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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_h:\carsten\todo\kirsten\kr24a\pbca

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H62 O5 P2 Si3 Sr'
_chemical_formula_sum            'C26 H62 O5 P2 Si3 Sr'
_chemical_formula_weight         688.59

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'
Si Si 0.0817 0.0704 '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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   14.051(3)
_cell_length_b                   16.095(3)
_cell_length_c                   33.152(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7497(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3007
_cell_measurement_theta_min      1.23
_cell_measurement_theta_max      22.50

_exptl_crystal_description       ?
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2944
_exptl_absorpt_coefficient_mu    1.649
_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      100(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  IPDS
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            47121
_diffrn_reflns_av_R_equivalents  0.1286
_diffrn_reflns_av_sigmaI/netI    0.0940
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.23
_diffrn_reflns_theta_max         22.50
_reflns_number_total             4900
_reflns_number_gt                3007
_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)+(0.0310P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4900
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.0763
_refine_ls_wR_factor_gt          0.0705
_refine_ls_goodness_of_fit_ref   0.792
_refine_ls_restrained_S_all      0.792
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.002

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 1.01897(9) 0.23500(9) 0.32347(4) 0.0341(3) Uani 1 1 d . . .
Si2 Si 1.14530(9) 0.10750(8) 0.37213(3) 0.0318(3) Uani 1 1 d . . .
Si3 Si 0.98798(8) 0.22268(8) 0.42248(3) 0.0308(3) Uani 1 1 d . B .
P1 P 0.90048(8) 0.24690(9) 0.36709(4) 0.0346(3) Uani 1 1 d . B .
P2 P 1.05128(8) 0.09448(8) 0.42483(3) 0.0307(3) Uani 1 1 d . B .
Sr1 Sr 0.86233(3) 0.06239(3) 0.382727(12) 0.03373(13) Uani 1 1 d . . .
O1 O 1.10368(19) 0.16887(19) 0.33598(8) 0.0364(8) Uani 1 1 d . . .
O2 O 0.6798(2) 0.0872(2) 0.39089(9) 0.0467(9) Uani 1 1 d . B .
O3 O 0.7887(2) 0.0223(2) 0.45068(9) 0.0566(11) Uani 1 1 d . B .
O4 O 0.8020(2) -0.0048(2) 0.31645(10) 0.0452(9) Uani 1 1 d . B .
O5 O 0.8654(3) -0.0972(2) 0.37977(12) 0.0633(10) Uani 1 1 d . B .
C1 C 0.9678(3) 0.1919(3) 0.27500(13) 0.0412(13) Uani 1 1 d . . .
H1 H 0.9431 0.1356 0.2823 0.049 Uiso 1 1 calc R . .
C2 C 1.0389(4) 0.1766(4) 0.24130(14) 0.0603(16) Uani 1 1 d . . .
H2A H 1.0880 0.1379 0.2507 0.072 Uiso 1 1 calc R . .
H2B H 1.0686 0.2293 0.2335 0.072 Uiso 1 1 calc R . .
H2C H 1.0059 0.1527 0.2180 0.072 Uiso 1 1 calc R . .
C3 C 0.8808(4) 0.2398(4) 0.25945(15) 0.0686(18) Uani 1 1 d . . .
H3A H 0.8988 0.2975 0.2539 0.082 Uiso 1 1 calc R . .
H3B H 0.8304 0.2386 0.2799 0.082 Uiso 1 1 calc R . .
H3C H 0.8576 0.2138 0.2346 0.082 Uiso 1 1 calc R . .
C4 C 1.0844(3) 0.3372(3) 0.31528(14) 0.0403(13) Uani 1 1 d . . .
H4 H 1.1102 0.3526 0.3424 0.048 Uiso 1 1 calc R . .
C5 C 1.1701(4) 0.3328(4) 0.28798(16) 0.0623(17) Uani 1 1 d . . .
H5A H 1.1501 0.3151 0.2610 0.075 Uiso 1 1 calc R . .
H5B H 1.2158 0.2926 0.2989 0.075 Uiso 1 1 calc R . .
H5C H 1.2000 0.3876 0.2864 0.075 Uiso 1 1 calc R . .
C6 C 1.0205(4) 0.4098(4) 0.3030(2) 0.096(3) Uani 1 1 d . . .
H6A H 0.9721 0.4188 0.3238 0.116 Uiso 1 1 calc R . .
H6B H 0.9894 0.3970 0.2773 0.116 Uiso 1 1 calc R . .
H6C H 1.0592 0.4601 0.3001 0.116 Uiso 1 1 calc R . .
C7 C 1.1651(3) 0.0024(3) 0.34784(14) 0.0418(13) Uani 1 1 d . . .
H7 H 1.2195 0.0085 0.3286 0.050 Uiso 1 1 calc R . .
C8 C 1.0785(4) -0.0255(3) 0.32322(17) 0.0643(17) Uani 1 1 d . . .
H8A H 1.0649 0.0157 0.3023 0.077 Uiso 1 1 calc R . .
H8B H 1.0232 -0.0309 0.3411 0.077 Uiso 1 1 calc R . .
H8C H 1.0920 -0.0793 0.3106 0.077 Uiso 1 1 calc R . .
C9 C 1.1918(3) -0.0660(3) 0.37765(15) 0.0492(13) Uani 1 1 d . . .
H9A H 1.1406 -0.0728 0.3974 0.059 Uiso 1 1 calc R . .
H9B H 1.2508 -0.0507 0.3916 0.059 Uiso 1 1 calc R . .
H9C H 1.2014 -0.1183 0.3631 0.059 Uiso 1 1 calc R . .
C10 C 1.2660(3) 0.1551(3) 0.38444(14) 0.0372(11) Uani 1 1 d . . .
H10 H 1.2530 0.2137 0.3928 0.045 Uiso 1 1 calc R . .
C11 C 1.3327(3) 0.1605(5) 0.34849(16) 0.083(2) Uani 1 1 d . . .
H11A H 1.3035 0.1947 0.3274 0.099 Uiso 1 1 calc R . .
H11B H 1.3447 0.1046 0.3379 0.099 Uiso 1 1 calc R . .
H11C H 1.3930 0.1857 0.3569 0.099 Uiso 1 1 calc R . .
C12 C 1.3192(3) 0.1156(4) 0.41913(15) 0.0518(14) Uani 1 1 d . . .
H12A H 1.3315 0.0570 0.4130 0.062 Uiso 1 1 calc R . .
H12B H 1.2808 0.1196 0.4437 0.062 Uiso 1 1 calc R . .
H12C H 1.3798 0.1446 0.4232 0.062 Uiso 1 1 calc R . .
C13 C 0.8959(3) 0.2242(3) 0.46486(13) 0.0371(12) Uani 1 1 d . . .
H13 H 0.8510 0.1775 0.4590 0.045 Uiso 1 1 calc R B .
C14 C 0.8346(4) 0.3024(4) 0.46686(15) 0.0650(18) Uani 1 1 d . B .
H14A H 0.8007 0.3096 0.4413 0.078 Uiso 1 1 calc R . .
H14B H 0.8754 0.3508 0.4717 0.078 Uiso 1 1 calc R . .
H14C H 0.7885 0.2971 0.4889 0.078 Uiso 1 1 calc R . .
C15 C 0.9379(3) 0.2058(3) 0.50685(13) 0.0448(13) Uani 1 1 d . B .
H15A H 0.9852 0.2483 0.5136 0.054 Uiso 1 1 calc R . .
H15B H 0.9683 0.1511 0.5066 0.054 Uiso 1 1 calc R . .
H15C H 0.8868 0.2065 0.5270 0.054 Uiso 1 1 calc R . .
C16 C 1.0824(3) 0.3067(3) 0.42993(14) 0.0410(13) Uani 1 1 d . . .
H16 H 1.1234 0.3039 0.4053 0.049 Uiso 1 1 calc R B .
C17 C 1.0449(4) 0.3951(3) 0.4311(2) 0.0701(18) Uani 1 1 d . B .
H17A H 0.9997 0.4009 0.4534 0.084 Uiso 1 1 calc R . .
H17B H 1.0128 0.4077 0.4056 0.084 Uiso 1 1 calc R . .
H17C H 1.0981 0.4337 0.4350 0.084 Uiso 1 1 calc R . .
C18 C 1.1499(4) 0.2907(4) 0.46547(15) 0.0578(15) Uani 1 1 d . B .
H18A H 1.1826 0.2375 0.4615 0.069 Uiso 1 1 calc R . .
H18B H 1.1133 0.2888 0.4906 0.069 Uiso 1 1 calc R . .
H18C H 1.1970 0.3355 0.4670 0.069 Uiso 1 1 calc R . .
C19 C 0.8394(3) -0.0046(3) 0.48595(14) 0.0474(14) Uani 1 1 d . . .
H19A H 0.8838 0.0390 0.4944 0.057 Uiso 1 1 calc R B .
H19B H 0.8749 -0.0554 0.4797 0.057 Uiso 1 1 calc R . .
H19C H 0.7941 -0.0157 0.5078 0.057 Uiso 1 1 calc R . .
C20 C 0.6911(3) 0.0307(4) 0.45670(16) 0.0542(15) Uani 1 1 d . . .
H20A H 0.6794 0.0805 0.4735 0.065 Uiso 1 1 calc R A 1
H20B H 0.6677 -0.0183 0.4718 0.065 Uiso 1 1 calc R A 1
C21A C 0.6381(13) 0.0383(9) 0.4200(5) 0.055(4) Uani 0.60 1 d P B 1
H21A H 0.6282 -0.0180 0.4086 0.066 Uiso 0.60 1 calc PR B 1
H21B H 0.5746 0.0615 0.4264 0.066 Uiso 0.60 1 calc PR B 1
C21B C 0.637(2) 0.0815(13) 0.4299(7) 0.059(6) Uani 0.40 1 d P B 2
H21C H 0.6306 0.1379 0.4416 0.071 Uiso 0.40 1 calc PR B 2
H21D H 0.5720 0.0579 0.4272 0.071 Uiso 0.40 1 calc PR B 2
C22 C 0.6201(4) 0.1188(4) 0.36009(17) 0.0624(16) Uani 1 1 d . . .
H22A H 0.6211 0.0809 0.3369 0.075 Uiso 1 1 calc R B .
H22B H 0.6430 0.1737 0.3517 0.075 Uiso 1 1 calc R . .
H22C H 0.5549 0.1236 0.3703 0.075 Uiso 1 1 calc R . .
C23 C 0.9207(5) -0.1480(4) 0.40619(19) 0.078(2) Uani 1 1 d . . .
H23A H 0.9014 -0.1379 0.4342 0.094 Uiso 1 1 calc R B .
H23B H 0.9883 -0.1345 0.4030 0.094 Uiso 1 1 calc R . .
H23C H 0.9104 -0.2067 0.3995 0.094 Uiso 1 1 calc R . .
C24 C 0.8331(3) -0.1392(3) 0.34491(19) 0.0582(16) Uani 1 1 d . . .
H24A H 0.8015 -0.1917 0.3529 0.070 Uiso 1 1 calc R B .
H24B H 0.8880 -0.1532 0.3275 0.070 Uiso 1 1 calc R . .
C25 C 0.7659(4) -0.0869(4) 0.32238(19) 0.0675(17) Uani 1 1 d . B .
H25A H 0.7530 -0.1127 0.2958 0.081 Uiso 1 1 calc R . .
H25B H 0.7049 -0.0839 0.3373 0.081 Uiso 1 1 calc R . .
C26 C 0.7639(4) 0.0345(4) 0.28183(16) 0.0679(18) Uani 1 1 d . . .
H26A H 0.8115 0.0720 0.2703 0.082 Uiso 1 1 calc R B .
H26B H 0.7072 0.0663 0.2894 0.082 Uiso 1 1 calc R . .
H26C H 0.7465 -0.0077 0.2618 0.082 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
Si1 O1 1.650(3) . ?
Si1 C1 1.892(5) . ?
Si1 C4 1.903(5) . ?
Si1 P1 2.2134(17) . ?
Si2 O1 1.660(3) . ?
Si2 C7 1.894(5) . ?
Si2 C10 1.905(4) . ?
Si2 P2 2.2005(16) . ?
Si3 C13 1.911(4) . ?
Si3 C16 1.911(5) . ?
Si3 P1 2.2442(17) . ?
Si3 P2 2.2483(18) . ?
Si3 Sr1 3.3926(14) . ?
P1 Sr1 3.0619(16) . ?
P2 Sr1 3.0437(13) . ?
Sr1 O3 2.562(3) . ?
Sr1 O5 2.570(3) . ?
Sr1 O4 2.592(3) . ?
Sr1 O2 2.610(3) . ?
Sr1 C25 3.408(5) . ?
Sr1 C21A 3.406(18) . ?
O2 C21A 1.376(17) . ?
O2 C22 1.416(6) . ?
O2 C21B 1.43(2) . ?
O3 C20 1.392(5) . ?
O3 C19 1.436(5) . ?
O4 C26 1.416(6) . ?
O4 C25 1.430(6) . ?
O5 C24 1.414(6) . ?
O5 C23 1.429(6) . ?
C1 C2 1.519(6) . ?
C1 C3 1.534(6) . ?
C4 C5 1.508(6) . ?
C4 C6 1.528(7) . ?
C7 C9 1.526(7) . ?
C7 C8 1.533(6) . ?
C10 C12 1.512(6) . ?
C10 C11 1.519(6) . ?
C13 C14 1.526(7) . ?
C13 C15 1.540(6) . ?
C16 C17 1.517(7) . ?
C16 C18 1.535(6) . ?
C20 C21B 1.43(3) . ?
C20 C21A 1.433(17) . ?
C24 C25 1.469(7) . ?

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 C1 104.54(18) . . ?
O1 Si1 C4 104.18(19) . . ?
C1 Si1 C4 112.3(2) . . ?
O1 Si1 P1 115.75(12) . . ?
C1 Si1 P1 107.50(15) . . ?
C4 Si1 P1 112.43(15) . . ?
O1 Si2 C7 106.04(18) . . ?
O1 Si2 C10 103.24(18) . . ?
C7 Si2 C10 108.6(2) . . ?
O1 Si2 P2 114.74(11) . . ?
C7 Si2 P2 109.93(16) . . ?
C10 Si2 P2 113.74(15) . . ?
C13 Si3 C16 111.5(2) . . ?
C13 Si3 P1 103.20(14) . . ?
C16 Si3 P1 111.30(16) . . ?
C13 Si3 P2 104.72(16) . . ?
C16 Si3 P2 111.75(16) . . ?
P1 Si3 P2 113.86(7) . . ?
C13 Si3 Sr1 86.72(16) . . ?
C16 Si3 Sr1 161.79(15) . . ?
P1 Si3 Sr1 61.91(5) . . ?
P2 Si3 Sr1 61.41(4) . . ?
Si1 P1 Si3 96.16(6) . . ?
Si1 P1 Sr1 99.11(6) . . ?
Si3 P1 Sr1 77.81(5) . . ?
Si2 P2 Si3 97.04(7) . . ?
Si2 P2 Sr1 100.12(5) . . ?
Si3 P2 Sr1 78.16(5) . . ?
O3 Sr1 O5 77.81(12) . . ?
O3 Sr1 O4 120.56(10) . . ?
O5 Sr1 O4 63.66(12) . . ?
O3 Sr1 O2 63.28(10) . . ?
O5 Sr1 O2 100.00(11) . . ?
O4 Sr1 O2 80.22(10) . . ?
O3 Sr1 P2 89.53(7) . . ?
O5 Sr1 P2 99.92(9) . . ?
O4 Sr1 P2 138.17(7) . . ?
O2 Sr1 P2 141.60(7) . . ?
O3 Sr1 P1 117.64(9) . . ?
O5 Sr1 P1 163.66(9) . . ?
O4 Sr1 P1 108.56(8) . . ?
O2 Sr1 P1 92.35(8) . . ?
P2 Sr1 P1 76.14(3) . . ?
O3 Sr1 Si3 93.44(8) . . ?
O5 Sr1 Si3 139.98(9) . . ?
O4 Sr1 Si3 144.78(8) . . ?
O2 Sr1 Si3 110.78(8) . . ?
P2 Sr1 Si3 40.44(3) . . ?
P1 Sr1 Si3 40.28(3) . . ?
O3 Sr1 C25 100.26(14) . . ?
O5 Sr1 C25 43.93(13) . . ?
O4 Sr1 C25 22.77(13) . . ?
O2 Sr1 C25 77.17(13) . . ?
P2 Sr1 C25 137.37(10) . . ?
P1 Sr1 C25 130.85(11) . . ?
Si3 Sr1 C25 166.22(11) . . ?
O3 Sr1 C21A 43.9(3) . . ?
O5 Sr1 C21A 85.2(3) . . ?
O4 Sr1 C21A 87.5(3) . . ?
O2 Sr1 C21A 21.7(3) . . ?
P2 Sr1 C21A 131.3(3) . . ?
P1 Sr1 C21A 109.5(2) . . ?
Si3 Sr1 C21A 115.3(2) . . ?
C25 Sr1 C21A 76.4(2) . . ?
Si1 O1 Si2 145.07(18) . . ?
C21A O2 C22 117.3(8) . . ?
C21A O2 C21B 31.8(7) . . ?
C22 O2 C21B 115.1(13) . . ?
C21A O2 Sr1 113.8(8) . . ?
C22 O2 Sr1 124.2(3) . . ?
C21B O2 Sr1 120.0(12) . . ?
C20 O3 C19 113.7(4) . . ?
C20 O3 Sr1 120.0(3) . . ?
C19 O3 Sr1 126.3(3) . . ?
C26 O4 C25 113.0(4) . . ?
C26 O4 Sr1 128.7(3) . . ?
C25 O4 Sr1 112.7(3) . . ?
C24 O5 C23 113.7(4) . . ?
C24 O5 Sr1 120.3(3) . . ?
C23 O5 Sr1 124.0(4) . . ?
C2 C1 C3 111.0(4) . . ?
C2 C1 Si1 115.8(3) . . ?
C3 C1 Si1 113.8(3) . . ?
C5 C4 C6 110.2(4) . . ?
C5 C4 Si1 115.5(4) . . ?
C6 C4 Si1 114.5(4) . . ?
C9 C7 C8 109.2(4) . . ?
C9 C7 Si2 113.9(3) . . ?
C8 C7 Si2 111.8(3) . . ?
C12 C10 C11 108.4(4) . . ?
C12 C10 Si2 115.7(3) . . ?
C11 C10 Si2 113.9(4) . . ?
C14 C13 C15 109.6(4) . . ?
C14 C13 Si3 115.1(3) . . ?
C15 C13 Si3 113.7(3) . . ?
C17 C16 C18 110.7(4) . . ?
C17 C16 Si3 115.2(3) . . ?
C18 C16 Si3 114.2(4) . . ?
O3 C20 C21B 119.6(12) . . ?
O3 C20 C21A 113.5(8) . . ?
C21B C20 C21A 31.2(7) . . ?
O2 C21A C20 115.0(12) . . ?
O2 C21A Sr1 44.5(6) . . ?
C20 C21A Sr1 80.6(8) . . ?
C20 C21B O2 111.8(18) . . ?
O5 C24 C25 110.4(4) . . ?
O4 C25 C24 111.8(4) . . ?
O4 C25 Sr1 44.6(2) . . ?
C24 C25 Sr1 81.3(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Si1 P1 Si3 31.97(16) . . . . ?
C1 Si1 P1 Si3 148.35(17) . . . . ?
C4 Si1 P1 Si3 -87.59(17) . . . . ?
O1 Si1 P1 Sr1 -46.62(15) . . . . ?
C1 Si1 P1 Sr1 69.76(17) . . . . ?
C4 Si1 P1 Sr1 -166.18(16) . . . . ?
C13 Si3 P1 Si1 -176.96(17) . . . . ?
C16 Si3 P1 Si1 63.34(17) . . . . ?
P2 Si3 P1 Si1 -64.06(8) . . . . ?
Sr1 Si3 P1 Si1 -98.03(6) . . . . ?
C13 Si3 P1 Sr1 -78.94(17) . . . . ?
C16 Si3 P1 Sr1 161.37(16) . . . . ?
P2 Si3 P1 Sr1 33.97(6) . . . . ?
O1 Si2 P2 Si3 -32.28(15) . . . . ?
C7 Si2 P2 Si3 -151.67(15) . . . . ?
C10 Si2 P2 Si3 86.29(16) . . . . ?
O1 Si2 P2 Sr1 46.88(15) . . . . ?
C7 Si2 P2 Sr1 -72.51(15) . . . . ?
C10 Si2 P2 Sr1 165.45(16) . . . . ?
C13 Si3 P2 Si2 176.76(15) . . . . ?
C16 Si3 P2 Si2 -62.40(17) . . . . ?
P1 Si3 P2 Si2 64.76(8) . . . . ?
Sr1 Si3 P2 Si2 98.91(5) . . . . ?
C13 Si3 P2 Sr1 77.84(15) . . . . ?
C16 Si3 P2 Sr1 -161.32(16) . . . . ?
P1 Si3 P2 Sr1 -34.15(6) . . . . ?
Si2 P2 Sr1 O3 168.98(10) . . . . ?
Si3 P2 Sr1 O3 -95.87(10) . . . . ?
Si2 P2 Sr1 O5 91.44(10) . . . . ?
Si3 P2 Sr1 O5 -173.40(9) . . . . ?
Si2 P2 Sr1 O4 30.13(14) . . . . ?
Si3 P2 Sr1 O4 125.28(13) . . . . ?
Si2 P2 Sr1 O2 -148.27(13) . . . . ?
Si3 P2 Sr1 O2 -53.12(14) . . . . ?
Si2 P2 Sr1 P1 -72.35(6) . . . . ?
Si3 P2 Sr1 P1 22.80(4) . . . . ?
Si2 P2 Sr1 Si3 -95.15(7) . . . . ?
Si2 P2 Sr1 C25 64.27(18) . . . . ?
Si3 P2 Sr1 C25 159.42(17) . . . . ?
Si2 P2 Sr1 C21A -176.3(3) . . . . ?
Si3 P2 Sr1 C21A -81.1(3) . . . . ?
Si1 P1 Sr1 O3 153.54(9) . . . . ?
Si3 P1 Sr1 O3 59.14(9) . . . . ?
Si1 P1 Sr1 O5 -6.3(3) . . . . ?
Si3 P1 Sr1 O5 -100.7(3) . . . . ?
Si1 P1 Sr1 O4 -65.09(9) . . . . ?
Si3 P1 Sr1 O4 -159.49(8) . . . . ?
Si1 P1 Sr1 O2 -145.57(8) . . . . ?
Si3 P1 Sr1 O2 120.04(8) . . . . ?
Si1 P1 Sr1 P2 71.52(5) . . . . ?
Si3 P1 Sr1 P2 -22.88(4) . . . . ?
Si1 P1 Sr1 Si3 94.39(6) . . . . ?
Si1 P1 Sr1 C25 -70.53(15) . . . . ?
Si3 P1 Sr1 C25 -164.93(14) . . . . ?
Si1 P1 Sr1 C21A -159.2(3) . . . . ?
Si3 P1 Sr1 C21A 106.5(3) . . . . ?
C13 Si3 Sr1 O3 -23.51(16) . . . . ?
C16 Si3 Sr1 O3 157.4(5) . . . . ?
P1 Si3 Sr1 O3 -130.37(9) . . . . ?
P2 Si3 Sr1 O3 85.22(9) . . . . ?
C13 Si3 Sr1 O5 -98.60(19) . . . . ?
C16 Si3 Sr1 O5 82.3(5) . . . . ?
P1 Si3 Sr1 O5 154.54(14) . . . . ?
P2 Si3 Sr1 O5 10.13(14) . . . . ?
C13 Si3 Sr1 O4 142.02(18) . . . . ?
C16 Si3 Sr1 O4 -37.1(5) . . . . ?
P1 Si3 Sr1 O4 35.17(14) . . . . ?
P2 Si3 Sr1 O4 -109.25(13) . . . . ?
C13 Si3 Sr1 O2 39.17(16) . . . . ?
C16 Si3 Sr1 O2 -139.9(5) . . . . ?
P1 Si3 Sr1 O2 -67.69(9) . . . . ?
P2 Si3 Sr1 O2 147.90(9) . . . . ?
C13 Si3 Sr1 P2 -108.73(15) . . . . ?
C16 Si3 Sr1 P2 72.2(5) . . . . ?
P1 Si3 Sr1 P2 144.41(6) . . . . ?
C13 Si3 Sr1 P1 106.86(15) . . . . ?
C16 Si3 Sr1 P1 -72.2(5) . . . . ?
P2 Si3 Sr1 P1 -144.41(6) . . . . ?
C13 Si3 Sr1 C25 162.5(4) . . . . ?
C16 Si3 Sr1 C25 -16.5(7) . . . . ?
P1 Si3 Sr1 C25 55.7(4) . . . . ?
P2 Si3 Sr1 C25 -88.7(4) . . . . ?
C13 Si3 Sr1 C21A 16.1(3) . . . . ?
C16 Si3 Sr1 C21A -163.0(6) . . . . ?
P1 Si3 Sr1 C21A -90.8(3) . . . . ?
P2 Si3 Sr1 C21A 124.8(3) . . . . ?
C1 Si1 O1 Si2 -125.7(4) . . . . ?
C4 Si1 O1 Si2 116.3(4) . . . . ?
P1 Si1 O1 Si2 -7.6(4) . . . . ?
C7 Si2 O1 Si1 129.3(4) . . . . ?
C10 Si2 O1 Si1 -116.5(4) . . . . ?
P2 Si2 O1 Si1 7.8(4) . . . . ?
O3 Sr1 O2 C21A -23.3(6) . . . . ?
O5 Sr1 O2 C21A 47.5(6) . . . . ?
O4 Sr1 O2 C21A 108.4(6) . . . . ?
P2 Sr1 O2 C21A -72.7(7) . . . . ?
P1 Sr1 O2 C21A -143.2(6) . . . . ?
Si3 Sr1 O2 C21A -106.4(6) . . . . ?
C25 Sr1 O2 C21A 85.3(6) . . . . ?
O3 Sr1 O2 C22 -178.2(4) . . . . ?
O5 Sr1 O2 C22 -107.4(4) . . . . ?
O4 Sr1 O2 C22 -46.6(4) . . . . ?
P2 Sr1 O2 C22 132.3(3) . . . . ?
P1 Sr1 O2 C22 61.9(4) . . . . ?
Si3 Sr1 O2 C22 98.6(4) . . . . ?
C25 Sr1 O2 C22 -69.6(4) . . . . ?
C21A Sr1 O2 C22 -154.9(8) . . . . ?
O3 Sr1 O2 C21B 11.8(10) . . . . ?
O5 Sr1 O2 C21B 82.6(10) . . . . ?
O4 Sr1 O2 C21B 143.5(10) . . . . ?
P2 Sr1 O2 C21B -37.6(10) . . . . ?
P1 Sr1 O2 C21B -108.1(10) . . . . ?
Si3 Sr1 O2 C21B -71.3(10) . . . . ?
C25 Sr1 O2 C21B 120.4(10) . . . . ?
C21A Sr1 O2 C21B 35.1(9) . . . . ?
O5 Sr1 O3 C20 -105.4(4) . . . . ?
O4 Sr1 O3 C20 -56.3(4) . . . . ?
O2 Sr1 O3 C20 2.5(3) . . . . ?
P2 Sr1 O3 C20 154.4(4) . . . . ?
P1 Sr1 O3 C20 80.3(4) . . . . ?
Si3 Sr1 O3 C20 114.1(4) . . . . ?
C25 Sr1 O3 C20 -67.4(4) . . . . ?
C21A Sr1 O3 C20 -9.6(5) . . . . ?
O5 Sr1 O3 C19 78.8(4) . . . . ?
O4 Sr1 O3 C19 127.9(4) . . . . ?
O2 Sr1 O3 C19 -173.3(4) . . . . ?
P2 Sr1 O3 C19 -21.5(4) . . . . ?
P1 Sr1 O3 C19 -95.5(4) . . . . ?
Si3 Sr1 O3 C19 -61.7(4) . . . . ?
C25 Sr1 O3 C19 116.8(4) . . . . ?
C21A Sr1 O3 C19 174.5(6) . . . . ?
O3 Sr1 O4 C26 121.9(4) . . . . ?
O5 Sr1 O4 C26 177.4(4) . . . . ?
O2 Sr1 O4 C26 71.0(4) . . . . ?
P2 Sr1 O4 C26 -107.9(4) . . . . ?
P1 Sr1 O4 C26 -18.2(4) . . . . ?
Si3 Sr1 O4 C26 -41.3(4) . . . . ?
C25 Sr1 O4 C26 151.2(6) . . . . ?
C21A Sr1 O4 C26 91.6(5) . . . . ?
O3 Sr1 O4 C25 -29.3(3) . . . . ?
O5 Sr1 O4 C25 26.2(3) . . . . ?
O2 Sr1 O4 C25 -80.1(3) . . . . ?
P2 Sr1 O4 C25 100.9(3) . . . . ?
P1 Sr1 O4 C25 -169.3(3) . . . . ?
Si3 Sr1 O4 C25 167.5(3) . . . . ?
C21A Sr1 O4 C25 -59.6(4) . . . . ?
O3 Sr1 O5 C24 132.9(4) . . . . ?
O4 Sr1 O5 C24 -0.5(3) . . . . ?
O2 Sr1 O5 C24 73.2(4) . . . . ?
P2 Sr1 O5 C24 -139.8(3) . . . . ?
P1 Sr1 O5 C24 -65.3(5) . . . . ?
Si3 Sr1 O5 C24 -146.4(3) . . . . ?
C25 Sr1 O5 C24 13.8(3) . . . . ?
C21A Sr1 O5 C24 89.1(4) . . . . ?
O3 Sr1 O5 C23 -64.7(4) . . . . ?
O4 Sr1 O5 C23 161.8(4) . . . . ?
O2 Sr1 O5 C23 -124.4(4) . . . . ?
P2 Sr1 O5 C23 22.6(4) . . . . ?
P1 Sr1 O5 C23 97.0(5) . . . . ?
Si3 Sr1 O5 C23 15.9(5) . . . . ?
C25 Sr1 O5 C23 176.1(5) . . . . ?
C21A Sr1 O5 C23 -108.5(5) . . . . ?
O1 Si1 C1 C2 -54.7(4) . . . . ?
C4 Si1 C1 C2 57.6(4) . . . . ?
P1 Si1 C1 C2 -178.3(3) . . . . ?
O1 Si1 C1 C3 174.9(4) . . . . ?
C4 Si1 C1 C3 -72.8(4) . . . . ?
P1 Si1 C1 C3 51.4(4) . . . . ?
O1 Si1 C4 C5 50.1(4) . . . . ?
C1 Si1 C4 C5 -62.4(4) . . . . ?
P1 Si1 C4 C5 176.2(3) . . . . ?
O1 Si1 C4 C6 179.8(4) . . . . ?
C1 Si1 C4 C6 67.2(5) . . . . ?
P1 Si1 C4 C6 -54.1(4) . . . . ?
O1 Si2 C7 C9 -172.8(3) . . . . ?
C10 Si2 C7 C9 76.9(4) . . . . ?
P2 Si2 C7 C9 -48.2(4) . . . . ?
O1 Si2 C7 C8 -48.4(4) . . . . ?
C10 Si2 C7 C8 -158.8(4) . . . . ?
P2 Si2 C7 C8 76.2(4) . . . . ?
O1 Si2 C10 C12 175.7(3) . . . . ?
C7 Si2 C10 C12 -72.0(4) . . . . ?
P2 Si2 C10 C12 50.7(4) . . . . ?
O1 Si2 C10 C11 -57.7(4) . . . . ?
C7 Si2 C10 C11 54.6(4) . . . . ?
P2 Si2 C10 C11 177.3(3) . . . . ?
C16 Si3 C13 C14 65.2(4) . . . . ?
P1 Si3 C13 C14 -54.4(4) . . . . ?
P2 Si3 C13 C14 -173.8(3) . . . . ?
Sr1 Si3 C13 C14 -114.5(4) . . . . ?
C16 Si3 C13 C15 -62.4(4) . . . . ?
P1 Si3 C13 C15 178.0(3) . . . . ?
P2 Si3 C13 C15 58.6(4) . . . . ?
Sr1 Si3 C13 C15 117.9(4) . . . . ?
C13 Si3 C16 C17 -60.0(4) . . . . ?
P1 Si3 C16 C17 54.7(4) . . . . ?
P2 Si3 C16 C17 -176.8(3) . . . . ?
Sr1 Si3 C16 C17 119.1(5) . . . . ?
C13 Si3 C16 C18 69.8(4) . . . . ?
P1 Si3 C16 C18 -175.6(3) . . . . ?
P2 Si3 C16 C18 -47.0(4) . . . . ?
Sr1 Si3 C16 C18 -111.2(5) . . . . ?
C19 O3 C20 C21B 159.4(11) . . . . ?
Sr1 O3 C20 C21B -16.9(12) . . . . ?
C19 O3 C20 C21A -166.2(7) . . . . ?
Sr1 O3 C20 C21A 17.5(9) . . . . ?
C22 O2 C21A C20 -160.2(8) . . . . ?
C21B O2 C21A C20 -66(3) . . . . ?
Sr1 O2 C21A C20 43.0(12) . . . . ?
C22 O2 C21A Sr1 156.8(7) . . . . ?
C21B O2 C21A Sr1 -109(3) . . . . ?
O3 C20 C21A O2 -40.4(13) . . . . ?
C21B C20 C21A O2 68(3) . . . . ?
O3 C20 C21A Sr1 -11.4(6) . . . . ?
C21B C20 C21A Sr1 97(3) . . . . ?
O3 Sr1 C21A O2 149.4(8) . . . . ?
O5 Sr1 C21A O2 -133.2(6) . . . . ?
O4 Sr1 C21A O2 -69.4(6) . . . . ?
P2 Sr1 C21A O2 127.9(5) . . . . ?
P1 Sr1 C21A O2 39.4(7) . . . . ?
Si3 Sr1 C21A O2 82.7(6) . . . . ?
C25 Sr1 C21A O2 -89.5(6) . . . . ?
O3 Sr1 C21A C20 8.2(4) . . . . ?
O5 Sr1 C21A C20 85.6(6) . . . . ?
O4 Sr1 C21A C20 149.4(6) . . . . ?
O2 Sr1 C21A C20 -141.2(11) . . . . ?
P2 Sr1 C21A C20 -13.3(8) . . . . ?
P1 Sr1 C21A C20 -101.8(6) . . . . ?
Si3 Sr1 C21A C20 -58.5(7) . . . . ?
C25 Sr1 C21A C20 129.3(6) . . . . ?
O3 C20 C21B O2 26(2) . . . . ?
C21A C20 C21B O2 -61(2) . . . . ?
C21A O2 C21B C20 63(3) . . . . ?
C22 O2 C21B C20 165.2(11) . . . . ?
Sr1 O2 C21B C20 -23.9(19) . . . . ?
C23 O5 C24 C25 171.8(5) . . . . ?
Sr1 O5 C24 C25 -24.1(6) . . . . ?
C26 O4 C25 C24 153.7(5) . . . . ?
Sr1 O4 C25 C24 -50.4(5) . . . . ?
C26 O4 C25 Sr1 -155.9(5) . . . . ?
O5 C24 C25 O4 48.8(6) . . . . ?
O5 C24 C25 Sr1 15.6(4) . . . . ?
O3 Sr1 C25 O4 154.7(3) . . . . ?
O5 Sr1 C25 O4 -145.2(4) . . . . ?
O2 Sr1 C25 O4 95.3(3) . . . . ?
P2 Sr1 C25 O4 -104.7(3) . . . . ?
P1 Sr1 C25 O4 13.4(4) . . . . ?
Si3 Sr1 C25 O4 -31.5(6) . . . . ?
C21A Sr1 C25 O4 117.6(4) . . . . ?
O3 Sr1 C25 C24 -71.7(3) . . . . ?
O5 Sr1 C25 C24 -11.5(3) . . . . ?
O4 Sr1 C25 C24 133.6(5) . . . . ?
O2 Sr1 C25 C24 -131.1(4) . . . . ?
P2 Sr1 C25 C24 28.9(4) . . . . ?
P1 Sr1 C25 C24 147.0(3) . . . . ?
Si3 Sr1 C25 C24 102.1(5) . . . . ?
C21A Sr1 C25 C24 -108.8(4) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        22.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.059
_database_code_depnum_ccdc_archive 'CCDC 966215'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_c:\xray\kr-ba\p2si3oba

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H82 Ba O9 P2 Si3'
_chemical_formula_sum            'C34 H82 Ba O9 P2 Si3'
_chemical_formula_weight         918.55

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'
Si Si 0.0817 0.0704 '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'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

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

_cell_length_a                   12.266(3)
_cell_length_b                   16.570(3)
_cell_length_c                   23.821(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4841.6(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17755
_cell_measurement_theta_min      1.87
_cell_measurement_theta_max      27.18

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.130
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1944
_exptl_absorpt_coefficient_mu    1.003
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.8216
_exptl_absorpt_correction_T_max  0.9029
_exptl_absorpt_process_details   
;
(a) W. R. Busing and H. A. Levy, Acta Crystallogr. 1957, 10, 180-182. 
(b) P. Coppens, L. Leiserowitz and D. Rabinovich, Acta Crystallogr. 1965, 18, 1035-1038.
;
_exptl_special_detail            
;

;

_diffrn_ambient_temperature      100(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  IPDS
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24870
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_sigmaI/netI    0.0844
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.50
_diffrn_reflns_theta_max         26.72
_reflns_number_total             10184
_reflns_number_gt                8337
_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)+(0.0621P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0058(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.026(16)
_refine_ls_number_reflns         10184
_refine_ls_number_parameters     437
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.1143
_refine_ls_wR_factor_gt          0.0824
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001

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
Ba1 Ba 0.71579(2) 1.006959(17) 0.981095(13) 0.01909(9) Uani 1 1 d . . .
Si1 Si 0.56233(13) 0.90404(9) 1.12714(7) 0.0186(3) Uani 1 1 d . . .
Si2 Si 0.54034(13) 1.09070(9) 1.12508(7) 0.0184(3) Uani 1 1 d . . .
Si3 Si 0.42563(10) 0.98545(8) 1.01951(6) 0.0168(3) Uani 1 1 d . . .
P1 P 0.53640(12) 0.88104(8) 1.03758(6) 0.0169(3) Uani 1 1 d . . .
P2 P 0.50286(12) 1.10542(8) 1.03568(7) 0.0182(3) Uani 1 1 d . . .
O1 O 0.5817(3) 0.9997(3) 1.14483(14) 0.0234(7) Uani 1 1 d . . .
O2 O 0.8874(4) 1.0534(3) 1.0584(2) 0.0355(11) Uani 1 1 d . . .
O3 O 0.8094(3) 1.1643(2) 0.9780(2) 0.0382(11) Uani 1 1 d . . .
O4 O 0.8587(3) 0.8729(2) 0.9794(2) 0.0305(9) Uani 1 1 d . . .
O5 O 0.9139(3) 1.0042(3) 0.91326(17) 0.0340(9) Uani 1 1 d . . .
O6 O 0.6482(4) 0.9027(3) 0.89370(18) 0.0339(11) Uani 1 1 d . . .
O7 O 0.6661(4) 1.0646(3) 0.8725(2) 0.0398(12) Uani 1 1 d . . .
C1 C 0.4442(5) 0.8689(4) 1.1724(3) 0.0268(14) Uani 1 1 d . . .
H1 H 0.3807 0.9035 1.1618 0.032 Uiso 1 1 calc R . .
C2 C 0.4080(6) 0.7818(4) 1.1621(3) 0.0345(16) Uani 1 1 d . . .
H2A H 0.3856 0.7755 1.1229 0.041 Uiso 1 1 calc R . .
H2B H 0.3464 0.7689 1.1868 0.041 Uiso 1 1 calc R . .
H2C H 0.4686 0.7451 1.1702 0.041 Uiso 1 1 calc R . .
C3 C 0.4601(8) 0.8807(5) 1.2352(3) 0.048(2) Uani 1 1 d . . .
H3A H 0.5246 0.8506 1.2475 0.058 Uiso 1 1 calc R . .
H3B H 0.3957 0.8608 1.2552 0.058 Uiso 1 1 calc R . .
H3C H 0.4702 0.9382 1.2432 0.058 Uiso 1 1 calc R . .
C4 C 0.6938(5) 0.8523(3) 1.1491(3) 0.0267(14) Uani 1 1 d . . .
H4 H 0.7490 0.8713 1.1212 0.032 Uiso 1 1 calc R . .
C5 C 0.7397(7) 0.8773(5) 1.2055(3) 0.044(2) Uani 1 1 d . . .
H5A H 0.7543 0.9355 1.2054 0.053 Uiso 1 1 calc R . .
H5B H 0.8078 0.8480 1.2126 0.053 Uiso 1 1 calc R . .
H5C H 0.6869 0.8647 1.2351 0.053 Uiso 1 1 calc R . .
C6 C 0.6940(5) 0.7602(3) 1.1431(3) 0.0317(15) Uani 1 1 d . . .
H6A H 0.6360 0.7372 1.1664 0.038 Uiso 1 1 calc R . .
H6B H 0.7646 0.7388 1.1553 0.038 Uiso 1 1 calc R . .
H6C H 0.6815 0.7457 1.1037 0.038 Uiso 1 1 calc R . .
C7 C 0.6607(5) 1.1597(4) 1.1422(3) 0.0266(14) Uani 1 1 d . . .
H7 H 0.7168 1.1474 1.1130 0.032 Uiso 1 1 calc R . .
C8 C 0.6337(6) 1.2498(4) 1.1344(3) 0.0373(16) Uani 1 1 d . . .
H8A H 0.6117 1.2595 1.0954 0.045 Uiso 1 1 calc R . .
H8B H 0.6982 1.2823 1.1431 0.045 Uiso 1 1 calc R . .
H8C H 0.5740 1.2648 1.1596 0.045 Uiso 1 1 calc R . .
C9 C 0.7172(7) 1.1446(4) 1.1981(3) 0.0398(16) Uani 1 1 d . . .
H9A H 0.6648 1.1517 1.2287 0.048 Uiso 1 1 calc R . .
H9B H 0.7774 1.1829 1.2027 0.048 Uiso 1 1 calc R . .
H9C H 0.7458 1.0894 1.1988 0.048 Uiso 1 1 calc R . .
C10 C 0.4207(5) 1.1134(4) 1.1732(2) 0.0233(13) Uani 1 1 d . . .
H10 H 0.3694 1.0669 1.1689 0.028 Uiso 1 1 calc R . .
C11 C 0.3551(6) 1.1883(4) 1.1584(3) 0.0420(18) Uani 1 1 d . . .
H11A H 0.4026 1.2358 1.1598 0.050 Uiso 1 1 calc R . .
H11B H 0.2955 1.1948 1.1854 0.050 Uiso 1 1 calc R . .
H11C H 0.3249 1.1825 1.1206 0.050 Uiso 1 1 calc R . .
C12 C 0.4499(6) 1.1162(5) 1.2351(3) 0.0365(17) Uani 1 1 d . . .
H12A H 0.4808 1.0642 1.2465 0.044 Uiso 1 1 calc R . .
H12B H 0.3842 1.1273 1.2572 0.044 Uiso 1 1 calc R . .
H12C H 0.5036 1.1590 1.2415 0.044 Uiso 1 1 calc R . .
C13 C 0.2877(5) 0.9732(3) 1.0574(2) 0.0226(11) Uani 1 1 d . . .
H13 H 0.3052 0.9785 1.0982 0.027 Uiso 1 1 calc R . .
C14 C 0.2357(5) 0.8900(4) 1.0516(3) 0.0296(13) Uani 1 1 d . . .
H14A H 0.2228 0.8783 1.0118 0.035 Uiso 1 1 calc R . .
H14B H 0.1662 0.8890 1.0719 0.035 Uiso 1 1 calc R . .
H14C H 0.2847 0.8492 1.0674 0.035 Uiso 1 1 calc R . .
C15 C 0.2044(6) 1.0382(4) 1.0460(4) 0.059(2) Uani 1 1 d . . .
H15A H 0.2345 1.0908 1.0566 0.071 Uiso 1 1 calc R . .
H15B H 0.1385 1.0275 1.0680 0.071 Uiso 1 1 calc R . .
H15C H 0.1861 1.0385 1.0059 0.071 Uiso 1 1 calc R . .
C16 C 0.4060(4) 0.9857(3) 0.9385(2) 0.0209(11) Uani 1 1 d . . .
H16 H 0.4808 0.9911 0.9222 0.025 Uiso 1 1 calc R . .
C17 C 0.3415(7) 1.0576(4) 0.9160(3) 0.0439(19) Uani 1 1 d . . .
H17A H 0.2688 1.0582 0.9331 0.053 Uiso 1 1 calc R . .
H17B H 0.3345 1.0530 0.8751 0.053 Uiso 1 1 calc R . .
H17C H 0.3798 1.1077 0.9253 0.053 Uiso 1 1 calc R . .
C18 C 0.3606(6) 0.9075(4) 0.9151(3) 0.0353(16) Uani 1 1 d . . .
H18A H 0.4103 0.8631 0.9242 0.042 Uiso 1 1 calc R . .
H18B H 0.3532 0.9120 0.8743 0.042 Uiso 1 1 calc R . .
H18C H 0.2890 0.8969 0.9318 0.042 Uiso 1 1 calc R . .
C19 C 0.7524(5) 1.2362(3) 0.9972(3) 0.0360(16) Uani 1 1 d . . .
H19A H 0.6856 1.2433 0.9752 0.043 Uiso 1 1 calc R . .
H19B H 0.7995 1.2834 0.9924 0.043 Uiso 1 1 calc R . .
H19C H 0.7337 1.2301 1.0370 0.043 Uiso 1 1 calc R . .
C20 C 0.9203(5) 1.1649(4) 0.9971(3) 0.0348(16) Uani 1 1 d . . .
H20A H 0.9492 1.2206 0.9950 0.042 Uiso 1 1 calc R . .
H20B H 0.9650 1.1306 0.9720 0.042 Uiso 1 1 calc R . .
C21 C 0.9300(5) 1.1342(4) 1.0568(3) 0.0347(16) Uani 1 1 d . . .
H21A H 1.0073 1.1344 1.0688 0.042 Uiso 1 1 calc R . .
H21B H 0.8882 1.1694 1.0826 0.042 Uiso 1 1 calc R . .
C22 C 0.9044(5) 1.0159(4) 1.1091(3) 0.0373(16) Uani 1 1 d . . .
H22C H 0.9664 1.0412 1.1282 0.045 Uiso 1 1 calc R . .
H22B H 0.9200 0.9586 1.1028 0.045 Uiso 1 1 calc R . .
H22A H 0.8390 1.0213 1.1324 0.045 Uiso 1 1 calc R . .
C23 C 0.8499(5) 0.8069(3) 1.0176(3) 0.0316(13) Uani 1 1 d . . .
H23A H 0.8584 0.8266 1.0561 0.038 Uiso 1 1 calc R . .
H23B H 0.9071 0.7673 1.0094 0.038 Uiso 1 1 calc R . .
H23C H 0.7783 0.7814 1.0135 0.038 Uiso 1 1 calc R . .
C24 C 0.9686(5) 0.8875(4) 0.9611(4) 0.045(2) Uani 1 1 d . . .
H24A H 1.0073 0.9195 0.9900 0.054 Uiso 1 1 calc R . .
H24B H 1.0070 0.8353 0.9571 0.054 Uiso 1 1 calc R . .
C25 C 0.9722(6) 0.9296(4) 0.9089(3) 0.0393(17) Uani 1 1 d . . .
H25B H 0.9393 0.8959 0.8791 0.047 Uiso 1 1 calc R . .
H25A H 1.0490 0.9405 0.8985 0.047 Uiso 1 1 calc R . .
C26 C 0.9317(6) 1.0546(4) 0.8660(4) 0.050(2) Uani 1 1 d . . .
H26A H 0.8752 1.0444 0.8378 0.060 Uiso 1 1 calc R . .
H26B H 1.0035 1.0429 0.8499 0.060 Uiso 1 1 calc R . .
H26C H 0.9288 1.1113 0.8777 0.060 Uiso 1 1 calc R . .
C27 C 0.6522(7) 0.8174(4) 0.8994(3) 0.0382(17) Uani 1 1 d . . .
H27A H 0.7277 0.8005 0.9060 0.046 Uiso 1 1 calc R . .
H27B H 0.6249 0.7921 0.8650 0.046 Uiso 1 1 calc R . .
H27C H 0.6068 0.8008 0.9313 0.046 Uiso 1 1 calc R . .
C28 C 0.6681(6) 0.9290(5) 0.8369(3) 0.0412(17) Uani 1 1 d . . .
H28A H 0.6325 0.8916 0.8102 0.049 Uiso 1 1 calc R . .
H28B H 0.7474 0.9291 0.8292 0.049 Uiso 1 1 calc R . .
C29 C 0.6233(6) 1.0115(5) 0.8301(2) 0.0404(16) Uani 1 1 d . . .
H29A H 0.6426 1.0325 0.7925 0.048 Uiso 1 1 calc R . .
H29B H 0.5428 1.0097 0.8329 0.048 Uiso 1 1 calc R . .
C30 C 0.6323(7) 1.1454(5) 0.8650(4) 0.057(2) Uani 1 1 d . . .
H30A H 0.5650 1.1549 0.8861 0.068 Uiso 1 1 calc R . .
H30B H 0.6191 1.1555 0.8250 0.068 Uiso 1 1 calc R . .
H30C H 0.6894 1.1819 0.8785 0.068 Uiso 1 1 calc R . .
C31 C 1.0474(14) 1.1660(10) 1.2333(8) 0.063(4) Uiso 0.60 1 d P A 1
H31A H 1.1071 1.1909 1.2544 0.075 Uiso 0.60 1 calc PR A 1
H31B H 0.9775 1.1867 1.2471 0.075 Uiso 0.60 1 calc PR A 1
H31C H 1.0551 1.1791 1.1933 0.075 Uiso 0.60 1 calc PR A 1
O8 O 1.0507(11) 1.0873(9) 1.2399(6) 0.070(3) Uiso 0.60 1 d P A 1
C32 C 1.1455(14) 1.0530(11) 1.2214(8) 0.058(4) Uiso 0.60 1 d P A 1
H32A H 1.2072 1.0775 1.2420 0.070 Uiso 0.60 1 calc PR A 1
H32B H 1.1548 1.0661 1.1811 0.070 Uiso 0.60 1 calc PR A 1
C33 C 1.1510(16) 0.9656(13) 1.2280(9) 0.064(4) Uiso 0.60 1 d P A 1
H33B H 1.2202 0.9462 1.2114 0.076 Uiso 0.60 1 calc PR A 1
H33A H 1.1529 0.9529 1.2686 0.076 Uiso 0.60 1 calc PR A 1
O9 O 1.0673(17) 0.9243(13) 1.2043(9) 0.107(6) Uiso 0.60 1 d P A 1
C34 C 1.066(2) 0.8417(15) 1.2074(12) 0.109(8) Uiso 0.60 1 d P A 1
H34A H 1.1326 0.8200 1.1904 0.131 Uiso 0.60 1 calc PR A 1
H34B H 1.0023 0.8209 1.1872 0.131 Uiso 0.60 1 calc PR A 1
H34C H 1.0620 0.8250 1.2468 0.131 Uiso 0.60 1 calc PR A 1
C35 C 1.101(3) 0.838(2) 1.2625(19) 0.121(12) Uiso 0.40 1 d P B 2
H35A H 1.0354 0.8225 1.2418 0.145 Uiso 0.40 1 calc PR B 2
H35B H 1.0955 0.8189 1.3014 0.145 Uiso 0.40 1 calc PR B 2
H35C H 1.1651 0.8126 1.2447 0.145 Uiso 0.40 1 calc PR B 2
O10 O 1.1117(19) 0.9103(15) 1.2619(10) 0.096(6) Uiso 0.40 1 d P B 2
C36 C 1.117(4) 0.933(3) 1.2062(19) 0.097(12) Uiso 0.40 1 d P B 2
H36B H 1.1739 0.9032 1.1852 0.117 Uiso 0.40 1 calc PR B 2
H36A H 1.0458 0.9277 1.1868 0.117 Uiso 0.40 1 calc PR B 2
C37 C 1.145(2) 1.011(3) 1.2160(14) 0.086(9) Uiso 0.40 1 d P B 2
H37B H 1.1810 1.0347 1.1828 0.103 Uiso 0.40 1 calc PR B 2
H37A H 1.1946 1.0149 1.2486 0.103 Uiso 0.40 1 calc PR B 2
O11 O 1.0444(18) 1.0521(14) 1.2275(10) 0.082(6) Uiso 0.40 1 d P B 2
C38 C 1.075(4) 1.126(3) 1.209(2) 0.133(15) Uiso 0.40 1 d P B 2
H38A H 1.1376 1.1455 1.2306 0.160 Uiso 0.40 1 calc PR B 2
H38B H 1.0142 1.1643 1.2132 0.160 Uiso 0.40 1 calc PR B 2
H38C H 1.0951 1.1229 1.1690 0.160 Uiso 0.40 1 calc PR B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 O7 2.823(5) . ?
Ba1 O6 2.829(4) . ?
Ba1 O4 2.830(4) . ?
Ba1 O3 2.850(4) . ?
Ba1 O2 2.900(5) . ?
Ba1 O5 2.918(4) . ?
Ba1 P1 3.3174(15) . ?
Ba1 P2 3.3427(15) . ?
Ba1 Si3 3.6921(15) . ?
Si1 O1 1.657(4) . ?
Si1 C1 1.897(7) . ?
Si1 C4 1.899(6) . ?
Si1 P1 2.191(2) . ?
Si2 O1 1.659(4) . ?
Si2 C10 1.899(6) . ?
Si2 C7 1.911(6) . ?
Si2 P2 2.192(2) . ?
Si3 C13 1.928(6) . ?
Si3 C16 1.945(5) . ?
Si3 P2 2.2355(19) . ?
Si3 P1 2.2416(19) . ?
O2 C22 1.374(8) . ?
O2 C21 1.438(7) . ?
O3 C20 1.434(8) . ?
O3 C19 1.455(7) . ?
O4 C23 1.426(7) . ?
O4 C24 1.438(7) . ?
O5 C26 1.418(8) . ?
O5 C25 1.432(8) . ?
O6 C27 1.421(8) . ?
O6 C28 1.441(8) . ?
O7 C30 1.414(9) . ?
O7 C29 1.439(9) . ?
C1 C3 1.521(10) . ?
C1 C2 1.530(9) . ?
C4 C5 1.516(10) . ?
C4 C6 1.533(8) . ?
C7 C9 1.522(10) . ?
C7 C8 1.539(9) . ?
C10 C12 1.518(10) . ?
C10 C11 1.520(8) . ?
C13 C15 1.509(8) . ?
C13 C14 1.525(8) . ?
C16 C18 1.516(8) . ?
C16 C17 1.527(8) . ?
C20 C21 1.516(10) . ?
C24 C25 1.427(11) . ?
C28 C29 1.484(11) . ?
C31 O8 1.31(2) . ?
O8 C32 1.37(2) . ?
C32 C33 1.46(2) . ?
C33 O9 1.36(3) . ?
O9 C34 1.37(3) . ?
C35 O10 1.21(4) . ?
O10 C36 1.38(5) . ?
C36 C37 1.36(6) . ?
C37 O11 1.43(4) . ?
O11 C38 1.36(5) . ?

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
O7 Ba1 O6 57.93(14) . . ?
O7 Ba1 O4 112.74(15) . . ?
O6 Ba1 O4 72.07(14) . . ?
O7 Ba1 O3 75.77(15) . . ?
O6 Ba1 O3 131.12(15) . . ?
O4 Ba1 O3 117.92(12) . . ?
O7 Ba1 O2 130.42(14) . . ?
O6 Ba1 O2 147.32(14) . . ?
O4 Ba1 O2 76.56(13) . . ?
O3 Ba1 O2 58.74(14) . . ?
O7 Ba1 O5 71.21(14) . . ?
O6 Ba1 O5 80.04(13) . . ?
O4 Ba1 O5 57.62(13) . . ?
O3 Ba1 O5 70.41(13) . . ?
O2 Ba1 O5 75.60(13) . . ?
O7 Ba1 P1 116.17(10) . . ?
O6 Ba1 P1 73.75(10) . . ?
O4 Ba1 P1 85.56(9) . . ?
O3 Ba1 P1 148.55(10) . . ?
O2 Ba1 P1 113.01(10) . . ?
O5 Ba1 P1 140.08(10) . . ?
O7 Ba1 P2 91.29(11) . . ?
O6 Ba1 P2 110.80(10) . . ?
O4 Ba1 P2 150.74(10) . . ?
O3 Ba1 P2 83.01(9) . . ?
O2 Ba1 P2 101.00(10) . . ?
O5 Ba1 P2 150.87(10) . . ?
P1 Ba1 P2 68.34(4) . . ?
O7 Ba1 Si3 92.95(11) . . ?
O6 Ba1 Si3 80.84(10) . . ?
O4 Ba1 Si3 121.64(8) . . ?
O3 Ba1 Si3 118.89(9) . . ?
O2 Ba1 Si3 124.61(10) . . ?
O5 Ba1 Si3 159.76(9) . . ?
P1 Ba1 Si3 36.81(3) . . ?
P2 Ba1 Si3 36.63(3) . . ?
O1 Si1 C1 105.0(2) . . ?
O1 Si1 C4 103.9(2) . . ?
C1 Si1 C4 110.7(3) . . ?
O1 Si1 P1 115.77(15) . . ?
C1 Si1 P1 112.9(2) . . ?
C4 Si1 P1 108.2(2) . . ?
O1 Si2 C10 104.2(2) . . ?
O1 Si2 C7 104.3(2) . . ?
C10 Si2 C7 110.5(3) . . ?
O1 Si2 P2 116.15(15) . . ?
C10 Si2 P2 113.7(2) . . ?
C7 Si2 P2 107.6(2) . . ?
C13 Si3 C16 110.8(2) . . ?
C13 Si3 P2 112.64(17) . . ?
C16 Si3 P2 102.79(19) . . ?
C13 Si3 P1 111.15(17) . . ?
C16 Si3 P1 105.52(18) . . ?
P2 Si3 P1 113.35(8) . . ?
C13 Si3 Ba1 166.43(18) . . ?
C16 Si3 Ba1 82.72(16) . . ?
P2 Si3 Ba1 63.15(5) . . ?
P1 Si3 Ba1 62.47(5) . . ?
Si1 P1 Si3 98.09(8) . . ?
Si1 P1 Ba1 100.91(6) . . ?
Si3 P1 Ba1 80.72(5) . . ?
Si2 P2 Si3 99.05(8) . . ?
Si2 P2 Ba1 99.19(6) . . ?
Si3 P2 Ba1 80.22(5) . . ?
Si1 O1 Si2 138.9(2) . . ?
C22 O2 C21 112.8(5) . . ?
C22 O2 Ba1 123.3(4) . . ?
C21 O2 Ba1 119.6(4) . . ?
C20 O3 C19 110.6(5) . . ?
C20 O3 Ba1 112.4(3) . . ?
C19 O3 Ba1 123.2(3) . . ?
C23 O4 C24 113.2(5) . . ?
C23 O4 Ba1 123.1(3) . . ?
C24 O4 Ba1 116.9(3) . . ?
C26 O5 C25 111.9(5) . . ?
C26 O5 Ba1 124.0(4) . . ?
C25 O5 Ba1 118.0(3) . . ?
C27 O6 C28 112.6(5) . . ?
C27 O6 Ba1 121.8(4) . . ?
C28 O6 Ba1 117.2(4) . . ?
C30 O7 C29 112.5(6) . . ?
C30 O7 Ba1 120.0(5) . . ?
C29 O7 Ba1 121.1(4) . . ?
C3 C1 C2 108.4(5) . . ?
C3 C1 Si1 114.9(5) . . ?
C2 C1 Si1 114.9(5) . . ?
C5 C4 C6 110.8(6) . . ?
C5 C4 Si1 115.8(5) . . ?
C6 C4 Si1 115.2(4) . . ?
C9 C7 C8 111.3(5) . . ?
C9 C7 Si2 116.1(5) . . ?
C8 C7 Si2 112.9(5) . . ?
C12 C10 C11 108.9(5) . . ?
C12 C10 Si2 114.2(5) . . ?
C11 C10 Si2 115.5(4) . . ?
C15 C13 C14 110.3(5) . . ?
C15 C13 Si3 115.8(4) . . ?
C14 C13 Si3 114.8(4) . . ?
C18 C16 C17 110.4(5) . . ?
C18 C16 Si3 114.0(4) . . ?
C17 C16 Si3 114.5(4) . . ?
O3 C20 C21 111.6(5) . . ?
O2 C21 C20 108.0(5) . . ?
C25 C24 O4 112.1(6) . . ?
C24 C25 O5 110.1(6) . . ?
O6 C28 C29 108.6(6) . . ?
O7 C29 C28 110.5(6) . . ?
C31 O8 C32 113.6(16) . . ?
O8 C32 C33 114.7(17) . . ?
O9 C33 C32 114.8(19) . . ?
C33 O9 C34 119(2) . . ?
C35 O10 C36 107(3) . . ?
C37 C36 O10 96(4) . . ?
C36 C37 O11 106(3) . . ?
C38 O11 C37 97(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O7 Ba1 Si3 C13 -163.2(7) . . . . ?
O6 Ba1 Si3 C13 139.9(7) . . . . ?
O4 Ba1 Si3 C13 77.7(7) . . . . ?
O3 Ba1 Si3 C13 -87.9(7) . . . . ?
O2 Ba1 Si3 C13 -17.7(7) . . . . ?
O5 Ba1 Si3 C13 159.2(7) . . . . ?
P1 Ba1 Si3 C13 64.8(7) . . . . ?
P2 Ba1 Si3 C13 -75.0(7) . . . . ?
O7 Ba1 Si3 C16 20.2(2) . . . . ?
O6 Ba1 Si3 C16 -36.7(2) . . . . ?
O4 Ba1 Si3 C16 -98.9(2) . . . . ?
O3 Ba1 Si3 C16 95.5(2) . . . . ?
O2 Ba1 Si3 C16 165.7(2) . . . . ?
O5 Ba1 Si3 C16 -17.4(3) . . . . ?
P1 Ba1 Si3 C16 -111.76(19) . . . . ?
P2 Ba1 Si3 C16 108.35(19) . . . . ?
O7 Ba1 Si3 P2 -88.19(12) . . . . ?
O6 Ba1 Si3 P2 -145.04(11) . . . . ?
O4 Ba1 Si3 P2 152.71(13) . . . . ?
O3 Ba1 Si3 P2 -12.83(15) . . . . ?
O2 Ba1 Si3 P2 57.34(12) . . . . ?
O5 Ba1 Si3 P2 -125.7(3) . . . . ?
P1 Ba1 Si3 P2 139.89(8) . . . . ?
O7 Ba1 Si3 P1 131.92(12) . . . . ?
O6 Ba1 Si3 P1 75.06(11) . . . . ?
O4 Ba1 Si3 P1 12.81(14) . . . . ?
O3 Ba1 Si3 P1 -152.72(14) . . . . ?
O2 Ba1 Si3 P1 -82.56(12) . . . . ?
O5 Ba1 Si3 P1 94.4(3) . . . . ?
P2 Ba1 Si3 P1 -139.89(8) . . . . ?
O1 Si1 P1 Si3 -41.91(17) . . . . ?
C1 Si1 P1 Si3 79.2(2) . . . . ?
C4 Si1 P1 Si3 -158.0(2) . . . . ?
O1 Si1 P1 Ba1 40.13(17) . . . . ?
C1 Si1 P1 Ba1 161.2(2) . . . . ?
C4 Si1 P1 Ba1 -75.9(2) . . . . ?
C13 Si3 P1 Si1 -67.02(19) . . . . ?
C16 Si3 P1 Si1 172.78(18) . . . . ?
P2 Si3 P1 Si1 61.06(10) . . . . ?
Ba1 Si3 P1 Si1 99.82(7) . . . . ?
C13 Si3 P1 Ba1 -166.84(19) . . . . ?
C16 Si3 P1 Ba1 72.96(18) . . . . ?
P2 Si3 P1 Ba1 -38.76(7) . . . . ?
O7 Ba1 P1 Si1 -152.43(13) . . . . ?
O6 Ba1 P1 Si1 166.99(12) . . . . ?
O4 Ba1 P1 Si1 94.38(12) . . . . ?
O3 Ba1 P1 Si1 -46.3(2) . . . . ?
O2 Ba1 P1 Si1 21.02(12) . . . . ?
O5 Ba1 P1 Si1 115.98(14) . . . . ?
P2 Ba1 P1 Si1 -72.10(7) . . . . ?
Si3 Ba1 P1 Si1 -96.53(8) . . . . ?
O7 Ba1 P1 Si3 -55.89(13) . . . . ?
O6 Ba1 P1 Si3 -96.48(11) . . . . ?
O4 Ba1 P1 Si3 -169.08(11) . . . . ?
O3 Ba1 P1 Si3 50.3(2) . . . . ?
O2 Ba1 P1 Si3 117.55(11) . . . . ?
O5 Ba1 P1 Si3 -147.49(14) . . . . ?
P2 Ba1 P1 Si3 24.43(5) . . . . ?
O1 Si2 P2 Si3 37.96(18) . . . . ?
C10 Si2 P2 Si3 -83.0(2) . . . . ?
C7 Si2 P2 Si3 154.4(2) . . . . ?
O1 Si2 P2 Ba1 -43.50(17) . . . . ?
C10 Si2 P2 Ba1 -164.4(2) . . . . ?
C7 Si2 P2 Ba1 72.9(2) . . . . ?
C13 Si3 P2 Si2 67.9(2) . . . . ?
C16 Si3 P2 Si2 -172.75(18) . . . . ?
P1 Si3 P2 Si2 -59.37(10) . . . . ?
Ba1 Si3 P2 Si2 -97.85(7) . . . . ?
C13 Si3 P2 Ba1 165.78(19) . . . . ?
C16 Si3 P2 Ba1 -74.90(17) . . . . ?
P1 Si3 P2 Ba1 38.48(7) . . . . ?
O7 Ba1 P2 Si2 -169.10(11) . . . . ?
O6 Ba1 P2 Si2 134.92(12) . . . . ?
O4 Ba1 P2 Si2 44.7(2) . . . . ?
O3 Ba1 P2 Si2 -93.60(13) . . . . ?
O2 Ba1 P2 Si2 -37.42(11) . . . . ?
O5 Ba1 P2 Si2 -117.53(19) . . . . ?
P1 Ba1 P2 Si2 73.15(6) . . . . ?
Si3 Ba1 P2 Si2 97.69(8) . . . . ?
O7 Ba1 P2 Si3 93.21(11) . . . . ?
O6 Ba1 P2 Si3 37.23(12) . . . . ?
O4 Ba1 P2 Si3 -53.0(2) . . . . ?
O3 Ba1 P2 Si3 168.71(13) . . . . ?
O2 Ba1 P2 Si3 -135.11(11) . . . . ?
O5 Ba1 P2 Si3 144.78(18) . . . . ?
P1 Ba1 P2 Si3 -24.54(5) . . . . ?
C1 Si1 O1 Si2 -91.0(4) . . . . ?
C4 Si1 O1 Si2 152.7(4) . . . . ?
P1 Si1 O1 Si2 34.2(4) . . . . ?
C10 Si2 O1 Si1 94.2(4) . . . . ?
C7 Si2 O1 Si1 -149.9(4) . . . . ?
P2 Si2 O1 Si1 -31.7(4) . . . . ?
O7 Ba1 O2 C22 -176.2(4) . . . . ?
O6 Ba1 O2 C22 -84.2(5) . . . . ?
O4 Ba1 O2 C22 -67.7(5) . . . . ?
O3 Ba1 O2 C22 157.2(5) . . . . ?
O5 Ba1 O2 C22 -127.2(5) . . . . ?
P1 Ba1 O2 C22 11.5(5) . . . . ?
P2 Ba1 O2 C22 82.5(5) . . . . ?
Si3 Ba1 O2 C22 51.7(5) . . . . ?
O7 Ba1 O2 C21 28.7(5) . . . . ?
O6 Ba1 O2 C21 120.7(4) . . . . ?
O4 Ba1 O2 C21 137.2(4) . . . . ?
O3 Ba1 O2 C21 2.1(4) . . . . ?
O5 Ba1 O2 C21 77.7(4) . . . . ?
P1 Ba1 O2 C21 -143.6(4) . . . . ?
P2 Ba1 O2 C21 -72.6(4) . . . . ?
Si3 Ba1 O2 C21 -103.4(4) . . . . ?
O7 Ba1 O3 C20 -130.8(4) . . . . ?
O6 Ba1 O3 C20 -112.3(4) . . . . ?
O4 Ba1 O3 C20 -22.3(5) . . . . ?
O2 Ba1 O3 C20 28.7(4) . . . . ?
O5 Ba1 O3 C20 -56.0(4) . . . . ?
P1 Ba1 O3 C20 112.0(4) . . . . ?
P2 Ba1 O3 C20 136.1(4) . . . . ?
Si3 Ba1 O3 C20 143.8(4) . . . . ?
O7 Ba1 O3 C19 93.0(5) . . . . ?
O6 Ba1 O3 C19 111.4(5) . . . . ?
O4 Ba1 O3 C19 -158.6(5) . . . . ?
O2 Ba1 O3 C19 -107.6(5) . . . . ?
O5 Ba1 O3 C19 167.7(5) . . . . ?
P1 Ba1 O3 C19 -24.2(6) . . . . ?
P2 Ba1 O3 C19 -0.2(5) . . . . ?
Si3 Ba1 O3 C19 7.5(5) . . . . ?
O7 Ba1 O4 C23 -142.9(4) . . . . ?
O6 Ba1 O4 C23 -100.6(4) . . . . ?
O3 Ba1 O4 C23 131.7(4) . . . . ?
O2 Ba1 O4 C23 88.6(4) . . . . ?
O5 Ba1 O4 C23 169.9(5) . . . . ?
P1 Ba1 O4 C23 -26.3(4) . . . . ?
P2 Ba1 O4 C23 0.1(5) . . . . ?
Si3 Ba1 O4 C23 -34.0(5) . . . . ?
O7 Ba1 O4 C24 68.0(5) . . . . ?
O6 Ba1 O4 C24 110.2(5) . . . . ?
O3 Ba1 O4 C24 -17.4(5) . . . . ?
O2 Ba1 O4 C24 -60.5(5) . . . . ?
O5 Ba1 O4 C24 20.8(5) . . . . ?
P1 Ba1 O4 C24 -175.4(5) . . . . ?
P2 Ba1 O4 C24 -149.1(4) . . . . ?
Si3 Ba1 O4 C24 176.9(5) . . . . ?
O7 Ba1 O5 C26 24.9(5) . . . . ?
O6 Ba1 O5 C26 84.2(5) . . . . ?
O4 Ba1 O5 C26 159.2(6) . . . . ?
O3 Ba1 O5 C26 -56.3(5) . . . . ?
O2 Ba1 O5 C26 -117.7(6) . . . . ?
P1 Ba1 O5 C26 133.5(5) . . . . ?
P2 Ba1 O5 C26 -31.0(6) . . . . ?
Si3 Ba1 O5 C26 64.9(7) . . . . ?
O7 Ba1 O5 C25 -125.4(5) . . . . ?
O6 Ba1 O5 C25 -66.1(5) . . . . ?
O4 Ba1 O5 C25 8.9(4) . . . . ?
O3 Ba1 O5 C25 153.5(5) . . . . ?
O2 Ba1 O5 C25 92.0(5) . . . . ?
P1 Ba1 O5 C25 -16.8(5) . . . . ?
P2 Ba1 O5 C25 178.8(4) . . . . ?
Si3 Ba1 O5 C25 -85.4(5) . . . . ?
O7 Ba1 O6 C27 170.8(5) . . . . ?
O4 Ba1 O6 C27 37.8(5) . . . . ?
O3 Ba1 O6 C27 149.6(5) . . . . ?
O2 Ba1 O6 C27 54.7(6) . . . . ?
O5 Ba1 O6 C27 96.8(5) . . . . ?
P1 Ba1 O6 C27 -52.8(5) . . . . ?
P2 Ba1 O6 C27 -111.3(5) . . . . ?
Si3 Ba1 O6 C27 -89.8(5) . . . . ?
O7 Ba1 O6 C28 25.2(4) . . . . ?
O4 Ba1 O6 C28 -107.8(5) . . . . ?
O3 Ba1 O6 C28 4.0(5) . . . . ?
O2 Ba1 O6 C28 -90.9(5) . . . . ?
O5 Ba1 O6 C28 -48.8(5) . . . . ?
P1 Ba1 O6 C28 161.6(5) . . . . ?
P2 Ba1 O6 C28 103.1(4) . . . . ?
Si3 Ba1 O6 C28 124.5(5) . . . . ?
O6 Ba1 O7 C30 154.9(6) . . . . ?
O4 Ba1 O7 C30 -156.1(5) . . . . ?
O3 Ba1 O7 C30 -41.4(5) . . . . ?
O2 Ba1 O7 C30 -64.6(6) . . . . ?
O5 Ba1 O7 C30 -115.2(5) . . . . ?
P1 Ba1 O7 C30 107.4(5) . . . . ?
P2 Ba1 O7 C30 41.0(5) . . . . ?
Si3 Ba1 O7 C30 77.6(5) . . . . ?
O6 Ba1 O7 C29 5.2(4) . . . . ?
O4 Ba1 O7 C29 54.2(5) . . . . ?
O3 Ba1 O7 C29 168.8(5) . . . . ?
O2 Ba1 O7 C29 145.6(4) . . . . ?
O5 Ba1 O7 C29 95.0(5) . . . . ?
P1 Ba1 O7 C29 -42.3(5) . . . . ?
P2 Ba1 O7 C29 -108.7(5) . . . . ?
Si3 Ba1 O7 C29 -72.1(5) . . . . ?
O1 Si1 C1 C3 -55.2(6) . . . . ?
C4 Si1 C1 C3 56.4(6) . . . . ?
P1 Si1 C1 C3 177.8(5) . . . . ?
O1 Si1 C1 C2 178.0(4) . . . . ?
C4 Si1 C1 C2 -70.4(5) . . . . ?
P1 Si1 C1 C2 51.0(5) . . . . ?
O1 Si1 C4 C5 42.4(6) . . . . ?
C1 Si1 C4 C5 -69.9(6) . . . . ?
P1 Si1 C4 C5 165.9(5) . . . . ?
O1 Si1 C4 C6 173.9(5) . . . . ?
C1 Si1 C4 C6 61.7(6) . . . . ?
P1 Si1 C4 C6 -62.5(5) . . . . ?
O1 Si2 C7 C9 -42.1(5) . . . . ?
C10 Si2 C7 C9 69.3(6) . . . . ?
P2 Si2 C7 C9 -166.0(5) . . . . ?
O1 Si2 C7 C8 -172.3(5) . . . . ?
C10 Si2 C7 C8 -60.8(6) . . . . ?
P2 Si2 C7 C8 63.8(5) . . . . ?
O1 Si2 C10 C12 61.7(5) . . . . ?
C7 Si2 C10 C12 -49.8(5) . . . . ?
P2 Si2 C10 C12 -170.9(4) . . . . ?
O1 Si2 C10 C11 -170.9(5) . . . . ?
C7 Si2 C10 C11 77.6(6) . . . . ?
P2 Si2 C10 C11 -43.5(6) . . . . ?
C16 Si3 C13 C15 -60.2(6) . . . . ?
P2 Si3 C13 C15 54.4(6) . . . . ?
P1 Si3 C13 C15 -177.2(5) . . . . ?
Ba1 Si3 C13 C15 123.4(7) . . . . ?
C16 Si3 C13 C14 70.2(5) . . . . ?
P2 Si3 C13 C14 -175.3(4) . . . . ?
P1 Si3 C13 C14 -46.9(5) . . . . ?
Ba1 Si3 C13 C14 -106.2(7) . . . . ?
C13 Si3 C16 C18 -63.2(5) . . . . ?
P2 Si3 C16 C18 176.3(4) . . . . ?
P1 Si3 C16 C18 57.2(5) . . . . ?
Ba1 Si3 C16 C18 116.0(5) . . . . ?
C13 Si3 C16 C17 65.3(5) . . . . ?
P2 Si3 C16 C17 -55.3(5) . . . . ?
P1 Si3 C16 C17 -174.3(5) . . . . ?
Ba1 Si3 C16 C17 -115.6(5) . . . . ?
C19 O3 C20 C21 82.6(6) . . . . ?
Ba1 O3 C20 C21 -59.2(5) . . . . ?
C22 O2 C21 C20 172.4(5) . . . . ?
Ba1 O2 C21 C20 -30.0(6) . . . . ?
O3 C20 C21 O2 58.9(6) . . . . ?
C23 O4 C24 C25 157.2(6) . . . . ?
Ba1 O4 C24 C25 -50.7(7) . . . . ?
O4 C24 C25 O5 56.9(8) . . . . ?
C26 O5 C25 C24 169.3(6) . . . . ?
Ba1 O5 C25 C24 -37.0(7) . . . . ?
C27 O6 C28 C29 159.3(6) . . . . ?
Ba1 O6 C28 C29 -52.0(7) . . . . ?
C30 O7 C29 C28 175.3(6) . . . . ?
Ba1 O7 C29 C28 -32.9(7) . . . . ?
O6 C28 C29 O7 53.8(8) . . . . ?
C31 O8 C32 C33 -179.8(18) . . . . ?
O8 C32 C33 O9 55(3) . . . . ?
C32 C33 O9 C34 179(2) . . . . ?
C35 O10 C36 C37 -171(3) . . . . ?
O10 C36 C37 O11 -83(4) . . . . ?
C36 C37 O11 C38 -151(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.72
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.905
_refine_diff_density_min         -1.648
_refine_diff_density_rms         0.330
_database_code_depnum_ccdc_archive 'CCDC 966216'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_kr-17a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H84 O2 P4 Si6'
_chemical_formula_sum            'C36 H84 O2 P4 Si6'
_chemical_formula_weight         841.45

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'
Si Si 0.0817 0.0704 '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   P21/n

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

_cell_length_a                   13.6209(10)
_cell_length_b                   25.4353(12)
_cell_length_c                   14.4570(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.199(5)
_cell_angle_gamma                90.00
_cell_volume                     4913.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6799
_cell_measurement_theta_min      1.60
_cell_measurement_theta_max      23.00

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1840
_exptl_absorpt_coefficient_mu    0.328
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.9000
_exptl_absorpt_correction_T_max  0.9842
_exptl_absorpt_process_details   
;
(a) W. R. Busing and H. A. Levy, Acta Crystallogr. 1957, 10, 180-182. 
(b) P. Coppens, L. Leiserowitz and D. Rabinovich, Acta Crystallogr. 1965, 18, 1035-1038. 
;
_exptl_special_details           
;

;

_diffrn_ambient_temperature      100(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  IPDS
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            57887
_diffrn_reflns_av_R_equivalents  0.1344
_diffrn_reflns_av_sigmaI/netI    0.1581
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         26.73
_reflns_number_total             10374
_reflns_number_gt                5488
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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 > 2σ(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)+(0.0242P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10374
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0710
_refine_ls_wR_factor_gt          0.0654
_refine_ls_goodness_of_fit_ref   0.604
_refine_ls_restrained_S_all      0.604
_refine_ls_shift/su_max          0.008
_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
C34 C 0.42188(18) 0.12124(10) 0.44359(16) 0.0219(6) Uani 1 1 d . . .
H34 H 0.4812 0.1370 0.4863 0.026 Uiso 1 1 calc R . .
C16 C 0.17642(18) -0.01190(10) 0.61028(17) 0.0198(5) Uani 1 1 d . . .
H16 H 0.1704 0.0087 0.5505 0.024 Uiso 1 1 calc R . .
C12 C 0.1365(2) 0.27364(11) 0.9759(2) 0.0328(7) Uani 1 1 d . . .
H12A H 0.0722 0.2557 0.9555 0.049 Uiso 1 1 calc R . .
H12B H 0.1285 0.3112 0.9609 0.049 Uiso 1 1 calc R . .
H12C H 0.1587 0.2692 1.0441 0.049 Uiso 1 1 calc R . .
C25 C 0.41449(19) 0.26403(10) 0.60082(18) 0.0243(6) Uani 1 1 d . . .
H25 H 0.4687 0.2413 0.5846 0.029 Uiso 1 1 calc R . .
C11 C 0.3163(2) 0.27750(11) 0.95439(19) 0.0304(7) Uani 1 1 d . . .
H11A H 0.3650 0.2623 0.9202 0.046 Uiso 1 1 calc R . .
H11B H 0.3401 0.2729 1.0224 0.046 Uiso 1 1 calc R . .
H11C H 0.3084 0.3151 0.9398 0.046 Uiso 1 1 calc R . .
C5 C -0.05016(19) 0.07518(10) 0.96014(17) 0.0248(6) Uani 1 1 d . . .
H5A H -0.0102 0.1012 1.0011 0.037 Uiso 1 1 calc R . .
H5B H -0.0674 0.0461 0.9985 0.037 Uiso 1 1 calc R . .
H5C H -0.1116 0.0917 0.9261 0.037 Uiso 1 1 calc R . .
C33 C 0.2084(2) 0.03967(11) 0.39144(18) 0.0272(6) Uani 1 1 d . . .
H33A H 0.2418 0.0129 0.4353 0.041 Uiso 1 1 calc R . .
H33B H 0.2478 0.0462 0.3427 0.041 Uiso 1 1 calc R . .
H33C H 0.1415 0.0273 0.3618 0.041 Uiso 1 1 calc R . .
C26 C 0.3664(2) 0.29122(11) 0.50797(19) 0.0312(7) Uani 1 1 d . . .
H26A H 0.3332 0.2649 0.4631 0.047 Uiso 1 1 calc R . .
H26B H 0.4183 0.3091 0.4814 0.047 Uiso 1 1 calc R . .
H26C H 0.3171 0.3170 0.5203 0.047 Uiso 1 1 calc R . .
C21 C 0.64208(19) 0.09833(11) 0.62919(19) 0.0271(6) Uani 1 1 d . . .
H21A H 0.5935 0.0760 0.5881 0.041 Uiso 1 1 calc R . .
H21B H 0.6828 0.0767 0.6782 0.041 Uiso 1 1 calc R . .
H21C H 0.6855 0.1156 0.5917 0.041 Uiso 1 1 calc R . .
C6 C -0.05208(19) 0.01321(10) 0.82582(18) 0.0249(6) Uani 1 1 d . . .
H6A H -0.0134 -0.0008 0.7808 0.037 Uiso 1 1 calc R . .
H6B H -0.1133 0.0298 0.7914 0.037 Uiso 1 1 calc R . .
H6C H -0.0697 -0.0155 0.8647 0.037 Uiso 1 1 calc R . .
C18 C 0.2283(2) -0.06369(10) 0.59261(19) 0.0298(6) Uani 1 1 d . . .
H18A H 0.2968 -0.0563 0.5845 0.045 Uiso 1 1 calc R . .
H18B H 0.1910 -0.0805 0.5355 0.045 Uiso 1 1 calc R . .
H18C H 0.2303 -0.0872 0.6466 0.045 Uiso 1 1 calc R . .
C8 C 0.3867(2) 0.15674(12) 1.08714(19) 0.0339(7) Uani 1 1 d . . .
H8A H 0.4100 0.1920 1.0746 0.051 Uiso 1 1 calc R . .
H8B H 0.4137 0.1311 1.0481 0.051 Uiso 1 1 calc R . .
H8C H 0.4098 0.1481 1.1539 0.051 Uiso 1 1 calc R . .
C36 C 0.4593(2) 0.06946(11) 0.40741(19) 0.0307(7) Uani 1 1 d . . .
H36A H 0.4775 0.0448 0.4601 0.046 Uiso 1 1 calc R . .
H36B H 0.5180 0.0765 0.3795 0.046 Uiso 1 1 calc R . .
H36C H 0.4061 0.0541 0.3596 0.046 Uiso 1 1 calc R . .
C14 C 0.39504(19) -0.04628(11) 0.80810(19) 0.0282(6) Uani 1 1 d . . .
H14A H 0.4481 -0.0262 0.7872 0.042 Uiso 1 1 calc R . .
H14B H 0.3716 -0.0742 0.7624 0.042 Uiso 1 1 calc R . .
H14C H 0.4213 -0.0620 0.8699 0.042 Uiso 1 1 calc R . .
C35 C 0.3933(2) 0.16009(11) 0.36145(18) 0.0310(7) Uani 1 1 d . . .
H35A H 0.3705 0.1931 0.3850 0.047 Uiso 1 1 calc R . .
H35B H 0.3394 0.1451 0.3140 0.047 Uiso 1 1 calc R . .
H35C H 0.4517 0.1669 0.3330 0.047 Uiso 1 1 calc R . .
C9 C 0.2357(2) 0.10012(12) 1.0836(2) 0.0391(7) Uani 1 1 d . . .
H9A H 0.1624 0.0992 1.0690 0.059 Uiso 1 1 calc R . .
H9B H 0.2594 0.0916 1.1503 0.059 Uiso 1 1 calc R . .
H9C H 0.2622 0.0743 1.0444 0.059 Uiso 1 1 calc R . .
C27 C 0.4685(2) 0.30402(11) 0.6728(2) 0.0385(7) Uani 1 1 d . . .
H27A H 0.4985 0.2857 0.7311 0.058 Uiso 1 1 calc R . .
H27B H 0.4203 0.3301 0.6864 0.058 Uiso 1 1 calc R . .
H27C H 0.5210 0.3217 0.6468 0.058 Uiso 1 1 calc R . .
C30 C 0.2104(2) 0.30437(10) 0.6900(2) 0.0328(7) Uani 1 1 d . . .
H30A H 0.2612 0.3061 0.7481 0.049 Uiso 1 1 calc R . .
H30B H 0.1459 0.3161 0.7029 0.049 Uiso 1 1 calc R . .
H30C H 0.2302 0.3272 0.6422 0.049 Uiso 1 1 calc R . .
P1 P 0.17584(5) 0.10565(2) 0.73262(4) 0.01607(14) Uani 1 1 d . . .
Si6 Si 0.32235(5) 0.11390(3) 0.51765(4) 0.01672(15) Uani 1 1 d . . .
P3 P 0.40288(5) 0.18404(3) 0.78257(4) 0.01753(14) Uani 1 1 d . . .
P4 P 0.38616(5) 0.05754(3) 0.63761(4) 0.01677(14) Uani 1 1 d . . .
Si4 Si 0.48581(5) 0.11365(3) 0.73798(5) 0.01735(15) Uani 1 1 d . . .
P2 P 0.30426(5) 0.13069(2) 0.84327(4) 0.01676(14) Uani 1 1 d . . .
Si2 Si 0.22006(5) 0.17654(3) 0.93810(5) 0.01745(15) Uani 1 1 d . . .
Si1 Si 0.05484(5) 0.11118(3) 0.82383(4) 0.01705(15) Uani 1 1 d . . .
Si3 Si 0.25622(5) 0.03008(3) 0.70519(5) 0.01673(15) Uani 1 1 d . . .
Si5 Si 0.32379(5) 0.21702(3) 0.64138(5) 0.01744(15) Uani 1 1 d . . .
O1 O 0.10490(12) 0.15360(6) 0.90619(11) 0.0198(4) Uani 1 1 d . . .
O2 O 0.30218(12) 0.17239(6) 0.55841(11) 0.0191(4) Uani 1 1 d . . .
C1 C -0.05705(18) 0.14310(10) 0.74596(17) 0.0199(5) Uani 1 1 d . . .
H1 H -0.1163 0.1359 0.7755 0.024 Uiso 1 1 calc R . .
C4 C 0.01060(18) 0.05398(9) 0.88906(16) 0.0191(5) Uani 1 1 d . . .
H4 H 0.0711 0.0358 0.9253 0.023 Uiso 1 1 calc R . .
C13 C 0.30703(18) -0.00925(10) 0.81576(17) 0.0212(6) Uani 1 1 d . . .
H13 H 0.3332 0.0168 0.8663 0.025 Uiso 1 1 calc R . .
C19 C 0.58602(18) 0.14041(10) 0.67576(17) 0.0209(6) Uani 1 1 d . . .
H19 H 0.5504 0.1631 0.6233 0.025 Uiso 1 1 calc R . .
C22 C 0.54340(18) 0.07706(10) 0.85004(17) 0.0226(6) Uani 1 1 d . . .
H22 H 0.4877 0.0568 0.8693 0.027 Uiso 1 1 calc R . .
C31 C 0.19905(18) 0.09108(10) 0.44581(17) 0.0209(6) Uani 1 1 d . . .
H31 H 0.1545 0.0832 0.4915 0.025 Uiso 1 1 calc R . .
C7 C 0.27185(18) 0.15519(10) 1.06326(17) 0.0224(6) Uani 1 1 d . . .
H7 H 0.2465 0.1803 1.1064 0.027 Uiso 1 1 calc R . .
C10 C 0.21513(18) 0.24971(9) 0.92433(17) 0.0206(6) Uani 1 1 d . . .
H10 H 0.1918 0.2571 0.8556 0.025 Uiso 1 1 calc R . .
C20 C 0.66071(19) 0.17640(11) 0.73919(18) 0.0287(6) Uani 1 1 d . . .
H20A H 0.6241 0.2032 0.7675 0.043 Uiso 1 1 calc R . .
H20B H 0.7040 0.1935 0.7014 0.043 Uiso 1 1 calc R . .
H20C H 0.7017 0.1555 0.7892 0.043 Uiso 1 1 calc R . .
C15 C 0.22328(19) -0.04023(10) 0.84997(18) 0.0261(6) Uani 1 1 d . . .
H15A H 0.1683 -0.0163 0.8556 0.039 Uiso 1 1 calc R . .
H15B H 0.2500 -0.0560 0.9116 0.039 Uiso 1 1 calc R . .
H15C H 0.1984 -0.0680 0.8045 0.039 Uiso 1 1 calc R . .
C2 C -0.0466(2) 0.20298(10) 0.74144(19) 0.0275(6) Uani 1 1 d . . .
H2A H -0.0321 0.2173 0.8056 0.041 Uiso 1 1 calc R . .
H2B H -0.1092 0.2181 0.7067 0.041 Uiso 1 1 calc R . .
H2C H 0.0082 0.2118 0.7091 0.041 Uiso 1 1 calc R . .
C3 C -0.08043(19) 0.11969(11) 0.64669(17) 0.0261(6) Uani 1 1 d . . .
H3A H -0.0870 0.0814 0.6509 0.039 Uiso 1 1 calc R . .
H3B H -0.0260 0.1281 0.6137 0.039 Uiso 1 1 calc R . .
H3C H -0.1432 0.1345 0.6119 0.039 Uiso 1 1 calc R . .
C23 C 0.5854(2) 0.11346(12) 0.93310(17) 0.0302(6) Uani 1 1 d . . .
H23A H 0.5342 0.1391 0.9417 0.045 Uiso 1 1 calc R . .
H23B H 0.6443 0.1320 0.9200 0.045 Uiso 1 1 calc R . .
H23C H 0.6046 0.0925 0.9907 0.045 Uiso 1 1 calc R . .
C32 C 0.1452(2) 0.13298(11) 0.37739(19) 0.0320(7) Uani 1 1 d . . .
H32A H 0.1390 0.1655 0.4121 0.048 Uiso 1 1 calc R . .
H32B H 0.0784 0.1202 0.3483 0.048 Uiso 1 1 calc R . .
H32C H 0.1839 0.1398 0.3282 0.048 Uiso 1 1 calc R . .
C17 C 0.06899(19) -0.02245(11) 0.62214(19) 0.0282(6) Uani 1 1 d . . .
H17A H 0.0368 0.0108 0.6330 0.042 Uiso 1 1 calc R . .
H17B H 0.0698 -0.0458 0.6761 0.042 Uiso 1 1 calc R . .
H17C H 0.0316 -0.0391 0.5649 0.042 Uiso 1 1 calc R . .
C28 C 0.20091(19) 0.24761(10) 0.65367(17) 0.0218(6) Uani 1 1 d . . .
H28 H 0.1756 0.2266 0.7026 0.026 Uiso 1 1 calc R . .
C24 C 0.6230(2) 0.03624(11) 0.83608(19) 0.0318(7) Uani 1 1 d . . .
H24A H 0.5952 0.0129 0.7835 0.048 Uiso 1 1 calc R . .
H24B H 0.6425 0.0154 0.8938 0.048 Uiso 1 1 calc R . .
H24C H 0.6819 0.0544 0.8221 0.048 Uiso 1 1 calc R . .
C29 C 0.1212(2) 0.24301(12) 0.56285(18) 0.0326(7) Uani 1 1 d . . .
H29A H 0.1164 0.2063 0.5416 0.049 Uiso 1 1 calc R . .
H29B H 0.1400 0.2653 0.5138 0.049 Uiso 1 1 calc R . .
H29C H 0.0563 0.2545 0.5753 0.049 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C34 C35 1.536(4) . ?
C34 C36 1.540(3) . ?
C34 Si6 1.893(2) . ?
C34 H34 1.0000 . ?
C16 C17 1.530(3) . ?
C16 C18 1.540(3) . ?
C16 Si3 1.904(3) . ?
C16 H16 1.0000 . ?
C12 C10 1.545(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C25 C26 1.539(4) . ?
C25 C27 1.536(4) . ?
C25 Si5 1.893(2) . ?
C25 H25 1.0000 . ?
C11 C10 1.535(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C5 C4 1.537(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C33 C31 1.544(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C21 C19 1.543(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C6 C4 1.529(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C8 C7 1.536(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C14 C13 1.545(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C9 C7 1.532(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C30 C28 1.533(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
P1 P2 2.2219(9) . ?
P1 Si3 2.2844(9) . ?
P1 Si1 2.3063(8) . ?
Si6 O2 1.6428(17) . ?
Si6 C31 1.886(3) . ?
Si6 P4 2.2874(9) . ?
P3 P2 2.2077(9) . ?
P3 Si4 2.2758(9) . ?
P3 Si5 2.2753(10) . ?
P4 Si4 2.2847(10) . ?
P4 Si3 2.2905(8) . ?
Si4 C19 1.901(2) . ?
Si4 C22 1.901(3) . ?
P2 Si2 2.2729(9) . ?
Si2 O1 1.6531(17) . ?
Si2 C10 1.871(2) . ?
Si2 C7 1.890(3) . ?
Si1 O1 1.6528(18) . ?
Si1 C1 1.893(3) . ?
Si1 C4 1.895(2) . ?
Si3 C13 1.899(3) . ?
Si5 O2 1.6361(17) . ?
Si5 C28 1.885(2) . ?
C1 C3 1.529(3) . ?
C1 C2 1.532(3) . ?
C1 H1 1.0000 . ?
C4 H4 1.0000 . ?
C13 C15 1.545(3) . ?
C13 H13 1.0000 . ?
C19 C20 1.533(4) . ?
C19 H19 1.0000 . ?
C22 C23 1.536(4) . ?
C22 C24 1.542(3) . ?
C22 H22 1.0000 . ?
C31 C32 1.540(4) . ?
C31 H31 1.0000 . ?
C7 H7 1.0000 . ?
C10 H10 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C28 C29 1.537(4) . ?
C28 H28 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?

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
C35 C34 C36 109.8(2) . . ?
C35 C34 Si6 113.51(18) . . ?
C36 C34 Si6 115.36(17) . . ?
C35 C34 H34 105.8 . . ?
C36 C34 H34 105.8 . . ?
Si6 C34 H34 105.8 . . ?
C17 C16 C18 110.4(2) . . ?
C17 C16 Si3 116.25(16) . . ?
C18 C16 Si3 112.52(18) . . ?
C17 C16 H16 105.6 . . ?
C18 C16 H16 105.6 . . ?
Si3 C16 H16 105.6 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C26 C25 C27 111.1(2) . . ?
C26 C25 Si5 111.19(18) . . ?
C27 C25 Si5 117.63(17) . . ?
C26 C25 H25 105.3 . . ?
C27 C25 H25 105.3 . . ?
Si5 C25 H25 105.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
P2 P1 Si3 91.68(3) . . ?
P2 P1 Si1 96.95(3) . . ?
Si3 P1 Si1 124.78(4) . . ?
O2 Si6 C31 106.44(10) . . ?
O2 Si6 C34 107.56(10) . . ?
C31 Si6 C34 112.20(11) . . ?
O2 Si6 P4 111.16(6) . . ?
C31 Si6 P4 113.02(8) . . ?
C34 Si6 P4 106.39(8) . . ?
P2 P3 Si4 90.16(3) . . ?
P2 P3 Si5 111.38(4) . . ?
Si4 P3 Si5 102.15(3) . . ?
Si4 P4 Si6 100.45(3) . . ?
Si4 P4 Si3 109.43(3) . . ?
Si6 P4 Si3 107.65(3) . . ?
C19 Si4 C22 111.31(11) . . ?
C19 Si4 P3 107.09(8) . . ?
C22 Si4 P3 106.81(8) . . ?
C19 Si4 P4 108.41(8) . . ?
C22 Si4 P4 109.35(9) . . ?
P3 Si4 P4 113.89(4) . . ?
P3 P2 P1 110.17(3) . . ?
P3 P2 Si2 109.97(4) . . ?
P1 P2 Si2 99.35(3) . . ?
O1 Si2 C10 107.99(10) . . ?
O1 Si2 C7 108.86(10) . . ?
C10 Si2 C7 112.74(11) . . ?
O1 Si2 P2 102.30(6) . . ?
C10 Si2 P2 117.26(8) . . ?
C7 Si2 P2 106.97(8) . . ?
O1 Si1 C1 108.68(10) . . ?
O1 Si1 C4 105.63(9) . . ?
C1 Si1 C4 109.16(11) . . ?
O1 Si1 P1 102.19(6) . . ?
C1 Si1 P1 105.57(8) . . ?
C4 Si1 P1 124.71(8) . . ?
C13 Si3 C16 112.02(11) . . ?
C13 Si3 P1 113.93(8) . . ?
C16 Si3 P1 111.79(8) . . ?
C13 Si3 P4 109.53(8) . . ?
C16 Si3 P4 104.12(7) . . ?
P1 Si3 P4 104.69(3) . . ?
O2 Si5 C28 108.60(10) . . ?
O2 Si5 C25 104.27(10) . . ?
C28 Si5 C25 114.41(11) . . ?
O2 Si5 P3 112.85(7) . . ?
C28 Si5 P3 110.00(8) . . ?
C25 Si5 P3 106.68(9) . . ?
Si1 O1 Si2 131.90(9) . . ?
Si5 O2 Si6 150.75(11) . . ?
C3 C1 C2 110.6(2) . . ?
C3 C1 Si1 112.83(17) . . ?
C2 C1 Si1 112.40(18) . . ?
C3 C1 H1 106.9 . . ?
C2 C1 H1 106.9 . . ?
Si1 C1 H1 106.9 . . ?
C6 C4 C5 109.10(19) . . ?
C6 C4 Si1 114.70(16) . . ?
C5 C4 Si1 109.15(16) . . ?
C6 C4 H4 107.9 . . ?
C5 C4 H4 107.9 . . ?
Si1 C4 H4 107.9 . . ?
C15 C13 C14 110.1(2) . . ?
C15 C13 Si3 111.55(18) . . ?
C14 C13 Si3 114.94(16) . . ?
C15 C13 H13 106.6 . . ?
C14 C13 H13 106.6 . . ?
Si3 C13 H13 106.6 . . ?
C20 C19 C21 110.4(2) . . ?
C20 C19 Si4 112.63(16) . . ?
C21 C19 Si4 114.82(17) . . ?
C20 C19 H19 106.1 . . ?
C21 C19 H19 106.1 . . ?
Si4 C19 H19 106.1 . . ?
C23 C22 C24 110.1(2) . . ?
C23 C22 Si4 113.61(18) . . ?
C24 C22 Si4 113.72(16) . . ?
C23 C22 H22 106.3 . . ?
C24 C22 H22 106.3 . . ?
Si4 C22 H22 106.3 . . ?
C32 C31 C33 109.6(2) . . ?
C32 C31 Si6 113.76(18) . . ?
C33 C31 Si6 112.85(17) . . ?
C32 C31 H31 106.7 . . ?
C33 C31 H31 106.7 . . ?
Si6 C31 H31 106.7 . . ?
C9 C7 C8 109.4(2) . . ?
C9 C7 Si2 111.85(18) . . ?
C8 C7 Si2 112.48(16) . . ?
C9 C7 H7 107.6 . . ?
C8 C7 H7 107.6 . . ?
Si2 C7 H7 107.6 . . ?
C11 C10 C12 110.5(2) . . ?
C11 C10 Si2 114.60(18) . . ?
C12 C10 Si2 110.75(17) . . ?
C11 C10 H10 106.8 . . ?
C12 C10 H10 106.8 . . ?
Si2 C10 H10 106.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C30 C28 C29 111.3(2) . . ?
C30 C28 Si5 113.81(18) . . ?
C29 C28 Si5 112.39(16) . . ?
C30 C28 H28 106.2 . . ?
C29 C28 H28 106.2 . . ?
Si5 C28 H28 106.2 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.055
_database_code_depnum_ccdc_archive 'CCDC 966217'
