# 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
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_d:\struk\p14\test\p14

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C69 H116 P28 Si16'
_chemical_formula_sum            'C69 H116 P28 Si16'
_chemical_formula_weight         2262.22

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'
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           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.310(2)
_cell_length_b                   16.566(4)
_cell_length_c                   18.804(4)
_cell_angle_alpha                88.880(19)
_cell_angle_beta                 87.593(19)
_cell_angle_gamma                77.702(18)
_cell_volume                     2830.9(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.26
_cell_measurement_theta_max      24.00

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1174
_exptl_absorpt_coefficient_mu    0.611
_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  'STOE IPDS II'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12809
_diffrn_reflns_av_R_equivalents  0.1002
_diffrn_reflns_av_sigmaI/netI    0.2485
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.26
_diffrn_reflns_theta_max         24.00
_reflns_number_total             8177
_reflns_number_gt                3183
_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)+(0.0812P)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         8177
_refine_ls_number_parameters     530
_refine_ls_number_restraints     228
_refine_ls_R_factor_all          0.1656
_refine_ls_R_factor_gt           0.0716
_refine_ls_wR_factor_ref         0.1803
_refine_ls_wR_factor_gt          0.1586
_refine_ls_goodness_of_fit_ref   0.742
_refine_ls_restrained_S_all      0.741
_refine_ls_shift/su_max          0.951
_refine_ls_shift/su_mean         0.010

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 0.5549(3) 0.70507(18) 0.78427(15) 0.0403(8) Uani 1 1 d . . .
Si2 Si 0.7705(3) 0.64829(19) 0.71904(16) 0.0434(8) Uani 1 1 d . . .
Si3 Si 0.6421(3) 0.80250(18) 0.84825(16) 0.0441(8) Uani 1 1 d . . .
Si4 Si 0.5076(3) 0.60511(18) 0.86653(15) 0.0394(8) Uani 1 1 d . . .
Si5 Si 0.9802(3) 0.81937(17) 0.27210(15) 0.0377(7) Uani 1 1 d . . .
Si6 Si 1.0186(3) 0.90288(17) 0.36595(15) 0.0367(7) Uani 1 1 d . . .
Si7 Si 0.8620(3) 0.71982(17) 0.32021(16) 0.0436(8) Uani 1 1 d . . .
Si8 Si 0.7881(3) 0.89568(19) 0.20787(15) 0.0406(8) Uani 1 1 d . . .
P1 P 0.9457(3) 0.63084(17) 0.80338(15) 0.0407(7) Uani 1 1 d . . .
P2 P 0.8637(3) 0.72827(16) 0.88618(15) 0.0406(7) Uani 1 1 d . . .
P3 P 0.7780(3) 0.65974(16) 0.97494(14) 0.0393(7) Uani 1 1 d . . .
P4 P 0.7103(3) 0.55387(16) 0.93073(15) 0.0394(7) Uani 1 1 d . . .
P5 P 0.8919(3) 0.51756(16) 0.85144(14) 0.0377(7) Uani 1 1 d . . .
P6 P 1.0762(3) 0.49858(17) 0.92263(14) 0.0395(7) Uani 1 1 d . . .
P7 P 0.9976(3) 0.59728(16) 1.00769(15) 0.0401(7) Uani 1 1 d . . .
P8 P 0.8042(3) 0.95350(16) 0.42941(14) 0.0376(7) Uani 1 1 d . . .
P9 P 0.7195(3) 0.84421(16) 0.45909(14) 0.0409(7) Uani 1 1 d . . .
P10 P 0.6409(3) 0.79645(17) 0.36245(15) 0.0428(7) Uani 1 1 d . . .
P11 P 0.5916(3) 0.90723(17) 0.28902(14) 0.0394(7) Uani 1 1 d . . .
P12 P 0.6412(3) 1.00871(17) 0.35164(14) 0.0399(7) Uani 1 1 d . . .
P13 P 0.4430(3) 1.01856(17) 0.42056(14) 0.0402(7) Uani 1 1 d . . .
P14 P 0.4956(3) 0.90447(17) 0.49455(15) 0.0417(7) Uani 1 1 d . . .
C1 C 0.3916(11) 0.7426(7) 0.7264(6) 0.051(3) Uani 1 1 d U . .
C2 C 0.4077(11) 0.7464(6) 0.6519(6) 0.046(3) Uani 1 1 d U . .
H2 H 0.5030 0.7286 0.6302 0.056 Uiso 1 1 calc R . .
C3 C 0.2914(12) 0.7746(7) 0.6092(6) 0.060(3) Uani 1 1 d U . .
H3 H 0.3058 0.7769 0.5590 0.071 Uiso 1 1 calc R . .
C4 C 0.1492(11) 0.8002(8) 0.6416(7) 0.063(4) Uani 1 1 d U . .
H4 H 0.0664 0.8176 0.6129 0.075 Uiso 1 1 calc R . .
C5 C 0.1305(12) 0.8000(7) 0.7165(6) 0.051(3) Uani 1 1 d U . .
H5 H 0.0358 0.8194 0.7383 0.061 Uiso 1 1 calc R . .
C6 C 0.2484(10) 0.7717(6) 0.7575(6) 0.044(3) Uani 1 1 d U . .
H6 H 0.2347 0.7715 0.8079 0.053 Uiso 1 1 calc R . .
C7 C 0.7788(12) 0.5450(7) 0.6794(6) 0.056(3) Uani 1 1 d U . .
H7A H 0.6977 0.5486 0.6471 0.067 Uiso 1 1 calc R . .
H7B H 0.7703 0.5048 0.7174 0.067 Uiso 1 1 calc R . .
H7C H 0.8728 0.5273 0.6528 0.067 Uiso 1 1 calc R . .
C8 C 0.8207(11) 0.7175(7) 0.6457(6) 0.051(3) Uani 1 1 d U . .
H8A H 0.8356 0.7690 0.6661 0.061 Uiso 1 1 calc R . .
H8B H 0.7411 0.7302 0.6121 0.061 Uiso 1 1 calc R . .
H8C H 0.9115 0.6895 0.6206 0.061 Uiso 1 1 calc R . .
C9 C 0.5316(12) 0.8464(7) 0.9288(6) 0.055(3) Uani 1 1 d U . .
H9A H 0.5248 0.8018 0.9630 0.066 Uiso 1 1 calc R . .
H9B H 0.4326 0.8739 0.9151 0.066 Uiso 1 1 calc R . .
H9C H 0.5793 0.8865 0.9507 0.066 Uiso 1 1 calc R . .
C10 C 0.6815(12) 0.8905(6) 0.7917(6) 0.051(3) Uani 1 1 d U . .
H10A H 0.5910 0.9194 0.7697 0.061 Uiso 1 1 calc R . .
H10B H 0.7559 0.8690 0.7545 0.061 Uiso 1 1 calc R . .
H10C H 0.7183 0.9290 0.8215 0.061 Uiso 1 1 calc R . .
C11 C 0.3588(10) 0.6483(6) 0.9337(5) 0.044(3) Uani 1 1 d U . .
H11A H 0.2678 0.6712 0.9094 0.053 Uiso 1 1 calc R . .
H11B H 0.3881 0.6921 0.9603 0.053 Uiso 1 1 calc R . .
H11C H 0.3425 0.6043 0.9667 0.053 Uiso 1 1 calc R . .
C12 C 0.4589(11) 0.5139(7) 0.8239(6) 0.050(3) Uani 1 1 d U . .
H12A H 0.5403 0.4874 0.7918 0.060 Uiso 1 1 calc R . .
H12B H 0.3700 0.5322 0.7967 0.060 Uiso 1 1 calc R . .
H12C H 0.4409 0.4742 0.8608 0.060 Uiso 1 1 calc R . .
C13 C 1.1540(10) 0.7767(7) 0.2186(5) 0.041(3) Uani 1 1 d U . .
C14 C 1.2865(12) 0.7931(8) 0.2310(7) 0.067(4) Uani 1 1 d U . .
H14 H 1.2955 0.8273 0.2698 0.080 Uiso 1 1 calc R . .
C15 C 1.4139(13) 0.7600(10) 0.1870(9) 0.089(5) Uani 1 1 d U . .
H15 H 1.5043 0.7751 0.1960 0.106 Uiso 1 1 calc R . .
C16 C 1.4097(12) 0.7092(7) 0.1346(6) 0.057(3) Uani 1 1 d U . .
H16 H 1.4955 0.6885 0.1058 0.068 Uiso 1 1 calc R . .
C17 C 1.2760(12) 0.6859(7) 0.1217(6) 0.059(3) Uani 1 1 d U . .
H17 H 1.2716 0.6471 0.0857 0.071 Uiso 1 1 calc R . .
C18 C 1.1504(12) 0.7208(8) 0.1627(7) 0.066(4) Uani 1 1 d U . .
H18 H 1.0595 0.7068 0.1528 0.079 Uiso 1 1 calc R . .
C19 C 1.1434(11) 0.8448(7) 0.4334(6) 0.051(3) Uani 1 1 d U . .
H19A H 1.2395 0.8216 0.4106 0.061 Uiso 1 1 calc R . .
H19B H 1.1006 0.8000 0.4540 0.061 Uiso 1 1 calc R . .
H19C H 1.1558 0.8824 0.4712 0.061 Uiso 1 1 calc R . .
C20 C 1.0926(11) 0.9938(6) 0.3327(6) 0.049(3) Uani 1 1 d U . .
H20A H 1.0230 1.0271 0.3004 0.058 Uiso 1 1 calc R . .
H20B H 1.1873 0.9744 0.3071 0.058 Uiso 1 1 calc R . .
H20C H 1.1064 1.0275 0.3731 0.058 Uiso 1 1 calc R . .
C21 C 0.9599(11) 0.6579(6) 0.3946(6) 0.053(3) Uani 1 1 d U . .
H21A H 0.9696 0.6948 0.4334 0.064 Uiso 1 1 calc R . .
H21B H 1.0579 0.6291 0.3774 0.064 Uiso 1 1 calc R . .
H21C H 0.9036 0.6174 0.4121 0.064 Uiso 1 1 calc R . .
C22 C 0.8212(12) 0.6472(7) 0.2556(7) 0.066(4) Uani 1 1 d U . .
H22A H 0.9132 0.6176 0.2324 0.080 Uiso 1 1 calc R . .
H22B H 0.7572 0.6777 0.2196 0.080 Uiso 1 1 calc R . .
H22C H 0.7715 0.6075 0.2802 0.080 Uiso 1 1 calc R . .
C23 C 0.7473(12) 0.8411(8) 0.1274(5) 0.059(3) Uani 1 1 d U . .
H23A H 0.7199 0.7891 0.1421 0.071 Uiso 1 1 calc R . .
H23B H 0.8348 0.8293 0.0954 0.071 Uiso 1 1 calc R . .
H23C H 0.6658 0.8761 0.1027 0.071 Uiso 1 1 calc R . .
C24 C 0.7997(12) 1.0006(7) 0.1787(6) 0.055(3) Uani 1 1 d U . .
H24A H 0.7121 1.0254 0.1524 0.066 Uiso 1 1 calc R . .
H24B H 0.8878 0.9981 0.1477 0.066 Uiso 1 1 calc R . .
H24C H 0.8053 1.0342 0.2203 0.066 Uiso 1 1 calc R . .
C25 C 0.5685(12) 0.5638(7) 0.4230(7) 0.055(3) Uani 1 1 d U . .
C26 C 0.6548(14) 0.5644(7) 0.4788(7) 0.063(3) Uani 1 1 d U . .
H26 H 0.6265 0.6064 0.5134 0.075 Uiso 1 1 calc R . .
C27 C 0.7833(14) 0.5056(8) 0.4871(7) 0.065(3) Uani 1 1 d U . .
H27 H 0.8399 0.5059 0.5280 0.078 Uiso 1 1 calc R . .
C28 C 0.8283(14) 0.4463(8) 0.4352(7) 0.064(4) Uani 1 1 d U . .
H28 H 0.9187 0.4074 0.4394 0.077 Uiso 1 1 calc R . .
C29 C 0.7443(14) 0.4432(9) 0.3786(7) 0.072(4) Uani 1 1 d U . .
H29 H 0.7742 0.4014 0.3439 0.086 Uiso 1 1 calc R . .
C30 C 0.6136(14) 0.5019(8) 0.3715(7) 0.070(4) Uani 1 1 d U . .
H30 H 0.5547 0.5001 0.3317 0.084 Uiso 1 1 calc R . .
C31 C 0.4275(13) 0.6290(8) 0.4169(8) 0.083(4) Uani 1 1 d U . .
H31A H 0.4509 0.6840 0.4152 0.099 Uiso 1 1 calc R . .
H31B H 0.3618 0.6249 0.4583 0.099 Uiso 1 1 calc R . .
H31C H 0.3790 0.6202 0.3734 0.099 Uiso 1 1 calc R . .
C3AA C 1.214(5) -0.070(3) 0.064(3) 0.148(16) Uani 0.50 1 d PU A -1
H3AA H 1.2046 -0.1258 0.0520 0.223 Uiso 0.50 1 calc PR A -1
H3AB H 1.2088 -0.0633 0.1153 0.223 Uiso 0.50 1 calc PR A -1
H3AC H 1.3086 -0.0604 0.0443 0.223 Uiso 0.50 1 calc PR A -1
C0AB C 0.913(3) 0.0997(9) -0.0121(15) 0.111(12) Uani 0.50 1 d PGU A -1
H0AB H 0.8721 0.1572 -0.0164 0.133 Uiso 0.50 1 calc PR A -1
C1AB C 0.848(2) 0.0428(17) -0.0447(13) 0.112(15) Uani 0.50 1 d PGU A -1
H1AB H 0.7621 0.0614 -0.0713 0.134 Uiso 0.50 1 calc PR A -1
C2AB C 0.907(2) -0.0412(14) -0.0384(11) 0.056(7) Uani 0.50 1 d PGU A -1
H2AB H 0.8628 -0.0801 -0.0607 0.067 Uiso 0.50 1 calc PR A -1
C2AA C 1.033(2) -0.0684(9) 0.0005(12) 0.088(10) Uani 0.50 1 d PGU A -1
H2AA H 1.0736 -0.1259 0.0048 0.106 Uiso 0.50 1 calc PR A -1
C1AA C 1.098(2) -0.0115(16) 0.0331(11) 0.072(8) Uani 0.50 1 d PGU A -1
C0AA C 1.038(3) 0.0725(13) 0.0268(13) 0.090(11) Uani 0.50 1 d PGU A -1
H0AA H 1.0828 0.1114 0.0491 0.108 Uiso 0.50 1 calc PR A -1


_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 C1 1.896(10) . ?
Si1 Si3 2.329(5) . ?
Si1 Si2 2.335(4) . ?
Si1 Si4 2.342(4) . ?
Si2 C7 1.866(12) . ?
Si2 C8 1.884(11) . ?
Si2 P1 2.293(4) . ?
Si3 C9 1.864(10) . ?
Si3 C10 1.878(11) . ?
Si3 P2 2.299(4) . ?
Si4 C11 1.869(9) . ?
Si4 C12 1.872(12) . ?
Si4 P4 2.283(4) . ?
Si5 C13 1.879(9) . ?
Si5 Si7 2.319(4) . ?
Si5 Si8 2.327(4) . ?
Si5 Si6 2.348(4) . ?
Si6 C19 1.867(9) . ?
Si6 C20 1.872(12) . ?
Si6 P8 2.289(4) . ?
Si7 C22 1.833(13) . ?
Si7 C21 1.869(10) . ?
Si7 P10 2.295(3) . ?
Si8 C24 1.836(12) . ?
Si8 C23 1.870(12) . ?
Si8 P11 2.310(4) . ?
P1 P5 2.210(4) . ?
P1 P2 2.255(4) . ?
P2 P3 2.216(4) . ?
P3 P4 2.176(4) . ?
P3 P7 2.193(3) . ?
P4 P5 2.199(4) . ?
P5 P6 2.186(4) . ?
P6 P7 2.240(4) 2_767 ?
P6 P7 2.294(4) . ?
P7 P6 2.240(4) 2_767 ?
P8 P9 2.178(4) . ?
P8 P12 2.196(4) . ?
P9 P14 2.192(3) . ?
P9 P10 2.209(4) . ?
P10 P11 2.254(4) . ?
P11 P12 2.209(4) . ?
P12 P13 2.189(4) . ?
P13 P14 2.229(4) 2_676 ?
P13 P14 2.304(4) . ?
P14 P13 2.229(4) 2_676 ?
C1 C2 1.405(14) . ?
C1 C6 1.423(14) . ?
C2 C3 1.370(14) . ?
C3 C4 1.416(15) . ?
C4 C5 1.413(15) . ?
C5 C6 1.363(14) . ?
C13 C14 1.349(15) . ?
C13 C18 1.421(16) . ?
C14 C15 1.431(15) . ?
C15 C16 1.316(17) . ?
C16 C17 1.410(16) . ?
C17 C18 1.397(14) . ?
C25 C26 1.349(17) . ?
C25 C30 1.409(17) . ?
C25 C31 1.519(14) . ?
C26 C27 1.385(15) . ?
C27 C28 1.387(17) . ?
C28 C29 1.355(18) . ?
C29 C30 1.396(16) . ?
C3AA C1AA 1.42(5) . ?
C0AB C1AB 1.3900 . ?
C0AB C0AA 1.3900 . ?
C1AB C2AB 1.3900 . ?
C2AB C2AA 1.3900 . ?
C2AA C1AA 1.3900 . ?
C1AA C0AA 1.3900 . ?

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 Si1 Si3 118.2(4) . . ?
C1 Si1 Si2 113.1(4) . . ?
Si3 Si1 Si2 98.88(16) . . ?
C1 Si1 Si4 111.0(4) . . ?
Si3 Si1 Si4 106.70(15) . . ?
Si2 Si1 Si4 107.90(14) . . ?
C7 Si2 C8 107.2(5) . . ?
C7 Si2 P1 107.1(3) . . ?
C8 Si2 P1 109.0(4) . . ?
C7 Si2 Si1 116.2(4) . . ?
C8 Si2 Si1 114.2(3) . . ?
P1 Si2 Si1 102.70(15) . . ?
C9 Si3 C10 108.2(5) . . ?
C9 Si3 P2 107.3(3) . . ?
C10 Si3 P2 107.3(4) . . ?
C9 Si3 Si1 117.4(5) . . ?
C10 Si3 Si1 113.3(4) . . ?
P2 Si3 Si1 102.57(15) . . ?
C11 Si4 C12 108.6(5) . . ?
C11 Si4 P4 105.4(3) . . ?
C12 Si4 P4 106.0(3) . . ?
C11 Si4 Si1 112.4(3) . . ?
C12 Si4 Si1 113.3(4) . . ?
P4 Si4 Si1 110.70(16) . . ?
C13 Si5 Si7 114.4(4) . . ?
C13 Si5 Si8 115.5(3) . . ?
Si7 Si5 Si8 98.83(15) . . ?
C13 Si5 Si6 112.6(4) . . ?
Si7 Si5 Si6 107.40(15) . . ?
Si8 Si5 Si6 106.94(14) . . ?
C19 Si6 C20 109.3(5) . . ?
C19 Si6 P8 104.2(3) . . ?
C20 Si6 P8 107.2(3) . . ?
C19 Si6 Si5 112.8(4) . . ?
C20 Si6 Si5 111.6(4) . . ?
P8 Si6 Si5 111.38(15) . . ?
C22 Si7 C21 107.7(6) . . ?
C22 Si7 P10 107.2(4) . . ?
C21 Si7 P10 109.6(4) . . ?
C22 Si7 Si5 114.7(4) . . ?
C21 Si7 Si5 114.3(4) . . ?
P10 Si7 Si5 103.00(15) . . ?
C24 Si8 C23 106.6(5) . . ?
C24 Si8 P11 107.5(4) . . ?
C23 Si8 P11 108.8(4) . . ?
C24 Si8 Si5 118.1(4) . . ?
C23 Si8 Si5 113.3(4) . . ?
P11 Si8 Si5 101.98(14) . . ?
P5 P1 P2 103.89(15) . . ?
P5 P1 Si2 95.70(16) . . ?
P2 P1 Si2 106.43(13) . . ?
P3 P2 P1 103.87(15) . . ?
P3 P2 Si3 98.07(15) . . ?
P1 P2 Si3 106.16(16) . . ?
P4 P3 P7 98.46(14) . . ?
P4 P3 P2 108.14(16) . . ?
P7 P3 P2 93.88(14) . . ?
P3 P4 P5 98.65(16) . . ?
P3 P4 Si4 106.62(14) . . ?
P5 P4 Si4 105.40(15) . . ?
P6 P5 P4 98.88(14) . . ?
P6 P5 P1 93.22(15) . . ?
P4 P5 P1 108.44(14) . . ?
P5 P6 P7 96.40(15) . 2_767 ?
P5 P6 P7 102.97(13) . . ?
P7 P6 P7 90.94(14) 2_767 . ?
P3 P7 P6 96.47(15) . 2_767 ?
P3 P7 P6 104.08(15) . . ?
P6 P7 P6 89.06(14) 2_767 . ?
P9 P8 P12 99.24(16) . . ?
P9 P8 Si6 104.31(14) . . ?
P12 P8 Si6 106.59(14) . . ?
P8 P9 P14 99.18(14) . . ?
P8 P9 P10 108.29(15) . . ?
P14 P9 P10 92.24(15) . . ?
P9 P10 P11 104.15(16) . . ?
P9 P10 Si7 98.14(15) . . ?
P11 P10 Si7 105.09(15) . . ?
P12 P11 P10 104.08(15) . . ?
P12 P11 Si8 97.11(16) . . ?
P10 P11 Si8 107.02(13) . . ?
P13 P12 P8 98.28(14) . . ?
P13 P12 P11 93.36(16) . . ?
P8 P12 P11 107.63(14) . . ?
P12 P13 P14 98.07(16) . 2_676 ?
P12 P13 P14 104.07(13) . . ?
P14 P13 P14 89.60(14) 2_676 . ?
P9 P14 P13 97.35(15) . 2_676 ?
P9 P14 P13 103.07(15) . . ?
P13 P14 P13 90.40(14) 2_676 . ?
C2 C1 C6 117.5(9) . . ?
C2 C1 Si1 121.7(8) . . ?
C6 C1 Si1 120.7(8) . . ?
C3 C2 C1 122.6(10) . . ?
C2 C3 C4 118.6(11) . . ?
C5 C4 C3 120.0(10) . . ?
C6 C5 C4 119.9(10) . . ?
C5 C6 C1 121.3(10) . . ?
C14 C13 C18 116.2(9) . . ?
C14 C13 Si5 124.4(8) . . ?
C18 C13 Si5 119.3(8) . . ?
C13 C14 C15 121.5(12) . . ?
C16 C15 C14 122.0(13) . . ?
C15 C16 C17 119.1(11) . . ?
C18 C17 C16 118.9(11) . . ?
C17 C18 C13 122.2(11) . . ?
C26 C25 C30 118.2(11) . . ?
C26 C25 C31 119.9(12) . . ?
C30 C25 C31 121.9(12) . . ?
C25 C26 C27 122.0(12) . . ?
C26 C27 C28 119.2(13) . . ?
C29 C28 C27 120.6(12) . . ?
C28 C29 C30 119.6(12) . . ?
C29 C30 C25 120.3(12) . . ?
C1AB C0AB C0AA 120.0 . . ?
C2AB C1AB C0AB 120.0 . . ?
C1AB C2AB C2AA 120.0 . . ?
C1AA C2AA C2AB 120.0 . . ?
C0AA C1AA C2AA 120.0 . . ?
C0AA C1AA C3AA 143(3) . . ?
C2AA C1AA C3AA 97(3) . . ?
C1AA C0AA C0AB 120.0 . . ?

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 Si1 Si2 C7 -72.5(6) . . . . ?
Si3 Si1 Si2 C7 161.6(4) . . . . ?
Si4 Si1 Si2 C7 50.7(4) . . . . ?
C1 Si1 Si2 C8 53.1(6) . . . . ?
Si3 Si1 Si2 C8 -72.8(4) . . . . ?
Si4 Si1 Si2 C8 176.3(4) . . . . ?
C1 Si1 Si2 P1 171.0(4) . . . . ?
Si3 Si1 Si2 P1 45.07(17) . . . . ?
Si4 Si1 Si2 P1 -65.8(2) . . . . ?
C1 Si1 Si3 C9 75.0(5) . . . . ?
Si2 Si1 Si3 C9 -162.7(4) . . . . ?
Si4 Si1 Si3 C9 -50.8(4) . . . . ?
C1 Si1 Si3 C10 -52.4(6) . . . . ?
Si2 Si1 Si3 C10 69.9(4) . . . . ?
Si4 Si1 Si3 C10 -178.3(4) . . . . ?
C1 Si1 Si3 P2 -167.8(4) . . . . ?
Si2 Si1 Si3 P2 -45.41(17) . . . . ?
Si4 Si1 Si3 P2 66.41(17) . . . . ?
C1 Si1 Si4 C11 -66.3(6) . . . . ?
Si3 Si1 Si4 C11 63.7(4) . . . . ?
Si2 Si1 Si4 C11 169.2(4) . . . . ?
C1 Si1 Si4 C12 57.3(5) . . . . ?
Si3 Si1 Si4 C12 -172.7(3) . . . . ?
Si2 Si1 Si4 C12 -67.3(4) . . . . ?
C1 Si1 Si4 P4 176.1(4) . . . . ?
Si3 Si1 Si4 P4 -53.85(18) . . . . ?
Si2 Si1 Si4 P4 51.6(2) . . . . ?
C13 Si5 Si6 C19 -63.4(6) . . . . ?
Si7 Si5 Si6 C19 63.5(4) . . . . ?
Si8 Si5 Si6 C19 168.7(4) . . . . ?
C13 Si5 Si6 C20 60.2(5) . . . . ?
Si7 Si5 Si6 C20 -173.0(3) . . . . ?
Si8 Si5 Si6 C20 -67.7(4) . . . . ?
C13 Si5 Si6 P8 179.9(4) . . . . ?
Si7 Si5 Si6 P8 -53.26(17) . . . . ?
Si8 Si5 Si6 P8 52.0(2) . . . . ?
C13 Si5 Si7 C22 -54.2(5) . . . . ?
Si8 Si5 Si7 C22 69.1(4) . . . . ?
Si6 Si5 Si7 C22 -179.9(4) . . . . ?
C13 Si5 Si7 C21 70.9(5) . . . . ?
Si8 Si5 Si7 C21 -165.8(4) . . . . ?
Si6 Si5 Si7 C21 -54.9(4) . . . . ?
C13 Si5 Si7 P10 -170.2(4) . . . . ?
Si8 Si5 Si7 P10 -46.98(18) . . . . ?
Si6 Si5 Si7 P10 63.98(18) . . . . ?
C13 Si5 Si8 C24 -75.0(6) . . . . ?
Si7 Si5 Si8 C24 162.6(4) . . . . ?
Si6 Si5 Si8 C24 51.3(4) . . . . ?
C13 Si5 Si8 C23 50.8(6) . . . . ?
Si7 Si5 Si8 C23 -71.7(4) . . . . ?
Si6 Si5 Si8 C23 177.0(4) . . . . ?
C13 Si5 Si8 P11 167.5(4) . . . . ?
Si7 Si5 Si8 P11 45.05(18) . . . . ?
Si6 Si5 Si8 P11 -66.27(19) . . . . ?
C7 Si2 P1 P5 -44.7(4) . . . . ?
C8 Si2 P1 P5 -160.4(4) . . . . ?
Si1 Si2 P1 P5 78.11(17) . . . . ?
C7 Si2 P1 P2 -151.0(4) . . . . ?
C8 Si2 P1 P2 93.3(4) . . . . ?
Si1 Si2 P1 P2 -28.2(2) . . . . ?
P5 P1 P2 P3 1.87(17) . . . . ?
Si2 P1 P2 P3 102.22(16) . . . . ?
P5 P1 P2 Si3 -100.97(16) . . . . ?
Si2 P1 P2 Si3 -0.6(2) . . . . ?
C9 Si3 P2 P3 46.5(5) . . . . ?
C10 Si3 P2 P3 162.6(4) . . . . ?
Si1 Si3 P2 P3 -77.77(17) . . . . ?
C9 Si3 P2 P1 153.5(5) . . . . ?
C10 Si3 P2 P1 -90.4(4) . . . . ?
Si1 Si3 P2 P1 29.29(19) . . . . ?
P1 P2 P3 P4 -26.96(17) . . . . ?
Si3 P2 P3 P4 81.98(16) . . . . ?
P1 P2 P3 P7 73.26(16) . . . . ?
Si3 P2 P3 P7 -177.80(17) . . . . ?
P7 P3 P4 P5 -56.94(15) . . . . ?
P2 P3 P4 P5 39.99(15) . . . . ?
P7 P3 P4 Si4 -165.95(14) . . . . ?
P2 P3 P4 Si4 -69.02(17) . . . . ?
C11 Si4 P4 P3 -68.8(4) . . . . ?
C12 Si4 P4 P3 176.2(4) . . . . ?
Si1 Si4 P4 P3 53.02(19) . . . . ?
C11 Si4 P4 P5 -173.0(4) . . . . ?
C12 Si4 P4 P5 72.0(4) . . . . ?
Si1 Si4 P4 P5 -51.2(2) . . . . ?
P3 P4 P5 P6 57.64(15) . . . . ?
Si4 P4 P5 P6 167.64(15) . . . . ?
P3 P4 P5 P1 -38.79(17) . . . . ?
Si4 P4 P5 P1 71.21(19) . . . . ?
P2 P1 P5 P6 -76.98(15) . . . . ?
Si2 P1 P5 P6 174.51(14) . . . . ?
P2 P1 P5 P4 23.48(18) . . . . ?
Si2 P1 P5 P4 -85.03(16) . . . . ?
P4 P5 P6 P7 58.00(16) . . . 2_767 ?
P1 P5 P6 P7 167.24(13) . . . 2_767 ?
P4 P5 P6 P7 -34.44(18) . . . . ?
P1 P5 P6 P7 74.79(15) . . . . ?
P4 P3 P7 P6 -56.42(16) . . . 2_767 ?
P2 P3 P7 P6 -165.42(15) . . . 2_767 ?
P4 P3 P7 P6 34.23(17) . . . . ?
P2 P3 P7 P6 -74.76(17) . . . . ?
P5 P6 P7 P3 0.35(19) . . . . ?
P7 P6 P7 P3 -96.43(16) 2_767 . . . ?
P5 P6 P7 P6 96.78(16) . . . 2_767 ?
P7 P6 P7 P6 0.0 2_767 . . 2_767 ?
C19 Si6 P8 P9 -68.2(4) . . . . ?
C20 Si6 P8 P9 176.1(4) . . . . ?
Si5 Si6 P8 P9 53.72(18) . . . . ?
C19 Si6 P8 P12 -172.6(4) . . . . ?
C20 Si6 P8 P12 71.7(4) . . . . ?
Si5 Si6 P8 P12 -50.7(2) . . . . ?
P12 P8 P9 P14 -56.86(16) . . . . ?
Si6 P8 P9 P14 -166.75(14) . . . . ?
P12 P8 P9 P10 38.59(16) . . . . ?
Si6 P8 P9 P10 -71.29(16) . . . . ?
P8 P9 P10 P11 -23.81(17) . . . . ?
P14 P9 P10 P11 76.62(16) . . . . ?
P8 P9 P10 Si7 84.09(16) . . . . ?
P14 P9 P10 Si7 -175.48(16) . . . . ?
C22 Si7 P10 P9 162.4(5) . . . . ?
C21 Si7 P10 P9 45.7(5) . . . . ?
Si5 Si7 P10 P9 -76.28(17) . . . . ?
C22 Si7 P10 P11 -90.5(5) . . . . ?
C21 Si7 P10 P11 152.9(4) . . . . ?
Si5 Si7 P10 P11 30.8(2) . . . . ?
P9 P10 P11 P12 -1.40(17) . . . . ?
Si7 P10 P11 P12 -104.07(17) . . . . ?
P9 P10 P11 Si8 100.74(17) . . . . ?
Si7 P10 P11 Si8 -1.9(2) . . . . ?
C24 Si8 P11 P12 -45.2(4) . . . . ?
C23 Si8 P11 P12 -160.4(4) . . . . ?
Si5 Si8 P11 P12 79.69(17) . . . . ?
C24 Si8 P11 P10 -152.4(4) . . . . ?
C23 Si8 P11 P10 92.5(4) . . . . ?
Si5 Si8 P11 P10 -27.4(2) . . . . ?
P9 P8 P12 P13 56.82(17) . . . . ?
Si6 P8 P12 P13 164.87(16) . . . . ?
P9 P8 P12 P11 -39.41(17) . . . . ?
Si6 P8 P12 P11 68.65(19) . . . . ?
P10 P11 P12 P13 -73.88(14) . . . . ?
Si8 P11 P12 P13 176.53(13) . . . . ?
P10 P11 P12 P8 25.91(18) . . . . ?
Si8 P11 P12 P8 -83.69(16) . . . . ?
P8 P12 P13 P14 57.45(16) . . . 2_676 ?
P11 P12 P13 P14 165.81(13) . . . 2_676 ?
P8 P12 P13 P14 -34.17(19) . . . . ?
P11 P12 P13 P14 74.19(16) . . . . ?
P8 P9 P14 P13 -58.48(16) . . . 2_676 ?
P10 P9 P14 P13 -167.41(14) . . . 2_676 ?
P8 P9 P14 P13 33.65(18) . . . . ?
P10 P9 P14 P13 -75.28(17) . . . . ?
P12 P13 P14 P9 0.6(2) . . . . ?
P14 P13 P14 P9 -97.64(17) 2_676 . . . ?
P12 P13 P14 P13 98.22(17) . . . 2_676 ?
P14 P13 P14 P13 0.0 2_676 . . 2_676 ?
Si3 Si1 C1 C2 105.9(10) . . . . ?
Si2 Si1 C1 C2 -8.9(11) . . . . ?
Si4 Si1 C1 C2 -130.4(9) . . . . ?
Si3 Si1 C1 C6 -71.2(10) . . . . ?
Si2 Si1 C1 C6 173.9(8) . . . . ?
Si4 Si1 C1 C6 52.5(10) . . . . ?
C6 C1 C2 C3 -1.7(18) . . . . ?
Si1 C1 C2 C3 -178.9(9) . . . . ?
C1 C2 C3 C4 -0.7(19) . . . . ?
C2 C3 C4 C5 2.9(19) . . . . ?
C3 C4 C5 C6 -2.8(19) . . . . ?
C4 C5 C6 C1 0.4(18) . . . . ?
C2 C1 C6 C5 1.8(17) . . . . ?
Si1 C1 C6 C5 179.1(9) . . . . ?
Si7 Si5 C13 C14 -124.4(11) . . . . ?
Si8 Si5 C13 C14 121.9(10) . . . . ?
Si6 Si5 C13 C14 -1.4(12) . . . . ?
Si7 Si5 C13 C18 53.1(10) . . . . ?
Si8 Si5 C13 C18 -60.6(10) . . . . ?
Si6 Si5 C13 C18 176.1(8) . . . . ?
C18 C13 C14 C15 4(2) . . . . ?
Si5 C13 C14 C15 -178.5(11) . . . . ?
C13 C14 C15 C16 -3(2) . . . . ?
C14 C15 C16 C17 -1(2) . . . . ?
C15 C16 C17 C18 3(2) . . . . ?
C16 C17 C18 C13 -2(2) . . . . ?
C14 C13 C18 C17 -1.2(19) . . . . ?
Si5 C13 C18 C17 -179.0(10) . . . . ?
C30 C25 C26 C27 -1.2(18) . . . . ?
C31 C25 C26 C27 179.1(11) . . . . ?
C25 C26 C27 C28 2.7(19) . . . . ?
C26 C27 C28 C29 -3(2) . . . . ?
C27 C28 C29 C30 2(2) . . . . ?
C28 C29 C30 C25 -0.3(19) . . . . ?
C26 C25 C30 C29 -0.1(19) . . . . ?
C31 C25 C30 C29 179.7(11) . . . . ?
C0AA C0AB C1AB C2AB 0.0 . . . . ?
C0AB C1AB C2AB C2AA 0.0 . . . . ?
C1AB C2AB C2AA C1AA 0.0 . . . . ?
C2AB C2AA C1AA C0AA 0.0 . . . . ?
C2AB C2AA C1AA C3AA 180(2) . . . . ?
C2AA C1AA C0AA C0AB 0.0 . . . . ?
C3AA C1AA C0AA C0AB -180(4) . . . . ?
C1AB C0AB C0AA C1AA 0.0 . . . . ?

_diffrn_measured_fraction_theta_max 0.918
_diffrn_reflns_theta_full        24.00
_diffrn_measured_fraction_theta_full 0.918
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.115

# start Validation Reply Form
_vrf_SHFSU01_d__struk_p14_test_p14 
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE: Oscillation in a disordered solvent molecule
;
_vrf_THETM01_d__struk_p14_test_p14 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Oscillation in a disordered solvent molecule
;
_vrf_PLAT080_d__struk_p14_test_p14 
;
PROBLEM: Maximum Shift/Error ............................       0.95       
RESPONSE: Oscillation in a disordered solvent molecule
;
_vrf_PLAT026_d__struk_p14_test_p14 
;
PROBLEM: Ratio Observed / Unique Reflections too Low ....         39 %     
RESPONSE: small, very weakly scattering crystal
;
_vrf_PLAT340_d__struk_p14_test_p14 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0172 Ang.  
RESPONSE: small, very weakly scattering crystal
;
# end Validation Reply Form

_database_code_depnum_ccdc_archive 'CCDC 978105'
#######################################################################
#
#                 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_d:\struk\si4p\test\mh4p-1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H47 P Si4'
_chemical_formula_sum            'C24 H47 P Si4'
_chemical_formula_weight         478.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.164(3)
_cell_length_b                   10.207(3)
_cell_length_c                   16.441(9)
_cell_angle_alpha                92.88(4)
_cell_angle_beta                 94.84(4)
_cell_angle_gamma                110.34(2)
_cell_volume                     1431.7(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5416
_cell_measurement_theta_min      1.2
_cell_measurement_theta_max      25.6

_exptl_crystal_description       pad
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             524
_exptl_absorpt_coefficient_mu    0.273
_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-II
_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            9353
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.25
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4731
_reflns_number_gt                4266
_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)+(0.0384P)²+0.2528P] 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         4731
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0247
_refine_ls_wR_factor_ref         0.0673
_refine_ls_wR_factor_gt          0.0657
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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 0.41168(4) 0.67729(4) 0.21447(2) 0.02258(9) Uani 1 1 d . . .
Si2 Si 0.47926(4) 0.47482(4) 0.21401(2) 0.02404(10) Uani 1 1 d . . .
Si3 Si 0.37277(4) 0.62634(4) 0.35051(2) 0.02489(10) Uani 1 1 d . . .
Si4 Si 0.67201(4) 0.78322(4) 0.27109(2) 0.02412(10) Uani 1 1 d . . .
P1 P 0.60304(4) 0.58187(3) 0.34011(2) 0.02516(9) Uani 1 1 d . . .
C1 C 0.29839(16) 0.73563(13) 0.13208(7) 0.0243(3) Uani 1 1 d . . .
C2 C 0.14747(18) 0.65072(15) 0.10010(9) 0.0316(3) Uani 1 1 d . . .
H2 H 0.0996 0.5632 0.1217 0.038 Uiso 1 1 calc R . .
C3 C 0.06567(19) 0.69115(17) 0.03750(9) 0.0378(4) Uani 1 1 d . . .
H3 H -0.0373 0.6318 0.0166 0.045 Uiso 1 1 calc R . .
C4 C 0.1346(2) 0.81852(17) 0.00554(9) 0.0382(4) Uani 1 1 d . . .
H4 H 0.0790 0.8465 -0.0375 0.046 Uiso 1 1 calc R . .
C5 C 0.2832(2) 0.90431(16) 0.03608(9) 0.0376(4) Uani 1 1 d . . .
H5 H 0.3301 0.9918 0.0142 0.045 Uiso 1 1 calc R . .
C6 C 0.36500(18) 0.86364(14) 0.09869(8) 0.0306(3) Uani 1 1 d . . .
H6 H 0.4679 0.9237 0.1192 0.037 Uiso 1 1 calc R . .
C7 C 0.60780(18) 0.45514(14) 0.13191(8) 0.0301(3) Uani 1 1 d . . .
H7 H 0.6562 0.5504 0.1125 0.036 Uiso 1 1 calc R . .
C8 C 0.5115(2) 0.35935(17) 0.05668(9) 0.0427(4) Uani 1 1 d . . .
H8A H 0.4253 0.3901 0.0377 0.064 Uiso 1 1 calc R . .
H8B H 0.4689 0.2625 0.0715 0.064 Uiso 1 1 calc R . .
H8C H 0.5788 0.3643 0.0128 0.064 Uiso 1 1 calc R . .
C9 C 0.7439(2) 0.40921(17) 0.16245(11) 0.0420(4) Uani 1 1 d . . .
H9A H 0.8043 0.4713 0.2103 0.063 Uiso 1 1 calc R . .
H9B H 0.8118 0.4145 0.1189 0.063 Uiso 1 1 calc R . .
H9C H 0.7024 0.3126 0.1776 0.063 Uiso 1 1 calc R . .
C10 C 0.33135(17) 0.29559(14) 0.22909(8) 0.0294(3) Uani 1 1 d . . .
H10 H 0.2903 0.3068 0.2825 0.035 Uiso 1 1 calc R . .
C11 C 0.18797(19) 0.24580(16) 0.16441(10) 0.0398(4) Uani 1 1 d . . .
H11A H 0.1435 0.3200 0.1596 0.060 Uiso 1 1 calc R . .
H11B H 0.1092 0.1615 0.1810 0.060 Uiso 1 1 calc R . .
H11C H 0.2197 0.2242 0.1114 0.060 Uiso 1 1 calc R . .
C12 C 0.4058(2) 0.18300(15) 0.23891(10) 0.0383(4) Uani 1 1 d . . .
H12A H 0.4965 0.2179 0.2806 0.057 Uiso 1 1 calc R . .
H12B H 0.4396 0.1612 0.1865 0.057 Uiso 1 1 calc R . .
H12C H 0.3288 0.0980 0.2559 0.057 Uiso 1 1 calc R . .
C13 C 0.18393(18) 0.47429(15) 0.36159(8) 0.0302(3) Uani 1 1 d . . .
H13 H 0.1565 0.4149 0.3084 0.036 Uiso 1 1 calc R . .
C14 C 0.04790(19) 0.52723(18) 0.37101(10) 0.0411(4) Uani 1 1 d . . .
H14A H 0.0439 0.5895 0.3281 0.062 Uiso 1 1 calc R . .
H14B H 0.0639 0.5788 0.4249 0.062 Uiso 1 1 calc R . .
H14C H -0.0509 0.4472 0.3661 0.062 Uiso 1 1 calc R . .
C15 C 0.1938(2) 0.37655(17) 0.42823(10) 0.0410(4) Uani 1 1 d . . .
H15A H 0.2813 0.3443 0.4212 0.062 Uiso 1 1 calc R . .
H15B H 0.0960 0.2955 0.4237 0.062 Uiso 1 1 calc R . .
H15C H 0.2104 0.4274 0.4823 0.062 Uiso 1 1 calc R . .
C16 C 0.40946(18) 0.77209(15) 0.43573(8) 0.0294(3) Uani 1 1 d . . .
H16 H 0.5243 0.8273 0.4410 0.035 Uiso 1 1 calc R . .
C17 C 0.3272(2) 0.87573(16) 0.41458(10) 0.0406(4) Uani 1 1 d . . .
H17A H 0.3518 0.9087 0.3607 0.061 Uiso 1 1 calc R . .
H17B H 0.3634 0.9559 0.4560 0.061 Uiso 1 1 calc R . .
H17C H 0.2137 0.8288 0.4135 0.061 Uiso 1 1 calc R . .
C18 C 0.3737(2) 0.71946(17) 0.52035(9) 0.0418(4) Uani 1 1 d . . .
H18A H 0.4276 0.6540 0.5330 0.063 Uiso 1 1 calc R . .
H18B H 0.2605 0.6715 0.5200 0.063 Uiso 1 1 calc R . .
H18C H 0.4100 0.7993 0.5620 0.063 Uiso 1 1 calc R . .
C19 C 0.72578(18) 0.95467(14) 0.33860(8) 0.0303(3) Uani 1 1 d . . .
H19 H 0.6269 0.9538 0.3605 0.036 Uiso 1 1 calc R . .
C20 C 0.7804(2) 1.08581(15) 0.29072(10) 0.0386(4) Uani 1 1 d . . .
H20A H 0.7040 1.0754 0.2431 0.058 Uiso 1 1 calc R . .
H20B H 0.8825 1.0968 0.2722 0.058 Uiso 1 1 calc R . .
H20C H 0.7893 1.1688 0.3263 0.058 Uiso 1 1 calc R . .
C21 C 0.8428(2) 0.96730(18) 0.41359(9) 0.0426(4) Uani 1 1 d . . .
H21A H 0.8056 0.8830 0.4432 0.064 Uiso 1 1 calc R . .
H21B H 0.8525 1.0498 0.4498 0.064 Uiso 1 1 calc R . .
H21C H 0.9452 0.9772 0.3957 0.064 Uiso 1 1 calc R . .
C22 C 0.83414(17) 0.79543(14) 0.20315(8) 0.0288(3) Uani 1 1 d . . .
H22 H 0.8216 0.6969 0.1847 0.035 Uiso 1 1 calc R . .
C23 C 0.8132(2) 0.86726(17) 0.12531(9) 0.0376(3) Uani 1 1 d . . .
H23A H 0.7061 0.8219 0.0987 0.056 Uiso 1 1 calc R . .
H23B H 0.8875 0.8591 0.0876 0.056 Uiso 1 1 calc R . .
H23C H 0.8325 0.9666 0.1400 0.056 Uiso 1 1 calc R . .
C24 C 0.99994(18) 0.86268(16) 0.24703(10) 0.0378(3) Uani 1 1 d . . .
H24A H 1.0097 0.8144 0.2961 0.057 Uiso 1 1 calc R . .
H24B H 1.0206 0.9619 0.2628 0.057 Uiso 1 1 calc R . .
H24C H 1.0758 0.8548 0.2102 0.057 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 C1 1.8819(15) . ?
Si1 Si4 2.3361(12) . ?
Si1 Si3 2.3501(14) . ?
Si1 Si2 2.3546(8) . ?
Si2 C10 1.9037(16) . ?
Si2 C7 1.9121(17) . ?
Si2 P1 2.3005(14) . ?
Si3 C13 1.9108(17) . ?
Si3 C16 1.9112(17) . ?
Si3 P1 2.3256(9) . ?
Si4 C22 1.9070(17) . ?
Si4 C19 1.9106(16) . ?
Si4 P1 2.3160(11) . ?
C1 C2 1.392(2) . ?
C1 C6 1.398(2) . ?
C2 C3 1.385(2) . ?
C3 C4 1.385(2) . ?
C4 C5 1.373(2) . ?
C5 C6 1.387(2) . ?
C7 C9 1.533(2) . ?
C7 C8 1.536(2) . ?
C10 C12 1.536(2) . ?
C10 C11 1.537(2) . ?
C13 C15 1.536(2) . ?
C13 C14 1.537(2) . ?
C16 C17 1.535(2) . ?
C16 C18 1.537(2) . ?
C19 C21 1.534(2) . ?
C19 C20 1.539(2) . ?
C22 C24 1.530(2) . ?
C22 C23 1.537(2) . ?

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 Si1 Si4 129.52(5) . . ?
C1 Si1 Si3 133.25(5) . . ?
Si4 Si1 Si3 82.52(4) . . ?
C1 Si1 Si2 129.32(5) . . ?
Si4 Si1 Si2 81.98(3) . . ?
Si3 Si1 Si2 81.61(4) . . ?
C10 Si2 C7 109.41(7) . . ?
C10 Si2 P1 108.59(6) . . ?
C7 Si2 P1 117.51(6) . . ?
C10 Si2 Si1 121.93(5) . . ?
C7 Si2 Si1 116.03(5) . . ?
P1 Si2 Si1 80.61(4) . . ?
C13 Si3 C16 110.25(7) . . ?
C13 Si3 P1 119.38(5) . . ?
C16 Si3 P1 108.96(6) . . ?
C13 Si3 Si1 114.16(6) . . ?
C16 Si3 Si1 121.30(6) . . ?
P1 Si3 Si1 80.19(4) . . ?
C22 Si4 C19 109.51(7) . . ?
C22 Si4 P1 112.61(5) . . ?
C19 Si4 P1 115.21(6) . . ?
C22 Si4 Si1 118.73(6) . . ?
C19 Si4 Si1 117.48(6) . . ?
P1 Si4 Si1 80.68(4) . . ?
Si2 P1 Si4 83.60(4) . . ?
Si2 P1 Si3 83.30(4) . . ?
Si4 P1 Si3 83.50(3) . . ?
C2 C1 C6 117.62(12) . . ?
C2 C1 Si1 121.22(10) . . ?
C6 C1 Si1 121.12(11) . . ?
C3 C2 C1 121.41(14) . . ?
C4 C3 C2 119.74(15) . . ?
C5 C4 C3 120.00(13) . . ?
C4 C5 C6 120.20(14) . . ?
C5 C6 C1 121.03(14) . . ?
C9 C7 C8 110.37(13) . . ?
C9 C7 Si2 114.81(11) . . ?
C8 C7 Si2 112.19(12) . . ?
C12 C10 C11 111.56(12) . . ?
C12 C10 Si2 113.03(11) . . ?
C11 C10 Si2 113.93(10) . . ?
C15 C13 C14 110.83(13) . . ?
C15 C13 Si3 116.14(11) . . ?
C14 C13 Si3 110.91(11) . . ?
C17 C16 C18 110.58(13) . . ?
C17 C16 Si3 113.08(10) . . ?
C18 C16 Si3 114.23(11) . . ?
C21 C19 C20 110.89(13) . . ?
C21 C19 Si4 113.76(11) . . ?
C20 C19 Si4 113.28(10) . . ?
C24 C22 C23 111.46(13) . . ?
C24 C22 Si4 114.36(11) . . ?
C23 C22 Si4 111.12(10) . . ?

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 Si1 Si2 C10 -76.78(9) . . . . ?
Si4 Si1 Si2 C10 147.55(6) . . . . ?
Si3 Si1 Si2 C10 63.98(7) . . . . ?
C1 Si1 Si2 C7 60.98(9) . . . . ?
Si4 Si1 Si2 C7 -74.69(7) . . . . ?
Si3 Si1 Si2 C7 -158.26(5) . . . . ?
C1 Si1 Si2 P1 177.10(6) . . . . ?
Si4 Si1 Si2 P1 41.43(3) . . . . ?
Si3 Si1 Si2 P1 -42.14(3) . . . . ?
C1 Si1 Si3 C13 61.52(8) . . . . ?
Si4 Si1 Si3 C13 -159.21(5) . . . . ?
Si2 Si1 Si3 C13 -76.27(6) . . . . ?
C1 Si1 Si3 C16 -74.26(9) . . . . ?
Si4 Si1 Si3 C16 65.00(6) . . . . ?
Si2 Si1 Si3 C16 147.95(6) . . . . ?
C1 Si1 Si3 P1 179.43(6) . . . . ?
Si4 Si1 Si3 P1 -41.30(2) . . . . ?
Si2 Si1 Si3 P1 41.64(2) . . . . ?
C1 Si1 Si4 C22 -65.84(8) . . . . ?
Si3 Si1 Si4 C22 152.19(5) . . . . ?
Si2 Si1 Si4 C22 69.67(6) . . . . ?
C1 Si1 Si4 C19 69.75(8) . . . . ?
Si3 Si1 Si4 C19 -72.22(6) . . . . ?
Si2 Si1 Si4 C19 -154.74(5) . . . . ?
C1 Si1 Si4 P1 -176.60(5) . . . . ?
Si3 Si1 Si4 P1 41.44(3) . . . . ?
Si2 Si1 Si4 P1 -41.08(3) . . . . ?
C10 Si2 P1 Si4 -162.35(5) . . . . ?
C7 Si2 P1 Si4 72.86(6) . . . . ?
Si1 Si2 P1 Si4 -41.69(2) . . . . ?
C10 Si2 P1 Si3 -78.18(6) . . . . ?
C7 Si2 P1 Si3 157.03(5) . . . . ?
Si1 Si2 P1 Si3 42.48(2) . . . . ?
C22 Si4 P1 Si2 -75.26(6) . . . . ?
C19 Si4 P1 Si2 158.17(6) . . . . ?
Si1 Si4 P1 Si2 42.08(3) . . . . ?
C22 Si4 P1 Si3 -159.21(5) . . . . ?
C19 Si4 P1 Si3 74.22(6) . . . . ?
Si1 Si4 P1 Si3 -41.87(3) . . . . ?
C13 Si3 P1 Si2 69.65(6) . . . . ?
C16 Si3 P1 Si2 -162.52(5) . . . . ?
Si1 Si3 P1 Si2 -42.65(3) . . . . ?
C13 Si3 P1 Si4 153.93(5) . . . . ?
C16 Si3 P1 Si4 -78.24(6) . . . . ?
Si1 Si3 P1 Si4 41.64(3) . . . . ?
Si4 Si1 C1 C2 173.27(9) . . . . ?
Si3 Si1 C1 C2 -63.74(13) . . . . ?
Si2 Si1 C1 C2 57.04(13) . . . . ?
Si4 Si1 C1 C6 -4.36(13) . . . . ?
Si3 Si1 C1 C6 118.63(11) . . . . ?
Si2 Si1 C1 C6 -120.60(11) . . . . ?
C6 C1 C2 C3 0.0(2) . . . . ?
Si1 C1 C2 C3 -177.76(11) . . . . ?
C1 C2 C3 C4 0.1(2) . . . . ?
C2 C3 C4 C5 -0.2(2) . . . . ?
C3 C4 C5 C6 0.3(2) . . . . ?
C4 C5 C6 C1 -0.2(2) . . . . ?
C2 C1 C6 C5 0.1(2) . . . . ?
Si1 C1 C6 C5 177.83(11) . . . . ?
C10 Si2 C7 C9 -81.85(12) . . . . ?
P1 Si2 C7 C9 42.53(12) . . . . ?
Si1 Si2 C7 C9 135.38(10) . . . . ?
C10 Si2 C7 C8 45.21(12) . . . . ?
P1 Si2 C7 C8 169.59(9) . . . . ?
Si1 Si2 C7 C8 -97.56(11) . . . . ?
C7 Si2 C10 C12 48.09(12) . . . . ?
P1 Si2 C10 C12 -81.35(11) . . . . ?
Si1 Si2 C10 C12 -171.74(8) . . . . ?
C7 Si2 C10 C11 -80.62(12) . . . . ?
P1 Si2 C10 C11 149.94(10) . . . . ?
Si1 Si2 C10 C11 59.55(12) . . . . ?
C16 Si3 C13 C15 -77.26(13) . . . . ?
P1 Si3 C13 C15 49.97(12) . . . . ?
Si1 Si3 C13 C15 142.17(10) . . . . ?
C16 Si3 C13 C14 50.44(12) . . . . ?
P1 Si3 C13 C14 177.67(8) . . . . ?
Si1 Si3 C13 C14 -90.14(11) . . . . ?
C13 Si3 C16 C17 -86.57(12) . . . . ?
P1 Si3 C16 C17 140.62(10) . . . . ?
Si1 Si3 C16 C17 50.73(13) . . . . ?
C13 Si3 C16 C18 41.08(13) . . . . ?
P1 Si3 C16 C18 -91.73(12) . . . . ?
Si1 Si3 C16 C18 178.38(10) . . . . ?
C22 Si4 C19 C21 -79.51(13) . . . . ?
P1 Si4 C19 C21 48.63(13) . . . . ?
Si1 Si4 C19 C21 141.11(10) . . . . ?
C22 Si4 C19 C20 48.34(13) . . . . ?
P1 Si4 C19 C20 176.48(9) . . . . ?
Si1 Si4 C19 C20 -91.04(12) . . . . ?
C19 Si4 C22 C24 42.93(12) . . . . ?
P1 Si4 C22 C24 -86.65(11) . . . . ?
Si1 Si4 C22 C24 -178.26(8) . . . . ?
C19 Si4 C22 C23 -84.32(12) . . . . ?
P1 Si4 C22 C23 146.10(9) . . . . ?
Si1 Si4 C22 C23 54.48(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.940
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.940
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.140
_refine_diff_density_rms         0.033
_database_code_depnum_ccdc_archive 'CCDC 978106'
#######################################################################
#
#                 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_d121p-1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H47 Cl3 Si4'
_chemical_formula_sum            'C24 H47 Cl3 Si4'
_chemical_formula_weight         554.33

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.8761(4)
_cell_length_b                   16.8932(7)
_cell_length_c                   17.0103(7)
_cell_angle_alpha                98.653(3)
_cell_angle_beta                 92.241(3)
_cell_angle_gamma                96.040(3)
_cell_volume                     3067.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    12938
_cell_measurement_theta_min      1.6
_cell_measurement_theta_max      26.8

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1192
_exptl_absorpt_coefficient_mu    0.467
_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      190(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            31096
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_sigmaI/netI    0.0901
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         26.84
_reflns_number_total             12938
_reflns_number_gt                8033
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0547P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12938
_refine_ls_number_parameters     595
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1128
_refine_ls_wR_factor_gt          0.1031
_refine_ls_goodness_of_fit_ref   0.899
_refine_ls_restrained_S_all      0.899
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4364(3) 0.21375(17) 0.33593(18) 0.0253(6) Uani 1 1 d . C .
C2 C 0.5112(3) 0.21478(19) 0.40498(19) 0.0322(7) Uani 1 1 d . . .
H2 H 0.5628 0.1745 0.4069 0.039 Uiso 1 1 calc R . .
C14 C 0.7370(2) 0.19753(18) 0.18322(19) 0.0281(7) Uani 1 1 d . . .
H14 H 0.7569 0.1424 0.1841 0.034 Uiso 1 1 calc R . .
C3 C 0.5106(3) 0.2739(2) 0.4703(2) 0.0389(8) Uani 1 1 d . . .
H3 H 0.5614 0.2730 0.5153 0.047 Uiso 1 1 calc R . .
C7 C 0.1164(3) 0.0584(2) 0.2504(2) 0.0400(8) Uani 1 1 d . . .
H7 H 0.1438 0.0096 0.2667 0.048 Uiso 1 1 calc R . .
C15 C 0.5682(3) 0.35670(19) 0.1877(2) 0.0398(8) Uani 1 1 d . . .
H15A H 0.5578 0.3470 0.2414 0.060 Uiso 1 1 calc R . .
H15B H 0.5290 0.4033 0.1792 0.060 Uiso 1 1 calc R . .
H15C H 0.6549 0.3658 0.1790 0.060 Uiso 1 1 calc R . .
C13 C 0.5086(3) 0.2829(2) 0.1291(2) 0.0331(7) Uani 1 1 d . . .
H13 H 0.4197 0.2784 0.1375 0.040 Uiso 1 1 calc R . .
C4 C 0.4352(3) 0.3344(2) 0.4692(2) 0.0430(9) Uani 1 1 d . . .
H4 H 0.4339 0.3738 0.5136 0.052 Uiso 1 1 calc R . .
C18 C 0.8168(3) 0.2295(2) 0.1203(2) 0.0359(8) Uani 1 1 d . . .
H18A H 0.7911 0.1993 0.0688 0.054 Uiso 1 1 calc R . .
H18B H 0.9021 0.2239 0.1325 0.054 Uiso 1 1 calc R . .
H18C H 0.8074 0.2853 0.1202 0.054 Uiso 1 1 calc R . .
C17 C 0.7757(3) 0.2434(2) 0.2667(2) 0.0391(8) Uani 1 1 d . . .
H17A H 0.7247 0.2216 0.3049 0.059 Uiso 1 1 calc R . .
H17B H 0.7656 0.2994 0.2682 0.059 Uiso 1 1 calc R . .
H17C H 0.8609 0.2379 0.2793 0.059 Uiso 1 1 calc R . .
C5 C 0.3617(3) 0.3361(2) 0.4019(2) 0.0442(9) Uani 1 1 d . . .
H5 H 0.3119 0.3774 0.4005 0.053 Uiso 1 1 calc R . .
C25 C -0.1355(2) 0.55841(18) 0.33086(18) 0.0252(6) Uani 1 1 d . . .
C39 C 0.2834(3) 0.4411(2) 0.1968(2) 0.0343(8) Uani 1 1 d . . .
H39A H 0.3446 0.4796 0.1804 0.052 Uiso 1 1 calc R . .
H39B H 0.2752 0.3923 0.1590 0.052 Uiso 1 1 calc R . .
H39C H 0.3084 0.4297 0.2483 0.052 Uiso 1 1 calc R . .
C31 C -0.2250(3) 0.5301(2) 0.1142(2) 0.0339(7) Uani 1 1 d . . .
H31 H -0.2461 0.5044 0.1606 0.041 Uiso 1 1 calc R . .
C40 C 0.0601(3) 0.41494(19) 0.2271(2) 0.0337(7) Uani 1 1 d . . .
H40A H -0.0179 0.4369 0.2294 0.051 Uiso 1 1 calc R . .
H40B H 0.0844 0.4036 0.2788 0.051 Uiso 1 1 calc R . .
H40C H 0.0519 0.3661 0.1894 0.051 Uiso 1 1 calc R . .
C44 C -0.1335(3) 0.8165(2) 0.3698(2) 0.0343(7) Uani 1 1 d . . .
H44 H -0.1476 0.8279 0.3156 0.041 Uiso 1 1 calc R . .
C20 C 0.4586(3) -0.1073(2) 0.3768(2) 0.0412(9) Uani 1 1 d . . .
H20A H 0.4765 -0.1449 0.3317 0.062 Uiso 1 1 calc R . .
H20B H 0.3995 -0.1333 0.4078 0.062 Uiso 1 1 calc R . .
H20C H 0.5334 -0.0883 0.4090 0.062 Uiso 1 1 calc R . .
C30 C -0.2642(2) 0.55644(19) 0.32019(19) 0.0285(7) Uani 1 1 d . . .
H30 H -0.2969 0.5882 0.2863 0.034 Uiso 1 1 calc R . .
C37 C 0.1585(2) 0.47594(18) 0.20120(19) 0.0272(7) Uani 1 1 d . . .
H37 H 0.1333 0.4825 0.1468 0.033 Uiso 1 1 calc R . .
C26 C -0.0912(3) 0.51065(18) 0.38356(18) 0.0287(7) Uani 1 1 d . . .
H26 H -0.0062 0.5113 0.3925 0.034 Uiso 1 1 calc R . .
C35 C 0.0362(3) 0.7523(2) 0.1074(2) 0.0429(9) Uani 1 1 d . . .
H35A H 0.0840 0.7488 0.1551 0.064 Uiso 1 1 calc R . .
H35B H -0.0206 0.7918 0.1188 0.064 Uiso 1 1 calc R . .
H35C H 0.0906 0.7677 0.0678 0.064 Uiso 1 1 calc R . .
C33 C -0.1461(3) 0.4747(2) 0.0637(2) 0.0362(8) Uani 1 1 d . . .
H33A H -0.0701 0.4716 0.0931 0.054 Uiso 1 1 calc R . .
H33B H -0.1281 0.4957 0.0155 0.054 Uiso 1 1 calc R . .
H33C H -0.1905 0.4218 0.0507 0.054 Uiso 1 1 calc R . .
C32 C -0.0366(3) 0.6700(2) 0.07598(19) 0.0333(7) Uani 1 1 d . . .
H32 H 0.0241 0.6318 0.0625 0.040 Uiso 1 1 calc R . .
C43 C 0.0618(3) 0.7345(2) 0.4662(2) 0.0408(8) Uani 1 1 d . . .
H43 H 0.1131 0.6902 0.4555 0.049 Uiso 1 1 calc R . .
C41 C 0.2977(3) 0.6382(2) 0.1369(2) 0.0337(7) Uani 1 1 d . . .
H41A H 0.2165 0.6389 0.1129 0.051 Uiso 1 1 calc R . .
H41B H 0.3266 0.5870 0.1197 0.051 Uiso 1 1 calc R . .
H41C H 0.3533 0.6802 0.1211 0.051 Uiso 1 1 calc R . .
C19 C 0.4048(3) -0.03580(19) 0.3478(2) 0.0348(8) Uani 1 1 d . . .
H19 H 0.3260 -0.0571 0.3185 0.042 Uiso 1 1 calc R . .
C38 C 0.2922(2) 0.6518(2) 0.22786(19) 0.0294(7) Uani 1 1 d . . .
H38 H 0.2678 0.7059 0.2432 0.035 Uiso 1 1 calc R . .
C27 C -0.1705(3) 0.4625(2) 0.4227(2) 0.0346(7) Uani 1 1 d . . .
H27 H -0.1385 0.4309 0.4570 0.042 Uiso 1 1 calc R . .
C48 C -0.1021(3) 0.8982(2) 0.4224(3) 0.0510(10) Uani 1 1 d . . .
H48A H -0.0256 0.9240 0.4074 0.077 Uiso 1 1 calc R . .
H48B H -0.0939 0.8907 0.4771 0.077 Uiso 1 1 calc R . .
H48C H -0.1671 0.9314 0.4159 0.077 Uiso 1 1 calc R . .
C28 C -0.2973(3) 0.4612(2) 0.4109(2) 0.0339(7) Uani 1 1 d . . .
H28 H -0.3508 0.4291 0.4376 0.041 Uiso 1 1 calc R . .
C6 C 0.3613(3) 0.27650(19) 0.3361(2) 0.0343(7) Uani 1 1 d . . .
H6 H 0.3104 0.2782 0.2913 0.041 Uiso 1 1 calc R . .
C29 C -0.3436(3) 0.50768(19) 0.35953(19) 0.0309(7) Uani 1 1 d . . .
H29 H -0.4288 0.5065 0.3510 0.037 Uiso 1 1 calc R . .
C47 C -0.2558(3) 0.7742(2) 0.3914(3) 0.0472(10) Uani 1 1 d . . .
H47A H -0.2742 0.7233 0.3573 0.071 Uiso 1 1 calc R . .
H47B H -0.3209 0.8072 0.3847 0.071 Uiso 1 1 calc R . .
H47C H -0.2492 0.7656 0.4459 0.071 Uiso 1 1 calc R . .
C36 C -0.1123(3) 0.6741(3) -0.0012(2) 0.0467(9) Uani 1 1 d . . .
H36A H -0.1567 0.6222 -0.0205 0.070 Uiso 1 1 calc R . .
H36B H -0.0575 0.6894 -0.0405 0.070 Uiso 1 1 calc R . .
H36C H -0.1699 0.7132 0.0093 0.070 Uiso 1 1 calc R . .
C42 C 0.4229(3) 0.6521(2) 0.2662(2) 0.0398(8) Uani 1 1 d . . .
H42A H 0.4197 0.6611 0.3232 0.060 Uiso 1 1 calc R . .
H42B H 0.4776 0.6943 0.2500 0.060 Uiso 1 1 calc R . .
H42C H 0.4528 0.6011 0.2495 0.060 Uiso 1 1 calc R . .
C45 C -0.0421(4) 0.7058(2) 0.5174(2) 0.0473(9) Uani 1 1 d . . .
H45A H -0.0932 0.6608 0.4874 0.071 Uiso 1 1 calc R . .
H45B H -0.0914 0.7489 0.5327 0.071 Uiso 1 1 calc R . .
H45C H -0.0064 0.6898 0.5643 0.071 Uiso 1 1 calc R . .
C21 C 0.5220(3) -0.0603(2) 0.1825(2) 0.0439(9) Uani 1 1 d . . .
H21 H 0.5353 -0.0304 0.1379 0.053 Uiso 1 1 calc R A 1
C46 C 0.1456(3) 0.8057(3) 0.5135(2) 0.0563(11) Uani 1 1 d . . .
H46A H 0.2106 0.8227 0.4810 0.084 Uiso 1 1 calc R . .
H46B H 0.1811 0.7896 0.5603 0.084 Uiso 1 1 calc R . .
H46C H 0.0977 0.8495 0.5288 0.084 Uiso 1 1 calc R . .
C10 C -0.0142(3) 0.0354(3) 0.2101(2) 0.0509(10) Uani 1 1 d . . .
H10A H -0.0104 -0.0033 0.1630 0.076 Uiso 1 1 calc R . .
H10B H -0.0456 0.0827 0.1959 0.076 Uiso 1 1 calc R . .
H10C H -0.0680 0.0125 0.2462 0.076 Uiso 1 1 calc R . .
C8 C 0.2405(3) 0.0290(3) 0.0858(3) 0.0731(16) Uani 1 1 d . . .
H8 H 0.3197 0.0063 0.0866 0.088 Uiso 1 1 calc R B 1
C34 C -0.3478(3) 0.5352(2) 0.0684(2) 0.0459(9) Uani 1 1 d . . .
H34A H -0.3966 0.5700 0.1008 0.069 Uiso 1 1 calc R . .
H34B H -0.3924 0.4824 0.0556 0.069 Uiso 1 1 calc R . .
H34C H -0.3311 0.5565 0.0202 0.069 Uiso 1 1 calc R . .
C9 C 0.1092(4) 0.1192(4) 0.3262(3) 0.0785(16) Uani 1 1 d . . .
H9A H 0.1902 0.1333 0.3521 0.118 Uiso 1 1 calc R . .
H9B H 0.0546 0.0957 0.3616 0.118 Uiso 1 1 calc R . .
H9C H 0.0781 0.1668 0.3125 0.118 Uiso 1 1 calc R . .
C16 C 0.5227(3) 0.2958(3) 0.0425(2) 0.0501(10) Uani 1 1 d . . .
H16A H 0.4845 0.2491 0.0074 0.075 Uiso 1 1 calc R . .
H16B H 0.6090 0.3044 0.0327 0.075 Uiso 1 1 calc R . .
H16C H 0.4834 0.3421 0.0332 0.075 Uiso 1 1 calc R . .
C22 C 0.3750(5) 0.0227(3) 0.4186(3) 0.0709(14) Uani 1 1 d . . .
H22A H 0.3409 0.0674 0.4005 0.106 Uiso 1 1 calc R . .
H22B H 0.4493 0.0419 0.4512 0.106 Uiso 1 1 calc R . .
H22C H 0.3158 -0.0039 0.4491 0.106 Uiso 1 1 calc R . .
C23A C 0.3854(7) -0.1173(5) 0.1684(4) 0.0467(18) Uani 0.50 1 d P C 1
H23A H 0.3207 -0.0837 0.1630 0.070 Uiso 0.50 1 calc PR C 1
H23B H 0.3718 -0.1449 0.2131 0.070 Uiso 0.50 1 calc PR C 1
H23C H 0.3853 -0.1560 0.1208 0.070 Uiso 0.50 1 calc PR C 1
C23B C 0.4922(7) -0.1502(4) 0.1795(6) 0.068(3) Uani 0.50 1 d P C 2
H23D H 0.4089 -0.1617 0.1946 0.102 Uiso 0.50 1 calc PR C 2
H23E H 0.5485 -0.1688 0.2157 0.102 Uiso 0.50 1 calc PR C 2
H23F H 0.5004 -0.1771 0.1264 0.102 Uiso 0.50 1 calc PR C 2
C24A C 0.6174(7) -0.1109(5) 0.1884(5) 0.0508(19) Uani 0.50 1 d P C 1
H24A H 0.6963 -0.0788 0.1952 0.076 Uiso 0.50 1 calc PR C 1
H24B H 0.6147 -0.1496 0.1407 0.076 Uiso 0.50 1 calc PR C 1
H24C H 0.6054 -0.1385 0.2334 0.076 Uiso 0.50 1 calc PR C 1
C24B C 0.6672(5) -0.0520(4) 0.1527(5) 0.0422(19) Uani 0.50 1 d P C 2
H24D H 0.6950 0.0037 0.1519 0.063 Uiso 0.50 1 calc PR C 2
H24E H 0.6693 -0.0820 0.1003 0.063 Uiso 0.50 1 calc PR C 2
H24F H 0.7205 -0.0729 0.1890 0.063 Uiso 0.50 1 calc PR C 2
C11A C 0.1485(8) -0.0337(6) 0.0511(7) 0.063(3) Uani 0.50 1 d P D 1
H11A H 0.1366 -0.0731 0.0861 0.095 Uiso 0.50 1 calc PR D 1
H11B H 0.1746 -0.0587 0.0010 0.095 Uiso 0.50 1 calc PR D 1
H11C H 0.0720 -0.0117 0.0427 0.095 Uiso 0.50 1 calc PR D 1
C11B C 0.2168(7) -0.0684(6) 0.1174(6) 0.084(4) Uani 0.50 1 d P D 2
H11D H 0.2768 -0.0711 0.1595 0.126 Uiso 0.50 1 calc PR D 2
H11E H 0.2260 -0.1096 0.0732 0.126 Uiso 0.50 1 calc PR D 2
H11F H 0.1350 -0.0764 0.1362 0.126 Uiso 0.50 1 calc PR D 2
C12A C 0.2420(8) 0.0902(5) 0.0090(5) 0.055(2) Uani 0.50 1 d P D 1
H12A H 0.3020 0.1365 0.0236 0.082 Uiso 0.50 1 calc PR D 1
H12B H 0.1615 0.1073 0.0018 0.082 Uiso 0.50 1 calc PR D 1
H12C H 0.2634 0.0596 -0.0398 0.082 Uiso 0.50 1 calc PR D 1
C12B C 0.1569(8) 0.0356(15) 0.0240(6) 0.151(9) Uani 0.50 1 d P D 2
H12D H 0.1726 0.0880 0.0085 0.227 Uiso 0.50 1 calc PR D 2
H12E H 0.0740 0.0284 0.0412 0.227 Uiso 0.50 1 calc PR D 2
H12F H 0.1664 -0.0050 -0.0207 0.227 Uiso 0.50 1 calc PR D 2
Cl5 Cl 0.23714(6) 0.56203(5) 0.37642(5) 0.03156(18) Uani 1 1 d . . .
Si5 Si -0.02829(7) 0.62795(5) 0.27885(5) 0.02416(18) Uani 1 1 d . . .
Cl4 Cl -0.26257(7) 0.71411(6) 0.17685(5) 0.0416(2) Uani 1 1 d . . .
Si7 Si 0.17014(7) 0.57889(5) 0.26327(5) 0.02431(18) Uani 1 1 d . . .
Si8 Si -0.00042(7) 0.75319(5) 0.36597(5) 0.02749(19) Uani 1 1 d . . .
Si6 Si -0.13408(7) 0.63132(6) 0.15375(5) 0.0282(2) Uani 1 1 d . . .
Cl6 Cl 0.13994(8) 0.82380(5) 0.31995(6) 0.0441(2) Uani 1 1 d . . .
Si1 Si 0.43595(7) 0.13248(5) 0.24530(5) 0.02216(17) Uani 1 1 d . . .
Si3 Si 0.56605(6) 0.18768(5) 0.15420(5) 0.02189(17) Uani 1 1 d . C .
Si4 Si 0.50540(7) 0.01169(5) 0.27651(5) 0.02655(19) Uani 1 1 d . C .
Si2 Si 0.23370(7) 0.09648(6) 0.18270(5) 0.0292(2) Uani 1 1 d . C .
Cl2 Cl 0.55026(7) 0.10369(5) 0.04955(5) 0.0410(2) Uani 1 1 d . . .
Cl3 Cl 0.68076(7) 0.04185(5) 0.33379(6) 0.0437(2) Uani 1 1 d . . .
Cl1 Cl 0.16965(10) 0.20198(7) 0.15487(8) 0.0727(4) Uani 1 1 d . . .


_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
C1 C2 1.400(4) . ?
C1 C6 1.404(4) . ?
C1 Si1 1.903(3) . ?
C2 C3 1.378(4) . ?
C14 C18 1.529(5) . ?
C14 C17 1.532(5) . ?
C14 Si3 1.889(3) . ?
C3 C4 1.378(5) . ?
C7 C9 1.534(6) . ?
C7 C10 1.538(4) . ?
C7 Si2 1.880(3) . ?
C15 C13 1.540(5) . ?
C13 C16 1.533(5) . ?
C13 Si3 1.886(3) . ?
C4 C5 1.376(5) . ?
C5 C6 1.387(5) . ?
C25 C26 1.397(4) . ?
C25 C30 1.400(4) . ?
C25 Si5 1.905(3) . ?
C39 C37 1.536(4) . ?
C31 C33 1.529(5) . ?
C31 C34 1.536(4) . ?
C31 Si6 1.897(4) . ?
C40 C37 1.531(4) . ?
C44 C47 1.527(5) . ?
C44 C48 1.527(5) . ?
C44 Si8 1.885(3) . ?
C20 C19 1.532(4) . ?
C30 C29 1.391(4) . ?
C37 Si7 1.883(3) . ?
C26 C27 1.381(4) . ?
C35 C32 1.535(5) . ?
C32 C36 1.536(4) . ?
C32 Si6 1.877(3) . ?
C43 C46 1.532(5) . ?
C43 C45 1.537(5) . ?
C43 Si8 1.892(4) . ?
C41 C38 1.534(4) . ?
C19 C22 1.507(6) . ?
C19 Si4 1.877(3) . ?
C38 C42 1.539(4) . ?
C38 Si7 1.893(3) . ?
C27 C28 1.384(4) . ?
C28 C29 1.375(5) . ?
C21 C24A 1.421(8) . ?
C21 C23B 1.511(8) . ?
C21 C23A 1.671(8) . ?
C21 C24B 1.675(6) . ?
C21 Si4 1.885(4) . ?
C8 C12B 1.389(12) . ?
C8 C11A 1.419(9) . ?
C8 C12A 1.783(10) . ?
C8 C11B 1.803(13) . ?
C8 Si2 1.865(4) . ?
Cl5 Si7 2.1012(11) . ?
Si5 Si8 2.3771(12) . ?
Si5 Si6 2.3905(11) . ?
Si5 Si7 2.4020(10) . ?
Cl4 Si6 2.0862(11) . ?
Si8 Cl6 2.0874(12) . ?
Si1 Si3 2.3668(12) . ?
Si1 Si4 2.3738(11) . ?
Si1 Si2 2.3839(11) . ?
Si3 Cl2 2.0920(11) . ?
Si4 Cl3 2.0850(10) . ?
Si2 Cl1 2.0916(14) . ?

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
C2 C1 C6 116.7(3) . . ?
C2 C1 Si1 122.3(2) . . ?
C6 C1 Si1 121.0(2) . . ?
C3 C2 C1 121.8(3) . . ?
C18 C14 C17 111.3(2) . . ?
C18 C14 Si3 112.5(2) . . ?
C17 C14 Si3 115.5(2) . . ?
C4 C3 C2 120.4(3) . . ?
C9 C7 C10 109.1(3) . . ?
C9 C7 Si2 111.8(3) . . ?
C10 C7 Si2 113.5(3) . . ?
C16 C13 C15 111.3(3) . . ?
C16 C13 Si3 114.7(2) . . ?
C15 C13 Si3 110.6(2) . . ?
C5 C4 C3 119.4(3) . . ?
C4 C5 C6 120.5(3) . . ?
C26 C25 C30 117.1(3) . . ?
C26 C25 Si5 122.5(2) . . ?
C30 C25 Si5 120.3(2) . . ?
C33 C31 C34 110.3(3) . . ?
C33 C31 Si6 111.5(2) . . ?
C34 C31 Si6 114.5(2) . . ?
C47 C44 C48 110.9(3) . . ?
C47 C44 Si8 114.6(2) . . ?
C48 C44 Si8 112.6(2) . . ?
C29 C30 C25 121.0(3) . . ?
C40 C37 C39 109.9(3) . . ?
C40 C37 Si7 113.8(2) . . ?
C39 C37 Si7 112.6(2) . . ?
C27 C26 C25 121.7(3) . . ?
C35 C32 C36 110.2(3) . . ?
C35 C32 Si6 111.9(2) . . ?
C36 C32 Si6 112.7(2) . . ?
C46 C43 C45 110.3(3) . . ?
C46 C43 Si8 114.5(3) . . ?
C45 C43 Si8 112.0(2) . . ?
C22 C19 C20 109.4(3) . . ?
C22 C19 Si4 113.8(2) . . ?
C20 C19 Si4 112.7(2) . . ?
C41 C38 C42 109.4(3) . . ?
C41 C38 Si7 112.3(2) . . ?
C42 C38 Si7 114.2(2) . . ?
C26 C27 C28 120.2(3) . . ?
C29 C28 C27 119.4(3) . . ?
C5 C6 C1 121.2(3) . . ?
C28 C29 C30 120.6(3) . . ?
C24A C21 C23B 58.8(5) . . ?
C24A C21 C23A 109.0(5) . . ?
C23B C21 C23A 50.2(4) . . ?
C24A C21 C24B 49.7(4) . . ?
C23B C21 C24B 102.8(4) . . ?
C23A C21 C24B 143.9(4) . . ?
C24A C21 Si4 114.0(4) . . ?
C23B C21 Si4 120.9(4) . . ?
C23A C21 Si4 103.7(3) . . ?
C24B C21 Si4 111.7(3) . . ?
C12B C8 C11A 56.0(8) . . ?
C12B C8 C12A 46.2(8) . . ?
C11A C8 C12A 99.0(6) . . ?
C12B C8 C11B 111.8(10) . . ?
C11A C8 C11B 55.8(6) . . ?
C12A C8 C11B 150.4(5) . . ?
C12B C8 Si2 118.2(8) . . ?
C11A C8 Si2 126.3(5) . . ?
C12A C8 Si2 107.7(4) . . ?
C11B C8 Si2 100.6(4) . . ?
C25 Si5 Si8 105.28(10) . . ?
C25 Si5 Si6 105.07(9) . . ?
Si8 Si5 Si6 114.66(4) . . ?
C25 Si5 Si7 110.96(9) . . ?
Si8 Si5 Si7 108.36(4) . . ?
Si6 Si5 Si7 112.26(4) . . ?
C37 Si7 C38 111.81(14) . . ?
C37 Si7 Cl5 104.67(10) . . ?
C38 Si7 Cl5 105.48(10) . . ?
C37 Si7 Si5 112.32(9) . . ?
C38 Si7 Si5 114.42(10) . . ?
Cl5 Si7 Si5 107.30(4) . . ?
C44 Si8 C43 115.00(15) . . ?
C44 Si8 Cl6 103.35(11) . . ?
C43 Si8 Cl6 106.71(12) . . ?
C44 Si8 Si5 116.95(11) . . ?
C43 Si8 Si5 108.02(12) . . ?
Cl6 Si8 Si5 105.82(5) . . ?
C32 Si6 C31 111.62(15) . . ?
C32 Si6 Cl4 104.77(11) . . ?
C31 Si6 Cl4 107.01(10) . . ?
C32 Si6 Si5 115.80(10) . . ?
C31 Si6 Si5 110.91(11) . . ?
Cl4 Si6 Si5 106.00(5) . . ?
C1 Si1 Si3 106.62(9) . . ?
C1 Si1 Si4 113.06(10) . . ?
Si3 Si1 Si4 110.43(4) . . ?
C1 Si1 Si2 111.65(9) . . ?
Si3 Si1 Si2 108.50(4) . . ?
Si4 Si1 Si2 106.54(4) . . ?
C13 Si3 C14 114.44(14) . . ?
C13 Si3 Cl2 107.52(12) . . ?
C14 Si3 Cl2 102.73(10) . . ?
C13 Si3 Si1 109.90(10) . . ?
C14 Si3 Si1 114.71(11) . . ?
Cl2 Si3 Si1 106.75(4) . . ?
C19 Si4 C21 112.15(16) . . ?
C19 Si4 Cl3 106.60(11) . . ?
C21 Si4 Cl3 107.55(12) . . ?
C19 Si4 Si1 112.52(10) . . ?
C21 Si4 Si1 110.34(13) . . ?
Cl3 Si4 Si1 107.37(4) . . ?
C8 Si2 C7 114.49(19) . . ?
C8 Si2 Cl1 106.10(19) . . ?
C7 Si2 Cl1 104.11(12) . . ?
C8 Si2 Si1 110.46(12) . . ?
C7 Si2 Si1 113.53(11) . . ?
Cl1 Si2 Si1 107.42(5) . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        26.84
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         1.433
_refine_diff_density_min         -1.116
_refine_diff_density_rms         0.066
_database_code_depnum_ccdc_archive 'CCDC 978107'
