# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_WD161
_database_code_depnum_ccdc_archive 'CCDC 1430204'
_audit_update_record             
;
2015-10-08 deposited with the CCDC.
2015-11-18 downloaded from the CCDC.
;

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C30 H19 P S3)'
_chemical_formula_sum            'C60 H38 P2 S6'
_chemical_formula_weight         1013.20
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#


_space_group_crystal_system      Monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.2994(10)
_cell_length_b                   9.1921(6)
_cell_length_c                   46.949(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.111(4)
_cell_angle_gamma                90
_cell_volume                     4873.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9103
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      27.45
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2096
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_T_max  0.955

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_r_equivalents  0.0302
_diffrn_reflns_av_uneti/neti     0.0419
_diffrn_reflns_number            31504
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_theta_min         2.967
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_reflns_number_total             11077
_reflns_number_gt                9026
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'CRYSCALc (T. Roisnel, local program, 2015)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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     
'w=1/[σ²(Fo²)+(0.0409P)²+5.9093P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11077
_refine_ls_number_parameters     615
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0544
_refine_ls_wR_factor_ref         0.1251
_refine_ls_wR_factor_gt          0.1185
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.064

# End of res file

#
# .hkl SHELXL file: job.hkl
#
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.77831(5) 0.53260(7) 0.31991(2) 0.02060(13) Uani 1 1 d . . .
S1 S 0.87094(5) 0.36196(7) 0.33111(2) 0.02868(15) Uani 1 1 d . . .
C1 C 0.8472(2) 0.7043(3) 0.32988(5) 0.0217(5) Uani 1 1 d . . .
C2 C 0.7936(2) 0.8352(3) 0.32179(5) 0.0281(5) Uani 1 1 d . . .
H2 H 0.7220 0.8347 0.3105 0.034 Uiso 1 1 calc R U .
C3 C 0.8448(2) 0.9654(3) 0.33016(6) 0.0318(6) Uani 1 1 d . . .
H3 H 0.8084 1.0547 0.3246 0.038 Uiso 1 1 calc R U .
C4 C 0.9492(2) 0.9665(3) 0.34667(5) 0.0302(6) Uani 1 1 d . . .
H4 H 0.9838 1.0564 0.3525 0.036 Uiso 1 1 calc R U .
C5 C 1.0028(2) 0.8374(3) 0.35464(5) 0.0290(6) Uani 1 1 d . . .
H5 H 1.0743 0.8384 0.3659 0.035 Uiso 1 1 calc R U .
C6 C 0.9522(2) 0.7054(3) 0.34614(5) 0.0244(5) Uani 1 1 d . . .
H6 H 0.9894 0.6164 0.3515 0.029 Uiso 1 1 calc R U .
C11 C 0.4144(2) 0.5837(3) 0.25601(5) 0.0244(5) Uani 1 1 d . . .
C12 C 0.3471(2) 0.6190(3) 0.23128(6) 0.0327(6) Uani 1 1 d . . .
H12 H 0.2634 0.6095 0.2313 0.039 Uiso 1 1 calc R U .
C13 C 0.3998(2) 0.6673(3) 0.20700(6) 0.0331(6) Uani 1 1 d . . .
H13 H 0.3524 0.6898 0.1905 0.040 Uiso 1 1 calc R U .
C14 C 0.5210(2) 0.6832(3) 0.20660(5) 0.0306(6) Uani 1 1 d . . .
H14 H 0.5571 0.7174 0.1899 0.037 Uiso 1 1 calc R U .
C15 C 0.5893(2) 0.6490(3) 0.23061(5) 0.0286(5) Uani 1 1 d . . .
H15 H 0.6728 0.6612 0.2303 0.034 Uiso 1 1 calc R U .
C16 C 0.5385(2) 0.5964(3) 0.25545(5) 0.0223(5) Uani 1 1 d . . .
C17 C 0.61096(19) 0.5631(3) 0.28127(5) 0.0208(5) Uani 1 1 d . . .
C18 C 0.7309(2) 0.5497(3) 0.28313(5) 0.0217(5) Uani 1 1 d . . .
C19A C 0.8174(2) 0.5436(3) 0.26028(5) 0.0243(5) Uani 0.823(3) 1 d . . P
C20A C 0.8190(2) 0.4309(3) 0.23964(5) 0.0342(6) Uani 0.823(3) 1 d . . P
H20A H 0.7654 0.3512 0.2389 0.041 Uiso 0.823(3) 1 calc R U P
C21A C 0.9142(2) 0.4531(3) 0.21949(4) 0.0634(9) Uani 0.823(3) 1 d . . P
H21A H 0.9307 0.3898 0.2042 0.076 Uiso 0.823(3) 1 calc R U P
S2A S 0.98582(7) 0.59915(12) 0.22711(2) 0.0444(3) Uani 0.823(3) 1 d . . P
C23A C 0.9049(2) 0.6432(4) 0.25633(6) 0.0408(7) Uani 0.823(3) 1 d . . P
H23A H 0.9193 0.7258 0.2681 0.049 Uiso 0.823(3) 1 calc R U P
C19B C 0.8174(2) 0.5436(3) 0.26028(5) 0.0243(5) Uani 0.177(3) 1 d . . P
C20B C 0.8190(2) 0.4309(3) 0.23964(5) 0.0342(6) Uani 0.177(3) 1 d . . P
H20B H 0.7654 0.3512 0.2389 0.041 Uiso 0.177(3) 1 calc R U P
S2B S 0.9142(2) 0.4531(3) 0.21949(4) 0.0634(9) Uani 0.177(3) 1 d . . P
C22B C 0.98582(7) 0.59915(12) 0.22711(2) 0.0444(3) Uani 0.177(3) 1 d . . P
H22B H 1.0506 0.6456 0.2185 0.053 Uiso 0.177(3) 1 calc R U P
C23B C 0.9049(2) 0.6432(4) 0.25633(6) 0.0408(7) Uani 0.177(3) 1 d . . P
H23B H 0.9193 0.7258 0.2681 0.049 Uiso 0.177(3) 1 calc R U P
C31 C 0.3567(2) 0.5400(3) 0.28262(5) 0.0252(5) Uani 1 1 d . . .
C32 C 0.2352(2) 0.5087(3) 0.28230(6) 0.0375(7) Uani 1 1 d . . .
H32 H 0.1913 0.5106 0.2647 0.045 Uiso 1 1 calc R U .
C33 C 0.1778(2) 0.4753(4) 0.30681(6) 0.0437(7) Uani 1 1 d . . .
H33 H 0.0954 0.4545 0.3060 0.052 Uiso 1 1 calc R U .
C34 C 0.2403(2) 0.4721(3) 0.33271(6) 0.0383(7) Uani 1 1 d . . .
H34 H 0.2006 0.4516 0.3497 0.046 Uiso 1 1 calc R U .
C35 C 0.3616(2) 0.4989(3) 0.33369(6) 0.0321(6) Uani 1 1 d . . .
H35 H 0.4044 0.4950 0.3515 0.039 Uiso 1 1 calc R U .
C36 C 0.4218(2) 0.5316(3) 0.30883(5) 0.0230(5) Uani 1 1 d . . .
C37 C 0.5519(2) 0.5466(2) 0.30925(5) 0.0203(5) Uani 1 1 d . . .
C38 C 0.6286(2) 0.5363(3) 0.33227(5) 0.0217(5) Uani 1 1 d . . .
C39A C 0.6137(2) 0.5158(3) 0.36305(5) 0.0237(5) Uani 0.823(3) 1 d . . P
C40A C 0.6024(3) 0.3790(3) 0.37613(6) 0.0439(8) Uani 0.823(3) 1 d . . P
H40A H 0.5951 0.2908 0.3656 0.053 Uiso 0.823(3) 1 calc R U P
C41A C 0.6028(2) 0.3843(3) 0.40739(5) 0.0592(8) Uani 0.823(3) 1 d . . P
H41A H 0.5977 0.3036 0.4199 0.071 Uiso 0.823(3) 1 calc R U P
S3A S 0.61405(8) 0.56155(10) 0.41690(2) 0.0404(3) Uani 0.823(3) 1 d . . P
C43A C 0.6213(3) 0.6238(3) 0.38300(5) 0.0332(6) Uani 0.823(3) 1 d . . P
H43A H 0.6297 0.7238 0.3784 0.040 Uiso 0.823(3) 1 calc R U P
C39B C 0.6137(2) 0.5158(3) 0.36305(5) 0.0237(5) Uani 0.177(3) 1 d . . P
C40B C 0.6024(3) 0.3790(3) 0.37613(6) 0.0439(8) Uani 0.177(3) 1 d . . P
H40B H 0.5951 0.2908 0.3656 0.053 Uiso 0.177(3) 1 calc R U P
S3B S 0.6028(2) 0.3843(3) 0.40739(5) 0.0592(8) Uani 0.177(3) 1 d . . P
C42B C 0.61405(8) 0.56155(10) 0.41690(2) 0.0404(3) Uani 0.177(3) 1 d . . P
H42B H 0.6157 0.6092 0.4349 0.049 Uiso 0.177(3) 1 calc R U P
C43B C 0.6213(3) 0.6238(3) 0.38300(5) 0.0332(6) Uani 0.177(3) 1 d . . P
H43B H 0.6297 0.7238 0.3784 0.040 Uiso 0.177(3) 1 calc R U P
P11 P 0.20115(5) 0.85213(7) 0.43841(2) 0.02280(14) Uani 1 1 d . . .
S11 S 0.07528(5) 0.99659(8) 0.44000(2) 0.03195(16) Uani 1 1 d . . .
C51 C 0.1535(2) 0.6756(3) 0.42540(5) 0.0245(5) Uani 1 1 d . . .
C52 C 0.0342(2) 0.6468(3) 0.41947(5) 0.0306(6) Uani 1 1 d . . .
H52 H -0.0233 0.7206 0.4220 0.037 Uiso 1 1 calc R U .
C53 C -0.0005(3) 0.5099(3) 0.40979(6) 0.0370(7) Uani 1 1 d . . .
H53 H -0.0819 0.4904 0.4056 0.044 Uiso 1 1 calc R U .
C54 C 0.0824(3) 0.4024(3) 0.40626(5) 0.0391(7) Uani 1 1 d . . .
H54 H 0.0581 0.3086 0.3999 0.047 Uiso 1 1 calc R U .
C55 C 0.2018(3) 0.4307(3) 0.41205(6) 0.0395(7) Uani 1 1 d . . .
H55 H 0.2590 0.3566 0.4094 0.047 Uiso 1 1 calc R U .
C56 C 0.2372(2) 0.5668(3) 0.42162(5) 0.0325(6) Uani 1 1 d . . .
H56 H 0.3187 0.5860 0.4256 0.039 Uiso 1 1 calc R U .
C61 C 0.6225(2) 0.8401(3) 0.47620(5) 0.0229(5) Uani 1 1 d . . .
C62 C 0.7179(2) 0.8105(3) 0.49535(5) 0.0289(5) Uani 1 1 d . . .
H62 H 0.7965 0.8185 0.4890 0.035 Uiso 1 1 calc R U .
C63 C 0.7004(2) 0.7703(3) 0.52317(6) 0.0327(6) Uani 1 1 d . . .
H63 H 0.7665 0.7489 0.5356 0.039 Uiso 1 1 calc R U .
C64 C 0.5868(2) 0.7610(3) 0.53303(5) 0.0320(6) Uani 1 1 d . . .
H64 H 0.5745 0.7364 0.5524 0.038 Uiso 1 1 calc R U .
C65 C 0.4912(2) 0.7877(3) 0.51455(5) 0.0291(5) Uani 1 1 d . . .
H65 H 0.4134 0.7822 0.5215 0.035 Uiso 1 1 calc R U .
C66 C 0.5063(2) 0.8227(3) 0.48586(5) 0.0225(5) Uani 1 1 d . . .
C67 C 0.4044(2) 0.8431(3) 0.46577(5) 0.0212(5) Uani 1 1 d . . .
C68 C 0.2886(2) 0.8137(3) 0.47048(5) 0.0229(5) Uani 1 1 d . . .
C69A C 0.2276(2) 0.7431(3) 0.49402(5) 0.0260(5) Uani 0.656(3) 1 d . . P
C70A C 0.2452(2) 0.5985(3) 0.50252(6) 0.0364(6) Uani 0.656(3) 1 d . . P
H70A H 0.3061 0.5397 0.4952 0.044 Uiso 0.656(3) 1 calc R U P
C71A C 0.15784(15) 0.5399(2) 0.52497(3) 0.0527(5) Uani 0.656(3) 1 d . . P
H71A H 0.1514 0.4454 0.5329 0.063 Uiso 0.656(3) 1 calc R U P
S12A S 0.07425(10) 0.69884(13) 0.53143(2) 0.0466(3) Uani 0.656(3) 1 d . . P
C73A C 0.1348(2) 0.8068(3) 0.50823(6) 0.0388(7) Uani 0.656(3) 1 d . . P
H73A H 0.1088 0.9038 0.5048 0.047 Uiso 0.656(3) 1 calc R U P
C69B C 0.2276(2) 0.7431(3) 0.49402(5) 0.0260(5) Uani 0.344(3) 1 d . . P
C70B C 0.2452(2) 0.5985(3) 0.50252(6) 0.0364(6) Uani 0.344(3) 1 d . . P
H70B H 0.3061 0.5397 0.4952 0.044 Uiso 0.344(3) 1 calc R U P
S12B S 0.15784(15) 0.5399(2) 0.52497(3) 0.0527(5) Uani 0.344(3) 1 d . . P
C72B C 0.07425(10) 0.69884(13) 0.53143(2) 0.0466(3) Uani 0.344(3) 1 d . . P
H72B H 0.0131 0.7162 0.5444 0.056 Uiso 0.344(3) 1 calc R U P
C73B C 0.1348(2) 0.8068(3) 0.50823(6) 0.0388(7) Uani 0.344(3) 1 d . . P
H73B H 0.1088 0.9038 0.5048 0.047 Uiso 0.344(3) 1 calc R U P
C81 C 0.6434(2) 0.8957(3) 0.44725(5) 0.0238(5) Uani 1 1 d . . .
C82 C 0.7586(2) 0.9205(3) 0.43812(6) 0.0337(6) Uani 1 1 d . . .
H82 H 0.8240 0.8949 0.4504 0.040 Uiso 1 1 calc R U .
C83 C 0.7796(2) 0.9806(3) 0.41197(6) 0.0364(6) Uani 1 1 d . . .
H83 H 0.8585 0.9923 0.4061 0.044 Uiso 1 1 calc R U .
C84 C 0.6858(2) 1.0237(3) 0.39433(6) 0.0333(6) Uani 1 1 d . . .
H84 H 0.7001 1.0688 0.3766 0.040 Uiso 1 1 calc R U .
C85 C 0.5713(2) 1.0014(3) 0.40251(5) 0.0280(5) Uani 1 1 d . . .
H85 H 0.5072 1.0329 0.3904 0.034 Uiso 1 1 calc R U .
C86 C 0.5477(2) 0.9329(3) 0.42844(5) 0.0221(5) Uani 1 1 d . . .
C87 C 0.42614(19) 0.8968(3) 0.43617(5) 0.0208(5) Uani 1 1 d . . .
C88 C 0.3280(2) 0.9025(3) 0.41859(5) 0.0228(5) Uani 1 1 d . . .
C89A C 0.3136(2) 0.9319(3) 0.38765(5) 0.0245(5) Uani 0.656(3) 1 d . . P
C90A C 0.2634(2) 1.0573(3) 0.37539(6) 0.0346(6) Uani 0.656(3) 1 d . . P
H90A H 0.2341 1.1345 0.3866 0.041 Uiso 0.656(3) 1 calc R U P
C91A C 0.25887(15) 1.0617(2) 0.34269(3) 0.0501(5) Uani 0.656(3) 1 d . . P
H91A H 0.2303 1.1369 0.3304 0.060 Uiso 0.656(3) 1 calc R U P
S13A S 0.32112(10) 0.88893(12) 0.33361(2) 0.0444(3) Uani 0.656(3) 1 d . . P
C93A C 0.3471(3) 0.8347(3) 0.36713(5) 0.0366(6) Uani 0.656(3) 1 d . . P
H93A H 0.3824 0.7435 0.3717 0.044 Uiso 0.656(3) 1 calc R U P
C89B C 0.3136(2) 0.9319(3) 0.38765(5) 0.0245(5) Uani 0.344(3) 1 d . . P
C90B C 0.2634(2) 1.0573(3) 0.37539(6) 0.0346(6) Uani 0.344(3) 1 d . . P
H90B H 0.2341 1.1345 0.3866 0.041 Uiso 0.344(3) 1 calc R U P
S13B S 0.25887(15) 1.0617(2) 0.34269(3) 0.0501(5) Uani 0.344(3) 1 d . . P
C92B C 0.32112(10) 0.88893(12) 0.33361(2) 0.0444(3) Uani 0.344(3) 1 d . . P
H92B H 0.3346 0.8439 0.3158 0.053 Uiso 0.344(3) 1 calc R U P
C93B C 0.3471(3) 0.8347(3) 0.36713(5) 0.0366(6) Uani 0.344(3) 1 d . . P
H93B H 0.3824 0.7435 0.3717 0.044 Uiso 0.344(3) 1 calc R U P



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C18 1.796(2) . ?
P1 C38 1.809(2) . ?
P1 C1 1.814(2) . ?
P1 S1 1.9473(9) . ?
C1 C6 1.386(3) . ?
C1 C2 1.393(3) . ?
C2 C3 1.380(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C11 C12 1.403(3) . ?
C11 C16 1.408(3) . ?
C11 C31 1.485(3) . ?
C12 C13 1.379(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.377(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.404(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.470(3) . ?
C17 C18 1.361(3) . ?
C17 C37 1.503(3) . ?
C18 C19B 1.479(3) . ?
C18 C19A 1.479(3) . ?
C19A C23A 1.365(4) . ?
C19A C20A 1.419(4) . ?
C20A C21A 1.472(4) . ?
C20A H20A 0.9500 . ?
C21A S2A 1.601(3) . ?
C21A H21A 0.9500 . ?
S2A C23A 1.725(3) . ?
C23A H23A 0.9500 . ?
C19B C23B 1.365(4) . ?
C19B C20B 1.419(4) . ?
C20B S2B 1.472(4) . ?
C20B H20B 0.9500 . ?
S2B C22B 1.601(3) . ?
C22B C23B 1.725(3) . ?
C22B H22B 0.9500 . ?
C23B H23B 0.9500 . ?
C31 C32 1.402(3) . ?
C31 C36 1.412(3) . ?
C32 C33 1.376(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.391(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.405(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.476(3) . ?
C37 C38 1.364(3) . ?
C38 C39B 1.473(3) . ?
C38 C39A 1.473(3) . ?
C39A C43A 1.366(3) . ?
C39A C40A 1.407(4) . ?
C40A C41A 1.468(4) . ?
C40A H40A 0.9500 . ?
C41A S3A 1.693(3) . ?
C41A H41A 0.9500 . ?
S3A C43A 1.696(3) . ?
C43A H43A 0.9500 . ?
C39B C43B 1.366(3) . ?
C39B C40B 1.407(4) . ?
C40B S3B 1.468(4) . ?
C40B H40B 0.9500 . ?
S3B C42B 1.693(3) . ?
C42B C43B 1.696(3) . ?
C42B H42B 0.9500 . ?
C43B H43B 0.9500 . ?
P11 C88 1.798(2) . ?
P11 C68 1.805(2) . ?
P11 C51 1.809(3) . ?
P11 S11 1.9492(9) . ?
C51 C56 1.392(4) . ?
C51 C52 1.392(3) . ?
C52 C53 1.390(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.376(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.391(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.383(4) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C62 1.405(3) . ?
C61 C66 1.414(3) . ?
C61 C81 1.479(3) . ?
C62 C63 1.379(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.384(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.382(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.401(3) . ?
C65 H65 0.9500 . ?
C66 C67 1.474(3) . ?
C67 C68 1.362(3) . ?
C67 C87 1.504(3) . ?
C68 C69B 1.474(3) . ?
C69A C73A 1.393(3) . ?
C69A C70A 1.400(4) . ?
C70A C71A 1.566(3) . ?
C70A H70A 0.9500 . ?
C71A S12A 1.772(2) . ?
C71A H71A 0.9500 . ?
S12A C73A 1.641(3) . ?
C73A H73A 0.9500 . ?
C69B C73B 1.393(3) . ?
C69B C70B 1.400(4) . ?
C70B S12B 1.566(3) . ?
C70B H70B 0.9500 . ?
S12B C72B 1.772(2) . ?
C72B C73B 1.641(3) . ?
C72B H72B 0.9500 . ?
C73B H73B 0.9500 . ?
C81 C82 1.404(3) . ?
C81 C86 1.412(3) . ?
C82 C83 1.375(4) . ?
C82 H82 0.9500 . ?
C83 C84 1.379(4) . ?
C83 H83 0.9500 . ?
C84 C85 1.378(3) . ?
C84 H84 0.9500 . ?
C85 C86 1.405(3) . ?
C85 H85 0.9500 . ?
C86 C87 1.472(3) . ?
C87 C88 1.358(3) . ?
C88 C89B 1.481(3) . ?
C88 C89A 1.481(3) . ?
C89A C93A 1.377(4) . ?
C89A C90A 1.399(4) . ?
C90A C91A 1.535(3) . ?
C90A H90A 0.9500 . ?
C91A S13A 1.795(2) . ?
C91A H91A 0.9500 . ?
S13A C93A 1.666(3) . ?
C93A H93A 0.9500 . ?
C89B C93B 1.377(4) . ?
C89B C90B 1.399(4) . ?
C90B S13B 1.535(3) . ?
C90B H90B 0.9500 . ?
S13B C92B 1.795(2) . ?
C92B C93B 1.666(3) . ?
C92B H92B 0.9500 . ?
C93B H93B 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
C18 P1 C38 93.31(10) . . ?
C18 P1 C1 106.38(11) . . ?
C38 P1 C1 107.39(11) . . ?
C18 P1 S1 117.93(8) . . ?
C38 P1 S1 115.34(8) . . ?
C1 P1 S1 114.19(8) . . ?
C6 C1 C2 119.9(2) . . ?
C6 C1 P1 119.93(19) . . ?
C2 C1 P1 120.17(17) . . ?
C3 C2 C1 119.9(2) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 120.2(2) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 120.1(2) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.0(2) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 119.8(2) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C12 C11 C16 118.4(2) . . ?
C12 C11 C31 121.2(2) . . ?
C16 C11 C31 120.4(2) . . ?
C13 C12 C11 121.4(2) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C14 C13 C12 120.4(2) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 119.4(2) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C14 C15 C16 121.5(2) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C11 118.9(2) . . ?
C15 C16 C17 121.6(2) . . ?
C11 C16 C17 119.5(2) . . ?
C18 C17 C16 126.5(2) . . ?
C18 C17 C37 114.1(2) . . ?
C16 C17 C37 119.34(19) . . ?
C17 C18 C19B 129.8(2) . . ?
C17 C18 C19A 129.8(2) . . ?
C17 C18 P1 109.31(17) . . ?
C19B C18 P1 120.84(16) . . ?
C19A C18 P1 120.84(16) . . ?
C23A C19A C20A 111.6(2) . . ?
C23A C19A C18 125.1(2) . . ?
C20A C19A C18 123.3(2) . . ?
C19A C20A C21A 111.5(2) . . ?
C19A C20A H20A 124.3 . . ?
C21A C20A H20A 124.3 . . ?
C20A C21A S2A 110.36(18) . . ?
C20A C21A H21A 124.8 . . ?
S2A C21A H21A 124.8 . . ?
C21A S2A C23A 95.49(14) . . ?
C19A C23A S2A 111.0(2) . . ?
C19A C23A H23A 124.5 . . ?
S2A C23A H23A 124.5 . . ?
C23B C19B C20B 111.6(2) . . ?
C23B C19B C18 125.1(2) . . ?
C20B C19B C18 123.3(2) . . ?
C19B C20B S2B 111.5(2) . . ?
C19B C20B H20B 124.3 . . ?
S2B C20B H20B 124.3 . . ?
C20B S2B C22B 110.36(18) . . ?
S2B C22B C23B 95.49(14) . . ?
S2B C22B H22B 132.3 . . ?
C23B C22B H22B 132.3 . . ?
C19B C23B C22B 111.0(2) . . ?
C19B C23B H23B 124.5 . . ?
C22B C23B H23B 124.5 . . ?
C32 C31 C36 118.4(2) . . ?
C32 C31 C11 120.4(2) . . ?
C36 C31 C11 121.1(2) . . ?
C33 C32 C31 121.9(3) . . ?
C33 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
C32 C33 C34 119.9(3) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C35 119.7(2) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C34 C35 C36 121.1(2) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C35 C36 C31 118.9(2) . . ?
C35 C36 C37 121.4(2) . . ?
C31 C36 C37 119.5(2) . . ?
C38 C37 C36 127.4(2) . . ?
C38 C37 C17 114.2(2) . . ?
C36 C37 C17 118.16(19) . . ?
C37 C38 C39B 133.9(2) . . ?
C37 C38 C39A 133.9(2) . . ?
C37 C38 P1 108.77(16) . . ?
C39B C38 P1 117.04(17) . . ?
C39A C38 P1 117.04(17) . . ?
C43A C39A C40A 110.8(2) . . ?
C43A C39A C38 125.0(2) . . ?
C40A C39A C38 123.9(2) . . ?
C39A C40A C41A 114.2(2) . . ?
C39A C40A H40A 122.9 . . ?
C41A C40A H40A 122.9 . . ?
C40A C41A S3A 107.05(19) . . ?
C40A C41A H41A 126.5 . . ?
S3A C41A H41A 126.5 . . ?
C41A S3A C43A 94.77(13) . . ?
C39A C43A S3A 113.2(2) . . ?
C39A C43A H43A 123.4 . . ?
S3A C43A H43A 123.4 . . ?
C43B C39B C40B 110.8(2) . . ?
C43B C39B C38 125.0(2) . . ?
C40B C39B C38 123.9(2) . . ?
C39B C40B S3B 114.2(2) . . ?
C39B C40B H40B 122.9 . . ?
S3B C40B H40B 122.9 . . ?
C40B S3B C42B 107.05(19) . . ?
S3B C42B C43B 94.77(13) . . ?
S3B C42B H42B 132.6 . . ?
C43B C42B H42B 132.6 . . ?
C39B C43B C42B 113.2(2) . . ?
C39B C43B H43B 123.4 . . ?
C42B C43B H43B 123.4 . . ?
C88 P11 C68 93.44(11) . . ?
C88 P11 C51 106.82(11) . . ?
C68 P11 C51 104.64(11) . . ?
C88 P11 S11 116.17(9) . . ?
C68 P11 S11 118.64(8) . . ?
C51 P11 S11 114.56(8) . . ?
C56 C51 C52 119.7(2) . . ?
C56 C51 P11 119.51(19) . . ?
C52 C51 P11 120.8(2) . . ?
C53 C52 C51 119.8(3) . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C54 C53 C52 120.3(3) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C53 C54 C55 120.1(3) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 H54 119.9 . . ?
C56 C55 C54 120.0(3) . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C56 C51 120.1(3) . . ?
C55 C56 H56 119.9 . . ?
C51 C56 H56 119.9 . . ?
C62 C61 C66 118.2(2) . . ?
C62 C61 C81 120.7(2) . . ?
C66 C61 C81 121.0(2) . . ?
C63 C62 C61 121.7(2) . . ?
C63 C62 H62 119.2 . . ?
C61 C62 H62 119.2 . . ?
C62 C63 C64 120.0(2) . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C65 C64 C63 119.5(2) . . ?
C65 C64 H64 120.2 . . ?
C63 C64 H64 120.2 . . ?
C64 C65 C66 121.6(2) . . ?
C64 C65 H65 119.2 . . ?
C66 C65 H65 119.2 . . ?
C65 C66 C61 118.8(2) . . ?
C65 C66 C67 121.7(2) . . ?
C61 C66 C67 119.5(2) . . ?
C68 C67 C66 127.1(2) . . ?
C68 C67 C87 114.0(2) . . ?
C66 C67 C87 118.9(2) . . ?
C67 C68 C69B 133.4(2) . . ?
C67 C68 P11 108.96(17) . . ?
C69B C68 P11 117.09(17) . . ?
C73A C69A C70A 111.4(2) . . ?
C69A C70A C71A 115.6(2) . . ?
C69A C70A H70A 122.2 . . ?
C71A C70A H70A 122.2 . . ?
C70A C71A S12A 100.68(15) . . ?
C70A C71A H71A 129.7 . . ?
S12A C71A H71A 129.7 . . ?
C73A S12A C71A 98.46(13) . . ?
C69A C73A S12A 113.8(2) . . ?
C69A C73A H73A 123.1 . . ?
S12A C73A H73A 123.1 . . ?
C73B C69B C70B 111.4(2) . . ?
C73B C69B C68 123.7(2) . . ?
C70B C69B C68 124.5(2) . . ?
C69B C70B S12B 115.6(2) . . ?
C69B C70B H70B 122.2 . . ?
S12B C70B H70B 122.2 . . ?
C70B S12B C72B 100.68(15) . . ?
C73B C72B S12B 98.46(13) . . ?
C73B C72B H72B 130.8 . . ?
S12B C72B H72B 130.8 . . ?
C69B C73B C72B 113.8(2) . . ?
C69B C73B H73B 123.1 . . ?
C72B C73B H73B 123.1 . . ?
C82 C81 C86 117.8(2) . . ?
C82 C81 C61 121.2(2) . . ?
C86 C81 C61 120.9(2) . . ?
C83 C82 C81 122.0(2) . . ?
C83 C82 H82 119.0 . . ?
C81 C82 H82 119.0 . . ?
C82 C83 C84 119.9(2) . . ?
C82 C83 H83 120.1 . . ?
C84 C83 H83 120.1 . . ?
C85 C84 C83 119.9(3) . . ?
C85 C84 H84 120.1 . . ?
C83 C84 H84 120.1 . . ?
C84 C85 C86 121.2(2) . . ?
C84 C85 H85 119.4 . . ?
C86 C85 H85 119.4 . . ?
C85 C86 C81 119.0(2) . . ?
C85 C86 C87 121.6(2) . . ?
C81 C86 C87 119.4(2) . . ?
C88 C87 C86 126.1(2) . . ?
C88 C87 C67 114.6(2) . . ?
C86 C87 C67 119.19(19) . . ?
C87 C88 C89B 131.4(2) . . ?
C87 C88 C89A 131.4(2) . . ?
C87 C88 P11 108.91(17) . . ?
C89B C88 P11 119.58(16) . . ?
C93A C89A C90A 111.4(2) . . ?
C93A C89A C88 123.0(2) . . ?
C90A C89A C88 125.6(2) . . ?
C89A C90A C91A 115.6(2) . . ?
C89A C90A H90A 122.2 . . ?
C91A C90A H90A 122.2 . . ?
C90A C91A S13A 102.40(15) . . ?
C90A C91A H91A 128.8 . . ?
S13A C91A H91A 128.8 . . ?
C93A S13A C91A 95.59(12) . . ?
C89A C93A S13A 115.0(2) . . ?
C89A C93A H93A 122.5 . . ?
S13A C93A H93A 122.5 . . ?
C93B C89B C90B 111.4(2) . . ?
C93B C89B C88 123.0(2) . . ?
C90B C89B C88 125.6(2) . . ?
C89B C90B S13B 115.6(2) . . ?
C89B C90B H90B 122.2 . . ?
S13B C90B H90B 122.2 . . ?
C90B S13B C92B 102.40(15) . . ?
C93B C92B S13B 95.59(12) . . ?
C93B C92B H92B 132.2 . . ?
S13B C92B H92B 132.2 . . ?
C89B C93B C92B 115.0(2) . . ?
C89B C93B H93B 122.5 . . ?
C92B C93B H93B 122.5 . . ?

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
C18 P1 C1 C6 -136.89(19) . . . . ?
C38 P1 C1 C6 124.19(19) . . . . ?
S1 P1 C1 C6 -5.0(2) . . . . ?
C18 P1 C1 C2 44.6(2) . . . . ?
C38 P1 C1 C2 -54.3(2) . . . . ?
S1 P1 C1 C2 176.47(17) . . . . ?
C6 C1 C2 C3 -0.4(4) . . . . ?
P1 C1 C2 C3 178.1(2) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C2 C3 C4 C5 0.5(4) . . . . ?
C3 C4 C5 C6 -0.1(4) . . . . ?
C2 C1 C6 C5 0.8(4) . . . . ?
P1 C1 C6 C5 -177.72(18) . . . . ?
C4 C5 C6 C1 -0.6(4) . . . . ?
C16 C11 C12 C13 -1.0(4) . . . . ?
C31 C11 C12 C13 176.4(2) . . . . ?
C11 C12 C13 C14 -0.5(4) . . . . ?
C12 C13 C14 C15 0.6(4) . . . . ?
C13 C14 C15 C16 0.8(4) . . . . ?
C14 C15 C16 C11 -2.3(4) . . . . ?
C14 C15 C16 C17 -178.6(2) . . . . ?
C12 C11 C16 C15 2.3(4) . . . . ?
C31 C11 C16 C15 -175.0(2) . . . . ?
C12 C11 C16 C17 178.7(2) . . . . ?
C31 C11 C16 C17 1.3(3) . . . . ?
C15 C16 C17 C18 -13.9(4) . . . . ?
C11 C16 C17 C18 169.8(2) . . . . ?
C15 C16 C17 C37 163.6(2) . . . . ?
C11 C16 C17 C37 -12.7(3) . . . . ?
C16 C17 C18 C19B -9.6(4) . . . . ?
C37 C17 C18 C19B 172.8(2) . . . . ?
C16 C17 C18 C19A -9.6(4) . . . . ?
C37 C17 C18 C19A 172.8(2) . . . . ?
C16 C17 C18 P1 172.4(2) . . . . ?
C37 C17 C18 P1 -5.2(3) . . . . ?
C38 P1 C18 C17 2.41(19) . . . . ?
C1 P1 C18 C17 -106.79(18) . . . . ?
S1 P1 C18 C17 123.47(16) . . . . ?
C38 P1 C18 C19B -175.8(2) . . . . ?
C1 P1 C18 C19B 75.0(2) . . . . ?
S1 P1 C18 C19B -54.7(2) . . . . ?
C38 P1 C18 C19A -175.8(2) . . . . ?
C1 P1 C18 C19A 75.0(2) . . . . ?
S1 P1 C18 C19A -54.7(2) . . . . ?
C17 C18 C19A C23A 117.2(3) . . . . ?
P1 C18 C19A C23A -65.0(3) . . . . ?
C17 C18 C19A C20A -63.0(4) . . . . ?
P1 C18 C19A C20A 114.8(2) . . . . ?
C23A C19A C20A C21A -0.4(3) . . . . ?
C18 C19A C20A C21A 179.8(2) . . . . ?
C19A C20A C21A S2A -0.5(3) . . . . ?
C20A C21A S2A C23A 0.9(2) . . . . ?
C20A C19A C23A S2A 1.1(3) . . . . ?
C18 C19A C23A S2A -179.13(19) . . . . ?
C21A S2A C23A C19A -1.2(2) . . . . ?
C17 C18 C19B C23B 117.2(3) . . . . ?
P1 C18 C19B C23B -65.0(3) . . . . ?
C17 C18 C19B C20B -63.0(4) . . . . ?
P1 C18 C19B C20B 114.8(2) . . . . ?
C23B C19B C20B S2B -0.4(3) . . . . ?
C18 C19B C20B S2B 179.8(2) . . . . ?
C19B C20B S2B C22B -0.5(3) . . . . ?
C20B S2B C22B C23B 0.9(2) . . . . ?
C20B C19B C23B C22B 1.1(3) . . . . ?
C18 C19B C23B C22B -179.13(19) . . . . ?
S2B C22B C23B C19B -1.2(2) . . . . ?
C12 C11 C31 C32 11.1(4) . . . . ?
C16 C11 C31 C32 -171.6(2) . . . . ?
C12 C11 C31 C36 -167.7(2) . . . . ?
C16 C11 C31 C36 9.6(4) . . . . ?
C36 C31 C32 C33 2.3(4) . . . . ?
C11 C31 C32 C33 -176.6(3) . . . . ?
C31 C32 C33 C34 0.0(5) . . . . ?
C32 C33 C34 C35 -1.7(5) . . . . ?
C33 C34 C35 C36 1.0(4) . . . . ?
C34 C35 C36 C31 1.3(4) . . . . ?
C34 C35 C36 C37 -174.2(2) . . . . ?
C32 C31 C36 C35 -2.9(4) . . . . ?
C11 C31 C36 C35 175.9(2) . . . . ?
C32 C31 C36 C37 172.7(2) . . . . ?
C11 C31 C36 C37 -8.5(3) . . . . ?
C35 C36 C37 C38 -2.0(4) . . . . ?
C31 C36 C37 C38 -177.5(2) . . . . ?
C35 C36 C37 C17 172.5(2) . . . . ?
C31 C36 C37 C17 -3.0(3) . . . . ?
C18 C17 C37 C38 6.6(3) . . . . ?
C16 C17 C37 C38 -171.2(2) . . . . ?
C18 C17 C37 C36 -168.6(2) . . . . ?
C16 C17 C37 C36 13.5(3) . . . . ?
C36 C37 C38 C39B -3.5(4) . . . . ?
C17 C37 C38 C39B -178.2(2) . . . . ?
C36 C37 C38 C39A -3.5(4) . . . . ?
C17 C37 C38 C39A -178.2(2) . . . . ?
C36 C37 C38 P1 170.4(2) . . . . ?
C17 C37 C38 P1 -4.3(3) . . . . ?
C18 P1 C38 C37 1.23(19) . . . . ?
C1 P1 C38 C37 109.54(18) . . . . ?
S1 P1 C38 C37 -121.90(16) . . . . ?
C18 P1 C38 C39B 176.28(19) . . . . ?
C1 P1 C38 C39B -75.4(2) . . . . ?
S1 P1 C38 C39B 53.2(2) . . . . ?
C18 P1 C38 C39A 176.28(19) . . . . ?
C1 P1 C38 C39A -75.4(2) . . . . ?
S1 P1 C38 C39A 53.2(2) . . . . ?
C37 C38 C39A C43A -101.4(4) . . . . ?
P1 C38 C39A C43A 85.1(3) . . . . ?
C37 C38 C39A C40A 85.7(4) . . . . ?
P1 C38 C39A C40A -87.7(3) . . . . ?
C43A C39A C40A C41A -0.7(4) . . . . ?
C38 C39A C40A C41A 173.0(2) . . . . ?
C39A C40A C41A S3A 1.3(3) . . . . ?
C40A C41A S3A C43A -1.3(2) . . . . ?
C40A C39A C43A S3A -0.3(3) . . . . ?
C38 C39A C43A S3A -173.97(19) . . . . ?
C41A S3A C43A C39A 1.0(2) . . . . ?
C37 C38 C39B C43B -101.4(4) . . . . ?
P1 C38 C39B C43B 85.1(3) . . . . ?
C37 C38 C39B C40B 85.7(4) . . . . ?
P1 C38 C39B C40B -87.7(3) . . . . ?
C43B C39B C40B S3B -0.7(4) . . . . ?
C38 C39B C40B S3B 173.0(2) . . . . ?
C39B C40B S3B C42B 1.3(3) . . . . ?
C40B S3B C42B C43B -1.3(2) . . . . ?
C40B C39B C43B C42B -0.3(3) . . . . ?
C38 C39B C43B C42B -173.97(19) . . . . ?
S3B C42B C43B C39B 1.0(2) . . . . ?
C88 P11 C51 C56 45.7(2) . . . . ?
C68 P11 C51 C56 -52.5(2) . . . . ?
S11 P11 C51 C56 175.87(17) . . . . ?
C88 P11 C51 C52 -135.0(2) . . . . ?
C68 P11 C51 C52 126.7(2) . . . . ?
S11 P11 C51 C52 -4.9(2) . . . . ?
C56 C51 C52 C53 -0.1(4) . . . . ?
P11 C51 C52 C53 -179.28(19) . . . . ?
C51 C52 C53 C54 0.5(4) . . . . ?
C52 C53 C54 C55 -0.7(4) . . . . ?
C53 C54 C55 C56 0.6(4) . . . . ?
C54 C55 C56 C51 -0.2(4) . . . . ?
C52 C51 C56 C55 -0.1(4) . . . . ?
P11 C51 C56 C55 179.1(2) . . . . ?
C66 C61 C62 C63 -2.1(4) . . . . ?
C81 C61 C62 C63 174.5(2) . . . . ?
C61 C62 C63 C64 -1.3(4) . . . . ?
C62 C63 C64 C65 2.1(4) . . . . ?
C63 C64 C65 C66 0.7(4) . . . . ?
C64 C65 C66 C61 -4.1(4) . . . . ?
C64 C65 C66 C67 176.5(2) . . . . ?
C62 C61 C66 C65 4.7(3) . . . . ?
C81 C61 C66 C65 -171.9(2) . . . . ?
C62 C61 C66 C67 -175.8(2) . . . . ?
C81 C61 C66 C67 7.6(3) . . . . ?
C65 C66 C67 C68 -9.2(4) . . . . ?
C61 C66 C67 C68 171.4(2) . . . . ?
C65 C66 C67 C87 173.2(2) . . . . ?
C61 C66 C67 C87 -6.2(3) . . . . ?
C66 C67 C68 C69B -6.9(4) . . . . ?
C87 C67 C68 C69B 170.8(2) . . . . ?
C66 C67 C68 P11 -177.92(19) . . . . ?
C87 C67 C68 P11 -0.3(3) . . . . ?
C88 P11 C68 C67 1.87(19) . . . . ?
C51 P11 C68 C67 110.25(18) . . . . ?
S11 P11 C68 C67 -120.55(16) . . . . ?
C88 P11 C68 C69B -170.85(19) . . . . ?
C51 P11 C68 C69B -62.5(2) . . . . ?
S11 P11 C68 C69B 66.7(2) . . . . ?
C73A C69A C70A C71A 1.2(3) . . . . ?
C69A C70A C71A S12A -3.2(2) . . . . ?
C70A C71A S12A C73A 3.50(18) . . . . ?
C70A C69A C73A S12A 1.7(3) . . . . ?
C71A S12A C73A C69A -3.3(2) . . . . ?
C67 C68 C69B C73B 126.3(3) . . . . ?
P11 C68 C69B C73B -63.2(3) . . . . ?
C67 C68 C69B C70B -62.0(4) . . . . ?
P11 C68 C69B C70B 108.5(3) . . . . ?
C73B C69B C70B S12B 1.2(3) . . . . ?
C68 C69B C70B S12B -171.4(2) . . . . ?
C69B C70B S12B C72B -3.2(2) . . . . ?
C70B S12B C72B C73B 3.50(18) . . . . ?
C70B C69B C73B C72B 1.7(3) . . . . ?
C68 C69B C73B C72B 174.3(2) . . . . ?
S12B C72B C73B C69B -3.3(2) . . . . ?
C62 C61 C81 C82 0.0(4) . . . . ?
C66 C61 C81 C82 176.6(2) . . . . ?
C62 C61 C81 C86 -176.6(2) . . . . ?
C66 C61 C81 C86 -0.1(4) . . . . ?
C86 C81 C82 C83 0.8(4) . . . . ?
C61 C81 C82 C83 -175.9(3) . . . . ?
C81 C82 C83 C84 2.6(5) . . . . ?
C82 C83 C84 C85 -2.5(4) . . . . ?
C83 C84 C85 C86 -1.0(4) . . . . ?
C84 C85 C86 C81 4.4(4) . . . . ?
C84 C85 C86 C87 -174.4(2) . . . . ?
C82 C81 C86 C85 -4.2(4) . . . . ?
C61 C81 C86 C85 172.5(2) . . . . ?
C82 C81 C86 C87 174.6(2) . . . . ?
C61 C81 C86 C87 -8.7(3) . . . . ?
C85 C86 C87 C88 10.8(4) . . . . ?
C81 C86 C87 C88 -168.0(2) . . . . ?
C85 C86 C87 C67 -171.5(2) . . . . ?
C81 C86 C87 C67 9.7(3) . . . . ?
C68 C67 C87 C88 -2.2(3) . . . . ?
C66 C67 C87 C88 175.6(2) . . . . ?
C68 C67 C87 C86 179.7(2) . . . . ?
C66 C67 C87 C86 -2.4(3) . . . . ?
C86 C87 C88 C89B 5.9(4) . . . . ?
C67 C87 C88 C89B -172.0(2) . . . . ?
C86 C87 C88 C89A 5.9(4) . . . . ?
C86 C87 C88 P11 -178.64(19) . . . . ?
C67 C87 C88 P11 3.5(3) . . . . ?
C68 P11 C88 C87 -3.09(19) . . . . ?
C51 P11 C88 C87 -109.51(18) . . . . ?
S11 P11 C88 C87 121.27(16) . . . . ?
C68 P11 C88 C89B 173.0(2) . . . . ?
C51 P11 C88 C89B 66.6(2) . . . . ?
S11 P11 C88 C89B -62.6(2) . . . . ?
C87 C88 C89A C93A 71.5(4) . . . . ?
C87 C88 C89A C90A -109.8(3) . . . . ?
C93A C89A C90A C91A -1.3(3) . . . . ?
C88 C89A C90A C91A 179.9(2) . . . . ?
C89A C90A C91A S13A 1.6(2) . . . . ?
C90A C91A S13A C93A -1.15(17) . . . . ?
C90A C89A C93A S13A 0.3(3) . . . . ?
C88 C89A C93A S13A 179.17(19) . . . . ?
C91A S13A C93A C89A 0.6(2) . . . . ?
C87 C88 C89B C93B 71.5(4) . . . . ?
P11 C88 C89B C93B -103.5(3) . . . . ?
C87 C88 C89B C90B -109.8(3) . . . . ?
P11 C88 C89B C90B 75.1(3) . . . . ?
C93B C89B C90B S13B -1.3(3) . . . . ?
C88 C89B C90B S13B 179.9(2) . . . . ?
C89B C90B S13B C92B 1.6(2) . . . . ?
C90B S13B C92B C93B -1.15(17) . . . . ?
C90B C89B C93B C92B 0.3(3) . . . . ?
C88 C89B C93B C92B 179.17(19) . . . . ?
S13B C92B C93B C89B 0.6(2) . . . . ?

#----------------------------------------------------------------------------#
#===END OF CIF FILE FOR WD161                                                #
#----------------------------------------------------------------------------#
####################################################################### 
# 
# 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_WD169
_database_code_depnum_ccdc_archive 'CCDC 1430205'
_audit_update_record             
;
2015-10-08 deposited with the CCDC.
2015-11-18 downloaded from the CCDC.
;

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C30 H17 P S3)'
_chemical_formula_sum            'C60 H34 P2 S6'
_chemical_formula_weight         1009.17
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#


_space_group_crystal_system      Monoclinic
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
_space_group_IT_number           4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.3219(4)
_cell_length_b                   14.7114(5)
_cell_length_c                   15.3878(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.192(2)
_cell_angle_gamma                90
_cell_volume                     2299.76(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8742
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      27.48
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       board
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.035
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1040
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.411
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_T_max  0.986

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_r_equivalents  0.0395
_diffrn_reflns_av_uneti/neti     0.0584
_diffrn_reflns_number            18324
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.950
_diffrn_reflns_theta_max         27.492
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_reflns_number_total             10239
_reflns_number_gt                8282
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'CRYSCALc (T. Roisnel, local program, 2015)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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     
'w=1/[σ²(Fo²)+(0.0841P)²+1.6534P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10239
_refine_ls_number_parameters     616
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_ref         0.1559
_refine_ls_wR_factor_gt          0.1405
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.420
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.63(12)

# End of res file
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.11033(15) 0.25064(11) 0.96599(10) 0.0329(3) Uani 1 1 d . . .
S1 S 0.1791(2) 0.37337(14) 0.99044(16) 0.0625(6) Uani 1 1 d . . .
S2 S -0.22152(14) 0.29722(10) 0.64785(10) 0.0326(3) Uani 1 1 d . . .
C1 C -0.0144(6) 0.2207(5) 1.0303(4) 0.0410(15) Uani 1 1 d . . .
C2 C -0.0813(8) 0.2906(7) 1.0650(4) 0.064(2) Uani 1 1 d . . .
H2 H -0.0564 0.3519 1.0576 0.076 Uiso 1 1 calc R U .
C3 C -0.1816(10) 0.2725(11) 1.1095(5) 0.088(4) Uani 1 1 d . . .
H3 H -0.2271 0.3201 1.1331 0.105 Uiso 1 1 calc R U .
C4 C -0.2153(8) 0.1813(12) 1.1191(5) 0.090(5) Uani 1 1 d . . .
H4 H -0.2859 0.1679 1.1492 0.108 Uiso 1 1 calc R U .
C5 C -0.1511(8) 0.1106(9) 1.0873(5) 0.073(3) Uani 1 1 d . . .
H5 H -0.1754 0.0494 1.0958 0.088 Uiso 1 1 calc R U .
C6 C -0.0471(6) 0.1313(6) 1.0411(4) 0.0498(19) Uani 1 1 d . . .
H6 H -0.0007 0.0839 1.0180 0.060 Uiso 1 1 calc R U .
C7 C 0.2284(5) 0.1579(4) 0.9726(4) 0.0292(12) Uani 1 1 d . . .
C8A C 0.3143(6) 0.1364(5) 1.0563(4) 0.0399(15) Uani 0.497(11) 1 d . . P
C9A C 0.3918(7) 0.1988(6) 1.1097(4) 0.0504(18) Uani 0.497(11) 1 d . . P
H9A H 0.3970 0.2608 1.0935 0.060 Uiso 0.497(11) 1 calc R U P
C10A C 0.4711(4) 0.1592(4) 1.1996(3) 0.0863(19) Uani 0.497(11) 1 d . . P
H10A H 0.5311 0.1896 1.2441 0.104 Uiso 0.497(11) 1 calc R U P
S11A S 0.4243(3) 0.0554(3) 1.1963(2) 0.0656(14) Uani 0.497(11) 1 d . . P
C12A C 0.3217(9) 0.0527(7) 1.0996(6) 0.066(2) Uani 0.497(11) 1 d . . P
H12A H 0.2738 0.0002 1.0767 0.079 Uiso 0.497(11) 1 calc R U P
C8B C 0.3143(6) 0.1364(5) 1.0563(4) 0.0399(15) Uani 0.503(11) 1 d . . P
C9B C 0.3918(7) 0.1988(6) 1.1097(4) 0.0504(18) Uani 0.503(11) 1 d . . P
H9B H 0.3970 0.2608 1.0935 0.060 Uiso 0.503(11) 1 calc R U P
S10B S 0.4711(4) 0.1592(4) 1.1996(3) 0.0863(19) Uani 0.503(11) 1 d . . P
C11B C 0.4243(3) 0.0554(3) 1.1963(2) 0.0656(14) Uani 0.503(11) 1 d . . P
H11B H 0.4485 0.0082 1.2381 0.079 Uiso 0.503(11) 1 calc R U P
C12B C 0.3217(9) 0.0527(7) 1.0996(6) 0.066(2) Uani 0.503(11) 1 d . . P
H12B H 0.2738 0.0002 1.0767 0.079 Uiso 0.503(11) 1 calc R U P
C13 C 0.2199(5) 0.1207(4) 0.8896(3) 0.0256(11) Uani 1 1 d . . .
C14 C 0.3046(5) 0.0509(3) 0.8597(3) 0.0258(11) Uani 1 1 d . . .
C15 C 0.4178(6) 0.0169(4) 0.9152(4) 0.0401(14) Uani 1 1 d . . .
H15 H 0.4394 0.0384 0.9742 0.048 Uiso 1 1 calc R U .
C16 C 0.4973(6) -0.0465(5) 0.8858(5) 0.0432(16) Uani 1 1 d . . .
H16 H 0.5711 -0.0702 0.9249 0.052 Uiso 1 1 calc R U .
C17 C 0.4700(7) -0.0756(4) 0.8000(5) 0.0441(16) Uani 1 1 d . . .
H17 H 0.5248 -0.1198 0.7798 0.053 Uiso 1 1 calc R U .
C18 C 0.3643(6) -0.0413(4) 0.7432(4) 0.0347(13) Uani 1 1 d . . .
H18 H 0.3486 -0.0609 0.6834 0.042 Uiso 1 1 calc R U .
C19 C 0.2787(6) 0.0220(3) 0.7707(4) 0.0265(11) Uani 1 1 d . . .
C20 C 0.1649(5) 0.0577(4) 0.7074(3) 0.0255(11) Uani 1 1 d . . .
C21 C 0.1337(6) 0.0297(4) 0.6209(4) 0.0347(13) Uani 1 1 d . . .
H21 H 0.1852 -0.0165 0.6004 0.042 Uiso 1 1 calc R U .
C22 C 0.0274(6) 0.0675(4) 0.5619(4) 0.0348(12) Uani 1 1 d . . .
H22 H 0.0089 0.0467 0.5025 0.042 Uiso 1 1 calc R U .
C23 C -0.0490(6) 0.1333(4) 0.5888(3) 0.0287(12) Uani 1 1 d . . .
H23 H -0.1214 0.1574 0.5486 0.034 Uiso 1 1 calc R U .
C24 C -0.0207(5) 0.1659(3) 0.6762(3) 0.0233(10) Uani 1 1 d . . .
C25 C 0.0866(5) 0.1272(3) 0.7355(3) 0.0224(10) Uani 1 1 d . . .
C26 C 0.1137(5) 0.1589(4) 0.8235(3) 0.0231(10) Uani 1 1 d . . .
C27 C 0.0429(5) 0.2281(3) 0.8527(3) 0.0236(10) Uani 1 1 d . . .
C28 C -0.0611(5) 0.2705(4) 0.7956(4) 0.0259(11) Uani 1 1 d . . .
C29 C -0.1418(6) 0.3458(4) 0.8092(4) 0.0363(13) Uani 1 1 d . . .
H29 H -0.1341 0.3778 0.8635 0.044 Uiso 1 1 calc R U .
C30 C -0.2309(6) 0.3670(4) 0.7362(4) 0.0398(14) Uani 1 1 d . . .
H30 H -0.2923 0.4154 0.7340 0.048 Uiso 1 1 calc R U .
C31 C -0.0931(5) 0.2372(3) 0.7088(3) 0.0239(10) Uani 1 1 d . . .
P11 P 0.49241(13) 0.06769(9) 0.50337(8) 0.0239(3) Uani 1 1 d . . .
S21 S 0.45330(17) -0.06011(10) 0.47561(11) 0.0401(4) Uani 1 1 d . . .
S22 S 0.80971(17) 0.03687(12) 0.82813(10) 0.0426(4) Uani 1 1 d . . .
C51 C 0.6078(5) 0.1185(4) 0.4409(3) 0.0246(11) Uani 1 1 d . . .
C52 C 0.6827(6) 0.0652(4) 0.3941(3) 0.0325(12) Uani 1 1 d . . .
H52 H 0.6709 0.0012 0.3912 0.039 Uiso 1 1 calc R U .
C53 C 0.7756(7) 0.1068(5) 0.3512(4) 0.0393(14) Uani 1 1 d . . .
H53 H 0.8265 0.0708 0.3185 0.047 Uiso 1 1 calc R U .
C54 C 0.7940(7) 0.1993(5) 0.3560(4) 0.0408(15) Uani 1 1 d . . .
H54 H 0.8587 0.2269 0.3277 0.049 Uiso 1 1 calc R U .
C55 C 0.7187(6) 0.2523(4) 0.4019(4) 0.0350(13) Uani 1 1 d . . .
H55 H 0.7308 0.3164 0.4047 0.042 Uiso 1 1 calc R U .
C56 C 0.6254(6) 0.2121(4) 0.4441(4) 0.0294(12) Uani 1 1 d . . .
H56 H 0.5732 0.2487 0.4753 0.035 Uiso 1 1 calc R U .
C57 C 0.3572(5) 0.1484(4) 0.4947(3) 0.0251(10) Uani 1 1 d . . .
C58A C 0.2706(6) 0.1588(4) 0.4075(4) 0.0320(12) Uani 0.403(11) 1 d . . P
C59A C 0.1939(7) 0.0873(5) 0.3673(4) 0.0424(16) Uani 0.403(11) 1 d . . P
H59A H 0.1892 0.0297 0.3945 0.051 Uiso 0.403(11) 1 calc R U P
C60A C 0.1120(3) 0.1120(3) 0.26816(18) 0.0617(12) Uani 0.403(11) 1 d . . P
H60A H 0.0547 0.0763 0.2265 0.074 Uiso 0.403(11) 1 calc R U P
S61A S 0.1637(5) 0.2232(4) 0.2639(3) 0.0779(19) Uani 0.403(11) 1 d . . P
C62A C 0.2645(7) 0.2350(5) 0.3541(4) 0.0485(17) Uani 0.403(11) 1 d . . P
H62A H 0.3151 0.2885 0.3696 0.058 Uiso 0.403(11) 1 calc R U P
C58B C 0.2706(6) 0.1588(4) 0.4075(4) 0.0320(12) Uani 0.597(11) 1 d . . P
C59B C 0.1939(7) 0.0873(5) 0.3673(4) 0.0424(16) Uani 0.597(11) 1 d . . P
H59B H 0.1892 0.0297 0.3945 0.051 Uiso 0.597(11) 1 calc R U P
S60B S 0.1120(3) 0.1120(3) 0.26816(18) 0.0617(12) Uani 0.597(11) 1 d . . P
C61B C 0.1637(5) 0.2232(4) 0.2639(3) 0.0779(19) Uani 0.597(11) 1 d . . P
H61B H 0.1380 0.2668 0.2186 0.093 Uiso 0.597(11) 1 calc R U P
C62B C 0.2645(7) 0.2350(5) 0.3541(4) 0.0485(17) Uani 0.597(11) 1 d . . P
H62B H 0.3151 0.2885 0.3696 0.058 Uiso 0.597(11) 1 calc R U P
C63 C 0.3623(5) 0.1926(4) 0.5736(3) 0.0243(11) Uani 1 1 d . . .
C64 C 0.2731(6) 0.2614(4) 0.5990(4) 0.0291(12) Uani 1 1 d . . .
C65 C 0.1625(6) 0.2914(4) 0.5395(4) 0.0345(13) Uani 1 1 d . . .
H65 H 0.1466 0.2681 0.4809 0.041 Uiso 1 1 calc R U .
C66 C 0.0765(6) 0.3538(4) 0.5642(5) 0.0396(14) Uani 1 1 d . . .
H66 H 0.0023 0.3736 0.5229 0.048 Uiso 1 1 calc R U .
C67 C 0.0990(7) 0.3880(4) 0.6501(5) 0.0417(15) Uani 1 1 d . . .
H67 H 0.0399 0.4308 0.6678 0.050 Uiso 1 1 calc R U .
C68 C 0.2065(6) 0.3594(4) 0.7086(4) 0.0370(14) Uani 1 1 d . . .
H68 H 0.2206 0.3833 0.7668 0.044 Uiso 1 1 calc R U .
C69 C 0.2966(6) 0.2964(4) 0.6862(4) 0.0315(12) Uani 1 1 d . . .
C70 C 0.4097(6) 0.2653(4) 0.7529(4) 0.0310(12) Uani 1 1 d . . .
C71 C 0.4353(7) 0.2976(5) 0.8395(4) 0.0447(16) Uani 1 1 d . . .
H71 H 0.3806 0.3433 0.8575 0.054 Uiso 1 1 calc R U .
C72 C 0.5408(8) 0.2631(6) 0.8998(4) 0.0511(19) Uani 1 1 d . . .
H72 H 0.5560 0.2860 0.9585 0.061 Uiso 1 1 calc R U .
C73 C 0.6226(7) 0.1981(5) 0.8781(4) 0.0418(16) Uani 1 1 d . . .
H73 H 0.6939 0.1769 0.9210 0.050 Uiso 1 1 calc R U .
C74 C 0.6018(6) 0.1619(4) 0.7914(3) 0.0313(13) Uani 1 1 d . . .
C75 C 0.4934(5) 0.1970(4) 0.7291(3) 0.0272(11) Uani 1 1 d . . .
C76 C 0.4720(5) 0.1609(4) 0.6421(3) 0.0250(11) Uani 1 1 d . . .
C77 C 0.5514(5) 0.0944(3) 0.6169(3) 0.0240(10) Uani 1 1 d . . .
C78 C 0.6577(5) 0.0568(4) 0.6769(3) 0.0282(11) Uani 1 1 d . . .
C79 C 0.7481(6) -0.0132(4) 0.6649(4) 0.0363(14) Uani 1 1 d . . .
H79 H 0.7482 -0.0438 0.6106 0.044 Uiso 1 1 calc R U .
C80 C 0.8340(7) -0.0311(4) 0.7406(5) 0.0437(16) Uani 1 1 d . . .
H80 H 0.9006 -0.0762 0.7450 0.052 Uiso 1 1 calc R U .
C81 C 0.6798(6) 0.0927(4) 0.7630(3) 0.0317(13) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C27 1.790(5) . ?
P1 C1 1.812(7) . ?
P1 C7 1.820(6) . ?
P1 S1 1.952(2) . ?
S2 C30 1.719(7) . ?
S2 C31 1.725(5) . ?
C1 C6 1.375(11) . ?
C1 C2 1.397(10) . ?
C2 C3 1.365(13) . ?
C2 H2 0.9500 . ?
C3 C4 1.401(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.370(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.422(10) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C13 1.378(7) . ?
C7 C8B 1.463(8) . ?
C7 C8A 1.463(8) . ?
C8A C9A 1.387(10) . ?
C8A C12A 1.396(11) . ?
C9A C10A 1.588(8) . ?
C9A H9A 0.9500 . ?
C10A S11A 1.600(7) . ?
C10A H10A 0.9500 . ?
S11A C12A 1.667(9) . ?
C12A H12A 0.9500 . ?
C8B C9B 1.387(10) . ?
C8B C12B 1.396(11) . ?
C9B S10B 1.588(8) . ?
C9B H9B 0.9500 . ?
S10B C11B 1.600(7) . ?
C11B C12B 1.667(9) . ?
C11B H11B 0.9500 . ?
C12B H12B 0.9500 . ?
C13 C26 1.469(7) . ?
C13 C14 1.474(8) . ?
C14 C15 1.411(8) . ?
C14 C19 1.414(7) . ?
C15 C16 1.370(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.369(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.368(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.399(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.483(8) . ?
C20 C21 1.377(8) . ?
C20 C25 1.418(7) . ?
C21 C22 1.409(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.359(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.410(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.423(7) . ?
C24 C31 1.429(7) . ?
C25 C26 1.414(7) . ?
C26 C27 1.374(7) . ?
C27 C28 1.406(7) . ?
C28 C31 1.407(7) . ?
C28 C29 1.424(8) . ?
C29 C30 1.356(9) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
P11 C77 1.789(5) . ?
P11 C51 1.818(6) . ?
P11 C57 1.819(6) . ?
P11 S21 1.9543(19) . ?
S22 C80 1.731(8) . ?
S22 C81 1.733(6) . ?
C51 C56 1.389(8) . ?
C51 C52 1.389(8) . ?
C52 C53 1.397(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.375(10) . ?
C53 H53 0.9500 . ?
C54 C55 1.381(9) . ?
C54 H54 0.9500 . ?
C55 C56 1.385(8) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C63 1.370(7) . ?
C57 C58B 1.484(7) . ?
C58A C62A 1.386(9) . ?
C58A C59A 1.393(9) . ?
C59A C60A 1.648(7) . ?
C59A H59A 0.9500 . ?
C60A S61A 1.726(7) . ?
C60A H60A 0.9500 . ?
S61A C62A 1.590(8) . ?
C62A H62A 0.9500 . ?
C58B C62B 1.386(9) . ?
C58B C59B 1.393(9) . ?
C59B S60B 1.648(7) . ?
C59B H59B 0.9500 . ?
S60B C61B 1.726(7) . ?
C61B C62B 1.590(8) . ?
C61B H61B 0.9500 . ?
C62B H62B 0.9500 . ?
C63 C64 1.467(8) . ?
C63 C76 1.479(7) . ?
C64 C65 1.403(8) . ?
C64 C69 1.417(8) . ?
C65 C66 1.377(9) . ?
C65 H65 0.9500 . ?
C66 C67 1.395(10) . ?
C66 H66 0.9500 . ?
C67 C68 1.365(10) . ?
C67 H67 0.9500 . ?
C68 C69 1.399(8) . ?
C68 H68 0.9500 . ?
C69 C70 1.484(9) . ?
C70 C71 1.397(8) . ?
C70 C75 1.414(8) . ?
C71 C72 1.396(11) . ?
C71 H71 0.9500 . ?
C72 C73 1.355(11) . ?
C72 H72 0.9500 . ?
C73 C74 1.417(8) . ?
C73 H73 0.9500 . ?
C74 C81 1.415(9) . ?
C74 C75 1.434(8) . ?
C75 C76 1.421(7) . ?
C76 C77 1.376(8) . ?
C77 C78 1.415(7) . ?
C78 C81 1.406(8) . ?
C78 C79 1.424(9) . ?
C79 C80 1.358(9) . ?
C79 H79 0.9500 . ?
C80 H80 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 P1 C1 107.2(3) . . ?
C27 P1 C7 93.3(2) . . ?
C1 P1 C7 108.7(3) . . ?
C27 P1 S1 115.1(2) . . ?
C1 P1 S1 112.9(3) . . ?
C7 P1 S1 117.8(2) . . ?
C30 S2 C31 91.2(3) . . ?
C6 C1 C2 120.7(7) . . ?
C6 C1 P1 120.8(5) . . ?
C2 C1 P1 118.5(7) . . ?
C3 C2 C1 121.2(11) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C2 C3 C4 117.7(10) . . ?
C2 C3 H3 121.1 . . ?
C4 C3 H3 121.1 . . ?
C5 C4 C3 123.0(9) . . ?
C5 C4 H4 118.5 . . ?
C3 C4 H4 118.5 . . ?
C4 C5 C6 118.1(11) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
C1 C6 C5 119.3(8) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C13 C7 C8B 131.2(6) . . ?
C13 C7 P1 108.3(4) . . ?
C8B C7 P1 120.5(4) . . ?
C8A C7 P1 120.5(4) . . ?
C9A C8A C12A 108.9(6) . . ?
C9A C8A C7 125.0(6) . . ?
C12A C8A C7 125.8(7) . . ?
C8A C9A C10A 115.3(7) . . ?
C8A C9A H9A 122.3 . . ?
C10A C9A H9A 122.3 . . ?
C9A C10A S11A 102.5(4) . . ?
C9A C10A H10A 128.8 . . ?
S11A C10A H10A 128.8 . . ?
C10A S11A C12A 101.1(4) . . ?
C8A C12A S11A 112.2(7) . . ?
C8A C12A H12A 123.9 . . ?
S11A C12A H12A 123.9 . . ?
C9B C8B C12B 108.9(6) . . ?
C9B C8B C7 125.0(6) . . ?
C12B C8B C7 125.8(7) . . ?
C8B C9B S10B 115.3(7) . . ?
C8B C9B H9B 122.3 . . ?
S10B C9B H9B 122.3 . . ?
C9B S10B C11B 102.5(4) . . ?
S10B C11B C12B 101.1(4) . . ?
S10B C11B H11B 129.5 . . ?
C12B C11B H11B 129.5 . . ?
C8B C12B C11B 112.2(7) . . ?
C8B C12B H12B 123.9 . . ?
C11B C12B H12B 123.9 . . ?
C7 C13 C26 114.0(5) . . ?
C7 C13 C14 128.5(5) . . ?
C26 C13 C14 117.5(4) . . ?
C15 C14 C19 118.3(5) . . ?
C15 C14 C13 122.1(5) . . ?
C19 C14 C13 119.4(5) . . ?
C16 C15 C14 121.4(6) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C17 C16 C15 119.9(6) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.4(6) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C19 121.8(6) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C18 C19 C14 118.1(5) . . ?
C18 C19 C20 120.4(5) . . ?
C14 C19 C20 121.5(5) . . ?
C21 C20 C25 117.5(5) . . ?
C21 C20 C19 123.5(5) . . ?
C25 C20 C19 118.9(4) . . ?
C20 C21 C22 121.8(6) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C23 C22 C21 120.9(5) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 120.0(5) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C25 118.8(5) . . ?
C23 C24 C31 123.5(5) . . ?
C25 C24 C31 117.7(4) . . ?
C26 C25 C20 120.2(5) . . ?
C26 C25 C24 118.8(5) . . ?
C20 C25 C24 121.0(5) . . ?
C27 C26 C25 122.1(5) . . ?
C27 C26 C13 115.7(4) . . ?
C25 C26 C13 122.3(5) . . ?
C26 C27 C28 121.1(5) . . ?
C26 C27 P1 108.5(4) . . ?
C28 C27 P1 130.4(4) . . ?
C27 C28 C31 117.6(5) . . ?
C27 C28 C29 131.0(5) . . ?
C31 C28 C29 111.4(5) . . ?
C30 C29 C28 112.7(6) . . ?
C30 C29 H29 123.6 . . ?
C28 C29 H29 123.6 . . ?
C29 C30 S2 113.1(5) . . ?
C29 C30 H30 123.4 . . ?
S2 C30 H30 123.4 . . ?
C28 C31 C24 122.6(5) . . ?
C28 C31 S2 111.5(4) . . ?
C24 C31 S2 125.8(4) . . ?
C77 P11 C51 106.5(2) . . ?
C77 P11 C57 93.0(2) . . ?
C51 P11 C57 105.0(2) . . ?
C77 P11 S21 116.49(18) . . ?
C51 P11 S21 114.16(19) . . ?
C57 P11 S21 119.06(19) . . ?
C80 S22 C81 91.5(3) . . ?
C56 C51 C52 119.7(5) . . ?
C56 C51 P11 118.9(4) . . ?
C52 C51 P11 121.3(4) . . ?
C51 C52 C53 119.3(6) . . ?
C51 C52 H52 120.3 . . ?
C53 C52 H52 120.3 . . ?
C54 C53 C52 120.5(6) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C53 C54 C55 120.1(6) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C55 C56 120.0(6) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 C51 120.3(6) . . ?
C55 C56 H56 119.8 . . ?
C51 C56 H56 119.8 . . ?
C63 C57 C58B 132.5(5) . . ?
C63 C57 P11 109.7(4) . . ?
C58B C57 P11 117.7(4) . . ?
C62A C58A C59A 112.7(6) . . ?
C58A C59A C60A 113.7(5) . . ?
C58A C59A H59A 123.1 . . ?
C60A C59A H59A 123.1 . . ?
C59A C60A S61A 97.6(3) . . ?
C59A C60A H60A 131.2 . . ?
S61A C60A H60A 131.2 . . ?
C62A S61A C60A 103.3(4) . . ?
C58A C62A S61A 112.5(6) . . ?
C58A C62A H62A 123.8 . . ?
S61A C62A H62A 123.8 . . ?
C62B C58B C59B 112.7(6) . . ?
C62B C58B C57 125.2(6) . . ?
C59B C58B C57 121.9(6) . . ?
C58B C59B S60B 113.7(5) . . ?
C58B C59B H59B 123.1 . . ?
S60B C59B H59B 123.1 . . ?
C59B S60B C61B 97.6(3) . . ?
C62B C61B S60B 103.3(4) . . ?
C62B C61B H61B 128.4 . . ?
S60B C61B H61B 128.4 . . ?
C58B C62B C61B 112.5(6) . . ?
C58B C62B H62B 123.8 . . ?
C61B C62B H62B 123.8 . . ?
C57 C63 C64 129.5(5) . . ?
C57 C63 C76 112.7(5) . . ?
C64 C63 C76 117.7(5) . . ?
C65 C64 C69 119.2(6) . . ?
C65 C64 C63 121.3(5) . . ?
C69 C64 C63 119.5(5) . . ?
C66 C65 C64 121.3(6) . . ?
C66 C65 H65 119.4 . . ?
C64 C65 H65 119.4 . . ?
C65 C66 C67 119.7(6) . . ?
C65 C66 H66 120.2 . . ?
C67 C66 H66 120.2 . . ?
C68 C67 C66 119.6(6) . . ?
C68 C67 H67 120.2 . . ?
C66 C67 H67 120.2 . . ?
C67 C68 C69 122.6(6) . . ?
C67 C68 H68 118.7 . . ?
C69 C68 H68 118.7 . . ?
C68 C69 C64 117.7(6) . . ?
C68 C69 C70 120.7(5) . . ?
C64 C69 C70 121.6(5) . . ?
C71 C70 C75 117.9(6) . . ?
C71 C70 C69 123.2(6) . . ?
C75 C70 C69 118.8(5) . . ?
C72 C71 C70 120.2(7) . . ?
C72 C71 H71 119.9 . . ?
C70 C71 H71 119.9 . . ?
C73 C72 C71 122.7(6) . . ?
C73 C72 H72 118.7 . . ?
C71 C72 H72 118.7 . . ?
C72 C73 C74 120.0(6) . . ?
C72 C73 H73 120.0 . . ?
C74 C73 H73 120.0 . . ?
C81 C74 C73 124.2(6) . . ?
C81 C74 C75 118.1(5) . . ?
C73 C74 C75 117.7(6) . . ?
C70 C75 C76 120.6(5) . . ?
C70 C75 C74 121.5(5) . . ?
C76 C75 C74 117.9(5) . . ?
C77 C76 C75 122.0(5) . . ?
C77 C76 C63 116.3(5) . . ?
C75 C76 C63 121.7(5) . . ?
C76 C77 C78 121.7(5) . . ?
C76 C77 P11 108.3(4) . . ?
C78 C77 P11 129.9(4) . . ?
C81 C78 C77 116.5(5) . . ?
C81 C78 C79 113.1(5) . . ?
C77 C78 C79 130.4(5) . . ?
C80 C79 C78 111.9(6) . . ?
C80 C79 H79 124.1 . . ?
C78 C79 H79 124.1 . . ?
C79 C80 S22 113.1(5) . . ?
C79 C80 H80 123.4 . . ?
S22 C80 H80 123.4 . . ?
C78 C81 C74 123.7(5) . . ?
C78 C81 S22 110.3(5) . . ?
C74 C81 S22 125.9(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
C27 P1 C1 C6 70.6(6) . . . . ?
C7 P1 C1 C6 -29.0(6) . . . . ?
S1 P1 C1 C6 -161.6(4) . . . . ?
C27 P1 C1 C2 -106.2(5) . . . . ?
C7 P1 C1 C2 154.1(5) . . . . ?
S1 P1 C1 C2 21.5(6) . . . . ?
C6 C1 C2 C3 -0.9(10) . . . . ?
P1 C1 C2 C3 176.0(6) . . . . ?
C1 C2 C3 C4 0.0(12) . . . . ?
C2 C3 C4 C5 1.0(14) . . . . ?
C3 C4 C5 C6 -1.1(12) . . . . ?
C2 C1 C6 C5 0.7(9) . . . . ?
P1 C1 C6 C5 -176.1(5) . . . . ?
C4 C5 C6 C1 0.2(10) . . . . ?
C27 P1 C7 C13 5.2(4) . . . . ?
C1 P1 C7 C13 114.6(4) . . . . ?
S1 P1 C7 C13 -115.5(4) . . . . ?
C27 P1 C7 C8B -176.5(5) . . . . ?
C1 P1 C7 C8B -67.1(5) . . . . ?
S1 P1 C7 C8B 62.9(5) . . . . ?
C1 P1 C7 C8A -67.1(5) . . . . ?
S1 P1 C7 C8A 62.9(5) . . . . ?
P1 C7 C8A C9A -51.1(8) . . . . ?
P1 C7 C8A C12A 122.0(7) . . . . ?
C12A C8A C9A C10A 3.0(9) . . . . ?
C7 C8A C9A C10A 177.2(5) . . . . ?
C8A C9A C10A S11A -2.1(7) . . . . ?
C9A C10A S11A C12A 0.4(5) . . . . ?
C9A C8A C12A S11A -2.6(9) . . . . ?
C7 C8A C12A S11A -176.7(5) . . . . ?
C10A S11A C12A C8A 1.2(7) . . . . ?
C13 C7 C8B C9B 126.8(8) . . . . ?
P1 C7 C8B C9B -51.1(8) . . . . ?
C13 C7 C8B C12B -60.1(10) . . . . ?
P1 C7 C8B C12B 122.0(7) . . . . ?
C12B C8B C9B S10B 3.0(9) . . . . ?
C7 C8B C9B S10B 177.2(5) . . . . ?
C8B C9B S10B C11B -2.1(7) . . . . ?
C9B S10B C11B C12B 0.4(5) . . . . ?
C9B C8B C12B C11B -2.6(9) . . . . ?
C7 C8B C12B C11B -176.7(5) . . . . ?
S10B C11B C12B C8B 1.2(7) . . . . ?
C8B C7 C13 C26 176.6(6) . . . . ?
P1 C7 C13 C26 -5.3(6) . . . . ?
C8B C7 C13 C14 -5.2(10) . . . . ?
P1 C7 C13 C14 172.9(4) . . . . ?
C7 C13 C14 C15 -5.2(9) . . . . ?
C26 C13 C14 C15 173.0(5) . . . . ?
C7 C13 C14 C19 -179.9(5) . . . . ?
C26 C13 C14 C19 -1.7(7) . . . . ?
C19 C14 C15 C16 -3.7(9) . . . . ?
C13 C14 C15 C16 -178.5(6) . . . . ?
C14 C15 C16 C17 2.4(10) . . . . ?
C15 C16 C17 C18 0.4(10) . . . . ?
C16 C17 C18 C19 -1.9(10) . . . . ?
C17 C18 C19 C14 0.5(8) . . . . ?
C17 C18 C19 C20 -179.9(5) . . . . ?
C15 C14 C19 C18 2.2(8) . . . . ?
C13 C14 C19 C18 177.1(5) . . . . ?
C15 C14 C19 C20 -177.4(5) . . . . ?
C13 C14 C19 C20 -2.5(7) . . . . ?
C18 C19 C20 C21 2.3(8) . . . . ?
C14 C19 C20 C21 -178.1(5) . . . . ?
C18 C19 C20 C25 -174.8(5) . . . . ?
C14 C19 C20 C25 4.8(7) . . . . ?
C25 C20 C21 C22 -0.6(8) . . . . ?
C19 C20 C21 C22 -177.7(5) . . . . ?
C20 C21 C22 C23 -0.3(9) . . . . ?
C21 C22 C23 C24 1.3(9) . . . . ?
C22 C23 C24 C25 -1.4(8) . . . . ?
C22 C23 C24 C31 177.7(5) . . . . ?
C21 C20 C25 C26 180.0(5) . . . . ?
C19 C20 C25 C26 -2.7(7) . . . . ?
C21 C20 C25 C24 0.4(8) . . . . ?
C19 C20 C25 C24 177.7(5) . . . . ?
C23 C24 C25 C26 -179.0(5) . . . . ?
C31 C24 C25 C26 1.8(7) . . . . ?
C23 C24 C25 C20 0.6(7) . . . . ?
C31 C24 C25 C20 -178.6(5) . . . . ?
C20 C25 C26 C27 178.0(5) . . . . ?
C24 C25 C26 C27 -2.4(8) . . . . ?
C20 C25 C26 C13 -1.6(8) . . . . ?
C24 C25 C26 C13 178.0(5) . . . . ?
C7 C13 C26 C27 2.7(7) . . . . ?
C14 C13 C26 C27 -175.7(5) . . . . ?
C7 C13 C26 C25 -177.7(5) . . . . ?
C14 C13 C26 C25 3.8(7) . . . . ?
C25 C26 C27 C28 0.2(8) . . . . ?
C13 C26 C27 C28 179.8(5) . . . . ?
C25 C26 C27 P1 -178.1(4) . . . . ?
C13 C26 C27 P1 1.5(6) . . . . ?
C1 P1 C27 C26 -114.5(4) . . . . ?
C7 P1 C27 C26 -3.8(4) . . . . ?
S1 P1 C27 C26 119.0(3) . . . . ?
C1 P1 C27 C28 67.3(6) . . . . ?
C7 P1 C27 C28 178.1(5) . . . . ?
S1 P1 C27 C28 -59.1(5) . . . . ?
C26 C27 C28 C31 2.4(8) . . . . ?
P1 C27 C28 C31 -179.6(4) . . . . ?
C26 C27 C28 C29 -175.7(6) . . . . ?
P1 C27 C28 C29 2.3(9) . . . . ?
C27 C28 C29 C30 178.9(6) . . . . ?
C31 C28 C29 C30 0.7(8) . . . . ?
C28 C29 C30 S2 0.0(7) . . . . ?
C31 S2 C30 C29 -0.5(5) . . . . ?
C27 C28 C31 C24 -3.0(8) . . . . ?
C29 C28 C31 C24 175.5(5) . . . . ?
C27 C28 C31 S2 -179.6(4) . . . . ?
C29 C28 C31 S2 -1.1(6) . . . . ?
C23 C24 C31 C28 -178.2(5) . . . . ?
C25 C24 C31 C28 0.9(7) . . . . ?
C23 C24 C31 S2 -2.1(8) . . . . ?
C25 C24 C31 S2 176.9(4) . . . . ?
C30 S2 C31 C28 0.9(4) . . . . ?
C30 S2 C31 C24 -175.5(5) . . . . ?
C77 P11 C51 C56 -60.8(5) . . . . ?
C57 P11 C51 C56 37.0(5) . . . . ?
S21 P11 C51 C56 169.2(4) . . . . ?
C77 P11 C51 C52 115.9(5) . . . . ?
C57 P11 C51 C52 -146.3(4) . . . . ?
S21 P11 C51 C52 -14.1(5) . . . . ?
C56 C51 C52 C53 0.4(8) . . . . ?
P11 C51 C52 C53 -176.3(4) . . . . ?
C51 C52 C53 C54 0.7(9) . . . . ?
C52 C53 C54 C55 -1.3(10) . . . . ?
C53 C54 C55 C56 0.7(9) . . . . ?
C54 C55 C56 C51 0.5(9) . . . . ?
C52 C51 C56 C55 -1.0(8) . . . . ?
P11 C51 C56 C55 175.8(4) . . . . ?
C77 P11 C57 C63 1.4(4) . . . . ?
C51 P11 C57 C63 -106.6(4) . . . . ?
S21 P11 C57 C63 124.1(3) . . . . ?
C77 P11 C57 C58B 177.8(4) . . . . ?
C51 P11 C57 C58B 69.8(5) . . . . ?
S21 P11 C57 C58B -59.5(5) . . . . ?
C62A C58A C59A C60A -1.7(8) . . . . ?
C58A C59A C60A S61A -1.1(6) . . . . ?
C59A C60A S61A C62A 3.1(4) . . . . ?
C59A C58A C62A S61A 4.1(8) . . . . ?
C60A S61A C62A C58A -4.5(6) . . . . ?
C63 C57 C58B C62B 64.6(9) . . . . ?
P11 C57 C58B C62B -110.8(6) . . . . ?
C63 C57 C58B C59B -121.2(7) . . . . ?
P11 C57 C58B C59B 63.3(7) . . . . ?
C62B C58B C59B S60B -1.7(8) . . . . ?
C57 C58B C59B S60B -176.5(5) . . . . ?
C58B C59B S60B C61B -1.1(6) . . . . ?
C59B S60B C61B C62B 3.1(4) . . . . ?
C59B C58B C62B C61B 4.1(8) . . . . ?
C57 C58B C62B C61B 178.7(5) . . . . ?
S60B C61B C62B C58B -4.5(6) . . . . ?
C58B C57 C63 C64 6.0(10) . . . . ?
P11 C57 C63 C64 -178.3(4) . . . . ?
C58B C57 C63 C76 -177.1(6) . . . . ?
P11 C57 C63 C76 -1.4(6) . . . . ?
C57 C63 C64 C65 0.3(9) . . . . ?
C76 C63 C64 C65 -176.4(5) . . . . ?
C57 C63 C64 C69 178.5(5) . . . . ?
C76 C63 C64 C69 1.8(7) . . . . ?
C69 C64 C65 C66 -0.2(8) . . . . ?
C63 C64 C65 C66 178.0(5) . . . . ?
C64 C65 C66 C67 -0.3(9) . . . . ?
C65 C66 C67 C68 0.4(9) . . . . ?
C66 C67 C68 C69 -0.1(9) . . . . ?
C67 C68 C69 C64 -0.3(8) . . . . ?
C67 C68 C69 C70 -178.0(5) . . . . ?
C65 C64 C69 C68 0.5(8) . . . . ?
C63 C64 C69 C68 -177.8(5) . . . . ?
C65 C64 C69 C70 178.2(5) . . . . ?
C63 C64 C69 C70 -0.1(8) . . . . ?
C68 C69 C70 C71 -1.7(8) . . . . ?
C64 C69 C70 C71 -179.3(6) . . . . ?
C68 C69 C70 C75 175.8(5) . . . . ?
C64 C69 C70 C75 -1.8(8) . . . . ?
C75 C70 C71 C72 0.2(9) . . . . ?
C69 C70 C71 C72 177.8(6) . . . . ?
C70 C71 C72 C73 0.2(11) . . . . ?
C71 C72 C73 C74 -0.6(11) . . . . ?
C72 C73 C74 C81 -178.5(6) . . . . ?
C72 C73 C74 C75 0.5(9) . . . . ?
C71 C70 C75 C76 179.6(5) . . . . ?
C69 C70 C75 C76 1.9(8) . . . . ?
C71 C70 C75 C74 -0.3(8) . . . . ?
C69 C70 C75 C74 -177.9(5) . . . . ?
C81 C74 C75 C70 179.0(5) . . . . ?
C73 C74 C75 C70 -0.1(8) . . . . ?
C81 C74 C75 C76 -0.8(7) . . . . ?
C73 C74 C75 C76 -179.9(5) . . . . ?
C70 C75 C76 C77 -179.8(5) . . . . ?
C74 C75 C76 C77 0.0(8) . . . . ?
C70 C75 C76 C63 -0.2(8) . . . . ?
C74 C75 C76 C63 179.7(5) . . . . ?
C57 C63 C76 C77 0.7(7) . . . . ?
C64 C63 C76 C77 178.0(5) . . . . ?
C57 C63 C76 C75 -178.9(5) . . . . ?
C64 C63 C76 C75 -1.7(7) . . . . ?
C75 C76 C77 C78 1.2(8) . . . . ?
C63 C76 C77 C78 -178.5(5) . . . . ?
C75 C76 C77 P11 -180.0(4) . . . . ?
C63 C76 C77 P11 0.4(6) . . . . ?
C51 P11 C77 C76 105.6(4) . . . . ?
C57 P11 C77 C76 -1.0(4) . . . . ?
S21 P11 C77 C76 -125.7(3) . . . . ?
C51 P11 C77 C78 -75.7(5) . . . . ?
C57 P11 C77 C78 177.7(5) . . . . ?
S21 P11 C77 C78 53.0(5) . . . . ?
C76 C77 C78 C81 -1.5(8) . . . . ?
P11 C77 C78 C81 180.0(4) . . . . ?
C76 C77 C78 C79 178.1(6) . . . . ?
P11 C77 C78 C79 -0.5(9) . . . . ?
C81 C78 C79 C80 1.4(7) . . . . ?
C77 C78 C79 C80 -178.2(6) . . . . ?
C78 C79 C80 S22 -0.7(7) . . . . ?
C81 S22 C80 C79 -0.1(5) . . . . ?
C77 C78 C81 C74 0.6(8) . . . . ?
C79 C78 C81 C74 -179.0(5) . . . . ?
C77 C78 C81 S22 178.2(4) . . . . ?
C79 C78 C81 S22 -1.5(6) . . . . ?
C73 C74 C81 C78 179.6(6) . . . . ?
C75 C74 C81 C78 0.5(8) . . . . ?
C73 C74 C81 S22 2.4(8) . . . . ?
C75 C74 C81 S22 -176.7(4) . . . . ?
C80 S22 C81 C78 0.9(5) . . . . ?
C80 S22 C81 C74 178.4(5) . . . . ?

#----------------------------------------------------------------------------#
#===END OF CIF FILE FOR WD169                                                #
#----------------------------------------------------------------------------#
####################################################################### 
# 
# 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_import
_database_code_depnum_ccdc_archive 'CCDC 1430206'
_audit_update_record             
;
2015-10-08 deposited with the CCDC.
2015-11-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H25 O4 P S3'
_chemical_formula_sum            'C34 H25 O4 P S3'
_chemical_formula_weight         624.69

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'
S S 0.1246 0.1234 '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                   9.843(1)
_cell_length_b                   11.691(1)
_cell_length_c                   13.887(1)
_cell_angle_alpha                101.061(2)
_cell_angle_beta                 101.113(2)
_cell_angle_gamma                103.285(2)
_cell_volume                     1478.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.54
_cell_measurement_theta_max      27.46

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             648
_exptl_absorpt_coefficient_mu    0.344
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       none
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            18967
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         27.46
_reflns_number_total             6709
_reflns_number_gt                5332
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0654P)²+0.2412P] 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     SHELXL
_refine_ls_extinction_coef       0.020(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6709
_refine_ls_number_parameters     380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.1206
_refine_ls_wR_factor_gt          0.1023
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_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
P1 P 0.77531(5) 0.03583(4) 0.79914(4) 0.01951(14) Uani 1 1 d . . .
S1 S 0.92509(5) -0.03851(5) 0.76838(4) 0.02806(15) Uani 1 1 d . . .
S2 S 0.37057(5) 0.19672(4) 0.47687(4) 0.02160(14) Uani 1 1 d . . .
S3 S 0.09027(5) -0.26484(5) 0.64219(4) 0.02686(15) Uani 1 1 d . . .
O1 O 1.09650(15) 0.43802(13) 0.69521(12) 0.0335(4) Uani 1 1 d . . .
O2 O 0.62313(15) 0.38454(12) 0.50086(11) 0.0238(3) Uani 1 1 d . . .
O3 O 0.56650(16) -0.49620(12) 0.76978(11) 0.0278(3) Uani 1 1 d . . .
O4 O 0.66659(18) -0.22876(13) 1.09522(11) 0.0325(4) Uani 1 1 d . . .
C1 C 0.6943(2) 0.10830(17) 0.70880(14) 0.0185(4) Uani 1 1 d . . .
C2 C 0.7541(2) 0.20983(16) 0.67178(14) 0.0187(4) Uani 1 1 d . . .
C3 C 0.9028(2) 0.27246(17) 0.70482(15) 0.0221(4) Uani 1 1 d . . .
H3 H 0.9647 0.2468 0.7501 0.027 Uiso 1 1 calc R . .
C4 C 0.9545(2) 0.37129(18) 0.66935(16) 0.0240(4) Uani 1 1 d . . .
C5 C 0.8640(2) 0.41285(17) 0.60134(15) 0.0232(4) Uani 1 1 d . . .
H5 H 0.9015 0.4811 0.5795 0.028 Uiso 1 1 calc R . .
C6 C 0.7201(2) 0.35241(16) 0.56722(15) 0.0194(4) Uani 1 1 d . . .
C7 C 0.6597(2) 0.24775(16) 0.60003(14) 0.0174(4) Uani 1 1 d . . .
C8 C 0.5111(2) 0.18079(16) 0.56592(14) 0.0173(4) Uani 1 1 d . . .
C9 C 0.2495(2) 0.07160(17) 0.49243(15) 0.0220(4) Uani 1 1 d . . .
H9 H 0.1533 0.0436 0.4568 0.026 Uiso 1 1 calc R . .
C10 C 0.3103(2) 0.01902(16) 0.56212(14) 0.0181(4) Uani 1 1 d . . .
C11 C 0.2523(2) -0.08589(16) 0.60053(14) 0.0181(4) Uani 1 1 d . . .
C12 C 0.1131(2) -0.15656(17) 0.57532(15) 0.0228(4) Uani 1 1 d . . .
H12 H 0.0393 -0.1468 0.5273 0.027 Uiso 1 1 calc R . .
C13 C 0.2681(2) -0.21922(18) 0.70514(16) 0.0234(4) Uani 1 1 d . . .
H13 H 0.3087 -0.2555 0.7530 0.028 Uiso 1 1 calc R . .
C14 C 0.3442(2) -0.12274(16) 0.67683(14) 0.0182(4) Uani 1 1 d . . .
C15 C 0.4986(2) -0.05755(16) 0.71705(14) 0.0182(4) Uani 1 1 d . . .
C16 C 0.6037(2) -0.07442(17) 0.78763(15) 0.0193(4) Uani 1 1 d . . .
C17 C 0.5509(2) 0.04686(16) 0.67545(14) 0.0172(4) Uani 1 1 d . . .
C18 C 0.4589(2) 0.08153(16) 0.60359(14) 0.0166(4) Uani 1 1 d . . .
C19 C 0.60145(19) -0.17379(17) 0.83950(15) 0.0195(4) Uani 1 1 d . . .
C20 C 0.5799(2) -0.29120(17) 0.78302(15) 0.0207(4) Uani 1 1 d . . .
H20 H 0.5602 -0.3079 0.7127 0.025 Uiso 1 1 calc R . .
C21 C 0.5877(2) -0.38377(17) 0.83188(15) 0.0201(4) Uani 1 1 d . . .
C22 C 0.6163(2) -0.36069(17) 0.93655(15) 0.0215(4) Uani 1 1 d . . .
H22 H 0.6208 -0.4229 0.9689 0.026 Uiso 1 1 calc R . .
C23 C 0.6382(2) -0.24191(18) 0.99270(15) 0.0220(4) Uani 1 1 d . . .
C24 C 0.6324(2) -0.14805(17) 0.94560(15) 0.0197(4) Uani 1 1 d . . .
H24 H 0.6487 -0.0694 0.9837 0.024 Uiso 1 1 calc R . .
C25 C 0.8262(2) 0.14479(17) 0.92124(15) 0.0223(4) Uani 1 1 d . . .
C26 C 0.7323(2) 0.21057(19) 0.94861(17) 0.0294(5) Uani 1 1 d . . .
H26 H 0.6421 0.1963 0.9054 0.035 Uiso 1 1 calc R . .
C27 C 0.7727(3) 0.2972(2) 1.03995(18) 0.0364(5) Uani 1 1 d . . .
H27 H 0.7094 0.3406 1.0580 0.044 Uiso 1 1 calc R . .
C28 C 0.9075(3) 0.3193(2) 1.10448(17) 0.0351(5) Uani 1 1 d . . .
H28 H 0.9356 0.3787 1.1651 0.042 Uiso 1 1 calc R . .
C29 C 1.0001(3) 0.2524(2) 1.07829(18) 0.0378(6) Uani 1 1 d . . .
H29 H 1.0897 0.2661 1.1221 0.045 Uiso 1 1 calc R . .
C30 C 0.9601(2) 0.1653(2) 0.98736(17) 0.0303(5) Uani 1 1 d . . .
H30 H 1.0226 0.1205 0.9704 0.036 Uiso 1 1 calc R . .
C100 C 1.1967(2) 0.3970(2) 0.7595(2) 0.0487(7) Uani 1 1 d . . .
H10A H 1.2918 0.4503 0.7722 0.073 Uiso 1 1 calc R . .
H10B H 1.1954 0.3163 0.7271 0.073 Uiso 1 1 calc R . .
H10C H 1.1702 0.3967 0.8225 0.073 Uiso 1 1 calc R . .
C200 C 0.6746(2) 0.49443(19) 0.47088(18) 0.0324(5) Uani 1 1 d . . .
H20A H 0.5973 0.5076 0.4244 0.049 Uiso 1 1 calc R . .
H20B H 0.7513 0.4875 0.4386 0.049 Uiso 1 1 calc R . .
H20C H 0.7097 0.5616 0.5296 0.049 Uiso 1 1 calc R . .
C300 C 0.5899(3) -0.59017(19) 0.81794(18) 0.0354(5) Uani 1 1 d . . .
H30A H 0.5720 -0.6641 0.7674 0.053 Uiso 1 1 calc R . .
H30B H 0.5257 -0.6020 0.8614 0.053 Uiso 1 1 calc R . .
H30C H 0.6878 -0.5674 0.8574 0.053 Uiso 1 1 calc R . .
C400 C 0.6910(2) -0.1101(2) 1.15774(16) 0.0312(5) Uani 1 1 d . . .
H40A H 0.7095 -0.1128 1.2276 0.047 Uiso 1 1 calc R . .
H40B H 0.6073 -0.0819 1.1409 0.047 Uiso 1 1 calc R . .
H40C H 0.7725 -0.0558 1.1467 0.047 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
P1 C1 1.806(2) . ?
P1 C25 1.816(2) . ?
P1 C16 1.832(2) . ?
P1 S1 1.9494(10) . ?
S2 C9 1.739(2) . ?
S2 C8 1.739(2) . ?
S3 C13 1.707(2) . ?
S3 C12 1.708(2) . ?
O1 C4 1.374(2) . ?
O1 C100 1.429(3) . ?
O2 C6 1.363(2) . ?
O2 C200 1.438(2) . ?
O3 C21 1.373(2) . ?
O3 C300 1.430(3) . ?
O4 C23 1.368(2) . ?
O4 C400 1.429(3) . ?
C1 C17 1.370(3) . ?
C1 C2 1.431(3) . ?
C2 C3 1.418(3) . ?
C2 C7 1.433(3) . ?
C3 C4 1.372(3) . ?
C4 C5 1.404(3) . ?
C5 C6 1.373(3) . ?
C6 C7 1.429(3) . ?
C7 C8 1.428(3) . ?
C8 C18 1.395(3) . ?
C9 C10 1.359(3) . ?
C10 C18 1.424(3) . ?
C10 C11 1.470(3) . ?
C11 C12 1.367(3) . ?
C11 C14 1.453(3) . ?
C13 C14 1.372(3) . ?
C14 C15 1.476(3) . ?
C15 C16 1.359(3) . ?
C15 C17 1.478(2) . ?
C16 C19 1.478(3) . ?
C17 C18 1.399(3) . ?
C19 C20 1.390(3) . ?
C19 C24 1.403(3) . ?
C20 C21 1.392(3) . ?
C21 C22 1.386(3) . ?
C22 C23 1.402(3) . ?
C23 C24 1.387(3) . ?
C25 C26 1.393(3) . ?
C25 C30 1.394(3) . ?
C26 C27 1.386(3) . ?
C27 C28 1.388(3) . ?
C28 C29 1.386(4) . ?
C29 C30 1.384(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 C25 105.90(9) . . ?
C1 P1 C16 92.93(9) . . ?
C25 P1 C16 109.12(9) . . ?
C1 P1 S1 118.34(7) . . ?
C25 P1 S1 114.67(7) . . ?
C16 P1 S1 113.57(8) . . ?
C9 S2 C8 92.15(10) . . ?
C13 S3 C12 92.40(10) . . ?
C4 O1 C100 117.02(17) . . ?
C6 O2 C200 117.03(16) . . ?
C21 O3 C300 116.88(16) . . ?
C23 O4 C400 117.48(16) . . ?
C17 C1 C2 121.18(18) . . ?
C17 C1 P1 107.19(14) . . ?
C2 C1 P1 131.63(15) . . ?
C3 C2 C1 121.39(18) . . ?
C3 C2 C7 120.17(17) . . ?
C1 C2 C7 118.44(17) . . ?
C4 C3 C2 119.32(19) . . ?
C3 C4 O1 124.40(19) . . ?
C3 C4 C5 121.83(18) . . ?
O1 C4 C5 113.76(17) . . ?
C6 C5 C4 119.77(18) . . ?
O2 C6 C5 124.54(17) . . ?
O2 C6 C7 114.26(17) . . ?
C5 C6 C7 121.20(18) . . ?
C8 C7 C6 123.42(17) . . ?
C8 C7 C2 118.93(16) . . ?
C6 C7 C2 117.65(17) . . ?
C18 C8 C7 120.23(17) . . ?
C18 C8 S2 108.64(14) . . ?
C7 C8 S2 131.10(15) . . ?
C10 C9 S2 113.00(15) . . ?
C9 C10 C18 110.63(17) . . ?
C9 C10 C11 132.63(18) . . ?
C18 C10 C11 116.73(17) . . ?
C12 C11 C14 111.85(17) . . ?
C12 C11 C10 127.33(18) . . ?
C14 C11 C10 120.78(16) . . ?
C11 C12 S3 112.13(16) . . ?
C14 C13 S3 112.10(16) . . ?
C13 C14 C11 111.51(17) . . ?
C13 C14 C15 127.19(18) . . ?
C11 C14 C15 121.28(17) . . ?
C16 C15 C14 131.77(18) . . ?
C16 C15 C17 112.66(17) . . ?
C14 C15 C17 115.56(17) . . ?
C15 C16 C19 130.09(17) . . ?
C15 C16 P1 109.54(14) . . ?
C19 C16 P1 119.63(14) . . ?
C1 C17 C18 120.69(17) . . ?
C1 C17 C15 117.58(17) . . ?
C18 C17 C15 121.72(17) . . ?
C8 C18 C17 120.50(17) . . ?
C8 C18 C10 115.58(17) . . ?
C17 C18 C10 123.90(17) . . ?
C20 C19 C24 120.26(18) . . ?
C20 C19 C16 119.49(18) . . ?
C24 C19 C16 120.05(17) . . ?
C19 C20 C21 119.86(18) . . ?
O3 C21 C22 123.59(17) . . ?
O3 C21 C20 115.57(17) . . ?
C22 C21 C20 120.84(18) . . ?
C21 C22 C23 118.78(18) . . ?
O4 C23 C24 124.55(18) . . ?
O4 C23 C22 114.12(17) . . ?
C24 C23 C22 121.33(18) . . ?
C23 C24 C19 118.92(17) . . ?
C26 C25 C30 119.4(2) . . ?
C26 C25 P1 120.02(16) . . ?
C30 C25 P1 120.56(16) . . ?
C27 C26 C25 120.3(2) . . ?
C26 C27 C28 120.1(2) . . ?
C29 C28 C27 119.7(2) . . ?
C30 C29 C28 120.5(2) . . ?
C29 C30 C25 120.0(2) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.115
