# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009
data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Alex Ionkin'
_publ_contact_author_email       ALEX.S.IONKIN@USA.DUPONT.COM

_publ_section_title              
;
A Thermal Stereospecific Rearrangement of 1,1-Linked
Four-Membered Rings to Bicyclic Bridgehead Five Membered Rings:
A Phosphorus Turn.
;
loop_
_publ_author_name
'Alex Ionkin'
'Brian M. Fish'
'William J Marshall'

# Attachment 'Acyclic_to_Bicyclic__Dalton_Revised_Cif.cif'

data_07081
_database_code_depnum_ccdc_archive 'CCDC 743950'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H56 O2 P2 Si2'
_chemical_formula_weight         542.85

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'
Si Si 0.0817 0.0704 '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                   17.239(9)
_cell_length_b                   9.498(5)
_cell_length_c                   21.389(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.493(8)
_cell_angle_gamma                90.00
_cell_volume                     3454(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ireg.blok
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.220
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.044
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1192
_exptl_absorpt_coefficient_mu    0.216
_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      173(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 P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            44249
_diffrn_reflns_av_R_equivalents  0.0879
_diffrn_reflns_av_sigmaI/netI    0.0667
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         27.14
_reflns_number_total             7448
_reflns_number_gt                3732
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1038P)^2^+1.0538P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7448
_refine_ls_number_parameters     333
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1407
_refine_ls_R_factor_gt           0.0718
_refine_ls_wR_factor_ref         0.2276
_refine_ls_wR_factor_gt          0.1830
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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
P1 P 0.18749(6) 1.03305(10) 0.10399(4) 0.0594(3) Uani 1 1 d . . .
P2 P 0.18519(6) 0.94589(10) 0.19920(4) 0.0619(3) Uani 1 1 d . . .
Si1 Si 0.10439(7) 0.74017(12) 0.00968(5) 0.0720(4) Uani 1 1 d . . .
Si2 Si 0.10690(9) 1.24689(15) 0.26897(7) 0.0986(5) Uani 1 1 d . . .
O1 O 0.19612(15) 0.7638(3) 0.04668(12) 0.0697(7) Uani 1 1 d . . .
O2 O 0.19917(17) 1.2113(3) 0.26347(13) 0.0776(8) Uani 1 1 d . . .
C1 C 0.2292(2) 0.8868(4) 0.06566(15) 0.0594(9) Uani 1 1 d . . .
C2 C 0.3006(2) 0.9376(4) 0.06370(15) 0.0574(9) Uani 1 1 d . . .
C3 C 0.2945(3) 1.0797(4) 0.09779(18) 0.0622(11) Uani 1 1 d . . .
C4 C 0.2302(3) 1.0867(4) 0.25045(16) 0.0657(10) Uani 1 1 d . . .
C5 C 0.2995(3) 1.0302(4) 0.27015(17) 0.0671(10) Uani 1 1 d . . .
C6 C 0.2896(3) 0.8883(5) 0.23430(18) 0.0692(12) Uani 1 1 d . . .
C7 C 0.0367(3) 0.7608(6) 0.0637(3) 0.135(2) Uani 1 1 d . . .
H7A H 0.0497 0.6959 0.0983 0.202 Uiso 1 1 calc R . .
H7B H -0.0157 0.7422 0.0422 0.202 Uiso 1 1 calc R . .
H7C H 0.0396 0.8553 0.0798 0.202 Uiso 1 1 calc R . .
C8 C 0.1042(4) 0.5656(6) -0.0223(4) 0.152(3) Uani 1 1 d . . .
H8A H 0.1031 0.4981 0.0109 0.229 Uiso 1 1 calc R . .
H8B H 0.1508 0.5518 -0.0407 0.229 Uiso 1 1 calc R . .
H8C H 0.0586 0.5534 -0.0543 0.229 Uiso 1 1 calc R . .
C9 C 0.0867(4) 0.8678(8) -0.0540(3) 0.158(3) Uani 1 1 d . . .
H9A H 0.0970 0.9607 -0.0370 0.237 Uiso 1 1 calc R . .
H9B H 0.0329 0.8616 -0.0745 0.237 Uiso 1 1 calc R . .
H9C H 0.1208 0.8487 -0.0842 0.237 Uiso 1 1 calc R . .
C10 C 0.3710(2) 0.8696(4) 0.04178(18) 0.0709(11) Uani 1 1 d . . .
C11 C 0.3614(3) 0.7128(5) 0.0386(3) 0.1053(17) Uani 1 1 d . . .
H11A H 0.3539 0.6778 0.0793 0.158 Uiso 1 1 calc R . .
H11B H 0.4078 0.6710 0.0271 0.158 Uiso 1 1 calc R . .
H11C H 0.3166 0.6891 0.0075 0.158 Uiso 1 1 calc R . .
C12 C 0.3810(3) 0.9245(5) -0.0245(2) 0.0905(14) Uani 1 1 d . . .
H12A H 0.3883 1.0247 -0.0227 0.136 Uiso 1 1 calc R . .
H12B H 0.3348 0.9023 -0.0545 0.136 Uiso 1 1 calc R . .
H12C H 0.4260 0.8807 -0.0373 0.136 Uiso 1 1 calc R . .
C13 C 0.4455(3) 0.9043(5) 0.0884(2) 0.0892(13) Uani 1 1 d . . .
H13A H 0.4407 0.8688 0.1296 0.134 Uiso 1 1 calc R . .
H13B H 0.4527 1.0045 0.0906 0.134 Uiso 1 1 calc R . .
H13C H 0.4900 0.8613 0.0743 0.134 Uiso 1 1 calc R . .
C14 C 0.3038(2) 1.2295(4) 0.06742(17) 0.0701(11) Uani 1 1 d . . .
C15 C 0.2557(3) 1.2302(4) 0.0004(2) 0.0852(13) Uani 1 1 d . . .
H15A H 0.2556 1.3234 -0.0170 0.128 Uiso 1 1 calc R . .
H15B H 0.2027 1.2016 0.0022 0.128 Uiso 1 1 calc R . .
H15C H 0.2788 1.1660 -0.0259 0.128 Uiso 1 1 calc R . .
C16 C 0.3906(3) 1.2609(5) 0.0659(2) 0.0972(15) Uani 1 1 d . . .
H16A H 0.3958 1.3554 0.0513 0.146 Uiso 1 1 calc R . .
H16B H 0.4101 1.1961 0.0377 0.146 Uiso 1 1 calc R . .
H16C H 0.4202 1.2507 0.1078 0.146 Uiso 1 1 calc R . .
C17 C 0.2682(3) 1.3319(5) 0.1085(2) 0.1062(17) Uani 1 1 d . . .
H17A H 0.2687 1.4248 0.0910 0.159 Uiso 1 1 calc R . .
H17B H 0.2983 1.3313 0.1505 0.159 Uiso 1 1 calc R . .
H17C H 0.2150 1.3047 0.1103 0.159 Uiso 1 1 calc R . .
C18 C 0.0532(5) 1.2730(11) 0.1915(4) 0.240(6) Uani 1 1 d . . .
H18A H 0.0706 1.2066 0.1629 0.360 Uiso 1 1 calc R . .
H18B H 0.0619 1.3670 0.1776 0.360 Uiso 1 1 calc R . .
H18C H -0.0019 1.2594 0.1920 0.360 Uiso 1 1 calc R . .
C19 C 0.0680(7) 1.1010(8) 0.3085(6) 0.279(7) Uani 1 1 d . . .
H19A H 0.0599 1.0218 0.2803 0.418 Uiso 1 1 calc R . .
H19B H 0.0189 1.1278 0.3206 0.418 Uiso 1 1 calc R . .
H19C H 0.1047 1.0759 0.3457 0.418 Uiso 1 1 calc R . .
C20 C 0.1111(4) 1.4016(6) 0.3179(3) 0.135(2) Uani 1 1 d . . .
H20A H 0.1284 1.4803 0.2956 0.202 Uiso 1 1 calc R . .
H20B H 0.1473 1.3863 0.3565 0.202 Uiso 1 1 calc R . .
H20C H 0.0598 1.4209 0.3277 0.202 Uiso 1 1 calc R . .
C21 C 0.3720(3) 1.0907(6) 0.3113(2) 0.0889(13) Uani 1 1 d . . .
C22 C 0.3801(3) 1.0400(7) 0.3804(2) 0.1169(19) Uani 1 1 d . . .
H22A H 0.3854 0.9394 0.3817 0.175 Uiso 1 1 calc R . .
H22B H 0.3342 1.0669 0.3975 0.175 Uiso 1 1 calc R . .
H22C H 0.4258 1.0821 0.4050 0.175 Uiso 1 1 calc R . .
C23 C 0.3650(3) 1.2503(6) 0.3106(3) 0.133(2) Uani 1 1 d . . .
H23A H 0.3569 1.2832 0.2676 0.199 Uiso 1 1 calc R . .
H23B H 0.4125 1.2907 0.3333 0.199 Uiso 1 1 calc R . .
H23C H 0.3213 1.2778 0.3304 0.199 Uiso 1 1 calc R . .
C24 C 0.4458(3) 1.0501(7) 0.2853(2) 0.119(2) Uani 1 1 d . . .
H24A H 0.4418 1.0832 0.2424 0.179 Uiso 1 1 calc R . .
H24B H 0.4514 0.9496 0.2860 0.179 Uiso 1 1 calc R . .
H24C H 0.4909 1.0920 0.3109 0.179 Uiso 1 1 calc R . .
C25 C 0.2919(3) 0.7404(4) 0.26716(17) 0.0750(12) Uani 1 1 d . . .
C26 C 0.2432(3) 0.7454(4) 0.32036(19) 0.0818(12) Uani 1 1 d . . .
H26A H 0.2667 0.8105 0.3523 0.123 Uiso 1 1 calc R . .
H26B H 0.2416 0.6533 0.3386 0.123 Uiso 1 1 calc R . .
H26C H 0.1907 0.7755 0.3037 0.123 Uiso 1 1 calc R . .
C27 C 0.2554(4) 0.6398(5) 0.2155(2) 0.1099(18) Uani 1 1 d . . .
H27A H 0.2859 0.6401 0.1817 0.165 Uiso 1 1 calc R . .
H27B H 0.2026 0.6691 0.1993 0.165 Uiso 1 1 calc R . .
H27C H 0.2547 0.5465 0.2326 0.165 Uiso 1 1 calc R . .
C28 C 0.3779(3) 0.7007(6) 0.2923(2) 0.1097(18) Uani 1 1 d . . .
H28A H 0.4090 0.7148 0.2595 0.165 Uiso 1 1 calc R . .
H28B H 0.3806 0.6036 0.3049 0.165 Uiso 1 1 calc R . .
H28C H 0.3977 0.7589 0.3280 0.165 Uiso 1 1 calc R . .
H3A H 0.3204(16) 1.080(3) 0.1276(14) 0.024(8) Uiso 1 1 d . . .
H6A H 0.311(2) 0.884(4) 0.2073(18) 0.064(12) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
P1 0.0768(7) 0.0620(6) 0.0419(5) -0.0030(4) 0.0167(4) 0.0059(5)
P2 0.0800(7) 0.0667(6) 0.0412(5) -0.0071(4) 0.0162(5) -0.0104(5)
Si1 0.0744(8) 0.0776(8) 0.0639(7) -0.0087(5) 0.0111(6) -0.0076(6)
Si2 0.1017(11) 0.0959(10) 0.1078(11) -0.0428(8) 0.0453(9) -0.0101(8)
O1 0.0738(18) 0.0648(16) 0.0691(16) -0.0071(13) 0.0071(14) -0.0023(13)
O2 0.091(2) 0.0707(18) 0.0733(18) -0.0139(14) 0.0211(15) -0.0075(14)
C1 0.086(3) 0.055(2) 0.0356(17) -0.0039(15) 0.0056(17) 0.0085(19)
C2 0.064(2) 0.072(2) 0.0365(17) 0.0019(15) 0.0076(16) 0.0046(19)
C3 0.077(3) 0.079(3) 0.0296(18) 0.0048(17) 0.0062(19) 0.010(2)
C4 0.085(3) 0.072(3) 0.0445(19) -0.0149(17) 0.024(2) -0.016(2)
C5 0.073(3) 0.083(3) 0.047(2) -0.0022(19) 0.0172(19) -0.010(2)
C6 0.077(3) 0.096(3) 0.0378(19) 0.005(2) 0.019(2) -0.002(2)
C7 0.101(4) 0.152(5) 0.162(6) -0.055(4) 0.053(4) -0.044(4)
C8 0.110(5) 0.124(5) 0.214(8) -0.079(5) 0.000(5) -0.017(4)
C9 0.181(7) 0.181(7) 0.095(4) 0.050(4) -0.029(4) -0.043(5)
C10 0.069(3) 0.085(3) 0.061(2) -0.004(2) 0.015(2) 0.011(2)
C11 0.099(4) 0.093(4) 0.132(4) -0.021(3) 0.041(3) 0.019(3)
C12 0.091(3) 0.122(4) 0.066(3) -0.005(2) 0.035(2) 0.012(3)
C13 0.076(3) 0.113(4) 0.078(3) 0.018(3) 0.014(2) 0.015(3)
C14 0.075(3) 0.085(3) 0.053(2) -0.0061(19) 0.018(2) -0.005(2)
C15 0.110(4) 0.082(3) 0.067(3) 0.011(2) 0.025(3) 0.012(2)
C16 0.114(4) 0.094(3) 0.086(3) 0.011(3) 0.023(3) -0.026(3)
C17 0.165(5) 0.075(3) 0.085(3) -0.011(2) 0.041(3) -0.021(3)
C18 0.159(7) 0.340(13) 0.190(8) -0.157(9) -0.062(6) 0.131(8)
C19 0.363(14) 0.126(6) 0.439(18) -0.080(8) 0.334(14) -0.063(7)
C20 0.165(6) 0.108(4) 0.144(5) -0.062(4) 0.065(4) -0.006(4)
C21 0.079(3) 0.116(4) 0.069(3) -0.002(3) 0.003(2) -0.028(3)
C22 0.114(4) 0.176(6) 0.055(3) -0.015(3) -0.001(3) -0.027(4)
C23 0.116(5) 0.118(5) 0.148(6) -0.021(4) -0.026(4) -0.048(4)
C24 0.077(3) 0.194(6) 0.084(3) 0.019(4) 0.007(3) -0.024(3)
C25 0.092(3) 0.094(3) 0.0411(19) -0.0057(19) 0.018(2) 0.032(2)
C26 0.113(4) 0.076(3) 0.060(2) 0.009(2) 0.023(2) -0.002(2)
C27 0.184(6) 0.079(3) 0.070(3) 0.000(2) 0.031(3) 0.025(3)
C28 0.125(4) 0.130(4) 0.081(3) 0.024(3) 0.037(3) 0.040(3)

_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 1.820(4) . ?
P1 C3 1.923(5) . ?
P1 P2 2.2046(16) . ?
P2 C4 1.820(4) . ?
P2 C6 1.912(5) . ?
Si1 O1 1.663(3) . ?
Si1 C7 1.784(6) . ?
Si1 C8 1.794(5) . ?
Si1 C9 1.811(6) . ?
Si2 O2 1.649(3) . ?
Si2 C18 1.778(8) . ?
Si2 C20 1.799(5) . ?
Si2 C19 1.809(8) . ?
O1 C1 1.333(4) . ?
O2 C4 1.346(5) . ?
C1 C2 1.329(5) . ?
C2 C10 1.516(5) . ?
C2 C3 1.546(5) . ?
C3 C14 1.583(5) . ?
C4 C5 1.315(5) . ?
C5 C21 1.518(6) . ?
C5 C6 1.546(6) . ?
C6 C25 1.569(6) . ?
C10 C11 1.498(6) . ?
C10 C13 1.527(6) . ?
C10 C12 1.546(6) . ?
C14 C17 1.507(6) . ?
C14 C16 1.531(6) . ?
C14 C15 1.533(6) . ?
C21 C24 1.521(7) . ?
C21 C23 1.521(7) . ?
C21 C22 1.538(6) . ?
C25 C27 1.517(6) . ?
C25 C26 1.522(5) . ?
C25 C28 1.538(6) . ?

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 C3 71.95(18) . . ?
C1 P1 P2 101.43(12) . . ?
C3 P1 P2 108.29(13) . . ?
C4 P2 C6 72.2(2) . . ?
C4 P2 P1 102.10(13) . . ?
C6 P2 P1 108.12(13) . . ?
O1 Si1 C7 110.5(2) . . ?
O1 Si1 C8 104.4(2) . . ?
C7 Si1 C8 112.9(3) . . ?
O1 Si1 C9 107.2(2) . . ?
C7 Si1 C9 111.5(4) . . ?
C8 Si1 C9 110.0(4) . . ?
O2 Si2 C18 108.8(3) . . ?
O2 Si2 C20 105.2(2) . . ?
C18 Si2 C20 113.2(4) . . ?
O2 Si2 C19 108.2(4) . . ?
C18 Si2 C19 111.5(6) . . ?
C20 Si2 C19 109.6(4) . . ?
C1 O1 Si1 126.1(2) . . ?
C4 O2 Si2 128.0(3) . . ?
C2 C1 O1 131.3(3) . . ?
C2 C1 P1 100.0(3) . . ?
O1 C1 P1 128.7(3) . . ?
C1 C2 C10 130.4(4) . . ?
C1 C2 C3 99.6(3) . . ?
C10 C2 C3 129.6(3) . . ?
C2 C3 C14 124.9(3) . . ?
C2 C3 P1 88.4(3) . . ?
C14 C3 P1 113.5(3) . . ?
C5 C4 O2 131.6(4) . . ?
C5 C4 P2 99.6(3) . . ?
O2 C4 P2 128.8(3) . . ?
C4 C5 C21 130.5(4) . . ?
C4 C5 C6 100.1(3) . . ?
C21 C5 C6 129.1(4) . . ?
C5 C6 C25 124.5(3) . . ?
C5 C6 P2 88.0(3) . . ?
C25 C6 P2 112.6(3) . . ?
C11 C10 C2 110.5(3) . . ?
C11 C10 C13 108.5(4) . . ?
C2 C10 C13 109.7(3) . . ?
C11 C10 C12 108.8(4) . . ?
C2 C10 C12 110.8(3) . . ?
C13 C10 C12 108.5(4) . . ?
C17 C14 C16 112.3(4) . . ?
C17 C14 C15 109.5(4) . . ?
C16 C14 C15 111.0(3) . . ?
C17 C14 C3 105.2(3) . . ?
C16 C14 C3 110.4(3) . . ?
C15 C14 C3 108.2(3) . . ?
C5 C21 C24 110.5(4) . . ?
C5 C21 C23 108.4(4) . . ?
C24 C21 C23 108.6(4) . . ?
C5 C21 C22 112.0(4) . . ?
C24 C21 C22 108.9(4) . . ?
C23 C21 C22 108.5(5) . . ?
C27 C25 C26 110.6(4) . . ?
C27 C25 C28 111.1(4) . . ?
C26 C25 C28 111.4(3) . . ?
C27 C25 C6 105.1(3) . . ?
C26 C25 C6 109.3(3) . . ?
C28 C25 C6 109.1(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
C1 P1 P2 C4 131.1(2) . . . . ?
C3 P1 P2 C4 56.5(2) . . . . ?
C1 P1 P2 C6 56.1(2) . . . . ?
C3 P1 P2 C6 -18.4(2) . . . . ?
C7 Si1 O1 C1 -74.2(4) . . . . ?
C8 Si1 O1 C1 164.2(4) . . . . ?
C9 Si1 O1 C1 47.5(4) . . . . ?
C18 Si2 O2 C4 -81.9(5) . . . . ?
C20 Si2 O2 C4 156.5(4) . . . . ?
C19 Si2 O2 C4 39.4(5) . . . . ?
Si1 O1 C1 C2 -139.1(4) . . . . ?
Si1 O1 C1 P1 42.5(4) . . . . ?
C3 P1 C1 C2 -1.7(2) . . . . ?
P2 P1 C1 C2 -107.4(2) . . . . ?
C3 P1 C1 O1 177.2(3) . . . . ?
P2 P1 C1 O1 71.4(3) . . . . ?
O1 C1 C2 C10 -3.3(6) . . . . ?
P1 C1 C2 C10 175.5(3) . . . . ?
O1 C1 C2 C3 -176.8(4) . . . . ?
P1 C1 C2 C3 2.0(3) . . . . ?
C1 C2 C3 C14 -119.7(4) . . . . ?
C10 C2 C3 C14 66.8(6) . . . . ?
C1 C2 C3 P1 -1.9(3) . . . . ?
C10 C2 C3 P1 -175.4(3) . . . . ?
C1 P1 C3 C2 1.43(19) . . . . ?
P2 P1 C3 C2 97.84(19) . . . . ?
C1 P1 C3 C14 129.1(3) . . . . ?
P2 P1 C3 C14 -134.5(2) . . . . ?
Si2 O2 C4 C5 -146.1(4) . . . . ?
Si2 O2 C4 P2 33.6(5) . . . . ?
C6 P2 C4 C5 -0.3(2) . . . . ?
P1 P2 C4 C5 -105.7(2) . . . . ?
C6 P2 C4 O2 180.0(4) . . . . ?
P1 P2 C4 O2 74.6(3) . . . . ?
O2 C4 C5 C21 -5.1(7) . . . . ?
P2 C4 C5 C21 175.2(4) . . . . ?
O2 C4 C5 C6 -179.9(4) . . . . ?
P2 C4 C5 C6 0.3(3) . . . . ?
C4 C5 C6 C25 -116.7(4) . . . . ?
C21 C5 C6 C25 68.4(6) . . . . ?
C4 C5 C6 P2 -0.3(3) . . . . ?
C21 C5 C6 P2 -175.3(4) . . . . ?
C4 P2 C6 C5 0.2(2) . . . . ?
P1 P2 C6 C5 97.51(19) . . . . ?
C4 P2 C6 C25 127.1(3) . . . . ?
P1 P2 C6 C25 -135.7(2) . . . . ?
C1 C2 C10 C11 -17.3(6) . . . . ?
C3 C2 C10 C11 154.3(4) . . . . ?
C1 C2 C10 C13 -136.9(4) . . . . ?
C3 C2 C10 C13 34.7(5) . . . . ?
C1 C2 C10 C12 103.4(5) . . . . ?
C3 C2 C10 C12 -85.0(5) . . . . ?
C2 C3 C14 C17 162.3(4) . . . . ?
P1 C3 C14 C17 56.9(4) . . . . ?
C2 C3 C14 C16 -76.3(5) . . . . ?
P1 C3 C14 C16 178.3(3) . . . . ?
C2 C3 C14 C15 45.3(5) . . . . ?
P1 C3 C14 C15 -60.0(4) . . . . ?
C4 C5 C21 C24 -138.1(5) . . . . ?
C6 C5 C21 C24 35.4(6) . . . . ?
C4 C5 C21 C23 -19.3(6) . . . . ?
C6 C5 C21 C23 154.2(4) . . . . ?
C4 C5 C21 C22 100.3(6) . . . . ?
C6 C5 C21 C22 -86.2(5) . . . . ?
C5 C6 C25 C27 163.2(4) . . . . ?
P2 C6 C25 C27 59.2(4) . . . . ?
C5 C6 C25 C26 44.4(5) . . . . ?
P2 C6 C25 C26 -59.5(4) . . . . ?
C5 C6 C25 C28 -77.6(5) . . . . ?
P2 C6 C25 C28 178.4(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        27.14
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.054
#===END

data_07034
_database_code_depnum_ccdc_archive 'CCDC 743951'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H40 O2 P2'
_chemical_formula_weight         398.48

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   24.140(12)
_cell_length_b                   8.856(5)
_cell_length_c                   11.564(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.681(8)
_cell_angle_gamma                90.00
_cell_volume                     2328(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ireg.plate
_exptl_crystal_colour            gold
_exptl_crystal_size_min          0.060
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_max          0.440
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             872
_exptl_absorpt_coefficient_mu    0.200
_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      173(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 P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18860
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         26.74
_reflns_number_total             2471
_reflns_number_gt                1932
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0599P)^2^+3.1436P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2471
_refine_ls_number_parameters     124
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1307
_refine_ls_wR_factor_gt          0.1138
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_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 0.47672(2) 0.08410(7) 0.92846(5) 0.03252(19) Uani 1 1 d . . .
O1 O 0.41153(8) -0.1500(2) 0.77679(14) 0.0487(5) Uani 1 1 d . . .
C1 C 0.41500(9) -0.0425(3) 0.84229(18) 0.0329(5) Uani 1 1 d . . .
C2 C 0.36850(8) 0.0356(2) 0.88483(17) 0.0283(4) Uani 1 1 d . . .
H2A H 0.3428 0.0962 0.8170 0.034 Uiso 1 1 calc R . .
C3 C 0.41261(8) 0.1427(2) 0.97879(17) 0.0256(4) Uani 1 1 d . . .
H3A H 0.4191 0.1074 1.0627 0.031 Uiso 1 1 calc R . .
C4 C 0.33005(9) -0.0752(2) 0.92909(18) 0.0320(5) Uani 1 1 d . . .
C5 C 0.36788(11) -0.1853(3) 1.0247(2) 0.0403(5) Uani 1 1 d . . .
H5A H 0.3429 -0.2522 1.0504 0.060 Uiso 1 1 calc R . .
H5B H 0.3926 -0.1300 1.0944 0.060 Uiso 1 1 calc R . .
H5C H 0.3919 -0.2431 0.9896 0.060 Uiso 1 1 calc R . .
C6 C 0.29069(12) -0.1640(3) 0.8173(2) 0.0540(7) Uani 1 1 d . . .
H6A H 0.2671 -0.0949 0.7568 0.081 Uiso 1 1 calc R . .
H6B H 0.2656 -0.2307 0.8427 0.081 Uiso 1 1 calc R . .
H6C H 0.3149 -0.2220 0.7828 0.081 Uiso 1 1 calc R . .
C7 C 0.29076(10) 0.0105(3) 0.9856(2) 0.0455(6) Uani 1 1 d . . .
H7A H 0.2668 0.0810 0.9267 0.068 Uiso 1 1 calc R . .
H7B H 0.3148 0.0641 1.0571 0.068 Uiso 1 1 calc R . .
H7C H 0.2659 -0.0595 1.0085 0.068 Uiso 1 1 calc R . .
C8 C 0.40278(9) 0.3158(2) 0.97147(18) 0.0296(4) Uani 1 1 d . . .
C9 C 0.45546(10) 0.3861(3) 1.0709(2) 0.0388(5) Uani 1 1 d . . .
H9A H 0.4578 0.3467 1.1497 0.058 Uiso 1 1 calc R . .
H9B H 0.4507 0.4938 1.0706 0.058 Uiso 1 1 calc R . .
H9C H 0.4909 0.3621 1.0547 0.058 Uiso 1 1 calc R . .
C10 C 0.34724(10) 0.3566(3) 0.9994(2) 0.0382(5) Uani 1 1 d . . .
H10A H 0.3506 0.3206 1.0798 0.057 Uiso 1 1 calc R . .
H10B H 0.3138 0.3105 0.9396 0.057 Uiso 1 1 calc R . .
H10C H 0.3424 0.4643 0.9965 0.057 Uiso 1 1 calc R . .
C11 C 0.39782(11) 0.3811(3) 0.84565(19) 0.0400(5) Uani 1 1 d . . .
H11A H 0.3928 0.4886 0.8465 0.060 Uiso 1 1 calc R . .
H11B H 0.3646 0.3370 0.7837 0.060 Uiso 1 1 calc R . .
H11C H 0.4330 0.3586 0.8279 0.060 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
P1 0.0263(3) 0.0435(3) 0.0313(3) 0.0059(2) 0.0144(2) 0.0050(2)
O1 0.0560(11) 0.0558(11) 0.0367(9) -0.0129(8) 0.0188(8) 0.0082(8)
C1 0.0376(11) 0.0413(12) 0.0231(9) 0.0024(8) 0.0144(8) 0.0059(9)
C2 0.0264(10) 0.0337(11) 0.0257(9) 0.0010(8) 0.0101(8) 0.0024(8)
C3 0.0236(9) 0.0327(10) 0.0219(9) 0.0029(7) 0.0093(7) 0.0034(8)
C4 0.0303(11) 0.0363(11) 0.0314(10) -0.0010(8) 0.0132(9) -0.0048(8)
C5 0.0498(14) 0.0347(12) 0.0389(12) 0.0046(9) 0.0182(10) -0.0040(10)
C6 0.0523(15) 0.0625(17) 0.0432(13) -0.0065(12) 0.0109(12) -0.0205(13)
C7 0.0373(13) 0.0505(14) 0.0597(15) 0.0022(12) 0.0307(12) -0.0027(11)
C8 0.0298(10) 0.0307(11) 0.0285(10) 0.0021(8) 0.0103(8) 0.0011(8)
C9 0.0401(12) 0.0373(12) 0.0361(11) 0.0001(9) 0.0091(10) -0.0048(9)
C10 0.0387(12) 0.0339(12) 0.0447(12) -0.0001(9) 0.0175(10) 0.0090(9)
C11 0.0456(13) 0.0416(13) 0.0323(11) 0.0075(9) 0.0125(10) 0.0017(10)

_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 1.863(2) . ?
P1 C3 1.900(2) . ?
P1 P1 2.2286(13) 5_657 ?
O1 C1 1.202(3) . ?
C1 C2 1.533(3) . ?
C2 C4 1.551(3) . ?
C2 C3 1.561(3) . ?
C3 C8 1.549(3) . ?
C4 C7 1.523(3) . ?
C4 C5 1.526(3) . ?
C4 C6 1.538(3) . ?
C8 C10 1.525(3) . ?
C8 C9 1.530(3) . ?
C8 C11 1.532(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 C3 74.98(9) . . ?
C1 P1 P1 96.17(8) . 5_657 ?
C3 P1 P1 102.38(7) . 5_657 ?
O1 C1 C2 131.0(2) . . ?
O1 C1 P1 133.41(18) . . ?
C2 C1 P1 95.58(14) . . ?
C1 C2 C4 113.89(18) . . ?
C1 C2 C3 95.50(15) . . ?
C4 C2 C3 119.90(16) . . ?
C8 C3 C2 120.50(16) . . ?
C8 C3 P1 112.28(13) . . ?
C2 C3 P1 93.20(12) . . ?
C7 C4 C5 108.36(18) . . ?
C7 C4 C6 108.5(2) . . ?
C5 C4 C6 109.3(2) . . ?
C7 C4 C2 110.79(18) . . ?
C5 C4 C2 111.40(17) . . ?
C6 C4 C2 108.39(17) . . ?
C10 C8 C9 108.18(18) . . ?
C10 C8 C11 108.61(17) . . ?
C9 C8 C11 109.83(18) . . ?
C10 C8 C3 110.61(17) . . ?
C9 C8 C3 106.76(17) . . ?
C11 C8 C3 112.75(17) . . ?

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
C3 P1 C1 O1 -173.0(2) . . . . ?
P1 P1 C1 O1 -71.8(2) 5_657 . . . ?
C3 P1 C1 C2 6.04(12) . . . . ?
P1 P1 C1 C2 107.24(12) 5_657 . . . ?
O1 C1 C2 C4 45.8(3) . . . . ?
P1 C1 C2 C4 -133.33(15) . . . . ?
O1 C1 C2 C3 172.0(2) . . . . ?
P1 C1 C2 C3 -7.14(14) . . . . ?
C1 C2 C3 C8 125.25(18) . . . . ?
C4 C2 C3 C8 -113.1(2) . . . . ?
C1 C2 C3 P1 6.98(13) . . . . ?
C4 C2 C3 P1 128.63(16) . . . . ?
C1 P1 C3 C8 -130.83(15) . . . . ?
P1 P1 C3 C8 136.02(12) 5_657 . . . ?
C1 P1 C3 C2 -5.91(11) . . . . ?
P1 P1 C3 C2 -99.07(11) 5_657 . . . ?
C1 C2 C4 C7 172.41(17) . . . . ?
C3 C2 C4 C7 60.3(2) . . . . ?
C1 C2 C4 C5 51.7(2) . . . . ?
C3 C2 C4 C5 -60.4(2) . . . . ?
C1 C2 C4 C6 -68.6(2) . . . . ?
C3 C2 C4 C6 179.30(19) . . . . ?
C2 C3 C8 C10 65.9(2) . . . . ?
P1 C3 C8 C10 174.02(13) . . . . ?
C2 C3 C8 C9 -176.65(16) . . . . ?
P1 C3 C8 C9 -68.50(18) . . . . ?
C2 C3 C8 C11 -56.0(2) . . . . ?
P1 C3 C8 C11 52.2(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.74
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.056
#===END

data_06210
_database_code_depnum_ccdc_archive 'CCDC 691154'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H56 O2 P2 Si2'
_chemical_formula_weight         542.85

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'
Si Si 0.0817 0.0704 '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'

_symmetry_cell_setting           Hexagonal
_symmetry_space_group_name_H-M   R-3c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   17.1720(18)
_cell_length_b                   17.1720(18)
_cell_length_c                   60.643(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     15486(3)
_cell_formula_units_Z            18
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ireg.blok
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.480
_exptl_crystal_size_mid          0.480
_exptl_crystal_size_max          0.500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.048
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5364
_exptl_absorpt_coefficient_mu    0.216
_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      173(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 P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            55549
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -77
_diffrn_reflns_limit_l_max       78
_diffrn_reflns_theta_min         1.53
_diffrn_reflns_theta_max         27.25
_reflns_number_total             3863
_reflns_number_gt                3183
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0656P)^2^+28.5907P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3863
_refine_ls_number_parameters     167
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0480
_refine_ls_wR_factor_ref         0.1418
_refine_ls_wR_factor_gt          0.1232
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_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
Si1 Si 0.42496(4) 0.91343(5) 0.118599(12) 0.0549(2) Uani 1 1 d . . .
C1 C 0.60047(12) 0.99722(12) 0.10442(3) 0.0331(4) Uani 1 1 d . . .
O1 O 0.52050(9) 0.99535(9) 0.10832(2) 0.0415(3) Uani 1 1 d . . .
P1 P 0.59381(3) 0.91096(3) 0.085298(7) 0.03364(15) Uani 1 1 d . . .
C2 C 0.67878(13) 1.05823(12) 0.11338(3) 0.0338(4) Uani 1 1 d . . .
C3 C 0.75847(13) 1.04434(13) 0.10862(3) 0.0343(4) Uani 1 1 d . . .
C4 C 0.4493(3) 0.8523(3) 0.14034(6) 0.1002(12) Uani 1 1 d . . .
H4A H 0.4786 0.8227 0.1338 0.150 Uiso 1 1 calc R . .
H4B H 0.3941 0.8085 0.1471 0.150 Uiso 1 1 calc R . .
H4C H 0.4880 0.8943 0.1513 0.150 Uiso 1 1 calc R . .
C5 C 0.3682(2) 0.9707(2) 0.13045(7) 0.0929(12) Uani 1 1 d . . .
H5A H 0.3557 1.0014 0.1190 0.139 Uiso 1 1 calc R . .
H5B H 0.4065 1.0135 0.1413 0.139 Uiso 1 1 calc R . .
H5C H 0.3129 0.9272 0.1373 0.139 Uiso 1 1 calc R . .
C6 C 0.3561(2) 0.8353(3) 0.09676(6) 0.1033(14) Uani 1 1 d . . .
H6A H 0.3539 0.8687 0.0843 0.155 Uiso 1 1 calc R . .
H6B H 0.2962 0.7968 0.1022 0.155 Uiso 1 1 calc R . .
H6C H 0.3820 0.7994 0.0924 0.155 Uiso 1 1 calc R . .
C7 C 0.68872(14) 1.14047(14) 0.12654(3) 0.0441(5) Uani 1 1 d . . .
C8 C 0.6450(2) 1.18602(18) 0.11394(5) 0.0675(7) Uani 1 1 d . . .
H8A H 0.6767 1.2102 0.1004 0.101 Uiso 1 1 calc R . .
H8B H 0.6476 1.2337 0.1227 0.101 Uiso 1 1 calc R . .
H8C H 0.5834 1.1427 0.1108 0.101 Uiso 1 1 calc R . .
C9 C 0.64392(18) 1.11286(18) 0.14945(4) 0.0648(7) Uani 1 1 d . . .
H9A H 0.6492 1.1647 0.1568 0.097 Uiso 1 1 calc R . .
H9B H 0.6732 1.0880 0.1580 0.097 Uiso 1 1 calc R . .
H9C H 0.5815 1.0687 0.1477 0.097 Uiso 1 1 calc R . .
C10 C 0.78798(16) 1.21387(15) 0.12919(4) 0.0531(5) Uani 1 1 d . . .
H10A H 0.8156 1.2314 0.1149 0.080 Uiso 1 1 calc R . .
H10B H 0.8189 1.1908 0.1378 0.080 Uiso 1 1 calc R . .
H10C H 0.7914 1.2651 0.1365 0.080 Uiso 1 1 calc R . .
C11 C 0.78137(15) 0.99120(15) 0.12645(3) 0.0437(5) Uani 1 1 d . . .
C12 C 0.8035(3) 1.0362(3) 0.14868(4) 0.0934(12) Uani 1 1 d . . .
H12A H 0.8157 1.0010 0.1589 0.140 Uiso 1 1 calc R . .
H12B H 0.7534 1.0413 0.1539 0.140 Uiso 1 1 calc R . .
H12C H 0.8554 1.0951 0.1474 0.140 Uiso 1 1 calc R . .
C13 C 0.8661(3) 0.9902(3) 0.11935(5) 0.0957(12) Uani 1 1 d . . .
H13A H 0.8822 0.9610 0.1305 0.144 Uiso 1 1 calc R . .
H13B H 0.9143 1.0508 0.1174 0.144 Uiso 1 1 calc R . .
H13C H 0.8550 0.9581 0.1057 0.144 Uiso 1 1 calc R . .
C14 C 0.7067(2) 0.8963(2) 0.12902(6) 0.1033(14) Uani 1 1 d . . .
H14A H 0.7231 0.8664 0.1399 0.155 Uiso 1 1 calc R . .
H14B H 0.6958 0.8656 0.1152 0.155 Uiso 1 1 calc R . .
H14C H 0.6531 0.8961 0.1337 0.155 Uiso 1 1 calc R . .
H3 H 0.8126(15) 1.1010(15) 0.1062(4) 0.039(6) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Si1 0.0383(3) 0.0510(4) 0.0592(4) -0.0099(3) 0.0108(3) 0.0102(3)
C1 0.0353(9) 0.0327(9) 0.0284(8) -0.0007(7) 0.0014(7) 0.0149(7)
O1 0.0322(7) 0.0430(8) 0.0449(7) -0.0045(6) 0.0027(6) 0.0153(6)
P1 0.0407(3) 0.0305(2) 0.0264(2) -0.00168(17) -0.00341(17) 0.0153(2)
C2 0.0387(9) 0.0345(9) 0.0258(8) -0.0023(7) 0.0011(7) 0.0166(8)
C3 0.0377(10) 0.0382(10) 0.0261(8) -0.0028(7) -0.0037(7) 0.0183(8)
C4 0.088(2) 0.098(3) 0.095(2) 0.044(2) 0.032(2) 0.032(2)
C5 0.0521(16) 0.083(2) 0.129(3) -0.024(2) 0.0299(18) 0.0225(15)
C6 0.0471(16) 0.103(3) 0.105(3) -0.046(2) 0.0066(16) -0.0035(16)
C7 0.0459(11) 0.0398(10) 0.0421(10) -0.0125(8) -0.0009(8) 0.0181(9)
C8 0.0716(17) 0.0489(13) 0.091(2) -0.0202(13) -0.0156(15) 0.0367(13)
C9 0.0614(15) 0.0646(15) 0.0501(13) -0.0217(12) 0.0136(11) 0.0178(12)
C10 0.0516(13) 0.0400(11) 0.0569(13) -0.0149(10) -0.0018(10) 0.0148(10)
C11 0.0519(12) 0.0529(12) 0.0308(9) -0.0011(8) -0.0102(8) 0.0296(10)
C12 0.167(4) 0.109(3) 0.0384(13) -0.0170(15) -0.0383(18) 0.094(3)
C13 0.111(3) 0.172(4) 0.0599(17) 0.025(2) 0.0005(17) 0.113(3)
C14 0.098(2) 0.0635(18) 0.113(3) 0.0390(18) -0.053(2) 0.0139(17)

_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
Si1 O1 1.6589(15) . ?
Si1 C6 1.835(3) . ?
Si1 C5 1.842(3) . ?
Si1 C4 1.858(4) . ?
C1 C2 1.339(3) . ?
C1 O1 1.378(2) . ?
C1 P1 1.8391(18) . ?
P1 C3 1.8918(18) 18_654 ?
P1 P1 2.1802(10) 18_654 ?
C2 C3 1.529(3) . ?
C2 C7 1.556(3) . ?
C3 C11 1.586(3) . ?
C3 P1 1.8918(18) 18_654 ?
C7 C8 1.531(3) . ?
C7 C10 1.540(3) . ?
C7 C9 1.543(3) . ?
C11 C14 1.495(4) . ?
C11 C12 1.505(3) . ?
C11 C13 1.525(4) . ?

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 Si1 C6 110.58(12) . . ?
O1 Si1 C5 104.87(12) . . ?
C6 Si1 C5 110.65(18) . . ?
O1 Si1 C4 109.81(13) . . ?
C6 Si1 C4 110.1(2) . . ?
C5 Si1 C4 110.70(19) . . ?
C2 C1 O1 123.24(16) . . ?
C2 C1 P1 121.32(14) . . ?
O1 C1 P1 115.43(13) . . ?
C1 O1 Si1 129.48(13) . . ?
C1 P1 C3 101.55(8) . 18_654 ?
C1 P1 P1 90.88(6) . 18_654 ?
C3 P1 P1 93.02(6) 18_654 18_654 ?
C1 C2 C3 115.37(16) . . ?
C1 C2 C7 122.01(17) . . ?
C3 C2 C7 122.53(16) . . ?
C2 C3 C11 117.36(16) . . ?
C2 C3 P1 109.20(12) . 18_654 ?
C11 C3 P1 107.67(13) . 18_654 ?
C8 C7 C10 105.0(2) . . ?
C8 C7 C9 108.0(2) . . ?
C10 C7 C9 109.59(18) . . ?
C8 C7 C2 110.37(17) . . ?
C10 C7 C2 111.76(17) . . ?
C9 C7 C2 111.81(18) . . ?
C14 C11 C12 109.0(3) . . ?
C14 C11 C13 108.7(3) . . ?
C12 C11 C13 105.2(2) . . ?
C14 C11 C3 111.95(18) . . ?
C12 C11 C3 112.75(19) . . ?
C13 C11 C3 109.03(18) . . ?

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
C2 C1 O1 Si1 -122.12(18) . . . . ?
P1 C1 O1 Si1 59.30(19) . . . . ?
C6 Si1 O1 C1 -85.3(2) . . . . ?
C5 Si1 O1 C1 155.4(2) . . . . ?
C4 Si1 O1 C1 36.5(2) . . . . ?
C2 C1 P1 C3 -107.38(16) . . . 18_654 ?
O1 C1 P1 C3 71.22(15) . . . 18_654 ?
C2 C1 P1 P1 -14.12(15) . . . 18_654 ?
O1 C1 P1 P1 164.48(13) . . . 18_654 ?
O1 C1 C2 C3 175.03(16) . . . . ?
P1 C1 C2 C3 -6.5(2) . . . . ?
O1 C1 C2 C7 -8.4(3) . . . . ?
P1 C1 C2 C7 170.12(14) . . . . ?
C1 C2 C3 C11 -95.0(2) . . . . ?
C7 C2 C3 C11 88.4(2) . . . . ?
C1 C2 C3 P1 27.8(2) . . . 18_654 ?
C7 C2 C3 P1 -148.78(15) . . . 18_654 ?
C1 C2 C7 C8 -46.8(3) . . . . ?
C3 C2 C7 C8 129.5(2) . . . . ?
C1 C2 C7 C10 -163.23(19) . . . . ?
C3 C2 C7 C10 13.1(3) . . . . ?
C1 C2 C7 C9 73.5(3) . . . . ?
C3 C2 C7 C9 -110.1(2) . . . . ?
C2 C3 C11 C14 63.4(3) . . . . ?
P1 C3 C11 C14 -60.2(3) 18_654 . . . ?
C2 C3 C11 C12 -59.9(3) . . . . ?
P1 C3 C11 C12 176.5(2) 18_654 . . . ?
C2 C3 C11 C13 -176.3(2) . . . . ?
P1 C3 C11 C13 60.1(2) 18_654 . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.25
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.054
#===END

data_06087
_database_code_depnum_ccdc_archive 'CCDC 743952'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H24 Cs O2 P'
_chemical_formula_weight         376.20

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'
Cs Cs -0.3680 2.1192 '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                   5.9871(4)
_cell_length_b                   9.5553(7)
_cell_length_c                   14.2529(10)
_cell_angle_alpha                80.3510(10)
_cell_angle_beta                 82.1280(10)
_cell_angle_gamma                81.0320(10)
_cell_volume                     788.87(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.030
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_max          0.300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             376
_exptl_absorpt_coefficient_mu    2.439
_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      173(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 P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16763
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.46
_diffrn_reflns_theta_max         29.29
_reflns_number_total             4270
_reflns_number_gt                3736
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0342P)^2^+0.3702P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4270
_refine_ls_number_parameters     196
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0274
_refine_ls_wR_factor_ref         0.0667
_refine_ls_wR_factor_gt          0.0635
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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
Cs1 Cs 0.20941(3) 0.154204(18) 0.032188(11) 0.03494(6) Uani 1 1 d . . .
P1 P -0.52742(11) -0.11927(8) 0.20344(5) 0.03439(15) Uani 1 1 d . . .
O1 O -0.2875(3) 0.0888(2) 0.08991(13) 0.0352(4) Uani 1 1 d . . .
C1 C -0.3380(4) 0.0077(3) 0.16731(17) 0.0281(5) Uani 1 1 d . . .
C2 C -0.2360(4) -0.0091(2) 0.26222(16) 0.0246(4) Uani 1 1 d . . .
C3 C -0.3662(4) -0.1364(3) 0.31147(17) 0.0271(5) Uani 1 1 d . . .
C4 C -0.2772(4) 0.1283(3) 0.31153(17) 0.0275(5) Uani 1 1 d . . .
C5 C -0.5288(4) 0.1930(3) 0.3194(2) 0.0375(6) Uani 1 1 d . . .
H5A H -0.5498 0.2742 0.3529 0.056 Uiso 1 1 calc R . .
H5B H -0.6195 0.1224 0.3538 0.056 Uiso 1 1 calc R . .
H5C H -0.5748 0.2231 0.2564 0.056 Uiso 1 1 calc R . .
C6 C -0.1364(4) 0.2392(3) 0.2519(2) 0.0342(5) Uani 1 1 d . . .
C7 C -0.1992(5) 0.0940(3) 0.41123(19) 0.0384(6) Uani 1 1 d . . .
H7A H -0.2187 0.1803 0.4393 0.058 Uiso 1 1 calc R . .
H7B H -0.0415 0.0538 0.4066 0.058 Uiso 1 1 calc R . .
H7C H -0.2883 0.0264 0.4506 0.058 Uiso 1 1 calc R . .
C8 C -0.2245(4) -0.2834(3) 0.34049(18) 0.0322(5) Uani 1 1 d . . .
C9 C -0.3944(5) -0.3898(3) 0.3808(2) 0.0464(7) Uani 1 1 d . . .
H9A H -0.3126 -0.4827 0.3998 0.070 Uiso 1 1 calc R . .
H9B H -0.4882 -0.3954 0.3324 0.070 Uiso 1 1 calc R . .
H9C H -0.4885 -0.3577 0.4353 0.070 Uiso 1 1 calc R . .
C10 C -0.0711(5) -0.3387(3) 0.2559(2) 0.0399(6) Uani 1 1 d . . .
H10A H 0.0211 -0.4263 0.2783 0.060 Uiso 1 1 calc R . .
H10B H 0.0253 -0.2685 0.2261 0.060 Uiso 1 1 calc R . .
H10C H -0.1634 -0.3562 0.2102 0.060 Uiso 1 1 calc R . .
C11 C -0.0773(5) -0.2739(3) 0.4179(2) 0.0454(7) Uani 1 1 d . . .
H11A H 0.0026 -0.3669 0.4380 0.068 Uiso 1 1 calc R . .
H11B H -0.1724 -0.2401 0.4717 0.068 Uiso 1 1 calc R . .
H11C H 0.0303 -0.2085 0.3927 0.068 Uiso 1 1 calc R . .
C12 C 0.2862(4) 0.5584(3) 0.0369(2) 0.0377(6) Uani 1 1 d . . .
O11 O 0.3070(3) 0.4716(2) -0.03636(14) 0.0402(4) Uani 1 1 d . . .
C13 C 0.5202(5) 0.4839(4) -0.0960(2) 0.0440(7) Uani 1 1 d . . .
H2 H -0.079(4) -0.038(3) 0.2567(18) 0.018(6) Uiso 1 1 d . . .
H3 H -0.465(5) -0.111(3) 0.367(2) 0.030(7) Uiso 1 1 d . . .
H12 H 0.149(5) 0.544(3) 0.077(2) 0.041(8) Uiso 1 1 d . . .
H13 H 0.521(5) 0.583(3) -0.126(2) 0.031(7) Uiso 1 1 d . . .
H12' H 0.280(5) 0.656(3) 0.007(2) 0.038(8) Uiso 1 1 d . . .
H13' H 0.535(7) 0.414(4) -0.143(3) 0.069(11) Uiso 1 1 d . . .
H6 H 0.004(7) 0.203(4) 0.247(3) 0.061(11) Uiso 1 1 d . . .
H6' H -0.172(5) 0.266(3) 0.185(2) 0.033(7) Uiso 1 1 d . . .
H6" H -0.155(6) 0.328(4) 0.282(2) 0.053(9) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cs1 0.03297(9) 0.04550(11) 0.02894(9) -0.00208(7) -0.00406(6) -0.01657(6)
P1 0.0351(3) 0.0447(4) 0.0276(3) 0.0005(3) -0.0072(2) -0.0215(3)
O1 0.0384(9) 0.0423(10) 0.0267(9) 0.0047(7) -0.0073(7) -0.0185(8)
C1 0.0279(10) 0.0356(13) 0.0234(11) -0.0036(9) -0.0068(8) -0.0100(9)
C2 0.0232(10) 0.0290(12) 0.0230(11) -0.0025(9) -0.0065(8) -0.0063(8)
C3 0.0300(11) 0.0312(12) 0.0214(11) -0.0033(9) -0.0018(8) -0.0096(9)
C4 0.0255(10) 0.0304(12) 0.0287(12) -0.0056(9) -0.0064(9) -0.0057(8)
C5 0.0266(11) 0.0393(14) 0.0446(16) -0.0050(12) 0.0003(10) -0.0038(10)
C6 0.0292(12) 0.0369(14) 0.0397(15) -0.0099(12) -0.0031(10) -0.0106(10)
C7 0.0464(15) 0.0429(15) 0.0304(14) -0.0117(11) -0.0093(11) -0.0086(11)
C8 0.0386(13) 0.0281(12) 0.0296(13) -0.0037(10) -0.0019(10) -0.0063(9)
C9 0.0514(16) 0.0356(15) 0.0478(18) 0.0007(12) 0.0077(13) -0.0118(12)
C10 0.0391(13) 0.0347(14) 0.0465(17) -0.0122(12) 0.0050(12) -0.0088(11)
C11 0.0542(17) 0.0412(16) 0.0388(16) 0.0007(12) -0.0174(13) 0.0026(12)
C12 0.0265(11) 0.0348(14) 0.0495(17) -0.0058(12) 0.0003(11) -0.0019(10)
O11 0.0307(9) 0.0559(12) 0.0383(11) -0.0068(9) -0.0072(8) -0.0161(8)
C13 0.0391(14) 0.061(2) 0.0365(16) -0.0111(14) -0.0042(11) -0.0163(13)

_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
Cs1 O1 3.0709(19) 2 ?
Cs1 O1 3.1074(17) . ?
Cs1 O11 3.146(2) . ?
Cs1 O1 3.1716(18) 1_655 ?
Cs1 C1 3.402(2) 2 ?
Cs1 C1 3.515(2) 1_655 ?
Cs1 P1 3.5917(7) 1_655 ?
Cs1 C6 3.648(3) . ?
Cs1 P1 3.6663(8) 2 ?
Cs1 C12 3.830(3) 2_565 ?
Cs1 C1 3.900(2) . ?
Cs1 Cs1 4.2975(4) 2_655 ?
P1 C1 1.755(2) . ?
P1 C3 1.898(2) . ?
P1 Cs1 3.5918(7) 1_455 ?
P1 Cs1 3.6663(8) 2 ?
O1 C1 1.267(3) . ?
O1 Cs1 3.0708(19) 2 ?
O1 Cs1 3.1716(18) 1_455 ?
C1 C2 1.534(3) . ?
C1 Cs1 3.402(2) 2 ?
C1 Cs1 3.515(2) 1_455 ?
C2 C4 1.562(3) . ?
C2 C3 1.562(3) . ?
C3 C8 1.547(3) . ?
C4 C7 1.524(3) . ?
C4 C6 1.528(3) . ?
C4 C5 1.534(3) . ?
C8 C11 1.525(4) . ?
C8 C10 1.528(4) . ?
C8 C9 1.538(4) . ?
C12 O11 1.419(4) . ?
C12 C13 1.492(4) 2_665 ?
C12 Cs1 3.830(3) 2_565 ?
O11 C13 1.443(3) . ?
C13 C12 1.492(4) 2_665 ?

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 Cs1 O1 88.29(5) 2 . ?
O1 Cs1 O11 126.63(5) 2 . ?
O1 Cs1 O11 120.20(5) . . ?
O1 Cs1 O1 93.00(4) 2 1_655 ?
O1 Cs1 O1 144.92(6) . 1_655 ?
O11 Cs1 O1 86.49(5) . 1_655 ?
O1 Cs1 C1 21.80(5) 2 2 ?
O1 Cs1 C1 99.20(5) . 2 ?
O11 Cs1 C1 104.96(5) . 2 ?
O1 Cs1 C1 94.55(5) 1_655 2 ?
O1 Cs1 C1 94.14(5) 2 1_655 ?
O1 Cs1 C1 123.89(5) . 1_655 ?
O11 Cs1 C1 102.49(5) . 1_655 ?
O1 Cs1 C1 21.04(5) 1_655 1_655 ?
C1 Cs1 C1 103.20(5) 2 1_655 ?
O1 Cs1 P1 82.77(4) 2 1_655 ?
O1 Cs1 P1 97.31(3) . 1_655 ?
O11 Cs1 P1 129.78(3) . 1_655 ?
O1 Cs1 P1 48.32(3) 1_655 1_655 ?
C1 Cs1 P1 100.01(4) 2 1_655 ?
C1 Cs1 P1 28.58(4) 1_655 1_655 ?
O1 Cs1 C6 137.48(5) 2 . ?
O1 Cs1 C6 56.06(5) . . ?
O11 Cs1 C6 93.62(6) . . ?
O1 Cs1 C6 103.72(6) 1_655 . ?
C1 Cs1 C6 154.71(5) 2 . ?
C1 Cs1 C6 89.01(6) 1_655 . ?
P1 Cs1 C6 80.13(5) 1_655 . ?
O1 Cs1 P1 48.01(3) 2 2 ?
O1 Cs1 P1 123.94(4) . 2 ?
O11 Cs1 P1 79.64(4) . 2 ?
O1 Cs1 P1 80.23(4) 1_655 2 ?
C1 Cs1 P1 28.45(4) 2 2 ?
C1 Cs1 P1 96.51(4) 1_655 2 ?
P1 Cs1 P1 107.395(14) 1_655 2 ?
C6 Cs1 P1 172.06(5) . 2 ?
O1 Cs1 C12 112.76(6) 2 2_565 ?
O1 Cs1 C12 60.47(5) . 2_565 ?
O11 Cs1 C12 61.38(5) . 2_565 ?
O1 Cs1 C12 146.63(6) 1_655 2_565 ?
C1 Cs1 C12 101.92(6) 2 2_565 ?
C1 Cs1 C12 153.09(6) 1_655 2_565 ?
P1 Cs1 C12 150.90(5) 1_655 2_565 ?
C6 Cs1 C12 71.88(7) . 2_565 ?
P1 Cs1 C12 100.98(5) 2 2_565 ?
O1 Cs1 C1 89.93(5) 2 . ?
O1 Cs1 C1 16.32(5) . . ?
O11 Cs1 C1 130.20(5) . . ?
O1 Cs1 C1 128.62(5) 1_655 . ?
C1 Cs1 C1 105.58(5) 2 . ?
C1 Cs1 C1 107.58(6) 1_655 . ?
P1 Cs1 C1 81.42(4) 1_655 . ?
C6 Cs1 C1 49.21(5) . . ?
P1 Cs1 C1 133.24(4) 2 . ?
C12 Cs1 C1 74.44(6) 2_565 . ?
O1 Cs1 Cs1 47.48(3) 2 2_655 ?
O1 Cs1 Cs1 125.64(4) . 2_655 ?
O11 Cs1 Cs1 112.41(3) . 2_655 ?
O1 Cs1 Cs1 45.53(4) 1_655 2_655 ?
C1 Cs1 Cs1 52.78(4) 2 2_655 ?
C1 Cs1 Cs1 50.42(4) 1_655 2_655 ?
P1 Cs1 Cs1 54.497(13) 1_655 2_655 ?
C6 Cs1 Cs1 134.56(5) . 2_655 ?
P1 Cs1 Cs1 52.898(12) 2 2_655 ?
C12 Cs1 Cs1 153.23(5) 2_565 2_655 ?
C1 Cs1 Cs1 117.37(4) . 2_655 ?
C1 P1 C3 76.90(10) . . ?
C1 P1 Cs1 73.28(8) . 1_455 ?
C3 P1 Cs1 139.53(8) . 1_455 ?
C1 P1 Cs1 67.38(8) . 2 ?
C3 P1 Cs1 119.38(8) . 2 ?
Cs1 P1 Cs1 72.606(14) 1_455 2 ?
C1 O1 Cs1 93.97(15) . 2 ?
C1 O1 Cs1 120.11(14) . . ?
Cs1 O1 Cs1 91.71(5) 2 . ?
C1 O1 Cs1 94.93(13) . 1_455 ?
Cs1 O1 Cs1 87.00(4) 2 1_455 ?
Cs1 O1 Cs1 144.92(6) . 1_455 ?
O1 C1 C2 128.0(2) . . ?
O1 C1 P1 134.61(18) . . ?
C2 C1 P1 97.37(15) . . ?
O1 C1 Cs1 64.22(13) . 2 ?
C2 C1 Cs1 134.63(15) . 2 ?
P1 C1 Cs1 84.17(9) . 2 ?
O1 C1 Cs1 64.03(12) . 1_455 ?
C2 C1 Cs1 148.12(15) . 1_455 ?
P1 C1 Cs1 78.14(8) . 1_455 ?
Cs1 C1 Cs1 76.81(5) 2 1_455 ?
O1 C1 Cs1 43.57(11) . . ?
C2 C1 Cs1 89.61(12) . . ?
P1 C1 Cs1 155.53(12) . . ?
Cs1 C1 Cs1 74.42(5) 2 . ?
Cs1 C1 Cs1 107.58(6) 1_455 . ?
C1 C2 C4 115.03(19) . . ?
C1 C2 C3 94.56(17) . . ?
C4 C2 C3 117.12(19) . . ?
C8 C3 C2 118.02(19) . . ?
C8 C3 P1 116.54(17) . . ?
C2 C3 P1 90.79(14) . . ?
C7 C4 C6 108.0(2) . . ?
C7 C4 C5 109.2(2) . . ?
C6 C4 C5 108.9(2) . . ?
C7 C4 C2 110.5(2) . . ?
C6 C4 C2 108.7(2) . . ?
C5 C4 C2 111.51(19) . . ?
C4 C6 Cs1 119.44(16) . . ?
C11 C8 C10 108.8(2) . . ?
C11 C8 C9 109.3(2) . . ?
C10 C8 C9 108.8(2) . . ?
C11 C8 C3 110.3(2) . . ?
C10 C8 C3 112.7(2) . . ?
C9 C8 C3 107.0(2) . . ?
O11 C12 C13 110.9(2) . 2_665 ?
O11 C12 Cs1 101.88(15) . 2_565 ?
C13 C12 Cs1 146.1(2) 2_665 2_565 ?
C12 O11 C13 109.6(2) . . ?
C12 O11 Cs1 115.67(16) . . ?
C13 O11 Cs1 114.12(18) . . ?
O11 C13 C12 110.2(2) . 2_665 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Cs1 O1 C1 95.59(19) 2 . . . ?
O11 Cs1 O1 C1 -132.08(17) . . . . ?
O1 Cs1 O1 C1 2.8(3) 1_655 . . . ?
C1 Cs1 O1 C1 114.54(17) 2 . . . ?
C1 Cs1 O1 C1 1.75(17) 1_655 . . . ?
P1 Cs1 O1 C1 13.10(18) 1_655 . . . ?
C6 Cs1 O1 C1 -59.75(18) . . . . ?
P1 Cs1 O1 C1 129.83(17) 2 . . . ?
C12 Cs1 O1 C1 -146.9(2) 2_565 . . . ?
Cs1 Cs1 O1 C1 64.17(19) 2_655 . . . ?
O1 Cs1 O1 Cs1 0.0 2 . . 2 ?
O11 Cs1 O1 Cs1 132.33(5) . . . 2 ?
O1 Cs1 O1 Cs1 -92.80(11) 1_655 . . 2 ?
C1 Cs1 O1 Cs1 18.95(6) 2 . . 2 ?
C1 Cs1 O1 Cs1 -93.84(6) 1_655 . . 2 ?
P1 Cs1 O1 Cs1 -82.48(4) 1_655 . . 2 ?
C6 Cs1 O1 Cs1 -155.34(8) . . . 2 ?
P1 Cs1 O1 Cs1 34.24(6) 2 . . 2 ?
C12 Cs1 O1 Cs1 117.50(7) 2_565 . . 2 ?
C1 Cs1 O1 Cs1 -95.59(19) . . . 2 ?
Cs1 Cs1 O1 Cs1 -31.42(5) 2_655 . . 2 ?
O1 Cs1 O1 Cs1 -87.21(11) 2 . . 1_455 ?
O11 Cs1 O1 Cs1 45.12(13) . . . 1_455 ?
O1 Cs1 O1 Cs1 180.0 1_655 . . 1_455 ?
C1 Cs1 O1 Cs1 -68.26(12) 2 . . 1_455 ?
C1 Cs1 O1 Cs1 178.95(10) 1_655 . . 1_455 ?
P1 Cs1 O1 Cs1 -169.69(11) 1_655 . . 1_455 ?
C6 Cs1 O1 Cs1 117.45(14) . . . 1_455 ?
P1 Cs1 O1 Cs1 -52.97(13) 2 . . 1_455 ?
C12 Cs1 O1 Cs1 30.29(11) 2_565 . . 1_455 ?
C1 Cs1 O1 Cs1 177.2(3) . . . 1_455 ?
Cs1 Cs1 O1 Cs1 -118.63(10) 2_655 . . 1_455 ?
Cs1 O1 C1 C2 127.8(2) 2 . . . ?
Cs1 O1 C1 C2 33.5(3) . . . . ?
Cs1 O1 C1 C2 -144.9(2) 1_455 . . . ?
Cs1 O1 C1 P1 -50.6(3) 2 . . . ?
Cs1 O1 C1 P1 -144.89(18) . . . . ?
Cs1 O1 C1 P1 36.7(3) 1_455 . . . ?
Cs1 O1 C1 Cs1 -94.29(13) . . . 2 ?
Cs1 O1 C1 Cs1 87.32(5) 1_455 . . 2 ?
Cs1 O1 C1 Cs1 -87.32(5) 2 . . 1_455 ?
Cs1 O1 C1 Cs1 178.39(16) . . . 1_455 ?
Cs1 O1 C1 Cs1 94.29(13) 2 . . . ?
Cs1 O1 C1 Cs1 -178.39(16) 1_455 . . . ?
C3 P1 C1 O1 174.4(3) . . . . ?
Cs1 P1 C1 O1 -33.3(3) 1_455 . . . ?
Cs1 P1 C1 O1 44.4(3) 2 . . . ?
C3 P1 C1 C2 -4.34(14) . . . . ?
Cs1 P1 C1 C2 147.97(15) 1_455 . . . ?
Cs1 P1 C1 C2 -134.33(15) 2 . . . ?
C3 P1 C1 Cs1 129.99(9) . . . 2 ?
Cs1 P1 C1 Cs1 -77.70(4) 1_455 . . 2 ?
C3 P1 C1 Cs1 -152.31(9) . . . 1_455 ?
Cs1 P1 C1 Cs1 77.70(4) 2 . . 1_455 ?
C3 P1 C1 Cs1 101.2(3) . . . . ?
Cs1 P1 C1 Cs1 -106.5(3) 1_455 . . . ?
Cs1 P1 C1 Cs1 -28.8(2) 2 . . . ?
O1 Cs1 C1 O1 -84.16(19) 2 . . . ?
O11 Cs1 C1 O1 57.1(2) . . . . ?
O1 Cs1 C1 O1 -177.9(2) 1_655 . . . ?
C1 Cs1 C1 O1 -68.79(17) 2 . . . ?
C1 Cs1 C1 O1 -178.48(15) 1_655 . . . ?
P1 Cs1 C1 O1 -166.85(18) 1_655 . . . ?
C6 Cs1 C1 O1 108.8(2) . . . . ?
P1 Cs1 C1 O1 -61.01(19) 2 . . . ?
C12 Cs1 C1 O1 29.54(18) 2_565 . . . ?
Cs1 Cs1 C1 O1 -124.54(17) 2_655 . . . ?
O1 Cs1 C1 C2 121.62(13) 2 . . . ?
O1 Cs1 C1 C2 -154.2(3) . . . . ?
O11 Cs1 C1 C2 -97.10(13) . . . . ?
O1 Cs1 C1 C2 27.83(15) 1_655 . . . ?
C1 Cs1 C1 C2 136.99(15) 2 . . . ?
C1 Cs1 C1 C2 27.29(17) 1_655 . . . ?
P1 Cs1 C1 C2 38.92(12) 1_655 . . . ?
C6 Cs1 C1 C2 -45.41(13) . . . . ?
P1 Cs1 C1 C2 144.77(11) 2 . . . ?
C12 Cs1 C1 C2 -124.68(14) 2_565 . . . ?
Cs1 Cs1 C1 C2 81.23(13) 2_655 . . . ?
O1 Cs1 C1 P1 14.5(3) 2 . . . ?
O1 Cs1 C1 P1 98.6(3) . . . . ?
O11 Cs1 C1 P1 155.7(2) . . . . ?
O1 Cs1 C1 P1 -79.3(3) 1_655 . . . ?
C1 Cs1 C1 P1 29.8(2) 2 . . . ?
C1 Cs1 C1 P1 -79.9(3) 1_655 . . . ?
P1 Cs1 C1 P1 -68.2(3) 1_655 . . . ?
C6 Cs1 C1 P1 -152.6(3) . . . . ?
P1 Cs1 C1 P1 37.6(3) 2 . . . ?
C12 Cs1 C1 P1 128.2(3) 2_565 . . . ?
Cs1 Cs1 C1 P1 -25.9(3) 2_655 . . . ?
O1 Cs1 C1 Cs1 -15.37(5) 2 . . 2 ?
O1 Cs1 C1 Cs1 68.79(17) . . . 2 ?
O11 Cs1 C1 Cs1 125.91(5) . . . 2 ?
O1 Cs1 C1 Cs1 -109.16(6) 1_655 . . 2 ?
C1 Cs1 C1 Cs1 0.0 2 . . 2 ?
C1 Cs1 C1 Cs1 -109.69(5) 1_655 . . 2 ?
P1 Cs1 C1 Cs1 -98.07(4) 1_655 . . 2 ?
C6 Cs1 C1 Cs1 177.60(9) . . . 2 ?
P1 Cs1 C1 Cs1 7.78(7) 2 . . 2 ?
C12 Cs1 C1 Cs1 98.33(6) 2_565 . . 2 ?
Cs1 Cs1 C1 Cs1 -55.75(4) 2_655 . . 2 ?
O1 Cs1 C1 Cs1 -85.68(6) 2 . . 1_455 ?
O1 Cs1 C1 Cs1 -1.52(15) . . . 1_455 ?
O11 Cs1 C1 Cs1 55.60(8) . . . 1_455 ?
O1 Cs1 C1 Cs1 -179.47(5) 1_655 . . 1_455 ?
C1 Cs1 C1 Cs1 -70.31(5) 2 . . 1_455 ?
C1 Cs1 C1 Cs1 180.0 1_655 . . 1_455 ?
P1 Cs1 C1 Cs1 -168.38(6) 1_655 . . 1_455 ?
C6 Cs1 C1 Cs1 107.29(9) . . . 1_455 ?
P1 Cs1 C1 Cs1 -62.53(8) 2 . . 1_455 ?
C12 Cs1 C1 Cs1 28.02(7) 2_565 . . 1_455 ?
Cs1 Cs1 C1 Cs1 -126.06(5) 2_655 . . 1_455 ?
O1 C1 C2 C4 63.5(3) . . . . ?
P1 C1 C2 C4 -117.65(18) . . . . ?
Cs1 C1 C2 C4 153.28(16) 2 . . . ?
Cs1 C1 C2 C4 -38.3(4) 1_455 . . . ?
Cs1 C1 C2 C4 85.86(17) . . . . ?
O1 C1 C2 C3 -173.7(3) . . . . ?
P1 C1 C2 C3 5.16(17) . . . . ?
Cs1 C1 C2 C3 -83.9(2) 2 . . . ?
Cs1 C1 C2 C3 84.5(3) 1_455 . . . ?
Cs1 C1 C2 C3 -151.32(13) . . . . ?
C1 C2 C3 C8 116.2(2) . . . . ?
C4 C2 C3 C8 -122.7(2) . . . . ?
C1 C2 C3 P1 -4.73(16) . . . . ?
C4 C2 C3 P1 116.44(17) . . . . ?
C1 P1 C3 C8 -117.91(19) . . . . ?
Cs1 P1 C3 C8 -161.20(12) 1_455 . . . ?
Cs1 P1 C3 C8 -63.65(18) 2 . . . ?
C1 P1 C3 C2 4.23(14) . . . . ?
Cs1 P1 C3 C2 -39.06(19) 1_455 . . . ?
Cs1 P1 C3 C2 58.49(15) 2 . . . ?
C1 C2 C4 C7 171.9(2) . . . . ?
C3 C2 C4 C7 62.1(3) . . . . ?
C1 C2 C4 C6 -69.8(2) . . . . ?
C3 C2 C4 C6 -179.5(2) . . . . ?
C1 C2 C4 C5 50.2(3) . . . . ?
C3 C2 C4 C5 -59.5(3) . . . . ?
C7 C4 C6 Cs1 120.80(18) . . . . ?
C5 C4 C6 Cs1 -120.72(19) . . . . ?
C2 C4 C6 Cs1 0.9(2) . . . . ?
O1 Cs1 C6 C4 6.0(2) 2 . . . ?
O1 Cs1 C6 C4 44.13(16) . . . . ?
O11 Cs1 C6 C4 168.52(18) . . . . ?
O1 Cs1 C6 C4 -104.21(18) 1_655 . . . ?
C1 Cs1 C6 C4 30.8(3) 2 . . . ?
C1 Cs1 C6 C4 -89.02(18) 1_655 . . . ?
P1 Cs1 C6 C4 -61.71(18) 1_655 . . . ?
P1 Cs1 C6 C4 136.8(2) 2 . . . ?
C12 Cs1 C6 C4 110.24(19) 2_565 . . . ?
C1 Cs1 C6 C4 25.43(15) . . . . ?
Cs1 Cs1 C6 C4 -64.72(19) 2_655 . . . ?
C2 C3 C8 C11 64.9(3) . . . . ?
P1 C3 C8 C11 171.32(19) . . . . ?
C2 C3 C8 C10 -57.0(3) . . . . ?
P1 C3 C8 C10 49.5(3) . . . . ?
C2 C3 C8 C9 -176.4(2) . . . . ?
P1 C3 C8 C9 -70.0(2) . . . . ?
C13 C12 O11 C13 -58.1(3) 2_665 . . . ?
Cs1 C12 O11 C13 113.04(19) 2_565 . . . ?
C13 C12 O11 Cs1 72.6(2) 2_665 . . . ?
Cs1 C12 O11 Cs1 -116.23(10) 2_565 . . . ?
O1 Cs1 O11 C12 -171.64(14) 2 . . . ?
O1 Cs1 O11 C12 75.42(16) . . . . ?
O1 Cs1 O11 C12 -80.50(15) 1_655 . . . ?
C1 Cs1 O11 C12 -174.28(15) 2 . . . ?
C1 Cs1 O11 C12 -66.75(16) 1_655 . . . ?
P1 Cs1 O11 C12 -57.12(16) 1_655 . . . ?
C6 Cs1 O11 C12 23.04(16) . . . . ?
P1 Cs1 O11 C12 -161.20(15) 2 . . . ?
C12 Cs1 O11 C12 90.12(16) 2_565 . . . ?
C1 Cs1 O11 C12 59.58(16) . . . . ?
Cs1 Cs1 O11 C12 -118.82(15) 2_655 . . . ?
O1 Cs1 O11 C13 -43.09(18) 2 . . . ?
O1 Cs1 O11 C13 -156.03(16) . . . . ?
O1 Cs1 O11 C13 48.05(16) 1_655 . . . ?
C1 Cs1 O11 C13 -45.73(17) 2 . . . ?
C1 Cs1 O11 C13 61.80(17) 1_655 . . . ?
P1 Cs1 O11 C13 71.43(17) 1_655 . . . ?
C6 Cs1 O11 C13 151.59(17) . . . . ?
P1 Cs1 O11 C13 -32.65(16) 2 . . . ?
C12 Cs1 O11 C13 -141.34(18) 2_565 . . . ?
C1 Cs1 O11 C13 -171.88(15) . . . . ?
Cs1 Cs1 O11 C13 9.72(17) 2_655 . . . ?
C12 O11 C13 C12 57.7(3) . . . 2_665 ?
Cs1 O11 C13 C12 -73.9(3) . . . 2_665 ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        29.29
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.219
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.087
#===END