . . . ?
C8 C21 C22 C23 -176.9(4) . . . . ?
C8 C21 C26 C25 177.6(4) . . . . ?
C9 C8 C15 C16 -53.1(5) . . . . ?
C9 C8 C15 C20 130.9(4) . . . . ?
C9 C8 C21 C22 102.7(4) . . . . ?
C9 C8 C21 C26 -71.7(4) . . . . ?
C9 C10 C11 C12 -0.3(7) . . . . ?
C10 C9 C14 C13 2.9(6) . . . . ?
C10 C11 C12 C13 0.5(7) . . . . ?
C11 C12 C13 C14 0.9(7) . . . . ?
C12 C13 C14 C9 -2.7(7) . . . . ?
C14 C9 C10 C11 -1.4(6) . . . . ?
C15 C8 C9 C10 -16.5(5) . . . . ?
C15 C8 C9 C14 169.8(4) . . . . ?
C15 C8 C21 C22 -132.2(4) . . . . ?
C15 C8 C21 C26 53.4(5) . . . . ?
C15 C16 C17 C18 -0.2(7) . . . . ?
C16 C15 C20 C19 1.9(6) . . . . ?
C16 C17 C18 C19 1.3(7) . . . . ?
C17 C18 C19 C20 -0.9(7) . . . . ?
C18 C19 C20 C15 -0.7(7) . . . . ?
C20 C15 C16 C17 -1.4(6) . . . . ?
C21 C8 C9 C10 109.0(4) . . . . ?
C21 C8 C9 C14 -64.6(5) . . . . ?
C21 C8 C15 C16 -173.5(4) . . . . ?
C21 C8 C15 C20 10.4(6) . . . . ?
C21 C22 C23 C24 0.7(7) . . . . ?
C22 C21 C26 C25 3.0(6) . . . . ?
C22 C23 C24 C25 0.8(8) . . . . ?
C23 C24 C25 C26 -0.3(8) . . . . ?
C24 C25 C26 C21 -1.6(7) . . . . ?
C26 C21 C22 C23 -2.5(6) . . . . ?
C27 W P O1 -5.6(10) . . . . ?
C27 W P C1 -63.0(10) . . . . ?
C27 W P C8 134.4(10) . . . . ?
C27 W C28 O3 44(5) . . . . ?
C27 W C29 O4 42(7) . . . . ?
C27 W C30 O5 -27(3) . . . . ?
C27 W C31 O6 -161(11) . . . . ?
C28 W P O1 -115.05(18) . . . . ?
C28 W P C1 -172.5(2) . . . . ?
C28 W P C8 24.9(2) . . . . ?
C28 W C27 O2 150(9) . . . . ?
C28 W C29 O4 132(7) . . . . ?
C28 W C30 O5 17(4) . . . . ?
C28 W C31 O6 110(11) . . . . ?
C29 W P O1 156.76(17) . . . . ?
C29 W P C1 99.3(2) . . . . ?
C29 W P C8 -63.3(2) . . . . ?
C29 W C27 O2 -122(9) . . . . ?
C29 W C28 O3 -49(5) . . . . ?
C29 W C30 O5 66(3) . . . . ?
C29 W C31 O6 -36(13) . . . . ?
C30 W P O1 70.39(18) . . . . ?
C30 W P C1 12.9(2) . . . . ?
C30 W P C8 -149.6(2) . . . . ?
C30 W C27 O2 -37(9) . . . . ?
C30 W C28 O3 0(6) . . . . ?
C30 W C29 O4 -41(7) . . . . ?
C30 W C31 O6 -77(11) . . . . ?
C31 W P O1 -20.55(17) . . . . ?
C31 W P C1 -78.0(2) . . . . ?
C31 W P C8 119.4(2) . . . . ?
C31 W C27 O2 55(9) . . . . ?
C31 W C28 O3 133(5) . . . . ?
C31 W C29 O4 -82(8) . . . . ?
C31 W C30 O5 -116(3) . . . . ?

#END------------------------------------------------------------------------
_chemical_properties_physical    Air-sensitive
