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

#######################################################################
#
#                 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_abb_af_87

# start Validation Reply Form

_vrf_PLAT029_ALERT_3_A           
;
PROBLEM: diffrn_measured_fraction_theta_full Low  .......      0.845 Note  

RESPONSE: This is due to the weakly diffracting crystals, which  
did not produce high angle diffraction data.
;

# end Validation Reply Form



_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H24 Cl O P'
_chemical_formula_sum            'C31 H24 Cl O P'
_chemical_formula_weight         478.92

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.1588(6)
_cell_length_b                   13.9351(8)
_cell_length_c                   18.4004(10)
_cell_angle_alpha                78.641(3)
_cell_angle_beta                 75.556(3)
_cell_angle_gamma                73.465(3)
_cell_volume                     2395.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    6428
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      26.50

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000
_exptl_absorpt_coefficient_mu    0.249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9335
_exptl_absorpt_correction_T_max  0.9803
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24693
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0643
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7127
_reflns_number_gt                6406
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+9.5821P] 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         7127
_refine_ls_number_parameters     613
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.1043
_refine_ls_wR_factor_ref         0.1665
_refine_ls_wR_factor_gt          0.1620
_refine_ls_goodness_of_fit_ref   1.349
_refine_ls_restrained_S_all      1.349
_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 0.29880(19) 0.66527(11) 0.33258(10) 0.0363(4) Uani 1 1 d . . .
P1 P 0.37790(15) 0.06499(10) 0.33343(8) 0.0121(3) Uani 1 1 d . . .
O1 O 0.3289(4) 0.1913(3) 0.2828(2) 0.0176(9) Uani 1 1 d . . .
C1 C 0.4319(6) 0.2447(4) 0.2532(3) 0.0184(13) Uani 1 1 d . . .
H1 H 0.4565 0.2462 0.1969 0.022 Uiso 1 1 calc R . .
C2 C 0.5603(6) 0.1860(4) 0.2851(3) 0.0118(12) Uani 1 1 d . . .
C3 C 0.5469(5) 0.0939(4) 0.3281(3) 0.0095(12) Uani 1 1 d . . .
C4 C 0.6557(6) 0.0343(4) 0.3631(3) 0.0155(13) Uani 1 1 d . . .
H4 H 0.6478 -0.0286 0.3928 0.019 Uiso 1 1 calc R . .
C5 C 0.7753(6) 0.0680(4) 0.3539(3) 0.0179(13) Uani 1 1 d . . .
H5 H 0.8499 0.0274 0.3773 0.021 Uiso 1 1 calc R . .
C6 C 0.7883(6) 0.1593(4) 0.3115(3) 0.0205(14) Uani 1 1 d . . .
H6 H 0.8709 0.1815 0.3061 0.025 Uiso 1 1 calc R . .
C7 C 0.6807(6) 0.2183(4) 0.2768(3) 0.0170(13) Uani 1 1 d . . .
H7 H 0.6894 0.2812 0.2473 0.020 Uiso 1 1 calc R . .
C8 C 0.3869(6) 0.3518(4) 0.2707(3) 0.0159(13) Uani 1 1 d . . .
C9 C 0.4343(6) 0.4277(4) 0.2194(3) 0.0178(13) Uani 1 1 d . . .
H9 H 0.4874 0.4133 0.1707 0.021 Uiso 1 1 calc R . .
C10 C 0.4058(6) 0.5236(4) 0.2376(3) 0.0204(14) Uani 1 1 d . . .
H10 H 0.4374 0.5755 0.2015 0.024 Uiso 1 1 calc R . .
C11 C 0.3313(7) 0.5435(4) 0.3085(3) 0.0235(15) Uani 1 1 d . . .
C12 C 0.2793(6) 0.4705(4) 0.3604(3) 0.0253(15) Uani 1 1 d . . .
H12 H 0.2244 0.4861 0.4085 0.030 Uiso 1 1 calc R . .
C13 C 0.3078(6) 0.3745(4) 0.3416(3) 0.0226(14) Uani 1 1 d . . .
H13 H 0.2732 0.3235 0.3773 0.027 Uiso 1 1 calc R . .
C14 C 0.2342(6) 0.1105(4) 0.4103(3) 0.0144(13) Uani 1 1 d . . .
C15 C 0.2628(6) 0.1423(4) 0.4706(3) 0.0186(13) Uani 1 1 d . . .
H15 H 0.3573 0.1361 0.4728 0.022 Uiso 1 1 calc R . .
C16 C 0.1551(6) 0.1827(4) 0.5272(3) 0.0223(14) Uani 1 1 d . . .
H16 H 0.1756 0.2040 0.5682 0.027 Uiso 1 1 calc R . .
C17 C 0.0175(6) 0.1920(5) 0.5240(4) 0.0287(16) Uani 1 1 d . . .
H17 H -0.0566 0.2200 0.5627 0.034 Uiso 1 1 calc R . .
C18 C -0.0124(7) 0.1609(5) 0.4649(4) 0.0374(18) Uani 1 1 d . . .
H18 H -0.1072 0.1670 0.4633 0.045 Uiso 1 1 calc R . .
C19 C 0.0944(6) 0.1209(5) 0.4081(3) 0.0270(15) Uani 1 1 d . . .
H19 H 0.0726 0.1003 0.3671 0.032 Uiso 1 1 calc R . .
C20 C 0.4328(6) -0.0711(4) 0.3820(3) 0.0130(12) Uani 1 1 d . . .
C21 C 0.3799(6) -0.1055(4) 0.4555(3) 0.0184(13) Uani 1 1 d . . .
H21 H 0.3074 -0.0606 0.4851 0.022 Uiso 1 1 calc R . .
C22 C 0.4292(6) -0.2044(4) 0.4882(3) 0.0207(14) Uani 1 1 d . . .
H22 H 0.3884 -0.2263 0.5389 0.025 Uiso 1 1 calc R . .
C23 C 0.5374(6) -0.2706(4) 0.4470(3) 0.0230(15) Uani 1 1 d . . .
H23 H 0.5734 -0.3375 0.4695 0.028 Uiso 1 1 calc R . .
C24 C 0.5918(6) -0.2378(4) 0.3730(3) 0.0205(14) Uani 1 1 d . . .
H24 H 0.6651 -0.2827 0.3438 0.025 Uiso 1 1 calc R . .
C25 C 0.5407(6) -0.1401(4) 0.3407(3) 0.0168(13) Uani 1 1 d . . .
H25 H 0.5794 -0.1191 0.2894 0.020 Uiso 1 1 calc R . .
C26 C 0.3289(6) 0.0196(4) 0.2582(3) 0.0145(13) Uani 1 1 d . . .
C27 C 0.2380(6) -0.0427(4) 0.2778(3) 0.0210(14) Uani 1 1 d . . .
H27 H 0.2069 -0.0662 0.3296 0.025 Uiso 1 1 calc R . .
C28 C 0.1918(7) -0.0713(4) 0.2226(4) 0.0269(15) Uani 1 1 d . . .
H28 H 0.1262 -0.1119 0.2368 0.032 Uiso 1 1 calc R . .
C29 C 0.2403(7) -0.0412(4) 0.1478(3) 0.0281(16) Uani 1 1 d . . .
H29 H 0.2078 -0.0606 0.1101 0.034 Uiso 1 1 calc R . .
C30 C 0.3363(7) 0.0172(4) 0.1267(3) 0.0293(16) Uani 1 1 d . . .
H30 H 0.3731 0.0353 0.0746 0.035 Uiso 1 1 calc R . .
C31 C 0.3788(6) 0.0494(4) 0.1819(3) 0.0218(14) Uani 1 1 d . . .
H31 H 0.4421 0.0917 0.1675 0.026 Uiso 1 1 calc R . .
Cl1' Cl 0.71219(18) 1.12423(11) 0.05234(8) 0.0289(4) Uani 1 1 d . . .
P1' P 0.91564(15) 0.55707(10) 0.19393(8) 0.0118(3) Uani 1 1 d . . .
O1' O 0.9127(4) 0.6634(3) 0.23558(19) 0.0160(9) Uani 1 1 d . . .
C1' C 1.0095(6) 0.7210(4) 0.1993(3) 0.0181(13) Uani 1 1 d . . .
H1' H 1.0528 0.7336 0.2385 0.022 Uiso 1 1 calc R . .
C2' C 1.1233(6) 0.6559(4) 0.1464(3) 0.0159(13) Uani 1 1 d . . .
C3' C 1.0930(6) 0.5681(4) 0.1398(3) 0.0134(12) Uani 1 1 d . . .
C4' C 1.1849(6) 0.5054(4) 0.0885(3) 0.0174(13) Uani 1 1 d . . .
H4' H 1.1647 0.4453 0.0825 0.021 Uiso 1 1 calc R . .
C5' C 1.3073(6) 0.5322(4) 0.0460(3) 0.0187(14) Uani 1 1 d . . .
H5' H 1.3712 0.4894 0.0116 0.022 Uiso 1 1 calc R . .
C6' C 1.3355(6) 0.6197(4) 0.0538(3) 0.0196(14) Uani 1 1 d . . .
H6' H 1.4188 0.6371 0.0245 0.024 Uiso 1 1 calc R . .
C7' C 1.2449(6) 0.6825(4) 0.1032(3) 0.0229(14) Uani 1 1 d . . .
H7' H 1.2646 0.7433 0.1081 0.028 Uiso 1 1 calc R . .
C8' C 0.9393(6) 0.8225(4) 0.1602(3) 0.0120(12) Uani 1 1 d . . .
C9' C 0.9402(6) 0.8402(4) 0.0827(3) 0.0217(14) Uani 1 1 d . . .
H9' H 0.9903 0.7884 0.0523 0.026 Uiso 1 1 calc R . .
C10' C 0.8696(7) 0.9319(4) 0.0496(3) 0.0239(15) Uani 1 1 d . . .
H10' H 0.8689 0.9430 -0.0030 0.029 Uiso 1 1 calc R . .
C11' C 0.8002(6) 1.0066(4) 0.0945(3) 0.0198(14) Uani 1 1 d . . .
C12' C 0.7980(6) 0.9922(4) 0.1706(3) 0.0235(15) Uani 1 1 d . . .
H12' H 0.7491 1.0448 0.2005 0.028 Uiso 1 1 calc R . .
C13' C 0.8685(6) 0.8993(4) 0.2033(3) 0.0201(14) Uani 1 1 d . . .
H13' H 0.8680 0.8886 0.2560 0.024 Uiso 1 1 calc R . .
C14' C 0.7820(6) 0.6339(4) 0.1416(3) 0.0154(13) Uani 1 1 d . . .
C15' C 0.8117(6) 0.6496(4) 0.0630(3) 0.0164(13) Uani 1 1 d . . .
H15' H 0.8989 0.6144 0.0359 0.020 Uiso 1 1 calc R . .
C16' C 0.7146(6) 0.7167(4) 0.0239(3) 0.0204(14) Uani 1 1 d . . .
H16' H 0.7350 0.7260 -0.0299 0.024 Uiso 1 1 calc R . .
C17' C 0.5880(6) 0.7702(4) 0.0627(3) 0.0205(14) Uani 1 1 d . . .
H17' H 0.5225 0.8172 0.0359 0.025 Uiso 1 1 calc R . .
C18' C 0.5589(6) 0.7539(4) 0.1409(3) 0.0195(14) Uani 1 1 d . . .
H18' H 0.4722 0.7897 0.1681 0.023 Uiso 1 1 calc R . .
C19' C 0.6532(6) 0.6871(4) 0.1796(3) 0.0160(13) Uani 1 1 d . . .
H19' H 0.6308 0.6766 0.2334 0.019 Uiso 1 1 calc R . .
C20' C 0.8472(6) 0.5071(4) 0.2927(3) 0.0132(12) Uani 1 1 d . . .
C21' C 0.7267(6) 0.4720(4) 0.3092(3) 0.0170(13) Uani 1 1 d . . .
H21' H 0.6810 0.4738 0.2696 0.020 Uiso 1 1 calc R . .
C22' C 0.6725(7) 0.4347(4) 0.3822(3) 0.0243(15) Uani 1 1 d . . .
H22' H 0.5872 0.4143 0.3931 0.029 Uiso 1 1 calc R . .
C23' C 0.7417(7) 0.4268(5) 0.4394(3) 0.0325(17) Uani 1 1 d . . .
H23' H 0.7062 0.3988 0.4895 0.039 Uiso 1 1 calc R . .
C24' C 0.8627(7) 0.4600(5) 0.4237(4) 0.0360(18) Uani 1 1 d . . .
H24' H 0.9113 0.4541 0.4629 0.043 Uiso 1 1 calc R . .
C25' C 0.9134(7) 0.5017(4) 0.3510(3) 0.0238(15) Uani 1 1 d . . .
H25' H 0.9947 0.5270 0.3411 0.029 Uiso 1 1 calc R . .
C26' C 0.9344(6) 0.4288(4) 0.1634(3) 0.0156(13) Uani 1 1 d . . .
C27' C 0.8623(6) 0.4097(4) 0.1160(3) 0.0164(13) Uani 1 1 d . . .
H27' H 0.7958 0.4637 0.0947 0.020 Uiso 1 1 calc R . .
C28' C 0.8849(6) 0.3126(4) 0.0985(3) 0.0216(14) Uani 1 1 d . . .
H28' H 0.8344 0.3016 0.0652 0.026 Uiso 1 1 calc R . .
C29' C 0.9792(7) 0.2327(5) 0.1289(3) 0.0260(15) Uani 1 1 d . . .
H29' H 0.9936 0.1665 0.1173 0.031 Uiso 1 1 calc R . .
C30' C 1.0531(6) 0.2504(4) 0.1768(3) 0.0227(14) Uani 1 1 d . . .
H30' H 1.1202 0.1962 0.1974 0.027 Uiso 1 1 calc R . .
C31' C 1.0298(6) 0.3461(4) 0.1947(3) 0.0162(13) Uani 1 1 d . . .
H31' H 1.0791 0.3564 0.2289 0.019 Uiso 1 1 calc R . .


_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 C11 1.758(6) . ?
P1 O1 1.817(4) . ?
P1 C14 1.824(6) . ?
P1 C3 1.848(5) . ?
P1 C26 1.852(5) . ?
P1 C20 1.920(5) . ?
O1 C1 1.394(6) . ?
C1 C8 1.507(8) . ?
C1 C2 1.516(8) . ?
C1 H1 1.0000 . ?
C2 C7 1.384(8) . ?
C2 C3 1.392(7) . ?
C3 C4 1.396(7) . ?
C4 C5 1.385(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.377(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.381(8) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.382(8) . ?
C8 C13 1.394(8) . ?
C9 C10 1.375(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.372(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.377(8) . ?
C12 C13 1.380(8) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.392(7) . ?
C14 C19 1.397(8) . ?
C15 C16 1.383(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.372(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.379(9) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.370(7) . ?
C20 C25 1.407(8) . ?
C21 C22 1.393(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.377(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(7) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.380(8) . ?
C26 C31 1.392(8) . ?
C27 C28 1.383(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.366(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.379(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.388(8) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
Cl1' C11' 1.760(6) . ?
P1' O1' 1.788(4) . ?
P1' C14' 1.827(6) . ?
P1' C20' 1.849(5) . ?
P1' C3' 1.861(6) . ?
P1' C26' 1.922(5) . ?
O1' C1' 1.402(6) . ?
C1' C2' 1.516(8) . ?
C1' C8' 1.519(7) . ?
C1' H1' 1.0000 . ?
C2' C3' 1.378(7) . ?
C2' C7' 1.396(8) . ?
C3' C4' 1.394(8) . ?
C4' C5' 1.401(8) . ?
C4' H4' 0.9500 . ?
C5' C6' 1.370(8) . ?
C5' H5' 0.9500 . ?
C6' C7' 1.370(8) . ?
C6' H6' 0.9500 . ?
C7' H7' 0.9500 . ?
C8' C13' 1.380(7) . ?
C8' C9' 1.397(7) . ?
C9' C10' 1.381(8) . ?
C9' H9' 0.9500 . ?
C10' C11' 1.376(8) . ?
C10' H10' 0.9500 . ?
C11' C12' 1.371(8) . ?
C12' C13' 1.390(8) . ?
C12' H12' 0.9500 . ?
C13' H13' 0.9500 . ?
C14' C15' 1.387(7) . ?
C14' C19' 1.394(8) . ?
C15' C16' 1.390(8) . ?
C15' H15' 0.9500 . ?
C16' C17' 1.387(8) . ?
C16' H16' 0.9500 . ?
C17' C18' 1.381(8) . ?
C17' H17' 0.9500 . ?
C18' C19' 1.365(8) . ?
C18' H18' 0.9500 . ?
C19' H19' 0.9500 . ?
C20' C25' 1.382(8) . ?
C20' C21' 1.388(8) . ?
C21' C22' 1.377(8) . ?
C21' H21' 0.9500 . ?
C22' C23' 1.376(9) . ?
C22' H22' 0.9500 . ?
C23' C24' 1.379(9) . ?
C23' H23' 0.9500 . ?
C24' C25' 1.383(8) . ?
C24' H24' 0.9500 . ?
C25' H25' 0.9500 . ?
C26' C27' 1.375(7) . ?
C26' C31' 1.407(8) . ?
C27' C28' 1.394(8) . ?
C27' H27' 0.9500 . ?
C28' C29' 1.373(8) . ?
C28' H28' 0.9500 . ?
C29' C30' 1.386(8) . ?
C29' H29' 0.9500 . ?
C30' C31' 1.378(8) . ?
C30' H30' 0.9500 . ?
C31' H31' 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
O1 P1 C14 85.8(2) . . ?
O1 P1 C3 85.7(2) . . ?
C14 P1 C3 116.5(2) . . ?
O1 P1 C26 86.8(2) . . ?
C14 P1 C26 116.0(3) . . ?
C3 P1 C26 126.1(2) . . ?
O1 P1 C20 177.0(2) . . ?
C14 P1 C20 96.7(2) . . ?
C3 P1 C20 94.5(2) . . ?
C26 P1 C20 90.7(2) . . ?
C1 O1 P1 118.6(3) . . ?
O1 C1 C8 113.5(5) . . ?
O1 C1 C2 107.1(4) . . ?
C8 C1 C2 110.7(4) . . ?
O1 C1 H1 108.5 . . ?
C8 C1 H1 108.5 . . ?
C2 C1 H1 108.5 . . ?
C7 C2 C3 120.3(5) . . ?
C7 C2 C1 125.8(5) . . ?
C3 C2 C1 113.8(5) . . ?
C2 C3 C4 119.6(5) . . ?
C2 C3 P1 113.9(4) . . ?
C4 C3 P1 126.5(4) . . ?
C5 C4 C3 119.1(5) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C6 C5 C4 121.3(5) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 119.6(5) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C6 C7 C2 120.1(5) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
C9 C8 C13 118.7(5) . . ?
C9 C8 C1 120.5(5) . . ?
C13 C8 C1 120.5(5) . . ?
C10 C9 C8 121.2(5) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C11 C10 C9 119.2(5) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C10 C11 C12 121.3(5) . . ?
C10 C11 Cl1 119.2(5) . . ?
C12 C11 Cl1 119.6(5) . . ?
C11 C12 C13 119.2(5) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C12 C13 C8 120.4(5) . . ?
C12 C13 H13 119.8 . . ?
C8 C13 H13 119.8 . . ?
C15 C14 C19 118.5(5) . . ?
C15 C14 P1 119.6(4) . . ?
C19 C14 P1 121.7(4) . . ?
C16 C15 C14 120.7(5) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C17 C16 C15 119.8(6) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C18 C17 C16 120.2(6) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.4(6) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C14 120.4(6) . . ?
C18 C19 H19 119.8 . . ?
C14 C19 H19 119.8 . . ?
C21 C20 C25 116.9(5) . . ?
C21 C20 P1 125.1(4) . . ?
C25 C20 P1 118.0(4) . . ?
C20 C21 C22 122.1(5) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 H21 119.0 . . ?
C23 C22 C21 120.2(5) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C22 118.8(5) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C23 C24 C25 120.6(6) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C20 121.5(5) . . ?
C24 C25 H25 119.2 . . ?
C20 C25 H25 119.2 . . ?
C27 C26 C31 118.9(5) . . ?
C27 C26 P1 119.7(4) . . ?
C31 C26 P1 121.3(4) . . ?
C26 C27 C28 120.6(6) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C29 C28 C27 120.1(6) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 120.3(5) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C31 119.8(6) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C30 C31 C26 120.1(6) . . ?
C30 C31 H31 119.9 . . ?
C26 C31 H31 119.9 . . ?
O1' P1' C14' 91.1(2) . . ?
O1' P1' C20' 83.5(2) . . ?
C14' P1' C20' 115.0(3) . . ?
O1' P1' C3' 85.6(2) . . ?
C14' P1' C3' 110.1(2) . . ?
C20' P1' C3' 133.7(2) . . ?
O1' P1' C26' 169.9(2) . . ?
C14' P1' C26' 98.5(2) . . ?
C20' P1' C26' 89.5(2) . . ?
C3' P1' C26' 93.9(2) . . ?
C1' O1' P1' 117.9(3) . . ?
O1' C1' C2' 106.5(4) . . ?
O1' C1' C8' 111.8(5) . . ?
C2' C1' C8' 114.0(4) . . ?
O1' C1' H1' 108.1 . . ?
C2' C1' H1' 108.1 . . ?
C8' C1' H1' 108.1 . . ?
C3' C2' C7' 121.1(5) . . ?
C3' C2' C1' 113.9(5) . . ?
C7' C2' C1' 124.9(5) . . ?
C2' C3' C4' 119.3(5) . . ?
C2' C3' P1' 113.1(4) . . ?
C4' C3' P1' 127.2(4) . . ?
C3' C4' C5' 119.2(5) . . ?
C3' C4' H4' 120.4 . . ?
C5' C4' H4' 120.4 . . ?
C6' C5' C4' 120.5(5) . . ?
C6' C5' H5' 119.7 . . ?
C4' C5' H5' 119.7 . . ?
C5' C6' C7' 120.7(5) . . ?
C5' C6' H6' 119.6 . . ?
C7' C6' H6' 119.6 . . ?
C6' C7' C2' 119.2(5) . . ?
C6' C7' H7' 120.4 . . ?
C2' C7' H7' 120.4 . . ?
C13' C8' C9' 118.7(5) . . ?
C13' C8' C1' 118.7(5) . . ?
C9' C8' C1' 122.5(5) . . ?
C10' C9' C8' 121.1(5) . . ?
C10' C9' H9' 119.5 . . ?
C8' C9' H9' 119.5 . . ?
C11' C10' C9' 118.5(5) . . ?
C11' C10' H10' 120.8 . . ?
C9' C10' H10' 120.8 . . ?
C12' C11' C10' 122.0(5) . . ?
C12' C11' Cl1' 119.3(4) . . ?
C10' C11' Cl1' 118.7(4) . . ?
C11' C12' C13' 119.0(5) . . ?
C11' C12' H12' 120.5 . . ?
C13' C12' H12' 120.5 . . ?
C8' C13' C12' 120.7(5) . . ?
C8' C13' H13' 119.6 . . ?
C12' C13' H13' 119.6 . . ?
C15' C14' C19' 118.3(5) . . ?
C15' C14' P1' 120.7(4) . . ?
C19' C14' P1' 120.6(4) . . ?
C14' C15' C16' 120.2(5) . . ?
C14' C15' H15' 119.9 . . ?
C16' C15' H15' 119.9 . . ?
C17' C16' C15' 120.6(5) . . ?
C17' C16' H16' 119.7 . . ?
C15' C16' H16' 119.7 . . ?
C18' C17' C16' 118.9(5) . . ?
C18' C17' H17' 120.6 . . ?
C16' C17' H17' 120.6 . . ?
C19' C18' C17' 120.7(6) . . ?
C19' C18' H18' 119.6 . . ?
C17' C18' H18' 119.6 . . ?
C18' C19' C14' 121.3(5) . . ?
C18' C19' H19' 119.4 . . ?
C14' C19' H19' 119.4 . . ?
C25' C20' C21' 118.4(5) . . ?
C25' C20' P1' 122.2(4) . . ?
C21' C20' P1' 119.4(4) . . ?
C22' C21' C20' 120.9(5) . . ?
C22' C21' H21' 119.5 . . ?
C20' C21' H21' 119.5 . . ?
C23' C22' C21' 120.1(6) . . ?
C23' C22' H22' 119.9 . . ?
C21' C22' H22' 119.9 . . ?
C22' C23' C24' 119.6(6) . . ?
C22' C23' H23' 120.2 . . ?
C24' C23' H23' 120.2 . . ?
C23' C24' C25' 120.1(6) . . ?
C23' C24' H24' 119.9 . . ?
C25' C24' H24' 119.9 . . ?
C20' C25' C24' 120.7(6) . . ?
C20' C25' H25' 119.7 . . ?
C24' C25' H25' 119.7 . . ?
C27' C26' C31' 117.3(5) . . ?
C27' C26' P1' 126.7(4) . . ?
C31' C26' P1' 115.9(4) . . ?
C26' C27' C28' 121.2(5) . . ?
C26' C27' H27' 119.4 . . ?
C28' C27' H27' 119.4 . . ?
C29' C28' C27' 120.9(5) . . ?
C29' C28' H28' 119.5 . . ?
C27' C28' H28' 119.5 . . ?
C28' C29' C30' 118.7(5) . . ?
C28' C29' H29' 120.6 . . ?
C30' C29' H29' 120.6 . . ?
C31' C30' C29' 120.4(6) . . ?
C31' C30' H30' 119.8 . . ?
C29' C30' H30' 119.8 . . ?
C30' C31' C26' 121.4(5) . . ?
C30' C31' H31' 119.3 . . ?
C26' C31' H31' 119.3 . . ?

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
C14 P1 O1 C1 126.6(4) . . . . ?
C3 P1 O1 C1 9.6(4) . . . . ?
C26 P1 O1 C1 -117.1(4) . . . . ?
C20 P1 O1 C1 -84(4) . . . . ?
P1 O1 C1 C8 -132.8(4) . . . . ?
P1 O1 C1 C2 -10.3(5) . . . . ?
O1 C1 C2 C7 -172.3(5) . . . . ?
C8 C1 C2 C7 -48.1(7) . . . . ?
O1 C1 C2 C3 5.2(6) . . . . ?
C8 C1 C2 C3 129.4(5) . . . . ?
C7 C2 C3 C4 0.1(7) . . . . ?
C1 C2 C3 C4 -177.6(5) . . . . ?
C7 C2 C3 P1 179.2(4) . . . . ?
C1 C2 C3 P1 1.5(6) . . . . ?
O1 P1 C3 C2 -5.7(4) . . . . ?
C14 P1 C3 C2 -88.9(4) . . . . ?
C26 P1 C3 C2 77.1(4) . . . . ?
C20 P1 C3 C2 171.3(4) . . . . ?
O1 P1 C3 C4 173.3(5) . . . . ?
C14 P1 C3 C4 90.1(5) . . . . ?
C26 P1 C3 C4 -103.9(5) . . . . ?
C20 P1 C3 C4 -9.7(5) . . . . ?
C2 C3 C4 C5 -0.2(7) . . . . ?
P1 C3 C4 C5 -179.2(4) . . . . ?
C3 C4 C5 C6 0.4(8) . . . . ?
C4 C5 C6 C7 -0.5(8) . . . . ?
C5 C6 C7 C2 0.3(8) . . . . ?
C3 C2 C7 C6 -0.1(8) . . . . ?
C1 C2 C7 C6 177.3(5) . . . . ?
O1 C1 C8 C9 -146.3(5) . . . . ?
C2 C1 C8 C9 93.2(6) . . . . ?
O1 C1 C8 C13 39.8(7) . . . . ?
C2 C1 C8 C13 -80.6(6) . . . . ?
C13 C8 C9 C10 0.7(8) . . . . ?
C1 C8 C9 C10 -173.3(5) . . . . ?
C8 C9 C10 C11 1.2(8) . . . . ?
C9 C10 C11 C12 -3.0(9) . . . . ?
C9 C10 C11 Cl1 178.4(4) . . . . ?
C10 C11 C12 C13 2.7(9) . . . . ?
Cl1 C11 C12 C13 -178.7(5) . . . . ?
C11 C12 C13 C8 -0.8(9) . . . . ?
C9 C8 C13 C12 -0.9(9) . . . . ?
C1 C8 C13 C12 173.1(5) . . . . ?
O1 P1 C14 C15 -98.1(4) . . . . ?
C3 P1 C14 C15 -15.0(5) . . . . ?
C26 P1 C14 C15 177.5(4) . . . . ?
C20 P1 C14 C15 83.5(5) . . . . ?
O1 P1 C14 C19 77.5(5) . . . . ?
C3 P1 C14 C19 160.5(4) . . . . ?
C26 P1 C14 C19 -6.9(6) . . . . ?
C20 P1 C14 C19 -101.0(5) . . . . ?
C19 C14 C15 C16 0.4(8) . . . . ?
P1 C14 C15 C16 176.1(4) . . . . ?
C14 C15 C16 C17 -0.2(9) . . . . ?
C15 C16 C17 C18 0.2(9) . . . . ?
C16 C17 C18 C19 -0.5(10) . . . . ?
C17 C18 C19 C14 0.7(10) . . . . ?
C15 C14 C19 C18 -0.7(9) . . . . ?
P1 C14 C19 C18 -176.3(5) . . . . ?
O1 P1 C20 C21 -156(4) . . . . ?
C14 P1 C20 C21 -7.0(5) . . . . ?
C3 P1 C20 C21 110.4(5) . . . . ?
C26 P1 C20 C21 -123.2(5) . . . . ?
O1 P1 C20 C25 28(4) . . . . ?
C14 P1 C20 C25 176.5(4) . . . . ?
C3 P1 C20 C25 -66.1(4) . . . . ?
C26 P1 C20 C25 60.2(4) . . . . ?
C25 C20 C21 C22 -0.5(8) . . . . ?
P1 C20 C21 C22 -177.0(4) . . . . ?
C20 C21 C22 C23 1.7(9) . . . . ?
C21 C22 C23 C24 -1.9(9) . . . . ?
C22 C23 C24 C25 0.9(9) . . . . ?
C23 C24 C25 C20 0.3(9) . . . . ?
C21 C20 C25 C24 -0.6(8) . . . . ?
P1 C20 C25 C24 176.2(4) . . . . ?
O1 P1 C26 C27 -128.7(5) . . . . ?
C14 P1 C26 C27 -44.9(5) . . . . ?
C3 P1 C26 C27 149.1(4) . . . . ?
C20 P1 C26 C27 52.9(5) . . . . ?
O1 P1 C26 C31 49.5(5) . . . . ?
C14 P1 C26 C31 133.3(5) . . . . ?
C3 P1 C26 C31 -32.8(6) . . . . ?
C20 P1 C26 C31 -128.9(5) . . . . ?
C31 C26 C27 C28 -3.1(8) . . . . ?
P1 C26 C27 C28 175.1(4) . . . . ?
C26 C27 C28 C29 2.6(9) . . . . ?
C27 C28 C29 C30 0.4(9) . . . . ?
C28 C29 C30 C31 -2.9(9) . . . . ?
C29 C30 C31 C26 2.4(9) . . . . ?
C27 C26 C31 C30 0.6(8) . . . . ?
P1 C26 C31 C30 -177.6(4) . . . . ?
C14' P1' O1' C1' -93.1(4) . . . . ?
C20' P1' O1' C1' 151.8(4) . . . . ?
C3' P1' O1' C1' 16.9(4) . . . . ?
C26' P1' O1' C1' 105.0(13) . . . . ?
P1' O1' C1' C2' -17.9(5) . . . . ?
P1' O1' C1' C8' 107.1(4) . . . . ?
O1' C1' C2' C3' 8.7(6) . . . . ?
C8' C1' C2' C3' -115.1(5) . . . . ?
O1' C1' C2' C7' -175.5(5) . . . . ?
C8' C1' C2' C7' 60.8(7) . . . . ?
C7' C2' C3' C4' -0.7(8) . . . . ?
C1' C2' C3' C4' 175.4(5) . . . . ?
C7' C2' C3' P1' -172.9(4) . . . . ?
C1' C2' C3' P1' 3.1(6) . . . . ?
O1' P1' C3' C2' -10.6(4) . . . . ?
C14' P1' C3' C2' 79.0(4) . . . . ?
C20' P1' C3' C2' -87.3(5) . . . . ?
C26' P1' C3' C2' 179.6(4) . . . . ?
O1' P1' C3' C4' 177.9(5) . . . . ?
C14' P1' C3' C4' -92.5(5) . . . . ?
C20' P1' C3' C4' 101.2(5) . . . . ?
C26' P1' C3' C4' 8.1(5) . . . . ?
C2' C3' C4' C5' 1.3(8) . . . . ?
P1' C3' C4' C5' 172.3(4) . . . . ?
C3' C4' C5' C6' -1.0(8) . . . . ?
C4' C5' C6' C7' 0.1(9) . . . . ?
C5' C6' C7' C2' 0.5(8) . . . . ?
C3' C2' C7' C6' -0.2(8) . . . . ?
C1' C2' C7' C6' -175.8(5) . . . . ?
O1' C1' C8' C13' 79.4(6) . . . . ?
C2' C1' C8' C13' -159.7(5) . . . . ?
O1' C1' C8' C9' -98.7(6) . . . . ?
C2' C1' C8' C9' 22.2(7) . . . . ?
C13' C8' C9' C10' -1.3(8) . . . . ?
C1' C8' C9' C10' 176.8(5) . . . . ?
C8' C9' C10' C11' 1.3(9) . . . . ?
C9' C10' C11' C12' -0.8(9) . . . . ?
C9' C10' C11' Cl1' 179.0(5) . . . . ?
C10' C11' C12' C13' 0.3(9) . . . . ?
Cl1' C11' C12' C13' -179.6(5) . . . . ?
C9' C8' C13' C12' 0.8(8) . . . . ?
C1' C8' C13' C12' -177.4(5) . . . . ?
C11' C12' C13' C8' -0.3(9) . . . . ?
O1' P1' C14' C15' 116.9(4) . . . . ?
C20' P1' C14' C15' -159.8(4) . . . . ?
C3' P1' C14' C15' 31.1(5) . . . . ?
C26' P1' C14' C15' -66.3(5) . . . . ?
O1' P1' C14' C19' -56.0(4) . . . . ?
C20' P1' C14' C19' 27.4(5) . . . . ?
C3' P1' C14' C19' -141.8(4) . . . . ?
C26' P1' C14' C19' 120.9(4) . . . . ?
C19' C14' C15' C16' -0.2(8) . . . . ?
P1' C14' C15' C16' -173.1(4) . . . . ?
C14' C15' C16' C17' 1.3(8) . . . . ?
C15' C16' C17' C18' -1.4(8) . . . . ?
C16' C17' C18' C19' 0.5(8) . . . . ?
C17' C18' C19' C14' 0.6(8) . . . . ?
C15' C14' C19' C18' -0.8(8) . . . . ?
P1' C14' C19' C18' 172.2(4) . . . . ?
O1' P1' C20' C25' -53.0(5) . . . . ?
C14' P1' C20' C25' -141.2(5) . . . . ?
C3' P1' C20' C25' 24.6(6) . . . . ?
C26' P1' C20' C25' 119.6(5) . . . . ?
O1' P1' C20' C21' 128.1(4) . . . . ?
C14' P1' C20' C21' 39.9(5) . . . . ?
C3' P1' C20' C21' -154.3(4) . . . . ?
C26' P1' C20' C21' -59.3(5) . . . . ?
C25' C20' C21' C22' 1.3(8) . . . . ?
P1' C20' C21' C22' -179.7(4) . . . . ?
C20' C21' C22' C23' -3.3(9) . . . . ?
C21' C22' C23' C24' 2.3(9) . . . . ?
C22' C23' C24' C25' 0.6(10) . . . . ?
C21' C20' C25' C24' 1.7(9) . . . . ?
P1' C20' C25' C24' -177.3(5) . . . . ?
C23' C24' C25' C20' -2.6(10) . . . . ?
O1' P1' C26' C27' 161.6(10) . . . . ?
C14' P1' C26' C27' -0.2(6) . . . . ?
C20' P1' C26' C27' 115.1(5) . . . . ?
C3' P1' C26' C27' -111.2(5) . . . . ?
O1' P1' C26' C31' -16.9(15) . . . . ?
C14' P1' C26' C31' -178.6(4) . . . . ?
C20' P1' C26' C31' -63.3(4) . . . . ?
C3' P1' C26' C31' 70.4(4) . . . . ?
C31' C26' C27' C28' -1.2(8) . . . . ?
P1' C26' C27' C28' -179.6(4) . . . . ?
C26' C27' C28' C29' 0.6(9) . . . . ?
C27' C28' C29' C30' -0.7(9) . . . . ?
C28' C29' C30' C31' 1.4(9) . . . . ?
C29' C30' C31' C26' -2.0(9) . . . . ?
C27' C26' C31' C30' 1.9(8) . . . . ?
P1' C26' C31' C30' -179.5(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.845
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.845
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.078
_database_code_depnum_ccdc_archive 'CCDC 1001501'
#######################################################################
#
#                 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_ag_61

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H25 As Cl O1, SO3CF3'
_chemical_formula_sum            'C32 H25 As Cl F3 O4 S'
_chemical_formula_weight         672.95

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'
As As 0.0499 2.0058 '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'
S S 0.1246 0.1234 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   9.6419(2)
_cell_length_b                   14.7407(4)
_cell_length_c                   20.9802(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.8490(10)
_cell_angle_gamma                90.00
_cell_volume                     2980.33(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    9884
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      26.08

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.39
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1368
_exptl_absorpt_coefficient_mu    1.355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5807
_exptl_absorpt_correction_T_max  0.6200
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41767
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5255
_reflns_number_gt                4116
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0509P)²+8.5966P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5255
_refine_ls_number_parameters     410
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_ref         0.1385
_refine_ls_wR_factor_gt          0.1273
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.060
_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
As1 As 0.45072(4) 0.25902(3) 0.12658(2) 0.03408(15) Uani 1 1 d . . .
Cl1 Cl 1.09733(18) 0.56218(11) 0.14491(10) 0.0842(5) Uani 1 1 d . . .
O1 O 0.6275(4) 0.2735(3) 0.02571(18) 0.0512(9) Uani 1 1 d . . .
H1 H 0.619(6) 0.250(4) -0.006(3) 0.054(18) Uiso 1 1 d . . .
C1 C 0.5022(5) 0.3846(3) 0.1256(2) 0.0365(10) Uani 1 1 d . . .
C2 C 0.5970(5) 0.4148(3) 0.1717(2) 0.0440(11) Uani 1 1 d . . .
H2 H 0.6384 0.3741 0.2003 0.053 Uiso 1 1 calc R . .
C3 C 0.6297(6) 0.5061(4) 0.1748(3) 0.0569(14) Uani 1 1 d . . .
H3QH H 0.6935 0.5271 0.2056 0.068 Uiso 1 1 calc R . .
C4 C 0.5680(7) 0.5657(4) 0.1326(3) 0.0678(16) Uani 1 1 d . . .
H4 H 0.5891 0.6272 0.1352 0.081 Uiso 1 1 calc R . .
C5 C 0.4762(7) 0.5354(4) 0.0869(3) 0.0738(18) Uani 1 1 d . . .
H5 H 0.4356 0.5764 0.0582 0.089 Uiso 1 1 calc R . .
C6 C 0.4424(6) 0.4446(4) 0.0824(3) 0.0560(14) Uani 1 1 d . . .
H6 H 0.3803 0.4242 0.0508 0.067 Uiso 1 1 calc R . .
C7 C 0.3297(5) 0.2473(3) 0.1981(2) 0.0394(10) Uani 1 1 d . . .
C8 C 0.3565(6) 0.2962(4) 0.2529(2) 0.0530(13) Uani 1 1 d . . .
H8 H 0.4327 0.3349 0.2558 0.064 Uiso 1 1 calc R . .
C9 C 0.2694(7) 0.2877(4) 0.3033(3) 0.0666(16) Uani 1 1 d . . .
H9 H 0.2880 0.3201 0.3407 0.080 Uiso 1 1 calc R . .
C10 C 0.1555(6) 0.2318(4) 0.2990(3) 0.0603(15) Uani 1 1 d . . .
H10 H 0.0950 0.2280 0.3326 0.072 Uiso 1 1 calc R . .
C11 C 0.1318(5) 0.1817(4) 0.2446(2) 0.0560(14) Uani 1 1 d . . .
H11 H 0.0565 0.1423 0.2421 0.067 Uiso 1 1 calc R . .
C12 C 0.2169(5) 0.1887(4) 0.1941(2) 0.0481(12) Uani 1 1 d . . .
H12 H 0.1996 0.1546 0.1574 0.058 Uiso 1 1 calc R . .
C13 C 0.3377(5) 0.2194(3) 0.0551(2) 0.0403(11) Uani 1 1 d . . .
C14 C 0.2151(5) 0.2655(4) 0.0396(2) 0.0483(12) Uani 1 1 d . . .
H14 H 0.1918 0.3182 0.0612 0.058 Uiso 1 1 calc R . .
C15 C 0.1286(5) 0.2313(5) -0.0086(2) 0.0607(16) Uani 1 1 d . . .
H15 H 0.0474 0.2620 -0.0201 0.073 Uiso 1 1 calc R . .
C16 C 0.1616(6) 0.1528(5) -0.0393(2) 0.0618(16) Uani 1 1 d . . .
H16 H 0.1017 0.1297 -0.0709 0.074 Uiso 1 1 calc R . .
C17 C 0.2822(6) 0.1082(4) -0.0236(3) 0.0647(16) Uani 1 1 d . . .
H17 H 0.3041 0.0550 -0.0449 0.078 Uiso 1 1 calc R . .
C18 C 0.3720(5) 0.1414(4) 0.0235(2) 0.0516(13) Uani 1 1 d . . .
H18 H 0.4546 0.1113 0.0336 0.062 Uiso 1 1 calc R . .
C19 C 0.6037(5) 0.1763(3) 0.1435(2) 0.0386(10) Uani 1 1 d . . .
C20 C 0.5854(5) 0.1152(3) 0.1934(2) 0.0493(12) Uani 1 1 d . . .
H20 H 0.5059 0.1179 0.2173 0.059 Uiso 1 1 calc R . .
C21 C 0.6861(6) 0.0508(4) 0.2071(3) 0.0635(16) Uani 1 1 d . . .
H21 H 0.6756 0.0108 0.2409 0.076 Uiso 1 1 calc R . .
C22 C 0.8017(6) 0.0460(4) 0.1709(3) 0.0648(16) Uani 1 1 d . . .
H22 H 0.8685 0.0018 0.1796 0.078 Uiso 1 1 calc R . .
C23 C 0.8193(5) 0.1062(4) 0.1217(3) 0.0565(14) Uani 1 1 d . . .
H23 H 0.8981 0.1020 0.0974 0.068 Uiso 1 1 calc R . .
C24 C 0.7219(5) 0.1734(3) 0.1074(2) 0.0426(11) Uani 1 1 d . . .
C25 C 0.7524(5) 0.2417(4) 0.0562(2) 0.0478(12) Uani 1 1 d . . .
H26 H 0.8075 0.2114 0.0240 0.057 Uiso 1 1 calc R . .
C26 C 0.8349(5) 0.3230(3) 0.0815(2) 0.0422(11) Uani 1 1 d . . .
C27 C 0.9129(5) 0.3203(4) 0.1379(2) 0.0500(12) Uani 1 1 d . . .
H28 H 0.9114 0.2683 0.1630 0.060 Uiso 1 1 calc R . .
C28 C 0.9930(5) 0.3934(4) 0.1576(3) 0.0570(14) Uani 1 1 d . . .
H29 H 1.0465 0.3899 0.1953 0.068 Uiso 1 1 calc R . .
C29 C 0.9936(5) 0.4709(4) 0.1217(3) 0.0548(14) Uani 1 1 d . . .
C30 C 0.9139(6) 0.4757(4) 0.0663(3) 0.0641(16) Uani 1 1 d . . .
H30 H 0.9122 0.5289 0.0424 0.077 Uiso 1 1 calc R . .
C31 C 0.8369(6) 0.4024(4) 0.0462(3) 0.0594(15) Uani 1 1 d . . .
H31 H 0.7850 0.4060 0.0082 0.071 Uiso 1 1 calc R . .
S1 S 0.7284(2) 0.19621(14) 0.86654(8) 0.0800(5) Uani 1 1 d . A .
O2 O 0.8534(5) 0.2274(4) 0.8951(2) 0.0978(17) Uani 1 1 d . . .
O3 O 0.7128(9) 0.2162(5) 0.8014(2) 0.145(3) Uani 1 1 d . . .
O4 O 0.6067(6) 0.2086(7) 0.9041(3) 0.169(4) Uani 1 1 d . . .
C32 C 0.7211(10) 0.0863(5) 0.8784(3) 0.099(3) Uani 1 1 d D . .
F1 F 0.687(2) 0.0779(17) 0.9389(8) 0.181(9) Uani 0.40 1 d PDU A 1
F2 F 0.655(2) 0.0303(19) 0.8357(13) 0.136(6) Uani 0.50 1 d PDU A 1
F3 F 0.854(2) 0.0450(15) 0.8505(19) 0.215(14) Uani 0.40 1 d PDU A 1
F1' F 0.805(2) 0.0458(9) 0.9187(9) 0.192(7) Uani 0.60 1 d PDU A 2
F2' F 0.605(2) 0.052(2) 0.8506(17) 0.202(13) Uani 0.50 1 d PDU A 2
F3' F 0.825(3) 0.070(2) 0.8335(12) 0.319(16) Uani 0.60 1 d PDU A 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
As1 C13 1.917(4) . ?
As1 C1 1.917(5) . ?
As1 C19 1.937(5) . ?
As1 C7 1.938(5) . ?
Cl1 C29 1.736(6) . ?
O1 C25 1.425(6) . ?
O1 H1 0.76(6) . ?
C1 C6 1.379(7) . ?
C1 C2 1.382(6) . ?
C2 C3 1.384(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.370(8) . ?
C3 H3QH 0.9300 . ?
C4 C5 1.359(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.380(8) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.374(7) . ?
C7 C12 1.389(7) . ?
C8 C9 1.378(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.373(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.373(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.365(7) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.373(7) . ?
C13 C14 1.393(7) . ?
C14 C15 1.384(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.367(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.367(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.382(7) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.388(6) . ?
C19 C20 1.397(7) . ?
C20 C21 1.381(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.371(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.377(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.391(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.509(7) . ?
C25 C26 1.525(7) . ?
C25 H26 0.9800 . ?
C26 C27 1.383(7) . ?
C26 C31 1.385(7) . ?
C27 C28 1.382(7) . ?
C27 H28 0.9300 . ?
C28 C29 1.370(8) . ?
C28 H29 0.9300 . ?
C29 C30 1.374(8) . ?
C30 C31 1.370(8) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
S1 O3 1.401(5) . ?
S1 O2 1.406(4) . ?
S1 O4 1.446(6) . ?
S1 C32 1.640(8) . ?
C32 F1' 1.294(12) . ?
C32 F1 1.325(15) . ?
C32 F2' 1.346(17) . ?
C32 F2 1.361(15) . ?
C32 F3' 1.419(18) . ?
C32 F3 1.550(16) . ?

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

C13 As1 C1 115.3(2) . . ?
C13 As1 C19 111.2(2) . . ?
C1 As1 C19 114.44(19) . . ?
C13 As1 C7 103.73(19) . . ?
C1 As1 C7 104.90(19) . . ?
C19 As1 C7 106.02(19) . . ?
C25 O1 H1 108(4) . . ?
C6 C1 C2 120.4(5) . . ?
C6 C1 As1 121.5(4) . . ?
C2 C1 As1 117.9(3) . . ?
C1 C2 C3 119.3(5) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C4 C3 C2 120.0(5) . . ?
C4 C3 H3QH 120.0 . . ?
C2 C3 H3QH 120.0 . . ?
C5 C4 C3 120.3(5) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.9(6) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 119.0(5) . . ?
C1 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C8 C7 C12 120.1(4) . . ?
C8 C7 As1 119.9(4) . . ?
C12 C7 As1 119.9(4) . . ?
C7 C8 C9 119.5(5) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C10 C9 C8 120.6(5) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 119.3(5) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C12 C11 C10 121.1(5) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C7 119.3(5) . . ?
C11 C12 H12 120.3 . . ?
C7 C12 H12 120.3 . . ?
C18 C13 C14 120.8(4) . . ?
C18 C13 As1 119.6(4) . . ?
C14 C13 As1 119.4(4) . . ?
C15 C14 C13 118.6(5) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C16 C15 C14 120.6(5) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 120.2(5) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C18 120.7(6) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C13 C18 C17 119.1(5) . . ?
C13 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C24 C19 C20 120.9(4) . . ?
C24 C19 As1 123.6(4) . . ?
C20 C19 As1 115.4(4) . . ?
C21 C20 C19 119.6(5) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C22 C21 C20 119.9(5) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.3(5) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C24 121.5(5) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C19 C24 C23 117.8(5) . . ?
C19 C24 C25 123.3(4) . . ?
C23 C24 C25 118.8(5) . . ?
O1 C25 C24 111.0(4) . . ?
O1 C25 C26 108.7(4) . . ?
C24 C25 C26 112.8(4) . . ?
O1 C25 H26 108.1 . . ?
C24 C25 H26 108.1 . . ?
C26 C25 H26 108.1 . . ?
C27 C26 C31 117.8(5) . . ?
C27 C26 C25 122.6(5) . . ?
C31 C26 C25 119.6(4) . . ?
C28 C27 C26 121.1(5) . . ?
C28 C27 H28 119.4 . . ?
C26 C27 H28 119.4 . . ?
C29 C28 C27 119.9(5) . . ?
C29 C28 H29 120.1 . . ?
C27 C28 H29 120.1 . . ?
C28 C29 C30 119.8(5) . . ?
C28 C29 Cl1 120.3(5) . . ?
C30 C29 Cl1 119.9(5) . . ?
C31 C30 C29 120.2(5) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C26 121.3(5) . . ?
C30 C31 H31 119.4 . . ?
C26 C31 H31 119.4 . . ?
O3 S1 O2 114.2(4) . . ?
O3 S1 O4 116.2(5) . . ?
O2 S1 O4 115.2(4) . . ?
O3 S1 C32 110.6(4) . . ?
O2 S1 C32 107.4(4) . . ?
O4 S1 C32 90.1(6) . . ?
F1' C32 F1 59.9(11) . . ?
F1' C32 F2' 127(2) . . ?
F1 C32 F2' 98.7(19) . . ?
F1' C32 F2 114.6(17) . . ?
F1 C32 F2 116.7(18) . . ?
F1' C32 F3' 85.2(16) . . ?
F1 C32 F3' 145.1(18) . . ?
F2' C32 F3' 104.2(17) . . ?
F2 C32 F3' 77.4(17) . . ?
F1' C32 F3 63.9(16) . . ?
F1 C32 F3 123.8(19) . . ?
F2' C32 F3 112.2(17) . . ?
F2 C32 F3 83.4(16) . . ?
F1' C32 S1 121.8(7) . . ?
F1 C32 S1 104.5(12) . . ?
F2' C32 S1 110.0(18) . . ?
F2 C32 S1 121.4(16) . . ?
F3' C32 S1 92.0(13) . . ?
F3 C32 S1 106.9(11) . . ?

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
C13 As1 C1 C6 10.6(5) . . . . ?
C19 As1 C1 C6 141.4(4) . . . . ?
C7 As1 C1 C6 -102.8(4) . . . . ?
C13 As1 C1 C2 -172.4(3) . . . . ?
C19 As1 C1 C2 -41.6(4) . . . . ?
C7 As1 C1 C2 74.2(4) . . . . ?
C6 C1 C2 C3 1.1(7) . . . . ?
As1 C1 C2 C3 -175.9(4) . . . . ?
C1 C2 C3 C4 0.1(8) . . . . ?
C2 C3 C4 C5 -1.0(9) . . . . ?
C3 C4 C5 C6 0.6(10) . . . . ?
C2 C1 C6 C5 -1.5(8) . . . . ?
As1 C1 C6 C5 175.4(5) . . . . ?
C4 C5 C6 C1 0.7(10) . . . . ?
C13 As1 C7 C8 -158.4(4) . . . . ?
C1 As1 C7 C8 -37.0(5) . . . . ?
C19 As1 C7 C8 84.4(4) . . . . ?
C13 As1 C7 C12 22.2(4) . . . . ?
C1 As1 C7 C12 143.6(4) . . . . ?
C19 As1 C7 C12 -95.0(4) . . . . ?
C12 C7 C8 C9 -0.9(8) . . . . ?
As1 C7 C8 C9 179.7(5) . . . . ?
C7 C8 C9 C10 -0.9(9) . . . . ?
C8 C9 C10 C11 2.5(10) . . . . ?
C9 C10 C11 C12 -2.2(9) . . . . ?
C10 C11 C12 C7 0.3(8) . . . . ?
C8 C7 C12 C11 1.2(8) . . . . ?
As1 C7 C12 C11 -179.4(4) . . . . ?
C1 As1 C13 C18 132.0(4) . . . . ?
C19 As1 C13 C18 -0.4(5) . . . . ?
C7 As1 C13 C18 -113.9(4) . . . . ?
C1 As1 C13 C14 -53.8(4) . . . . ?
C19 As1 C13 C14 173.8(4) . . . . ?
C7 As1 C13 C14 60.3(4) . . . . ?
C18 C13 C14 C15 -0.2(7) . . . . ?
As1 C13 C14 C15 -174.4(4) . . . . ?
C13 C14 C15 C16 1.4(8) . . . . ?
C14 C15 C16 C17 -1.4(9) . . . . ?
C15 C16 C17 C18 0.3(9) . . . . ?
C14 C13 C18 C17 -0.8(8) . . . . ?
As1 C13 C18 C17 173.3(4) . . . . ?
C16 C17 C18 C13 0.8(9) . . . . ?
C13 As1 C19 C24 76.6(4) . . . . ?
C1 As1 C19 C24 -56.2(4) . . . . ?
C7 As1 C19 C24 -171.3(4) . . . . ?
C13 As1 C19 C20 -100.5(4) . . . . ?
C1 As1 C19 C20 126.7(3) . . . . ?
C7 As1 C19 C20 11.6(4) . . . . ?
C24 C19 C20 C21 -0.1(7) . . . . ?
As1 C19 C20 C21 177.1(4) . . . . ?
C19 C20 C21 C22 -1.4(8) . . . . ?
C20 C21 C22 C23 1.4(9) . . . . ?
C21 C22 C23 C24 0.2(8) . . . . ?
C20 C19 C24 C23 1.6(7) . . . . ?
As1 C19 C24 C23 -175.3(3) . . . . ?
C20 C19 C24 C25 -175.3(4) . . . . ?
As1 C19 C24 C25 7.7(6) . . . . ?
C22 C23 C24 C19 -1.7(7) . . . . ?
C22 C23 C24 C25 175.4(5) . . . . ?
C19 C24 C25 O1 -32.2(6) . . . . ?
C23 C24 C25 O1 150.8(4) . . . . ?
C19 C24 C25 C26 90.0(5) . . . . ?
C23 C24 C25 C26 -86.9(5) . . . . ?
O1 C25 C26 C27 144.5(4) . . . . ?
C24 C25 C26 C27 21.0(6) . . . . ?
O1 C25 C26 C31 -37.8(6) . . . . ?
C24 C25 C26 C31 -161.3(4) . . . . ?
C31 C26 C27 C28 -1.6(7) . . . . ?
C25 C26 C27 C28 176.1(5) . . . . ?
C26 C27 C28 C29 1.4(8) . . . . ?
C27 C28 C29 C30 0.3(8) . . . . ?
C27 C28 C29 Cl1 -178.3(4) . . . . ?
C28 C29 C30 C31 -1.7(8) . . . . ?
Cl1 C29 C30 C31 176.9(4) . . . . ?
C29 C30 C31 C26 1.4(9) . . . . ?
C27 C26 C31 C30 0.2(8) . . . . ?
C25 C26 C31 C30 -177.6(5) . . . . ?
O3 S1 C32 F1' 138.2(16) . . . . ?
O2 S1 C32 F1' 13.0(17) . . . . ?
O4 S1 C32 F1' -103.6(16) . . . . ?
O3 S1 C32 F1 -158.4(12) . . . . ?
O2 S1 C32 F1 76.4(13) . . . . ?
O4 S1 C32 F1 -40.2(12) . . . . ?
O3 S1 C32 F2' -53.3(16) . . . . ?
O2 S1 C32 F2' -178.5(15) . . . . ?
O4 S1 C32 F2' 65.0(16) . . . . ?
O3 S1 C32 F2 -23.8(16) . . . . ?
O2 S1 C32 F2 -149.0(14) . . . . ?
O4 S1 C32 F2 94.4(15) . . . . ?
O3 S1 C32 F3' 52.6(13) . . . . ?
O2 S1 C32 F3' -72.6(13) . . . . ?
O4 S1 C32 F3' 170.8(13) . . . . ?
O3 S1 C32 F3 68.8(16) . . . . ?
O2 S1 C32 F3 -56.4(16) . . . . ?
O4 S1 C32 F3 -173.0(16) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.999
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.078
_database_code_depnum_ccdc_archive 'CCDC 1001503'
#######################################################################
#
#                 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_abb_ag_73

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H23 Cl2 O1.25 P'
_chemical_formula_sum            'C31 H23 Cl2 O1.25 P'
_chemical_formula_weight         517.36

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '

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

_cell_length_a                   14.2166(10)
_cell_length_b                   28.5677(19)
_cell_length_c                   12.5338(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.179(3)
_cell_angle_gamma                90.00
_cell_volume                     5050.5(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9990
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      27.96

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2144
_exptl_absorpt_coefficient_mu    0.345
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.9096
_exptl_absorpt_correction_T_max  0.9311
_exptl_absorpt_process_details   'SADABS(BRUKER, 2006)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39982
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8870
_reflns_number_gt                7023
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0540P)²+6.2829P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8870
_refine_ls_number_parameters     648
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0632
_refine_ls_wR_factor_ref         0.1490
_refine_ls_wR_factor_gt          0.1396
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_restrained_S_all      1.142
_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
Cl1 Cl 0.65145(8) 0.69573(3) 0.70635(8) 0.0512(3) Uani 1 1 d . . .
Cl2 Cl 0.32842(7) 0.92102(5) 0.96357(10) 0.0660(4) Uani 1 1 d . . .
Cl1' Cl 1.17114(10) 0.70777(4) -0.09529(11) 0.0734(4) Uani 1 1 d . . .
Cl2' Cl 0.86451(6) 0.88421(3) 0.60733(7) 0.0387(2) Uani 1 1 d . . .
O1 O 0.67569(18) 0.90603(9) 0.47719(19) 0.0356(6) Uani 1 1 d . . .
O1' O 1.17590(17) 0.92429(9) 0.1073(2) 0.0404(6) Uani 1 1 d . . .
O2 O 0.0453(6) 0.6771(3) 0.1262(8) 0.123(3) Uani 0.50 1 d P . .
P1 P 0.39594(6) 0.89531(3) 0.59998(7) 0.0288(2) Uani 1 1 d . . .
P1' P 0.87653(6) 0.88074(3) 0.01684(7) 0.0304(2) Uani 1 1 d . . .
C1 C 0.4930(2) 0.93074(12) 0.6589(3) 0.0294(8) Uani 1 1 d . . .
C2 C 0.4806(3) 0.96103(12) 0.7435(3) 0.0364(8) Uani 1 1 d . . .
H2 H 0.4217 0.9620 0.7719 0.044 Uiso 1 1 calc R . .
C3 C 0.5547(3) 0.98959(13) 0.7855(3) 0.0423(9) Uani 1 1 d . . .
H3 H 0.5468 1.0103 0.8431 0.051 Uiso 1 1 calc R . .
C4 C 0.6397(3) 0.98800(13) 0.7439(3) 0.0386(9) Uani 1 1 d . . .
H4 H 0.6900 1.0080 0.7722 0.046 Uiso 1 1 calc R . .
C5 C 0.6528(2) 0.95729(12) 0.6605(3) 0.0351(8) Uani 1 1 d . . .
H5 H 0.7125 0.9561 0.6339 0.042 Uiso 1 1 calc R . .
C6 C 0.5794(2) 0.92839(12) 0.6157(3) 0.0300(8) Uani 1 1 d . . .
C7 C 0.5959(2) 0.89286(12) 0.5272(3) 0.0301(8) Uani 1 1 d . . .
C8 C 0.5111(2) 0.89238(12) 0.4383(3) 0.0294(7) Uani 1 1 d . . .
C9 C 0.5250(2) 0.89130(12) 0.3300(3) 0.0323(8) Uani 1 1 d . . .
H9 H 0.5872 0.8943 0.3107 0.039 Uiso 1 1 calc R . .
C10 C 0.4487(3) 0.88590(12) 0.2502(3) 0.0359(8) Uani 1 1 d . . .
H10 H 0.4596 0.8850 0.1770 0.043 Uiso 1 1 calc R . .
C11 C 0.3579(2) 0.88182(12) 0.2755(3) 0.0355(8) Uani 1 1 d . . .
H11 H 0.3065 0.8774 0.2202 0.043 Uiso 1 1 calc R . .
C12 C 0.3417(2) 0.88415(12) 0.3822(3) 0.0320(8) Uani 1 1 d . . .
H12 H 0.2788 0.8823 0.4002 0.038 Uiso 1 1 calc R . .
C13 C 0.4178(2) 0.88921(11) 0.4629(3) 0.0278(7) Uani 1 1 d . . .
C14 C 0.6107(2) 0.84289(12) 0.5745(3) 0.0293(8) Uani 1 1 d . . .
C15 C 0.6045(3) 0.80401(13) 0.5061(3) 0.0408(9) Uani 1 1 d . . .
H15 H 0.5917 0.8087 0.4306 0.049 Uiso 1 1 calc R . .
C16 C 0.6165(3) 0.75929(14) 0.5451(3) 0.0440(10) Uani 1 1 d . . .
H16 H 0.6103 0.7333 0.4976 0.053 Uiso 1 1 calc R . .
C17 C 0.6378(3) 0.75258(13) 0.6548(3) 0.0364(8) Uani 1 1 d . . .
C18 C 0.6471(3) 0.78975(13) 0.7240(3) 0.0399(9) Uani 1 1 d . . .
H18 H 0.6625 0.7848 0.7991 0.048 Uiso 1 1 calc R . .
C19 C 0.6338(3) 0.83472(13) 0.6835(3) 0.0373(9) Uani 1 1 d . . .
H19 H 0.6408 0.8605 0.7316 0.045 Uiso 1 1 calc R . .
C20 C 0.3911(2) 0.83928(12) 0.6650(3) 0.0299(8) Uani 1 1 d . . .
C21 C 0.3905(3) 0.79768(13) 0.6075(3) 0.0401(9) Uani 1 1 d . . .
H21 H 0.3922 0.7984 0.5319 0.048 Uiso 1 1 calc R . .
C22 C 0.3874(3) 0.75517(14) 0.6605(3) 0.0491(10) Uani 1 1 d . . .
H22 H 0.3869 0.7268 0.6209 0.059 Uiso 1 1 calc R . .
C23 C 0.3853(3) 0.75386(15) 0.7692(3) 0.0504(10) Uani 1 1 d . . .
H23 H 0.3846 0.7246 0.8052 0.061 Uiso 1 1 calc R . .
C24 C 0.3840(3) 0.79511(15) 0.8263(3) 0.0461(10) Uani 1 1 d . . .
H24 H 0.3810 0.7940 0.9016 0.055 Uiso 1 1 calc R . .
C25 C 0.3869(2) 0.83806(14) 0.7756(3) 0.0379(9) Uani 1 1 d . . .
H25 H 0.3861 0.8663 0.8155 0.046 Uiso 1 1 calc R . .
C26 C 0.2857(2) 0.92571(13) 0.6041(3) 0.0333(8) Uani 1 1 d . . .
C27 C 0.2079(2) 0.90303(14) 0.6365(3) 0.0362(8) Uani 1 1 d . . .
H27 H 0.2127 0.8715 0.6609 0.043 Uiso 1 1 calc R . .
C28 C 0.1223(3) 0.92725(16) 0.6327(3) 0.0445(10) Uani 1 1 d . . .
H28 H 0.0685 0.9123 0.6553 0.053 Uiso 1 1 calc R . .
C29 C 0.1156(3) 0.97274(16) 0.5962(3) 0.0482(11) Uani 1 1 d . . .
H29 H 0.0568 0.9888 0.5934 0.058 Uiso 1 1 calc R . .
C30 C 0.1925(3) 0.99525(16) 0.5637(3) 0.0520(11) Uani 1 1 d . . .
H30 H 0.1870 1.0266 0.5387 0.062 Uiso 1 1 calc R . .
C31 C 0.2782(3) 0.97185(14) 0.5676(3) 0.0475(10) Uani 1 1 d . . .
H31 H 0.3318 0.9872 0.5454 0.057 Uiso 1 1 calc R . .
C1' C 0.9365(3) 0.88650(12) 0.1507(3) 0.0346(8) Uani 1 1 d . . .
C2' C 0.8856(3) 0.88315(13) 0.2392(3) 0.0481(10) Uani 1 1 d . . .
H2' H 0.8198 0.8759 0.2288 0.058 Uiso 1 1 calc R . .
C3' C 0.9317(4) 0.89052(14) 0.3419(3) 0.0591(13) Uani 1 1 d . . .
H3' H 0.8981 0.8880 0.4026 0.071 Uiso 1 1 calc R . .
C4' C 1.0264(4) 0.90144(14) 0.3548(3) 0.0560(12) Uani 1 1 d . . .
H4' H 1.0582 0.9067 0.4251 0.067 Uiso 1 1 calc R . .
C5' C 1.0760(3) 0.90495(13) 0.2684(3) 0.0459(10) Uani 1 1 d . . .
H5' H 1.1415 0.9125 0.2798 0.055 Uiso 1 1 calc R . .
C6' C 1.0324(3) 0.89774(12) 0.1645(3) 0.0333(8) Uani 1 1 d . . .
C7' C 1.0897(2) 0.90142(12) 0.0687(3) 0.0307(8) Uani 1 1 d . . .
C8' C 1.0339(2) 0.92981(12) -0.0230(2) 0.0266(7) Uani 1 1 d . . .
C9' C 1.0787(2) 0.96339(12) -0.0782(3) 0.0295(8) Uani 1 1 d . . .
H9' H 1.1437 0.9702 -0.0568 0.035 Uiso 1 1 calc R . .
C10' C 1.0302(2) 0.98719(12) -0.1644(3) 0.0333(8) Uani 1 1 d . . .
H10' H 1.0620 1.0106 -0.2001 0.040 Uiso 1 1 calc R . .
C11' C 0.9364(2) 0.97738(12) -0.1990(3) 0.0330(8) Uani 1 1 d . . .
H11' H 0.9041 0.9932 -0.2595 0.040 Uiso 1 1 calc R . .
C12' C 0.8902(2) 0.94433(12) -0.1451(3) 0.0297(8) Uani 1 1 d . . .
H12' H 0.8254 0.9375 -0.1678 0.036 Uiso 1 1 calc R . .
C13' C 0.9381(2) 0.92104(11) -0.0576(2) 0.0255(7) Uani 1 1 d . . .
C14' C 1.1107(2) 0.85220(13) 0.0267(3) 0.0345(8) Uani 1 1 d . . .
C15' C 1.1261(3) 0.84509(14) -0.0783(3) 0.0438(10) Uani 1 1 d . . .
H15' H 1.1232 0.8710 -0.1261 0.053 Uiso 1 1 calc R . .
C16' C 1.1459(3) 0.80091(15) -0.1161(3) 0.0506(11) Uani 1 1 d . . .
H16' H 1.1558 0.7966 -0.1890 0.061 Uiso 1 1 calc R . .
C17' C 1.1508(3) 0.76392(15) -0.0474(3) 0.0480(10) Uani 1 1 d . . .
C18' C 1.1396(4) 0.76999(16) 0.0593(4) 0.0647(13) Uani 1 1 d . . .
H18' H 1.1456 0.7442 0.1074 0.078 Uiso 1 1 calc R . .
C19' C 1.1195(3) 0.81417(15) 0.0953(3) 0.0566(12) Uani 1 1 d . . .
H19' H 1.1116 0.8185 0.1689 0.068 Uiso 1 1 calc R . .
C20' C 0.8794(2) 0.82236(13) -0.0339(3) 0.0346(8) Uani 1 1 d . . .
C21' C 0.8931(3) 0.81491(15) -0.1400(3) 0.0524(11) Uani 1 1 d . . .
H21' H 0.9019 0.8405 -0.1862 0.063 Uiso 1 1 calc R . .
C22' C 0.8938(4) 0.76911(18) -0.1771(4) 0.0719(14) Uani 1 1 d . . .
H22' H 0.9052 0.7633 -0.2490 0.086 Uiso 1 1 calc R . .
C23' C 0.8785(4) 0.73250(17) -0.1120(5) 0.0740(16) Uani 1 1 d . . .
H23' H 0.8784 0.7015 -0.1394 0.089 Uiso 1 1 calc R . .
C24' C 0.8630(4) 0.73985(16) -0.0069(4) 0.0679(14) Uani 1 1 d . . .
H24' H 0.8518 0.7141 0.0378 0.081 Uiso 1 1 calc R . .
C25' C 0.8639(3) 0.78488(15) 0.0327(4) 0.0532(11) Uani 1 1 d . . .
H25' H 0.8540 0.7903 0.1053 0.064 Uiso 1 1 calc R . .
C26' C 0.7553(2) 0.89852(13) 0.0148(3) 0.0368(9) Uani 1 1 d . . .
C27' C 0.6824(3) 0.87024(15) -0.0287(3) 0.0423(9) Uani 1 1 d . . .
H27' H 0.6951 0.8409 -0.0594 0.051 Uiso 1 1 calc R . .
C28' C 0.5894(3) 0.88519(16) -0.0270(3) 0.0514(11) Uani 1 1 d . . .
H28' H 0.5385 0.8657 -0.0561 0.062 Uiso 1 1 calc R . .
C29' C 0.5707(3) 0.92730(17) 0.0156(3) 0.0534(11) Uani 1 1 d . . .
H29' H 0.5069 0.9371 0.0158 0.064 Uiso 1 1 calc R . .
C30' C 0.6426(3) 0.95551(18) 0.0578(4) 0.0690(14) Uani 1 1 d . . .
H30' H 0.6291 0.9851 0.0872 0.083 Uiso 1 1 calc R . .
C31' C 0.7350(3) 0.94120(16) 0.0578(4) 0.0630(13) Uani 1 1 d . . .
H31' H 0.7853 0.9609 0.0879 0.076 Uiso 1 1 calc R . .
H1'O H 0.722(3) 0.8967(14) 0.511(3) 0.039(12) Uiso 1 1 d . . .
H2'O H 1.220(3) 0.9215(16) 0.058(4) 0.066(14) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C17 1.750(4) . ?
Cl1' C17' 1.749(4) . ?
O1 C7 1.413(4) . ?
O1 H1'O 0.78(4) . ?
O1' C7' 1.419(4) . ?
O1' H2'O 0.93(5) . ?
P1 C13 1.792(3) . ?
P1 C1 1.795(3) . ?
P1 C26 1.798(3) . ?
P1 C20 1.801(3) . ?
P1' C13' 1.780(3) . ?
P1' C20' 1.787(4) . ?
P1' C1' 1.792(4) . ?
P1' C26' 1.793(4) . ?
C1 C2 1.397(5) . ?
C1 C6 1.405(4) . ?
C2 C3 1.383(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.376(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.543(5) . ?
C7 C8 1.536(5) . ?
C7 C14 1.550(5) . ?
C8 C9 1.396(5) . ?
C8 C13 1.403(4) . ?
C9 C10 1.389(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.373(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.394(5) . ?
C12 H12 0.9500 . ?
C14 C19 1.384(5) . ?
C14 C15 1.399(5) . ?
C15 C16 1.371(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.367(5) . ?
C18 C19 1.386(5) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.389(5) . ?
C20 C25 1.395(5) . ?
C21 C22 1.388(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.367(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.380(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(5) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.386(5) . ?
C26 C31 1.395(5) . ?
C27 C28 1.395(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.377(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.374(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.384(5) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C1' C6' 1.390(5) . ?
C1' C2' 1.401(5) . ?
C2' C3' 1.386(6) . ?
C2' H2' 0.9500 . ?
C3' C4' 1.372(7) . ?
C3' H3' 0.9500 . ?
C4' C5' 1.368(6) . ?
C4' H4' 0.9500 . ?
C5' C6' 1.386(5) . ?
C5' H5' 0.9500 . ?
C6' C7' 1.537(5) . ?
C7' C14' 1.543(5) . ?
C7' C8' 1.543(4) . ?
C8' C9' 1.384(5) . ?
C8' C13' 1.399(4) . ?
C9' C10' 1.385(5) . ?
C9' H9' 0.9500 . ?
C10' C11' 1.378(5) . ?
C10' H10' 0.9500 . ?
C11' C12' 1.375(5) . ?
C11' H11' 0.9500 . ?
C12' C13' 1.387(4) . ?
C12' H12' 0.9500 . ?
C14' C15' 1.377(5) . ?
C14' C19' 1.382(5) . ?
C15' C16' 1.389(5) . ?
C15' H15' 0.9500 . ?
C16' C17' 1.359(6) . ?
C16' H16' 0.9500 . ?
C17' C18' 1.377(6) . ?
C18' C19' 1.382(6) . ?
C18' H18' 0.9500 . ?
C19' H19' 0.9500 . ?
C20' C21' 1.385(5) . ?
C20' C25' 1.392(5) . ?
C21' C22' 1.389(6) . ?
C21' H21' 0.9500 . ?
C22' C23' 1.361(7) . ?
C22' H22' 0.9500 . ?
C23' C24' 1.379(7) . ?
C23' H23' 0.9500 . ?
C24' C25' 1.378(6) . ?
C24' H24' 0.9500 . ?
C25' H25' 0.9500 . ?
C26' C27' 1.373(5) . ?
C26' C31' 1.379(5) . ?
C27' C28' 1.391(5) . ?
C27' H27' 0.9500 . ?
C28' C29' 1.356(6) . ?
C28' H28' 0.9500 . ?
C29' C30' 1.356(6) . ?
C29' H29' 0.9500 . ?
C30' C31' 1.376(6) . ?
C30' H30' 0.9500 . ?
C31' H31' 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
C7 O1 H1'O 110(3) . . ?
C7' O1' H2'O 111(3) . . ?
C13 P1 C1 103.47(15) . . ?
C13 P1 C26 109.32(15) . . ?
C1 P1 C26 110.12(16) . . ?
C13 P1 C20 111.61(16) . . ?
C1 P1 C20 112.70(15) . . ?
C26 P1 C20 109.47(16) . . ?
C13' P1' C20' 112.50(15) . . ?
C13' P1' C1' 102.92(16) . . ?
C20' P1' C1' 112.90(16) . . ?
C13' P1' C26' 110.13(16) . . ?
C20' P1' C26' 108.89(17) . . ?
C1' P1' C26' 109.36(17) . . ?
C2 C1 C6 121.5(3) . . ?
C2 C1 P1 119.9(3) . . ?
C6 C1 P1 118.6(3) . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C4 C3 C2 119.9(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.7(3) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C1 117.6(3) . . ?
C5 C6 C7 120.4(3) . . ?
C1 C6 C7 121.8(3) . . ?
O1 C7 C8 106.3(3) . . ?
O1 C7 C6 110.3(3) . . ?
C8 C7 C6 110.6(3) . . ?
O1 C7 C14 109.7(3) . . ?
C8 C7 C14 109.0(3) . . ?
C6 C7 C14 110.9(3) . . ?
C9 C8 C13 117.7(3) . . ?
C9 C8 C7 120.8(3) . . ?
C13 C8 C7 121.3(3) . . ?
C10 C9 C8 120.7(3) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C11 C10 C9 121.0(3) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 119.5(3) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C11 C12 C13 119.9(3) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C8 121.1(3) . . ?
C12 C13 P1 119.7(2) . . ?
C8 C13 P1 119.1(2) . . ?
C19 C14 C15 117.4(3) . . ?
C19 C14 C7 122.5(3) . . ?
C15 C14 C7 120.1(3) . . ?
C16 C15 C14 121.7(3) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 119.1(3) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C18 C17 C16 121.0(3) . . ?
C18 C17 Cl1 119.3(3) . . ?
C16 C17 Cl1 119.7(3) . . ?
C17 C18 C19 119.3(3) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C18 C19 C14 121.5(3) . . ?
C18 C19 H19 119.3 . . ?
C14 C19 H19 119.3 . . ?
C21 C20 C25 119.7(3) . . ?
C21 C20 P1 121.5(3) . . ?
C25 C20 P1 118.7(3) . . ?
C22 C21 C20 119.9(3) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C21 120.5(4) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 119.8(4) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C25 121.0(4) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C24 C25 C20 119.1(4) . . ?
C24 C25 H25 120.5 . . ?
C20 C25 H25 120.5 . . ?
C27 C26 C31 120.4(3) . . ?
C27 C26 P1 120.9(3) . . ?
C31 C26 P1 118.6(3) . . ?
C26 C27 C28 118.9(4) . . ?
C26 C27 H27 120.6 . . ?
C28 C27 H27 120.6 . . ?
C29 C28 C27 120.2(4) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C30 C29 C28 121.0(4) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C29 C30 C31 119.5(4) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C30 C31 C26 119.9(4) . . ?
C30 C31 H31 120.0 . . ?
C26 C31 H31 120.0 . . ?
C6' C1' C2' 120.9(3) . . ?
C6' C1' P1' 118.8(2) . . ?
C2' C1' P1' 120.1(3) . . ?
C3' C2' C1' 119.5(4) . . ?
C3' C2' H2' 120.2 . . ?
C1' C2' H2' 120.2 . . ?
C4' C3' C2' 119.2(4) . . ?
C4' C3' H3' 120.4 . . ?
C2' C3' H3' 120.4 . . ?
C5' C4' C3' 121.2(4) . . ?
C5' C4' H4' 119.4 . . ?
C3' C4' H4' 119.4 . . ?
C4' C5' C6' 121.3(4) . . ?
C4' C5' H5' 119.3 . . ?
C6' C5' H5' 119.3 . . ?
C5' C6' C1' 117.8(3) . . ?
C5' C6' C7' 120.4(3) . . ?
C1' C6' C7' 121.8(3) . . ?
O1' C7' C6' 106.5(3) . . ?
O1' C7' C14' 109.9(3) . . ?
C6' C7' C14' 110.4(3) . . ?
O1' C7' C8' 110.7(3) . . ?
C6' C7' C8' 110.1(3) . . ?
C14' C7' C8' 109.2(3) . . ?
C9' C8' C13' 117.4(3) . . ?
C9' C8' C7' 120.7(3) . . ?
C13' C8' C7' 121.8(3) . . ?
C8' C9' C10' 121.0(3) . . ?
C8' C9' H9' 119.5 . . ?
C10' C9' H9' 119.5 . . ?
C11' C10' C9' 120.9(3) . . ?
C11' C10' H10' 119.5 . . ?
C9' C10' H10' 119.5 . . ?
C12' C11' C10' 119.2(3) . . ?
C12' C11' H11' 120.4 . . ?
C10' C11' H11' 120.4 . . ?
C11' C12' C13' 120.0(3) . . ?
C11' C12' H12' 120.0 . . ?
C13' C12' H12' 120.0 . . ?
C12' C13' C8' 121.5(3) . . ?
C12' C13' P1' 119.9(2) . . ?
C8' C13' P1' 118.5(2) . . ?
C15' C14' C19' 117.8(3) . . ?
C15' C14' C7' 121.4(3) . . ?
C19' C14' C7' 120.7(3) . . ?
C14' C15' C16' 121.5(4) . . ?
C14' C15' H15' 119.2 . . ?
C16' C15' H15' 119.2 . . ?
C17' C16' C15' 119.2(4) . . ?
C17' C16' H16' 120.4 . . ?
C15' C16' H16' 120.4 . . ?
C16' C17' C18' 120.9(4) . . ?
C16' C17' Cl1' 119.6(3) . . ?
C18' C17' Cl1' 119.5(3) . . ?
C17' C18' C19' 119.1(4) . . ?
C17' C18' H18' 120.5 . . ?
C19' C18' H18' 120.5 . . ?
C14' C19' C18' 121.4(4) . . ?
C14' C19' H19' 119.3 . . ?
C18' C19' H19' 119.3 . . ?
C21' C20' C25' 120.6(4) . . ?
C21' C20' P1' 119.8(3) . . ?
C25' C20' P1' 119.5(3) . . ?
C20' C21' C22' 118.3(4) . . ?
C20' C21' H21' 120.9 . . ?
C22' C21' H21' 120.9 . . ?
C23' C22' C21' 121.0(5) . . ?
C23' C22' H22' 119.5 . . ?
C21' C22' H22' 119.5 . . ?
C22' C23' C24' 120.8(4) . . ?
C22' C23' H23' 119.6 . . ?
C24' C23' H23' 119.6 . . ?
C25' C24' C23' 119.4(5) . . ?
C25' C24' H24' 120.3 . . ?
C23' C24' H24' 120.3 . . ?
C24' C25' C20' 119.8(4) . . ?
C24' C25' H25' 120.1 . . ?
C20' C25' H25' 120.1 . . ?
C27' C26' C31' 119.4(4) . . ?
C27' C26' P1' 121.1(3) . . ?
C31' C26' P1' 119.5(3) . . ?
C26' C27' C28' 119.1(4) . . ?
C26' C27' H27' 120.5 . . ?
C28' C27' H27' 120.5 . . ?
C29' C28' C27' 120.8(4) . . ?
C29' C28' H28' 119.6 . . ?
C27' C28' H28' 119.6 . . ?
C28' C29' C30' 120.4(4) . . ?
C28' C29' H29' 119.8 . . ?
C30' C29' H29' 119.8 . . ?
C29' C30' C31' 119.8(4) . . ?
C29' C30' H30' 120.1 . . ?
C31' C30' H30' 120.1 . . ?
C30' C31' C26' 120.6(4) . . ?
C30' C31' H31' 119.7 . . ?
C26' C31' H31' 119.7 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.061

#===END
_database_code_depnum_ccdc_archive 'CCDC 1001504'
