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

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#                                CCDC 
# 
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# 
#  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.
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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data_test

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H0'
_chemical_formula_weight         672.56

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'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   10.6924(14)
_cell_length_b                   13.0351(17)
_cell_length_c                   14.5733(19)
_cell_angle_alpha                100.978(2)
_cell_angle_beta                 90.8674(19)
_cell_angle_gamma                108.058(2)
_cell_volume                     1889.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             672
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  ?
_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            9473
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6609
_reflns_number_gt                4950
_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)+(0.0537P)²+0.2318P] 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         6609
_refine_ls_number_parameters     505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.1130
_refine_ls_wR_factor_gt          0.1015
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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 0.36227(14) 0.30508(12) 0.96611(10) 0.0362(3) Uani 1 1 d . . .
C2 C 0.45078(14) 0.36854(12) 0.91031(10) 0.0354(3) Uani 1 1 d . . .
C3 C 0.57020(15) 0.29645(13) 1.00028(10) 0.0404(4) Uani 1 1 d . . .
C4 C 0.22918(14) 0.29802(13) 0.96335(10) 0.0381(4) Uani 1 1 d . . .
C5 C 0.13419(15) 0.23875(13) 1.02443(11) 0.0400(4) Uani 1 1 d . . .
C6 C 0.40406(15) 0.41681(12) 0.84505(10) 0.0375(3) Uani 1 1 d . . .
C7 C 0.43693(15) 0.25353(13) 1.01944(10) 0.0400(4) Uani 1 1 d . . .
C8 C 0.58546(14) 0.36792(12) 0.93625(10) 0.0376(4) Uani 1 1 d . . .
C9 C -0.10064(15) 0.19294(13) 0.44529(10) 0.0389(4) Uani 1 1 d . . .
C10 C 0.48686(15) 0.47106(14) 0.77522(10) 0.0412(4) Uani 1 1 d . . .
C11 C 0.06760(15) 0.11170(13) 0.41892(10) 0.0391(4) Uani 1 1 d . . .
C12 C 0.03659(14) 0.20182(13) 0.47439(10) 0.0383(4) Uani 1 1 d . . .
C13 C -0.05415(15) 0.03848(13) 0.36080(10) 0.0397(4) Uani 1 1 d . . .
C14 C 0.67480(16) 0.27260(15) 1.04105(12) 0.0486(4) Uani 1 1 d . . .
C15 C 0.09131(16) 0.36540(13) 0.60963(10) 0.0423(4) Uani 1 1 d . . .
C16 C 0.23758(15) 0.01830(14) 0.36405(11) 0.0432(4) Uani 1 1 d . . .
C17 C 0.27010(15) 0.40748(14) 0.84252(11) 0.0426(4) Uani 1 1 d . . .
H17 H 0.2367 0.4402 0.8008 0.051 Uiso 1 1 calc R . .
C18 C -0.14960(15) 0.09330(13) 0.37827(10) 0.0394(4) Uani 1 1 d . . .
C19 C 0.18595(15) 0.35094(13) 0.90034(11) 0.0429(4) Uani 1 1 d . . .
H19 H 0.0979 0.3480 0.8973 0.052 Uiso 1 1 calc R . .
C20 C 0.19528(15) 0.10443(14) 0.42590(11) 0.0420(4) Uani 1 1 d . . .
C21 C 0.12831(15) 0.27931(13) 0.54315(10) 0.0412(4) Uani 1 1 d . . .
C22 C -0.01195(16) 0.33262(15) 0.66565(11) 0.0501(4) Uani 1 1 d . . .
H22 H -0.0566 0.2579 0.6605 0.060 Uiso 1 1 calc R . .
C23 C -0.27859(15) 0.05257(15) 0.33487(11) 0.0455(4) Uani 1 1 d . . .
C24 C 0.71148(15) 0.42165(14) 0.91653(11) 0.0439(4) Uani 1 1 d . . .
H24 H 0.7261 0.4706 0.8760 0.053 Uiso 1 1 calc R . .
C25 C 0.29971(16) -0.04554(14) 0.40108(12) 0.0503(4) Uani 1 1 d . . .
H25 H 0.3142 -0.0351 0.4658 0.060 Uiso 1 1 calc R . .
C26 C 0.80289(16) 0.32881(16) 1.01815(12) 0.0534(5) Uani 1 1 d . . .
H26 H 0.8761 0.3166 1.0434 0.064 Uiso 1 1 calc R . .
C27 C 0.28616(16) 0.18485(15) 0.49342(11) 0.0492(4) Uani 1 1 d . . .
H27 H 0.3715 0.1818 0.4998 0.059 Uiso 1 1 calc R . .
C28 C -0.18165(16) 0.25662(14) 0.46652(11) 0.0462(4) Uani 1 1 d . . .
H28 H -0.1519 0.3237 0.5090 0.055 Uiso 1 1 calc R . .
C29 C 0.02078(16) 0.15399(14) 0.98605(13) 0.0504(4) Uani 1 1 d . . .
H29 H 0.0042 0.1325 0.9213 0.061 Uiso 1 1 calc R . .
C30 C 0.81896(16) 0.40074(15) 0.95930(12) 0.0501(4) Uani 1 1 d . . .
H30 H 0.9042 0.4379 0.9465 0.060 Uiso 1 1 calc R . .
C31 C -0.09237(17) -0.06339(14) 0.30214(11) 0.0481(4) Uani 1 1 d . . .
H31 H -0.0336 -0.1033 0.2909 0.058 Uiso 1 1 calc R . .
C32 C 0.56368(18) 0.41840(17) 0.72068(12) 0.0565(5) Uani 1 1 d . . .
H32 H 0.5662 0.3503 0.7297 0.068 Uiso 1 1 calc R . .
C33 C 0.15580(17) 0.26963(15) 1.12180(12) 0.0503(4) Uani 1 1 d . . .
H33 H 0.2311 0.3267 1.1489 0.060 Uiso 1 1 calc R . .
C34 C -0.35980(16) 0.11982(16) 0.35954(12) 0.0524(4) Uani 1 1 d . . .
H34 H -0.4461 0.0972 0.3330 0.063 Uiso 1 1 calc R . .
C35 C 0.25377(16) 0.26867(15) 0.55102(11) 0.0485(4) Uani 1 1 d . . .
H35 H 0.3170 0.3191 0.5960 0.058 Uiso 1 1 calc R . .
C36 C 0.22034(17) 0.00206(16) 0.26686(12) 0.0540(5) Uani 1 1 d . . .
H36 H 0.1808 0.0449 0.2403 0.065 Uiso 1 1 calc R . .
C37 C 0.48336(17) 0.57167(15) 0.75883(12) 0.0524(4) Uani 1 1 d . . .
H37 H 0.4314 0.6075 0.7937 0.063 Uiso 1 1 calc R . .
C38 C -0.31128(17) 0.21804(16) 0.42243(12) 0.0534(5) Uani 1 1 d . . .
H38 H -0.3658 0.2613 0.4368 0.064 Uiso 1 1 calc R . .
C39 C 0.40676(17) 0.17841(15) 1.07669(12) 0.0517(4) Uani 1 1 d . . .
H39 H 0.3199 0.1468 1.0895 0.062 Uiso 1 1 calc R . .
C40 C 0.34030(18) -0.12426(16) 0.34329(14) 0.0592(5) Uani 1 1 d . . .
H40 H 0.3815 -0.1664 0.3693 0.071 Uiso 1 1 calc R . .
C41 C 0.26107(17) -0.07671(17) 0.20921(13) 0.0596(5) Uani 1 1 d . . .
H41 H 0.2484 -0.0864 0.1445 0.072 Uiso 1 1 calc R . .
C42 C -0.04904(19) 0.40868(18) 0.72836(13) 0.0625(5) Uani 1 1 d . . .
H42 H -0.1192 0.3854 0.7645 0.075 Uiso 1 1 calc R . .
C43 C -0.04579(19) 0.13144(17) 1.13919(15) 0.0625(5) Uani 1 1 d . . .
H43 H -0.1058 0.0952 1.1772 0.075 Uiso 1 1 calc R . .
C44 C -0.31232(17) -0.05150(16) 0.27309(12) 0.0547(5) Uani 1 1 d . . .
H44 H -0.3961 -0.0823 0.2420 0.066 Uiso 1 1 calc R . .
C45 C 0.06591(19) 0.21596(17) 1.17857(13) 0.0587(5) Uani 1 1 d . . .
H45 H 0.0812 0.2372 1.2434 0.070 Uiso 1 1 calc R . .
C46 C 0.32003(17) -0.14069(16) 0.24683(14) 0.0591(5) Uani 1 1 d . . .
H46 H 0.3461 -0.1945 0.2079 0.071 Uiso 1 1 calc R . .
C47 C 0.1589(2) 0.47662(15) 0.62007(12) 0.0591(5) Uani 1 1 d . . .
H47 H 0.2294 0.5002 0.5843 0.071 Uiso 1 1 calc R . .
C48 C -0.22269(17) -0.10688(15) 0.25894(12) 0.0559(5) Uani 1 1 d . . .
H48 H -0.2482 -0.1760 0.2193 0.067 Uiso 1 1 calc R . .
C49 C 0.63935(19) 0.19602(17) 1.10081(13) 0.0624(5) Uani 1 1 d . . .
H49 H 0.7045 0.1770 1.1299 0.075 Uiso 1 1 calc R . .
C50 C -0.06806(18) 0.10099(16) 1.04336(15) 0.0606(5) Uani 1 1 d . . .
H50 H -0.1437 0.0441 1.0167 0.073 Uiso 1 1 calc R . .
C51 C 0.5560(2) 0.61937(19) 0.69138(15) 0.0718(6) Uani 1 1 d . . .
H51 H 0.5529 0.6870 0.6815 0.086 Uiso 1 1 calc R . .
C52 C 0.51010(19) 0.14987(17) 1.11597(14) 0.0632(5) Uani 1 1 d . . .
H52 H 0.4892 0.0977 1.1536 0.076 Uiso 1 1 calc R . .
C53 C 0.0175(2) 0.51898(19) 0.73767(14) 0.0722(6) Uani 1 1 d . . .
H53 H -0.0077 0.5705 0.7801 0.087 Uiso 1 1 calc R . .
C54 C 0.1213(3) 0.55349(17) 0.68431(14) 0.0747(6) Uani 1 1 d . . .
H54 H 0.1666 0.6283 0.6910 0.090 Uiso 1 1 calc R . .
C55 C 0.6365(2) 0.4665(2) 0.65306(14) 0.0763(6) Uani 1 1 d . . .
H55 H 0.6879 0.4308 0.6172 0.092 Uiso 1 1 calc R . .
C56 C 0.6328(2) 0.5671(2) 0.63900(15) 0.0843(7) Uani 1 1 d . . .
H56 H 0.6823 0.5997 0.5941 0.101 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
C1 C4 1.397(2) . ?
C1 C2 1.427(2) . ?
C1 C7 1.485(2) . ?
C2 C6 1.399(2) . ?
C2 C8 1.486(2) . ?
C3 C14 1.402(2) . ?
C3 C7 1.414(2) . ?
C3 C8 1.417(2) . ?
C4 C19 1.399(2) . ?
C4 C5 1.491(2) . ?
C5 C29 1.385(2) . ?
C5 C33 1.394(2) . ?
C6 C17 1.399(2) . ?
C6 C10 1.494(2) . ?
C7 C39 1.372(2) . ?
C8 C24 1.376(2) . ?
C9 C28 1.375(2) . ?
C9 C18 1.412(2) . ?
C9 C12 1.484(2) . ?
C10 C37 1.389(2) . ?
C10 C32 1.392(2) . ?
C11 C20 1.401(2) . ?
C11 C12 1.425(2) . ?
C11 C13 1.487(2) . ?
C12 C21 1.399(2) . ?
C13 C31 1.372(2) . ?
C13 C18 1.417(2) . ?
C14 C49 1.416(3) . ?
C14 C26 1.417(2) . ?
C15 C47 1.382(2) . ?
C15 C22 1.391(2) . ?
C15 C21 1.492(2) . ?
C16 C25 1.389(2) . ?
C16 C36 1.392(2) . ?
C16 C20 1.490(2) . ?
C17 C19 1.383(2) . ?
C18 C23 1.406(2) . ?
C20 C27 1.399(2) . ?
C21 C35 1.396(2) . ?
C22 C42 1.373(2) . ?
C23 C44 1.415(2) . ?
C23 C34 1.419(2) . ?
C24 C30 1.421(2) . ?
C25 C40 1.382(2) . ?
C26 C30 1.362(3) . ?
C27 C35 1.383(2) . ?
C28 C38 1.416(2) . ?
C29 C50 1.383(2) . ?
C31 C48 1.417(2) . ?
C32 C55 1.388(3) . ?
C33 C45 1.388(2) . ?
C34 C38 1.369(3) . ?
C36 C41 1.382(2) . ?
C37 C51 1.383(2) . ?
C39 C52 1.415(2) . ?
C40 C46 1.384(3) . ?
C41 C46 1.372(3) . ?
C42 C53 1.371(3) . ?
C43 C50 1.373(3) . ?
C43 C45 1.376(3) . ?
C44 C48 1.364(2) . ?
C47 C54 1.395(3) . ?
C49 C52 1.366(3) . ?
C51 C56 1.374(3) . ?
C53 C54 1.374(3) . ?
C55 C56 1.378(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 C1 C2 120.90(13) . . ?
C4 C1 C7 130.73(14) . . ?
C2 C1 C7 108.37(12) . . ?
C6 C2 C1 120.70(13) . . ?
C6 C2 C8 131.92(14) . . ?
C1 C2 C8 107.38(12) . . ?
C14 C3 C7 124.02(15) . . ?
C14 C3 C8 124.16(15) . . ?
C7 C3 C8 111.81(13) . . ?
C1 C4 C19 117.13(14) . . ?
C1 C4 C5 123.15(13) . . ?
C19 C4 C5 119.71(13) . . ?
C29 C5 C33 118.41(15) . . ?
C29 C5 C4 120.95(14) . . ?
C33 C5 C4 120.61(15) . . ?
C17 C6 C2 117.25(14) . . ?
C17 C6 C10 118.88(13) . . ?
C2 C6 C10 123.77(13) . . ?
C39 C7 C3 118.05(14) . . ?
C39 C7 C1 136.15(15) . . ?
C3 C7 C1 105.78(13) . . ?
C24 C8 C3 117.88(14) . . ?
C24 C8 C2 135.76(15) . . ?
C3 C8 C2 106.27(13) . . ?
C28 C9 C18 118.28(14) . . ?
C28 C9 C12 135.88(15) . . ?
C18 C9 C12 105.82(13) . . ?
C37 C10 C32 118.18(16) . . ?
C37 C10 C6 121.19(14) . . ?
C32 C10 C6 120.51(15) . . ?
C20 C11 C12 120.48(14) . . ?
C20 C11 C13 131.66(14) . . ?
C12 C11 C13 107.86(12) . . ?
C21 C12 C11 121.15(14) . . ?
C21 C12 C9 130.70(14) . . ?
C11 C12 C9 108.15(13) . . ?
C31 C13 C18 117.92(15) . . ?
C31 C13 C11 136.31(15) . . ?
C18 C13 C11 105.72(13) . . ?
C3 C14 C49 115.88(16) . . ?
C3 C14 C26 116.09(16) . . ?
C49 C14 C26 128.02(16) . . ?
C47 C15 C22 118.60(16) . . ?
C47 C15 C21 122.41(15) . . ?
C22 C15 C21 118.96(15) . . ?
C25 C16 C36 117.80(15) . . ?
C25 C16 C20 121.28(15) . . ?
C36 C16 C20 120.88(15) . . ?
C19 C17 C6 121.77(14) . . ?
C23 C18 C9 123.90(15) . . ?
C23 C18 C13 123.94(15) . . ?
C9 C18 C13 112.16(13) . . ?
C17 C19 C4 122.01(14) . . ?
C27 C20 C11 116.94(15) . . ?
C27 C20 C16 119.81(14) . . ?
C11 C20 C16 123.23(14) . . ?
C35 C21 C12 117.28(14) . . ?
C35 C21 C15 121.12(14) . . ?
C12 C21 C15 121.48(14) . . ?
C42 C22 C15 121.13(18) . . ?
C18 C23 C44 115.97(15) . . ?
C18 C23 C34 116.11(15) . . ?
C44 C23 C34 127.91(15) . . ?
C8 C24 C30 118.64(16) . . ?
C40 C25 C16 121.00(17) . . ?
C30 C26 C14 120.14(16) . . ?
C35 C27 C20 122.46(15) . . ?
C9 C28 C38 118.71(16) . . ?
C50 C29 C5 120.51(17) . . ?
C26 C30 C24 123.01(16) . . ?
C13 C31 C48 118.98(16) . . ?
C55 C32 C10 120.70(19) . . ?
C45 C33 C5 120.57(17) . . ?
C38 C34 C23 120.07(15) . . ?
C27 C35 C21 121.45(15) . . ?
C41 C36 C16 121.08(17) . . ?
C51 C37 C10 120.98(18) . . ?
C34 C38 C28 122.86(16) . . ?
C7 C39 C52 118.89(17) . . ?
C25 C40 C46 120.37(18) . . ?
C46 C41 C36 120.47(18) . . ?
C53 C42 C22 119.99(19) . . ?
C50 C43 C45 119.54(17) . . ?
C48 C44 C23 120.39(16) . . ?
C43 C45 C33 120.21(18) . . ?
C41 C46 C40 119.26(17) . . ?
C15 C47 C54 120.00(18) . . ?
C44 C48 C31 122.70(16) . . ?
C52 C49 C14 120.43(16) . . ?
C43 C50 C29 120.77(18) . . ?
C56 C51 C37 120.2(2) . . ?
C49 C52 C39 122.57(18) . . ?
C42 C53 C54 120.06(19) . . ?
C53 C54 C47 120.20(19) . . ?
C56 C55 C32 120.0(2) . . ?
C51 C56 C55 120.0(2) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.174
_refine_diff_density_min         -0.165
_refine_diff_density_rms         0.034
_database_code_depnum_ccdc_archive 'CCDC 971315'
#######################################################################
#
#                 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_p

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C H N O Si'
_chemical_formula_weight         71.12

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'
N N 0.0061 0.0033 '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'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   14.380(5)
_cell_length_b                   24.740(9)
_cell_length_c                   11.665(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.271(7)
_cell_angle_gamma                90.00
_cell_volume                     4107(3)
_cell_formula_units_Z            37
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.064
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1332
_exptl_absorpt_coefficient_mu    0.337
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(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  ?
_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            13368
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_sigmaI/netI    0.1005
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7036
_reflns_number_gt                3190
_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)+(0.0988P)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     SHELXL
_refine_ls_extinction_coef       0.0019(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7036
_refine_ls_number_parameters     535
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1574
_refine_ls_R_factor_gt           0.0664
_refine_ls_wR_factor_ref         0.2085
_refine_ls_wR_factor_gt          0.1610
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_restrained_S_all      0.950
_refine_ls_shift/su_max          0.007
_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
Si1 Si 0.33432(8) 0.38092(4) 0.42925(9) 0.0525(4) Uani 1 1 d . . .
C1 C 0.2268(3) 0.28800(16) 0.5017(3) 0.0472(10) Uani 1 1 d . . .
C2 C 0.1561(3) 0.26840(15) 0.5598(3) 0.0501(10) Uani 1 1 d . . .
C3 C 0.2927(3) 0.24864(14) 0.4591(3) 0.0466(10) Uani 1 1 d . . .
C4 C 0.5306(3) 0.42988(16) 0.7162(3) 0.0547(11) Uani 1 1 d . . .
C5 C 0.1038(3) 0.35900(16) 0.5978(3) 0.0507(10) Uani 1 1 d . . .
C6 C 0.1715(3) 0.37723(16) 0.5324(3) 0.0516(10) Uani 1 1 d . . .
H6 H 0.1736 0.4141 0.5179 0.062 Uiso 1 1 calc R . .
C7 C 0.1636(3) 0.16195(17) 0.5657(4) 0.0657(12) Uani 1 1 d . . .
H7 H 0.2099 0.1572 0.5186 0.079 Uiso 1 1 calc R . .
C8 C 0.2366(2) 0.34454(15) 0.4869(3) 0.0456(9) Uani 1 1 d . . .
C9 C 0.3726(3) 0.23150(15) 0.5300(3) 0.0530(10) Uani 1 1 d . . .
H9 H 0.3865 0.2454 0.6046 0.064 Uiso 1 1 calc R . .
C10 C 0.4342(3) 0.38889(15) 0.5522(3) 0.0505(10) Uani 1 1 d . . .
C11 C 0.5001(3) 0.34699(16) 0.5631(3) 0.0544(10) Uani 1 1 d . . .
H11 H 0.4906 0.3191 0.5093 0.065 Uiso 1 1 calc R . .
C12 C 0.4500(3) 0.43096(15) 0.6341(3) 0.0514(10) Uani 1 1 d . . .
C13 C 0.3823(3) 0.47621(16) 0.6346(3) 0.0559(11) Uani 1 1 d . . .
C14 C 0.0619(3) 0.21658(19) 0.6598(4) 0.0653(12) Uani 1 1 d . . .
C15 C 0.0465(3) 0.39837(16) 0.6537(4) 0.0578(11) Uani 1 1 d . . .
C16 C 0.3021(3) 0.47082(17) 0.6853(3) 0.0607(11) Uani 1 1 d . . .
H16 H 0.2901 0.4381 0.7196 0.073 Uiso 1 1 calc R . .
C17 C 0.5667(4) 0.46826(17) 0.8093(4) 0.0628(12) Uani 1 1 d . . .
C18 C 0.0969(3) 0.30359(16) 0.6116(3) 0.0538(11) Uani 1 1 d . . .
C19 C 0.5948(3) 0.38657(17) 0.7229(3) 0.0556(11) Uani 1 1 d . . .
C20 C 0.2723(3) 0.22624(17) 0.3514(4) 0.0673(12) Uani 1 1 d . . .
H20 H 0.2182 0.2367 0.3030 0.081 Uiso 1 1 calc R . .
C21 C 0.6519(4) 0.4471(2) 0.8636(4) 0.0665(13) Uani 1 1 d . . .
C22 C 0.6735(3) 0.3979(2) 0.8156(4) 0.0669(12) Uani 1 1 d . . .
C23 C 0.5785(3) 0.34355(17) 0.6475(3) 0.0586(11) Uani 1 1 d . . .
C24 C 0.0373(3) 0.27063(19) 0.6765(4) 0.0680(13) Uani 1 1 d . . .
C25 C 0.1319(3) 0.21276(16) 0.5888(3) 0.0541(10) Uani 1 1 d . . .
C26 C 0.4106(4) 0.17259(18) 0.3831(5) 0.0779(14) Uani 1 1 d . . .
H26 H 0.4506 0.1472 0.3572 0.093 Uiso 1 1 calc R . .
C27 C 0.4312(3) 0.19435(17) 0.4913(4) 0.0695(12) Uani 1 1 d . . .
H27 H 0.4855 0.1838 0.5391 0.083 Uiso 1 1 calc R . .
C28 C 0.3811(3) 0.34594(17) 0.3096(3) 0.0674(12) Uani 1 1 d . . .
H28A H 0.4109 0.3129 0.3378 0.101 Uiso 1 1 calc R . .
H28B H 0.4261 0.3688 0.2800 0.101 Uiso 1 1 calc R . .
H28C H 0.3305 0.3380 0.2488 0.101 Uiso 1 1 calc R . .
C29 C 0.3313(4) 0.18835(18) 0.3138(4) 0.0802(15) Uani 1 1 d . . .
H29 H 0.3166 0.1734 0.2403 0.096 Uiso 1 1 calc R . .
C31 C 0.3989(4) 0.52606(18) 0.5877(4) 0.0813(15) Uani 1 1 d . . .
H31 H 0.4536 0.5313 0.5551 0.098 Uiso 1 1 calc R . .
C32 C 0.5356(4) 0.5165(2) 0.8492(4) 0.0843(15) Uani 1 1 d . . .
H32 H 0.4783 0.5314 0.8170 0.101 Uiso 1 1 calc R . .
C33 C 0.6324(3) 0.2916(2) 0.6550(4) 0.0770(14) Uani 1 1 d . . .
C34 C -0.0615(5) 0.4712(2) 0.7529(7) 0.109(2) Uani 1 1 d . . .
H34 H -0.1007 0.4945 0.7863 0.131 Uiso 1 1 calc R . .
C35 C 0.7100(5) 0.4717(3) 0.9541(4) 0.0892(17) Uani 1 1 d . . .
C36 C 0.5941(5) 0.5429(2) 0.9416(5) 0.1008(19) Uani 1 1 d . . .
H36 H 0.5744 0.5757 0.9687 0.121 Uiso 1 1 calc R . .
C37 C 0.2392(3) 0.5126(2) 0.6864(4) 0.0772(14) Uani 1 1 d . . .
H37 H 0.1849 0.5081 0.7203 0.093 Uiso 1 1 calc R . .
C38 C 0.0076(4) 0.4446(2) 0.8203(5) 0.0958(17) Uani 1 1 d . . .
H38 H 0.0189 0.4506 0.8998 0.115 Uiso 1 1 calc R . .
C39 C 0.3367(4) 0.56758(19) 0.5885(5) 0.0917(16) Uani 1 1 d . . .
H39 H 0.3489 0.6006 0.5555 0.110 Uiso 1 1 calc R . .
C40 C 0.7556(3) 0.3726(2) 0.8585(4) 0.0822(15) Uani 1 1 d . . .
H40 H 0.7719 0.3397 0.8280 0.099 Uiso 1 1 calc R . .
C41 C 0.1232(4) 0.11694(19) 0.6160(4) 0.0811(15) Uani 1 1 d . . .
H41 H 0.1440 0.0825 0.6004 0.097 Uiso 1 1 calc R . .
C42 C 0.7933(5) 0.4451(3) 0.9973(5) 0.104(2) Uani 1 1 d . . .
H42 H 0.8340 0.4600 1.0583 0.125 Uiso 1 1 calc R . .
C43 C 0.0232(3) 0.1732(2) 0.7125(5) 0.0824(15) Uani 1 1 d . . .
C44 C 0.0619(3) 0.4075(2) 0.7679(5) 0.0844(15) Uani 1 1 d . . .
H44 H 0.1099 0.3889 0.8136 0.101 Uiso 1 1 calc R . .
C45 C 0.6839(6) 0.2775(3) 0.5768(6) 0.179(4) Uani 1 1 d . . .
H45 H 0.6923 0.3023 0.5193 0.215 Uiso 1 1 calc R . .
C46 C -0.0274(3) 0.2811(2) 0.7508(5) 0.1047(19) Uani 1 1 d . . .
H46 H -0.0448 0.3164 0.7643 0.126 Uiso 1 1 calc R . .
C47 C 0.0556(4) 0.1217(2) 0.6858(5) 0.0898(16) Uani 1 1 d . . .
H47 H 0.0308 0.0910 0.7158 0.108 Uiso 1 1 calc R . .
C48 C 0.6779(5) 0.5220(3) 0.9920(5) 0.109(2) Uani 1 1 d . . .
H48 H 0.7142 0.5408 1.0514 0.131 Uiso 1 1 calc R . .
C49 C 0.6205(4) 0.2548(2) 0.7376(6) 0.114(2) Uani 1 1 d . . .
H49 H 0.5847 0.2638 0.7951 0.137 Uiso 1 1 calc R . .
C50 C 0.2577(4) 0.5611(2) 0.6367(5) 0.0871(16) Uani 1 1 d . . .
H50 H 0.2155 0.5896 0.6364 0.104 Uiso 1 1 calc R . .
C51 C -0.0191(4) 0.4282(2) 0.5875(5) 0.125(2) Uani 1 1 d . . .
H51 H -0.0273 0.4244 0.5074 0.150 Uiso 1 1 calc R . .
C52 C -0.0738(6) 0.4643(3) 0.6379(7) 0.167(4) Uani 1 1 d . . .
H52 H -0.1198 0.4840 0.5916 0.201 Uiso 1 1 calc R . .
C53 C 0.8147(4) 0.3974(3) 0.9496(5) 0.0983(19) Uani 1 1 d . . .
H53 H 0.8709 0.3804 0.9787 0.118 Uiso 1 1 calc R . .
C54 C 0.7265(8) 0.2277(4) 0.5751(8) 0.221(6) Uani 1 1 d . . .
H54 H 0.7639 0.2197 0.5186 0.266 Uiso 1 1 calc R . .
C55 C 0.6615(5) 0.2033(3) 0.7374(8) 0.131(2) Uani 1 1 d . . .
H55 H 0.6529 0.1777 0.7934 0.157 Uiso 1 1 calc R . .
C56 C -0.0418(4) 0.1862(3) 0.7887(6) 0.121(2) Uani 1 1 d . . .
H56 H -0.0681 0.1586 0.8278 0.145 Uiso 1 1 calc R . .
C57 C 0.7142(6) 0.1921(3) 0.6527(8) 0.151(3) Uani 1 1 d . . .
H57 H 0.7419 0.1582 0.6504 0.181 Uiso 1 1 calc R . .
C59 C -0.0664(4) 0.2380(3) 0.8055(7) 0.135(3) Uani 1 1 d . . .
H59 H -0.1104 0.2452 0.8546 0.162 Uiso 1 1 calc R . .
C300 C 0.2899(3) 0.44691(15) 0.3676(4) 0.0701(13) Uani 1 1 d . . .
H30A H 0.2418 0.4408 0.3029 0.105 Uiso 1 1 calc R . .
H30B H 0.3407 0.4667 0.3423 0.105 Uiso 1 1 calc R . .
H30C H 0.2644 0.4673 0.4258 0.105 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 C28 1.849(4) . ?
Si1 C300 1.859(4) . ?
Si1 C8 1.873(4) . ?
Si1 C10 1.889(4) . ?
C1 C2 1.387(5) . ?
C1 C8 1.419(5) . ?
C1 C3 1.492(5) . ?
C2 C18 1.413(5) . ?
C2 C25 1.471(5) . ?
C3 C20 1.366(5) . ?
C3 C9 1.382(5) . ?
C4 C12 1.394(5) . ?
C4 C19 1.410(5) . ?
C4 C17 1.479(5) . ?
C5 C18 1.386(5) . ?
C5 C6 1.395(5) . ?
C5 C15 1.487(5) . ?
C6 C8 1.398(5) . ?
C7 C25 1.377(5) . ?
C7 C41 1.421(6) . ?
C9 C27 1.367(5) . ?
C10 C11 1.398(5) . ?
C10 C12 1.409(5) . ?
C11 C23 1.388(5) . ?
C12 C13 1.484(5) . ?
C13 C16 1.376(5) . ?
C13 C31 1.384(5) . ?
C14 C43 1.392(6) . ?
C14 C25 1.396(6) . ?
C14 C24 1.404(6) . ?
C15 C44 1.339(6) . ?
C15 C51 1.349(6) . ?
C16 C37 1.374(6) . ?
C17 C32 1.379(6) . ?
C17 C21 1.397(6) . ?
C18 C24 1.470(6) . ?
C19 C23 1.380(5) . ?
C19 C22 1.475(5) . ?
C20 C29 1.377(6) . ?
C21 C35 1.389(6) . ?
C21 C22 1.395(6) . ?
C22 C40 1.365(6) . ?
C23 C33 1.498(6) . ?
C24 C46 1.383(6) . ?
C26 C29 1.357(6) . ?
C26 C27 1.364(6) . ?
C31 C39 1.363(6) . ?
C32 C36 1.427(7) . ?
C33 C45 1.302(7) . ?
C33 C49 1.353(6) . ?
C34 C52 1.338(8) . ?
C34 C38 1.347(7) . ?
C35 C42 1.395(8) . ?
C35 C48 1.419(8) . ?
C36 C48 1.364(8) . ?
C37 C50 1.377(6) . ?
C38 C44 1.400(6) . ?
C39 C50 1.348(6) . ?
C40 C53 1.403(6) . ?
C41 C47 1.361(6) . ?
C42 C53 1.359(7) . ?
C43 C47 1.405(6) . ?
C43 C56 1.418(7) . ?
C45 C54 1.377(9) . ?
C46 C59 1.401(7) . ?
C49 C55 1.405(8) . ?
C51 C52 1.376(7) . ?
C54 C57 1.294(11) . ?
C55 C57 1.357(9) . ?
C56 C59 1.351(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
C28 Si1 C300 105.1(2) . . ?
C28 Si1 C8 114.77(19) . . ?
C300 Si1 C8 109.10(18) . . ?
C28 Si1 C10 107.60(18) . . ?
C300 Si1 C10 112.54(18) . . ?
C8 Si1 C10 107.81(16) . . ?
C2 C1 C8 119.8(4) . . ?
C2 C1 C3 118.6(3) . . ?
C8 C1 C3 121.6(3) . . ?
C1 C2 C18 121.5(4) . . ?
C1 C2 C25 130.8(4) . . ?
C18 C2 C25 107.5(4) . . ?
C20 C3 C9 118.4(4) . . ?
C20 C3 C1 120.6(4) . . ?
C9 C3 C1 120.9(3) . . ?
C12 C4 C19 121.8(4) . . ?
C12 C4 C17 131.5(4) . . ?
C19 C4 C17 106.8(4) . . ?
C18 C5 C6 116.8(4) . . ?
C18 C5 C15 122.9(4) . . ?
C6 C5 C15 120.2(4) . . ?
C5 C6 C8 125.3(4) . . ?
C25 C7 C41 118.0(4) . . ?
C6 C8 C1 116.1(4) . . ?
C6 C8 Si1 115.8(3) . . ?
C1 C8 Si1 127.6(3) . . ?
C27 C9 C3 120.5(4) . . ?
C11 C10 C12 116.4(4) . . ?
C11 C10 Si1 115.1(3) . . ?
C12 C10 Si1 128.5(3) . . ?
C23 C11 C10 125.5(4) . . ?
C4 C12 C10 119.3(4) . . ?
C4 C12 C13 119.5(4) . . ?
C10 C12 C13 121.2(4) . . ?
C16 C13 C31 117.4(4) . . ?
C16 C13 C12 121.3(4) . . ?
C31 C13 C12 121.3(4) . . ?
C43 C14 C25 125.3(4) . . ?
C43 C14 C24 123.3(5) . . ?
C25 C14 C24 111.4(4) . . ?
C44 C15 C51 118.6(5) . . ?
C44 C15 C5 121.6(4) . . ?
C51 C15 C5 119.6(4) . . ?
C37 C16 C13 121.7(4) . . ?
C32 C17 C21 118.5(4) . . ?
C32 C17 C4 134.9(5) . . ?
C21 C17 C4 106.6(4) . . ?
C5 C18 C2 120.1(4) . . ?
C5 C18 C24 131.8(4) . . ?
C2 C18 C24 108.1(4) . . ?
C23 C19 C4 120.1(4) . . ?
C23 C19 C22 131.0(4) . . ?
C4 C19 C22 108.9(4) . . ?
C3 C20 C29 120.6(4) . . ?
C35 C21 C22 122.9(6) . . ?
C35 C21 C17 125.0(6) . . ?
C22 C21 C17 112.1(4) . . ?
C40 C22 C21 119.0(4) . . ?
C40 C22 C19 135.5(5) . . ?
C21 C22 C19 105.6(4) . . ?
C19 C23 C11 116.8(4) . . ?
C19 C23 C33 125.9(4) . . ?
C11 C23 C33 117.1(4) . . ?
C46 C24 C14 118.1(4) . . ?
C46 C24 C18 135.5(5) . . ?
C14 C24 C18 106.2(4) . . ?
C7 C25 C14 117.7(4) . . ?
C7 C25 C2 135.5(4) . . ?
C14 C25 C2 106.8(4) . . ?
C29 C26 C27 119.3(4) . . ?
C26 C27 C9 120.6(4) . . ?
C26 C29 C20 120.6(4) . . ?
C39 C31 C13 121.2(4) . . ?
C17 C32 C36 117.8(5) . . ?
C45 C33 C49 117.5(6) . . ?
C45 C33 C23 122.0(5) . . ?
C49 C33 C23 120.0(5) . . ?
C52 C34 C38 120.2(6) . . ?
C21 C35 C42 117.3(6) . . ?
C21 C35 C48 115.7(6) . . ?
C42 C35 C48 127.0(6) . . ?
C48 C36 C32 122.7(6) . . ?
C16 C37 C50 118.9(4) . . ?
C34 C38 C44 118.5(5) . . ?
C50 C39 C31 120.4(5) . . ?
C22 C40 C53 118.3(5) . . ?
C47 C41 C7 123.2(5) . . ?
C53 C42 C35 119.7(6) . . ?
C14 C43 C47 115.8(5) . . ?
C14 C43 C56 116.3(5) . . ?
C47 C43 C56 127.9(5) . . ?
C15 C44 C38 121.4(5) . . ?
C33 C45 C54 123.3(8) . . ?
C24 C46 C59 119.5(5) . . ?
C41 C47 C43 120.0(5) . . ?
C36 C48 C35 120.4(6) . . ?
C33 C49 C55 120.8(6) . . ?
C39 C50 C37 120.4(5) . . ?
C15 C51 C52 120.4(6) . . ?
C34 C52 C51 120.7(6) . . ?
C42 C53 C40 122.8(6) . . ?
C57 C54 C45 119.5(9) . . ?
C57 C55 C49 117.7(7) . . ?
C59 C56 C43 121.1(6) . . ?
C54 C57 C55 121.2(8) . . ?
C56 C59 C46 121.7(6) . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.045
_database_code_depnum_ccdc_archive 'CCDC 971316'
#######################################################################
#
#                 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_test

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C63 H0 Cl Si'
_chemical_formula_weight         820.17

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           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   19.087(3)
_cell_length_b                   11.7074(16)
_cell_length_c                   26.646(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 124.459(7)
_cell_angle_gamma                90.00
_cell_volume                     4909.5(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1636
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  ?
_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            28275
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_sigmaI/netI    0.0938
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.55
_diffrn_reflns_theta_max         27.48
_reflns_number_total             11097
_reflns_number_gt                5016
_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)+(0.1402P)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         11097
_refine_ls_number_parameters     604
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1655
_refine_ls_R_factor_gt           0.0732
_refine_ls_wR_factor_ref         0.2593
_refine_ls_wR_factor_gt          0.1985
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_restrained_S_all      0.959
_refine_ls_shift/su_max          0.061
_refine_ls_shift/su_mean         0.008

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 0.18134(6) 0.62968(8) 0.24203(4) 0.0416(3) Uani 1 1 d . . .
C59 C 0.0720(2) 0.5945(3) 0.17541(17) 0.0585(10) Uani 1 1 d . . .
H59A H 0.0721 0.5886 0.1395 0.088 Uiso 1 1 calc R . .
H59B H 0.0335 0.6537 0.1699 0.088 Uiso 1 1 calc R . .
H59C H 0.0543 0.5231 0.1825 0.088 Uiso 1 1 calc R . .
C60 C 0.2697(2) 0.5291(3) 0.25995(15) 0.0396(7) Uani 1 1 d . . .
C61 C 0.3444(2) 0.5398(3) 0.31798(15) 0.0442(8) Uani 1 1 d . . .
H61A H 0.3464 0.5964 0.3433 0.053 Uiso 1 1 calc R . .
C62 C 0.4166(2) 0.4715(3) 0.34092(15) 0.0418(8) Uani 1 1 d . . .
C63 C 0.4132(2) 0.3886(3) 0.30261(15) 0.0404(8) Uani 1 1 d . . .
C64 C 0.3387(2) 0.3748(3) 0.24286(15) 0.0400(8) Uani 1 1 d . . .
C65 C 0.2672(2) 0.4434(3) 0.22133(14) 0.0383(7) Uani 1 1 d . . .
C66 C 0.1915(2) 0.4228(3) 0.15829(15) 0.0428(8) Uani 1 1 d . . .
C67 C 0.1291(2) 0.3456(3) 0.14794(17) 0.0538(9) Uani 1 1 d . . .
H67A H 0.1331 0.3097 0.1806 0.065 Uiso 1 1 calc R . .
C68 C 0.0610(3) 0.3224(4) 0.0889(2) 0.0656(11) Uani 1 1 d . . .
H68A H 0.0192 0.2716 0.0823 0.079 Uiso 1 1 calc R . .
C69 C 0.0547(3) 0.3721(4) 0.0411(2) 0.0696(12) Uani 1 1 d . . .
H69A H 0.0087 0.3551 0.0019 0.083 Uiso 1 1 calc R . .
C70 C 0.1154(3) 0.4478(4) 0.04964(18) 0.0709(12) Uani 1 1 d . . .
H70A H 0.1109 0.4816 0.0164 0.085 Uiso 1 1 calc R . .
C71 C 0.1836(2) 0.4735(3) 0.10837(17) 0.0559(10) Uani 1 1 d . . .
H71A H 0.2244 0.5255 0.1142 0.067 Uiso 1 1 calc R . .
C72 C 0.3534(2) 0.2813(3) 0.21217(15) 0.0443(8) Uani 1 1 d . . .
C73 C 0.4377(2) 0.2430(3) 0.25511(16) 0.0472(8) Uani 1 1 d . . .
C74 C 0.4775(2) 0.3056(3) 0.30997(16) 0.0458(8) Uani 1 1 d . . .
C75 C 0.3071(2) 0.2302(3) 0.15549(17) 0.0553(10) Uani 1 1 d . . .
H75A H 0.2524 0.2548 0.1257 0.066 Uiso 1 1 calc R . .
C76 C 0.3450(3) 0.1397(3) 0.1441(2) 0.0676(12) Uani 1 1 d . . .
H76A H 0.3140 0.1041 0.1063 0.081 Uiso 1 1 calc R . .
C77 C 0.4259(3) 0.1024(3) 0.1865(2) 0.0677(12) Uani 1 1 d . . .
H77A H 0.4479 0.0412 0.1773 0.081 Uiso 1 1 calc R . .
C78 C 0.4756(2) 0.1547(3) 0.24331(18) 0.0541(10) Uani 1 1 d . . .
C79 C 0.5618(3) 0.1311(4) 0.2909(2) 0.0708(12) Uani 1 1 d . . .
H79A H 0.5909 0.0727 0.2864 0.085 Uiso 1 1 calc R . .
C80 C 0.6015(3) 0.1940(4) 0.3430(2) 0.0747(13) Uani 1 1 d . . .
H80A H 0.6583 0.1784 0.3729 0.090 Uiso 1 1 calc R . .
C81 C 0.5613(2) 0.2815(3) 0.35398(18) 0.0596(10) Uani 1 1 d . . .
H81A H 0.5908 0.3222 0.3903 0.072 Uiso 1 1 calc R . .
C82 C 0.4917(2) 0.4890(3) 0.40441(16) 0.0494(9) Uani 1 1 d . . .
C83 C 0.5311(3) 0.5945(4) 0.4226(2) 0.0761(13) Uani 1 1 d . . .
H83A H 0.5106 0.6552 0.3953 0.091 Uiso 1 1 calc R . .
C84 C 0.6013(4) 0.6094(7) 0.4817(3) 0.120(2) Uani 1 1 d . . .
H84A H 0.6287 0.6797 0.4942 0.144 Uiso 1 1 calc R . .
C85 C 0.6304(4) 0.5178(10) 0.5222(3) 0.134(3) Uani 1 1 d . . .
H85A H 0.6780 0.5277 0.5617 0.161 Uiso 1 1 calc R . .
C86 C 0.5915(4) 0.4157(7) 0.5057(2) 0.112(2) Uani 1 1 d . . .
H86A H 0.6109 0.3559 0.5335 0.135 Uiso 1 1 calc R . .
C87 C 0.5220(3) 0.4014(4) 0.4466(2) 0.0779(13) Uani 1 1 d . . .
H87A H 0.4948 0.3309 0.4348 0.094 Uiso 1 1 calc R . .
C88 C 0.2070(3) 0.7760(3) 0.22757(17) 0.0581(10) Uani 1 1 d . . .
C89 C 0.1474(4) 0.8634(4) 0.2074(2) 0.0805(14) Uani 1 1 d . . .
H89A H 0.0942 0.8469 0.1991 0.097 Uiso 1 1 calc R . .
C90 C 0.1644(6) 0.9731(5) 0.1993(3) 0.118(3) Uani 1 1 d . . .
H90A H 0.1231 1.0292 0.1865 0.141 Uiso 1 1 calc R . .
C91 C 0.2387(8) 1.0003(6) 0.2095(4) 0.151(4) Uani 1 1 d . . .
H91A H 0.2498 1.0750 0.2040 0.182 Uiso 1 1 calc R . .
C92 C 0.2992(5) 0.9171(7) 0.2280(3) 0.138(3) Uani 1 1 d . . .
H92A H 0.3513 0.9357 0.2350 0.165 Uiso 1 1 calc R . .
C93 C 0.2834(4) 0.8037(4) 0.2368(2) 0.0884(15) Uani 1 1 d . . .
H93A H 0.3246 0.7478 0.2487 0.106 Uiso 1 1 calc R . .
C94 C 0.18207(19) 0.6415(3) 0.31316(14) 0.0375(7) Uani 1 1 d . . .
C95 C 0.2054(2) 0.7449(3) 0.34518(15) 0.0416(8) Uani 1 1 d . . .
H95A H 0.2234 0.8039 0.3316 0.050 Uiso 1 1 calc R . .
C96 C 0.2036(2) 0.7655(3) 0.39612(15) 0.0404(8) Uani 1 1 d . . .
C97 C 0.1758(2) 0.6772(3) 0.41559(15) 0.0408(8) Uani 1 1 d . . .
C98 C 0.1530(2) 0.5700(3) 0.38524(15) 0.0404(8) Uani 1 1 d . . .
C99 C 0.15642(19) 0.5507(2) 0.33496(14) 0.0374(7) Uani 1 1 d . . .
C100 C 0.1327(2) 0.4350(3) 0.30604(15) 0.0415(8) Uani 1 1 d . . .
C101 C 0.1947(2) 0.3537(3) 0.32010(17) 0.0538(9) Uani 1 1 d . . .
H10A H 0.2518 0.3738 0.3451 0.065 Uiso 1 1 calc R . .
C102 C 0.1727(3) 0.2441(3) 0.2975(2) 0.0661(11) Uani 1 1 d . . .
H10B H 0.2150 0.1910 0.3076 0.079 Uiso 1 1 calc R . .
C103 C 0.0892(3) 0.2130(3) 0.2603(2) 0.0735(13) Uani 1 1 d . . .
H10C H 0.0746 0.1386 0.2458 0.088 Uiso 1 1 calc R . .
C104 C 0.0271(3) 0.2918(4) 0.24475(19) 0.0696(12) Uani 1 1 d . . .
H10D H -0.0298 0.2715 0.2188 0.084 Uiso 1 1 calc R . .
C105 C 0.0488(2) 0.4014(3) 0.26748(18) 0.0574(10) Uani 1 1 d . . .
H10E H 0.0060 0.4541 0.2566 0.069 Uiso 1 1 calc R . .
C106 C 0.1638(2) 0.6713(3) 0.46613(15) 0.0454(8) Uani 1 1 d . . .
C107 C 0.1726(2) 0.7455(3) 0.50902(16) 0.0546(10) Uani 1 1 d . . .
H10F H 0.1900 0.8205 0.5108 0.066 Uiso 1 1 calc R . .
C108 C 0.1544(3) 0.7057(4) 0.55026(18) 0.0692(12) Uani 1 1 d . . .
H10G H 0.1597 0.7559 0.5793 0.083 Uiso 1 1 calc R . .
C109 C 0.1294(3) 0.5963(4) 0.54942(19) 0.0711(12) Uani 1 1 d . . .
H10H H 0.1187 0.5735 0.5779 0.085 Uiso 1 1 calc R . .
C110 C 0.1195(3) 0.5176(3) 0.50617(18) 0.0601(10) Uani 1 1 d . . .
C111 C 0.1374(2) 0.5584(3) 0.46524(16) 0.0502(9) Uani 1 1 d . . .
C112 C 0.1303(2) 0.4927(3) 0.41781(16) 0.0471(8) Uani 1 1 d . . .
C113 C 0.1064(3) 0.3800(3) 0.41323(19) 0.0622(11) Uani 1 1 d . . .
H11A H 0.1014 0.3332 0.3832 0.075 Uiso 1 1 calc R . .
C114 C 0.0896(3) 0.3367(4) 0.4548(2) 0.0753(13) Uani 1 1 d . . .
H11B H 0.0740 0.2605 0.4517 0.090 Uiso 1 1 calc R . .
C115 C 0.0952(3) 0.4019(4) 0.4992(2) 0.0790(14) Uani 1 1 d . . .
H11C H 0.0829 0.3697 0.5253 0.095 Uiso 1 1 calc R . .
C123 C 0.2282(2) 0.8792(3) 0.42717(16) 0.0462(8) Uani 1 1 d . . .
C124 C 0.3017(3) 0.8915(4) 0.4852(2) 0.0790(13) Uani 1 1 d . . .
H12A H 0.3381 0.8296 0.5040 0.095 Uiso 1 1 calc R . .
C125 C 0.3211(4) 0.9948(5) 0.5151(3) 0.1009(18) Uani 1 1 d . . .
H12B H 0.3700 1.0023 0.5542 0.121 Uiso 1 1 calc R . .
C126 C 0.1773(4) 0.9707(4) 0.4016(2) 0.0942(17) Uani 1 1 d . . .
H12C H 0.1274 0.9634 0.3629 0.113 Uiso 1 1 calc R . .
C127 C 0.1963(5) 1.0746(4) 0.4305(3) 0.128(3) Uani 1 1 d . . .
H12D H 0.1599 1.1363 0.4112 0.154 Uiso 1 1 calc R . .
C128 C 0.2677(5) 1.0869(4) 0.4868(3) 0.112(2) Uani 1 1 d . . .
H12E H 0.2808 1.1571 0.5065 0.134 Uiso 1 1 calc R . .
Cl2 Cl 0.44182(19) 0.6229(2) 0.91899(16) 0.2166(12) Uani 1 1 d . . .
Cl1 Cl 0.4201(2) 0.3951(2) 0.87985(15) 0.2398(15) Uani 1 1 d . . .
C200 C 0.3836(6) 0.5003(7) 0.8942(5) 0.192(4) Uani 1 1 d . . .
H20C H 0.3739 0.4768 0.9247 0.231 Uiso 1 1 calc R . .
H20B H 0.3285 0.5183 0.8576 0.231 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 C59 1.866(4) . ?
Si1 C88 1.880(4) . ?
Si1 C60 1.884(3) . ?
Si1 C94 1.893(3) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 C61 1.395(4) . ?
C60 C65 1.418(4) . ?
C61 C62 1.399(4) . ?
C61 H61A 0.9300 . ?
C62 C63 1.384(4) . ?
C62 C82 1.488(5) . ?
C63 C64 1.422(4) . ?
C63 C74 1.489(4) . ?
C64 C65 1.396(4) . ?
C64 C72 1.486(4) . ?
C65 C66 1.490(4) . ?
C66 C71 1.384(5) . ?
C66 C67 1.393(5) . ?
C67 C68 1.388(5) . ?
C67 H67A 0.9300 . ?
C68 C69 1.340(6) . ?
C68 H68A 0.9300 . ?
C69 C70 1.372(6) . ?
C69 H69A 0.9300 . ?
C70 C71 1.389(5) . ?
C70 H70A 0.9300 . ?
C71 H71A 0.9300 . ?
C72 C75 1.382(5) . ?
C72 C73 1.420(5) . ?
C73 C78 1.396(5) . ?
C73 C74 1.412(5) . ?
C74 C81 1.374(5) . ?
C75 C76 1.410(5) . ?
C75 H75A 0.9300 . ?
C76 C77 1.370(6) . ?
C76 H76A 0.9300 . ?
C77 C78 1.393(5) . ?
C77 H77A 0.9300 . ?
C78 C79 1.425(5) . ?
C79 C80 1.362(6) . ?
C79 H79A 0.9300 . ?
C80 C81 1.406(5) . ?
C80 H80A 0.9300 . ?
C81 H81A 0.9300 . ?
C82 C87 1.384(6) . ?
C82 C83 1.384(5) . ?
C83 C84 1.383(7) . ?
C83 H83A 0.9300 . ?
C84 C85 1.395(10) . ?
C84 H84A 0.9300 . ?
C85 C86 1.344(10) . ?
C85 H85A 0.9300 . ?
C86 C87 1.379(7) . ?
C86 H86A 0.9300 . ?
C87 H87A 0.9300 . ?
C88 C93 1.374(6) . ?
C88 C89 1.392(6) . ?
C89 C90 1.371(7) . ?
C89 H89A 0.9300 . ?
C90 C91 1.324(11) . ?
C90 H90A 0.9300 . ?
C91 C92 1.370(11) . ?
C91 H91A 0.9300 . ?
C92 C93 1.410(8) . ?
C92 H92A 0.9300 . ?
C93 H93A 0.9300 . ?
C94 C95 1.401(4) . ?
C94 C99 1.424(4) . ?
C95 C96 1.399(4) . ?
C95 H95A 0.9300 . ?
C96 C97 1.390(4) . ?
C96 C123 1.496(4) . ?
C97 C98 1.422(4) . ?
C97 C106 1.489(5) . ?
C98 C99 1.396(4) . ?
C98 C112 1.478(5) . ?
C99 C100 1.497(4) . ?
C100 C105 1.383(5) . ?
C100 C101 1.394(5) . ?
C101 C102 1.378(5) . ?
C101 H10A 0.9300 . ?
C102 C103 1.368(6) . ?
C102 H10B 0.9300 . ?
C103 C104 1.368(6) . ?
C103 H10C 0.9300 . ?
C104 C105 1.379(5) . ?
C104 H10D 0.9300 . ?
C105 H10E 0.9300 . ?
C106 C107 1.369(5) . ?
C106 C111 1.410(5) . ?
C107 C108 1.405(5) . ?
C107 H10F 0.9300 . ?
C108 C109 1.363(6) . ?
C108 H10G 0.9300 . ?
C109 C110 1.402(6) . ?
C109 H10H 0.9300 . ?
C110 C111 1.399(5) . ?
C110 C115 1.409(6) . ?
C111 C112 1.419(5) . ?
C112 C113 1.380(5) . ?
C113 C114 1.409(6) . ?
C113 H11A 0.9300 . ?
C114 C115 1.362(6) . ?
C114 H11B 0.9300 . ?
C115 H11C 0.9300 . ?
C123 C126 1.343(5) . ?
C123 C124 1.387(6) . ?
C124 C125 1.379(6) . ?
C124 H12A 0.9300 . ?
C125 C128 1.379(8) . ?
C125 H12B 0.9300 . ?
C126 C127 1.375(7) . ?
C126 H12C 0.9300 . ?
C127 C128 1.347(9) . ?
C127 H12D 0.9300 . ?
C128 H12E 0.9300 . ?
Cl2 C200 1.704(9) . ?
Cl1 C200 1.566(8) . ?
C200 H20C 0.9700 . ?
C200 H20B 0.9700 . ?

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
C59 Si1 C88 106.65(18) . . ?
C59 Si1 C60 117.51(16) . . ?
C88 Si1 C60 108.80(16) . . ?
C59 Si1 C94 109.85(16) . . ?
C88 Si1 C94 106.45(14) . . ?
C60 Si1 C94 107.08(14) . . ?
Si1 C59 H59A 109.5 . . ?
Si1 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
Si1 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 C60 C65 117.5(3) . . ?
C61 C60 Si1 115.6(2) . . ?
C65 C60 Si1 126.9(2) . . ?
C60 C61 C62 124.7(3) . . ?
C60 C61 H61A 117.6 . . ?
C62 C61 H61A 117.6 . . ?
C63 C62 C61 117.1(3) . . ?
C63 C62 C82 123.3(3) . . ?
C61 C62 C82 119.7(3) . . ?
C62 C63 C64 120.3(3) . . ?
C62 C63 C74 132.1(3) . . ?
C64 C63 C74 107.6(3) . . ?
C65 C64 C63 121.4(3) . . ?
C65 C64 C72 130.0(3) . . ?
C63 C64 C72 108.6(3) . . ?
C64 C65 C60 119.0(3) . . ?
C64 C65 C66 118.0(3) . . ?
C60 C65 C66 123.0(3) . . ?
C71 C66 C67 118.1(3) . . ?
C71 C66 C65 121.5(3) . . ?
C67 C66 C65 120.2(3) . . ?
C66 C67 C68 119.9(4) . . ?
C66 C67 H67A 120.0 . . ?
C68 C67 H67A 120.0 . . ?
C69 C68 C67 121.0(4) . . ?
C69 C68 H68A 119.5 . . ?
C67 C68 H68A 119.5 . . ?
C68 C69 C70 120.6(4) . . ?
C68 C69 H69A 119.7 . . ?
C70 C69 H69A 119.7 . . ?
C69 C70 C71 119.4(4) . . ?
C69 C70 H70A 120.3 . . ?
C71 C70 H70A 120.3 . . ?
C66 C71 C70 120.9(4) . . ?
C66 C71 H71A 119.6 . . ?
C70 C71 H71A 119.6 . . ?
C75 C72 C73 118.5(3) . . ?
C75 C72 C64 135.8(3) . . ?
C73 C72 C64 105.7(3) . . ?
C78 C73 C74 125.0(3) . . ?
C78 C73 C72 123.2(3) . . ?
C74 C73 C72 111.8(3) . . ?
C81 C74 C73 117.5(3) . . ?
C81 C74 C63 136.1(3) . . ?
C73 C74 C63 106.4(3) . . ?
C72 C75 C76 118.1(4) . . ?
C72 C75 H75A 120.9 . . ?
C76 C75 H75A 120.9 . . ?
C77 C76 C75 122.5(4) . . ?
C77 C76 H76A 118.7 . . ?
C75 C76 H76A 118.7 . . ?
C76 C77 C78 120.9(3) . . ?
C76 C77 H77A 119.6 . . ?
C78 C77 H77A 119.6 . . ?
C77 C78 C73 116.7(4) . . ?
C77 C78 C79 128.0(3) . . ?
C73 C78 C79 115.3(4) . . ?
C80 C79 C78 119.9(4) . . ?
C80 C79 H79A 120.0 . . ?
C78 C79 H79A 120.0 . . ?
C79 C80 C81 123.5(4) . . ?
C79 C80 H80A 118.3 . . ?
C81 C80 H80A 118.3 . . ?
C74 C81 C80 118.7(4) . . ?
C74 C81 H81A 120.6 . . ?
C80 C81 H81A 120.6 . . ?
C87 C82 C83 118.8(4) . . ?
C87 C82 C62 120.9(4) . . ?
C83 C82 C62 120.3(4) . . ?
C84 C83 C82 119.7(5) . . ?
C84 C83 H83A 120.1 . . ?
C82 C83 H83A 120.1 . . ?
C83 C84 C85 119.3(6) . . ?
C83 C84 H84A 120.4 . . ?
C85 C84 H84A 120.4 . . ?
C86 C85 C84 121.7(6) . . ?
C86 C85 H85A 119.1 . . ?
C84 C85 H85A 119.2 . . ?
C85 C86 C87 118.6(6) . . ?
C85 C86 H86A 120.7 . . ?
C87 C86 H86A 120.7 . . ?
C86 C87 C82 121.8(5) . . ?
C86 C87 H87A 119.1 . . ?
C82 C87 H87A 119.1 . . ?
C93 C88 C89 116.6(4) . . ?
C93 C88 Si1 123.5(3) . . ?
C89 C88 Si1 119.9(3) . . ?
C90 C89 C88 122.3(6) . . ?
C90 C89 H89A 118.8 . . ?
C88 C89 H89A 118.8 . . ?
C91 C90 C89 121.0(7) . . ?
C91 C90 H90A 119.5 . . ?
C89 C90 H90A 119.5 . . ?
C90 C91 C92 119.2(6) . . ?
C90 C91 H91A 120.4 . . ?
C92 C91 H91A 120.4 . . ?
C91 C92 C93 121.0(7) . . ?
C91 C92 H92A 119.5 . . ?
C93 C92 H92A 119.5 . . ?
C88 C93 C92 119.8(6) . . ?
C88 C93 H93A 120.1 . . ?
C92 C93 H93A 120.1 . . ?
C95 C94 C99 117.4(3) . . ?
C95 C94 Si1 119.5(2) . . ?
C99 C94 Si1 123.0(2) . . ?
C96 C95 C94 124.5(3) . . ?
C96 C95 H95A 117.8 . . ?
C94 C95 H95A 117.8 . . ?
C97 C96 C95 117.3(3) . . ?
C97 C96 C123 121.5(3) . . ?
C95 C96 C123 121.2(3) . . ?
C96 C97 C98 120.2(3) . . ?
C96 C97 C106 131.2(3) . . ?
C98 C97 C106 108.6(3) . . ?
C99 C98 C97 121.6(3) . . ?
C99 C98 C112 130.8(3) . . ?
C97 C98 C112 107.6(3) . . ?
C98 C99 C94 119.0(3) . . ?
C98 C99 C100 118.4(3) . . ?
C94 C99 C100 122.6(3) . . ?
C105 C100 C101 117.1(3) . . ?
C105 C100 C99 121.7(3) . . ?
C101 C100 C99 121.1(3) . . ?
C102 C101 C100 121.0(4) . . ?
C102 C101 H10A 119.5 . . ?
C100 C101 H10A 119.5 . . ?
C103 C102 C101 120.4(4) . . ?
C103 C102 H10B 119.8 . . ?
C101 C102 H10B 119.8 . . ?
C102 C103 C104 119.7(4) . . ?
C102 C103 H10C 120.2 . . ?
C104 C103 H10C 120.2 . . ?
C103 C104 C105 120.0(4) . . ?
C103 C104 H10D 120.0 . . ?
C105 C104 H10D 120.0 . . ?
C104 C105 C100 121.6(4) . . ?
C104 C105 H10E 119.2 . . ?
C100 C105 H10E 119.2 . . ?
C107 C106 C111 118.8(3) . . ?
C107 C106 C97 135.8(3) . . ?
C111 C106 C97 105.4(3) . . ?
C106 C107 C108 118.3(4) . . ?
C106 C107 H10F 120.8 . . ?
C108 C107 H10F 120.8 . . ?
C109 C108 C107 122.6(4) . . ?
C109 C108 H10G 118.7 . . ?
C107 C108 H10G 118.7 . . ?
C108 C109 C110 120.9(4) . . ?
C108 C109 H10H 119.5 . . ?
C110 C109 H10H 119.5 . . ?
C109 C110 C111 116.0(4) . . ?
C109 C110 C115 128.4(4) . . ?
C111 C110 C115 115.7(4) . . ?
C110 C111 C106 123.4(3) . . ?
C110 C111 C112 124.6(3) . . ?
C106 C111 C112 112.1(3) . . ?
C113 C112 C111 117.2(3) . . ?
C113 C112 C98 136.5(3) . . ?
C111 C112 C98 106.2(3) . . ?
C112 C113 C114 119.0(4) . . ?
C112 C113 H11A 120.5 . . ?
C114 C113 H11A 120.5 . . ?
C115 C114 C113 122.8(4) . . ?
C115 C114 H11B 118.6 . . ?
C113 C114 H11B 118.6 . . ?
C114 C115 C110 120.7(4) . . ?
C114 C115 H11C 119.7 . . ?
C110 C115 H11C 119.6 . . ?
C126 C123 C124 117.9(4) . . ?
C126 C123 C96 121.2(3) . . ?
C124 C123 C96 120.7(3) . . ?
C125 C124 C123 120.4(5) . . ?
C125 C124 H12A 119.8 . . ?
C123 C124 H12A 119.8 . . ?
C128 C125 C124 119.8(5) . . ?
C128 C125 H12B 120.1 . . ?
C124 C125 H12B 120.1 . . ?
C123 C126 C127 122.3(5) . . ?
C123 C126 H12C 118.8 . . ?
C127 C126 H12C 118.8 . . ?
C128 C127 C126 120.0(5) . . ?
C128 C127 H12D 120.0 . . ?
C126 C127 H12D 120.0 . . ?
C127 C128 C125 119.6(5) . . ?
C127 C128 H12E 120.2 . . ?
C125 C128 H12E 120.2 . . ?
Cl1 C200 Cl2 118.3(6) . . ?
Cl1 C200 H20C 107.7 . . ?
Cl2 C200 H20C 107.7 . . ?
Cl1 C200 H20B 107.7 . . ?
Cl2 C200 H20B 107.7 . . ?
H20C C200 H20B 107.1 . . ?

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
C59 Si1 C60 C61 -163.4(3) . . . . ?
C88 Si1 C60 C61 75.4(3) . . . . ?
C94 Si1 C60 C61 -39.3(3) . . . . ?
C59 Si1 C60 C65 15.3(4) . . . . ?
C88 Si1 C60 C65 -105.9(3) . . . . ?
C94 Si1 C60 C65 139.4(3) . . . . ?
C65 C60 C61 C62 -0.6(5) . . . . ?
Si1 C60 C61 C62 178.2(3) . . . . ?
C60 C61 C62 C63 0.8(5) . . . . ?
C60 C61 C62 C82 -178.1(3) . . . . ?
C61 C62 C63 C64 -0.3(5) . . . . ?
C82 C62 C63 C64 178.5(3) . . . . ?
C61 C62 C63 C74 176.8(3) . . . . ?
C82 C62 C63 C74 -4.4(6) . . . . ?
C62 C63 C64 C65 -0.3(5) . . . . ?
C74 C63 C64 C65 -178.0(3) . . . . ?
C62 C63 C64 C72 179.4(3) . . . . ?
C74 C63 C64 C72 1.6(4) . . . . ?
C63 C64 C65 C60 0.5(5) . . . . ?
C72 C64 C65 C60 -179.1(3) . . . . ?
C63 C64 C65 C66 -179.6(3) . . . . ?
C72 C64 C65 C66 0.8(5) . . . . ?
C61 C60 C65 C64 0.0(5) . . . . ?
Si1 C60 C65 C64 -178.7(2) . . . . ?
C61 C60 C65 C66 -180.0(3) . . . . ?
Si1 C60 C65 C66 1.4(5) . . . . ?
C64 C65 C66 C71 -85.9(4) . . . . ?
C60 C65 C66 C71 94.0(4) . . . . ?
C64 C65 C66 C67 89.9(4) . . . . ?
C60 C65 C66 C67 -90.2(4) . . . . ?
C71 C66 C67 C68 -0.7(5) . . . . ?
C65 C66 C67 C68 -176.6(3) . . . . ?
C66 C67 C68 C69 0.9(6) . . . . ?
C67 C68 C69 C70 -0.3(7) . . . . ?
C68 C69 C70 C71 -0.5(6) . . . . ?
C67 C66 C71 C70 -0.1(5) . . . . ?
C65 C66 C71 C70 175.8(3) . . . . ?
C69 C70 C71 C66 0.7(6) . . . . ?
C65 C64 C72 C75 0.5(7) . . . . ?
C63 C64 C72 C75 -179.2(4) . . . . ?
C65 C64 C72 C73 179.0(3) . . . . ?
C63 C64 C72 C73 -0.7(4) . . . . ?
C75 C72 C73 C78 -1.4(5) . . . . ?
C64 C72 C73 C78 179.8(3) . . . . ?
C75 C72 C73 C74 178.2(3) . . . . ?
C64 C72 C73 C74 -0.6(4) . . . . ?
C78 C73 C74 C81 3.4(5) . . . . ?
C72 C73 C74 C81 -176.2(3) . . . . ?
C78 C73 C74 C63 -178.8(3) . . . . ?
C72 C73 C74 C63 1.6(4) . . . . ?
C62 C63 C74 C81 -2.2(7) . . . . ?
C64 C63 C74 C81 175.2(4) . . . . ?
C62 C63 C74 C73 -179.3(3) . . . . ?
C64 C63 C74 C73 -2.0(4) . . . . ?
C73 C72 C75 C76 2.3(5) . . . . ?
C64 C72 C75 C76 -179.3(4) . . . . ?
C72 C75 C76 C77 -1.0(6) . . . . ?
C75 C76 C77 C78 -1.5(7) . . . . ?
C76 C77 C78 C73 2.4(6) . . . . ?
C76 C77 C78 C79 -176.0(4) . . . . ?
C74 C73 C78 C77 179.5(4) . . . . ?
C72 C73 C78 C77 -1.0(6) . . . . ?
C74 C73 C78 C79 -1.9(6) . . . . ?
C72 C73 C78 C79 177.6(3) . . . . ?
C77 C78 C79 C80 177.7(4) . . . . ?
C73 C78 C79 C80 -0.8(6) . . . . ?
C78 C79 C80 C81 1.8(7) . . . . ?
C73 C74 C81 C80 -2.2(6) . . . . ?
C63 C74 C81 C80 -179.1(4) . . . . ?
C79 C80 C81 C74 -0.3(7) . . . . ?
C63 C62 C82 C87 -58.1(5) . . . . ?
C61 C62 C82 C87 120.6(4) . . . . ?
C63 C62 C82 C83 123.5(4) . . . . ?
C61 C62 C82 C83 -57.7(5) . . . . ?
C87 C82 C83 C84 2.1(6) . . . . ?
C62 C82 C83 C84 -179.5(4) . . . . ?
C82 C83 C84 C85 -0.9(8) . . . . ?
C83 C84 C85 C86 -0.8(10) . . . . ?
C84 C85 C86 C87 1.4(10) . . . . ?
C85 C86 C87 C82 -0.1(8) . . . . ?
C83 C82 C87 C86 -1.6(6) . . . . ?
C62 C82 C87 C86 180.0(4) . . . . ?
C59 Si1 C88 C93 -135.1(4) . . . . ?
C60 Si1 C88 C93 -7.5(4) . . . . ?
C94 Si1 C88 C93 107.6(4) . . . . ?
C59 Si1 C88 C89 46.0(4) . . . . ?
C60 Si1 C88 C89 173.6(3) . . . . ?
C94 Si1 C88 C89 -71.3(3) . . . . ?
C93 C88 C89 C90 -2.6(7) . . . . ?
Si1 C88 C89 C90 176.4(4) . . . . ?
C88 C89 C90 C91 1.2(9) . . . . ?
C89 C90 C91 C92 0.3(11) . . . . ?
C90 C91 C92 C93 -0.4(12) . . . . ?
C89 C88 C93 C92 2.5(7) . . . . ?
Si1 C88 C93 C92 -176.5(4) . . . . ?
C91 C92 C93 C88 -1.1(10) . . . . ?
C59 Si1 C94 C95 -119.4(3) . . . . ?
C88 Si1 C94 C95 -4.3(3) . . . . ?
C60 Si1 C94 C95 111.9(3) . . . . ?
C59 Si1 C94 C99 57.9(3) . . . . ?
C88 Si1 C94 C99 173.0(3) . . . . ?
C60 Si1 C94 C99 -70.7(3) . . . . ?
C99 C94 C95 C96 -1.4(5) . . . . ?
Si1 C94 C95 C96 176.1(2) . . . . ?
C94 C95 C96 C97 -0.7(5) . . . . ?
C94 C95 C96 C123 -178.9(3) . . . . ?
C95 C96 C97 C98 1.9(5) . . . . ?
C123 C96 C97 C98 -179.8(3) . . . . ?
C95 C96 C97 C106 -178.1(3) . . . . ?
C123 C96 C97 C106 0.1(5) . . . . ?
C96 C97 C98 C99 -1.2(5) . . . . ?
C106 C97 C98 C99 178.9(3) . . . . ?
C96 C97 C98 C112 177.3(3) . . . . ?
C106 C97 C98 C112 -2.7(4) . . . . ?
C97 C98 C99 C94 -1.0(5) . . . . ?
C112 C98 C99 C94 -179.0(3) . . . . ?
C97 C98 C99 C100 179.1(3) . . . . ?
C112 C98 C99 C100 1.1(5) . . . . ?
C95 C94 C99 C98 2.1(4) . . . . ?
Si1 C94 C99 C98 -175.3(2) . . . . ?
C95 C94 C99 C100 -177.9(3) . . . . ?
Si1 C94 C99 C100 4.7(4) . . . . ?
C98 C99 C100 C105 78.1(4) . . . . ?
C94 C99 C100 C105 -101.8(4) . . . . ?
C98 C99 C100 C101 -97.6(4) . . . . ?
C94 C99 C100 C101 82.4(4) . . . . ?
C105 C100 C101 C102 -1.5(5) . . . . ?
C99 C100 C101 C102 174.4(3) . . . . ?
C100 C101 C102 C103 0.4(6) . . . . ?
C101 C102 C103 C104 1.1(7) . . . . ?
C102 C103 C104 C105 -1.4(7) . . . . ?
C103 C104 C105 C100 0.2(6) . . . . ?
C101 C100 C105 C104 1.2(6) . . . . ?
C99 C100 C105 C104 -174.7(3) . . . . ?
C96 C97 C106 C107 2.2(7) . . . . ?
C98 C97 C106 C107 -177.9(4) . . . . ?
C96 C97 C106 C111 -177.7(3) . . . . ?
C98 C97 C106 C111 2.2(4) . . . . ?
C111 C106 C107 C108 -0.2(5) . . . . ?
C97 C106 C107 C108 179.9(4) . . . . ?
C106 C107 C108 C109 0.6(6) . . . . ?
C107 C108 C109 C110 -0.8(7) . . . . ?
C108 C109 C110 C111 0.5(6) . . . . ?
C108 C109 C110 C115 179.2(5) . . . . ?
C109 C110 C111 C106 -0.1(6) . . . . ?
C115 C110 C111 C106 -179.0(4) . . . . ?
C109 C110 C111 C112 -179.3(4) . . . . ?
C115 C110 C111 C112 1.9(6) . . . . ?
C107 C106 C111 C110 0.0(6) . . . . ?
C97 C106 C111 C110 179.9(3) . . . . ?
C107 C106 C111 C112 179.2(3) . . . . ?
C97 C106 C111 C112 -0.9(4) . . . . ?
C110 C111 C112 C113 -2.0(6) . . . . ?
C106 C111 C112 C113 178.8(3) . . . . ?
C110 C111 C112 C98 178.5(3) . . . . ?
C106 C111 C112 C98 -0.7(4) . . . . ?
C99 C98 C112 C113 1.0(7) . . . . ?
C97 C98 C112 C113 -177.3(4) . . . . ?
C99 C98 C112 C111 -179.7(3) . . . . ?
C97 C98 C112 C111 2.1(4) . . . . ?
C111 C112 C113 C114 0.7(6) . . . . ?
C98 C112 C113 C114 180.0(4) . . . . ?
C112 C113 C114 C115 0.6(7) . . . . ?
C113 C114 C115 C110 -0.7(8) . . . . ?
C109 C110 C115 C114 -179.2(5) . . . . ?
C111 C110 C115 C114 -0.5(7) . . . . ?
C97 C96 C123 C126 -105.3(5) . . . . ?
C95 C96 C123 C126 72.9(5) . . . . ?
C97 C96 C123 C124 70.3(5) . . . . ?
C95 C96 C123 C124 -111.5(4) . . . . ?
C126 C123 C124 C125 0.0(7) . . . . ?
C96 C123 C124 C125 -175.7(4) . . . . ?
C123 C124 C125 C128 -0.9(8) . . . . ?
C124 C123 C126 C127 0.8(8) . . . . ?
C96 C123 C126 C127 176.6(5) . . . . ?
C123 C126 C127 C128 -0.7(10) . . . . ?
C126 C127 C128 C125 -0.2(11) . . . . ?
C124 C125 C128 C127 1.0(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.059
_database_code_depnum_ccdc_archive 'CCDC 971317'
#######################################################################
#
#                 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_test

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C H Si'
_chemical_formula_weight         41.11

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'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   10.7328(18)
_cell_length_b                   14.526(2)
_cell_length_c                   16.453(3)
_cell_angle_alpha                89.774(3)
_cell_angle_beta                 76.306(3)
_cell_angle_gamma                79.437(2)
_cell_volume                     2447.7(7)
_cell_formula_units_Z            55
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1155
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.8688
_exptl_absorpt_correction_T_max  0.9311
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(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  ?
_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            14506
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.27
_diffrn_reflns_theta_max         27.67
_reflns_number_total             10607
_reflns_number_gt                6659
_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)+(0.1000P)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         10607
_refine_ls_number_parameters     622
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.1752
_refine_ls_wR_factor_gt          0.1442
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.186
_refine_ls_shift/su_mean         0.015

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 0.76149(5) 0.73073(4) 0.26047(4) 0.03982(16) Uani 1 1 d . . .
C1 C 0.51758(19) 1.14086(14) 0.37271(12) 0.0421(5) Uani 1 1 d . . .
C2 C 0.93227(19) 0.75712(14) 0.09938(13) 0.0415(5) Uani 1 1 d . . .
C3 C 0.59394(18) 1.04526(13) 0.35059(12) 0.0388(4) Uani 1 1 d . . .
C4 C 0.69787(19) 0.85907(14) 0.28997(12) 0.0416(5) Uani 1 1 d . . .
C5 C 0.75742(19) 0.57426(14) -0.03061(13) 0.0433(5) Uani 1 1 d . . .
C6 C 0.88559(19) 0.67545(14) 0.31859(13) 0.0415(5) Uani 1 1 d . . .
C7 C 0.60011(19) 0.91345(14) 0.25584(12) 0.0406(5) Uani 1 1 d . . .
C8 C 0.82356(19) 0.63415(14) 0.01231(13) 0.0410(5) Uani 1 1 d . . .
C9 C 0.69746(19) 0.99532(14) 0.37921(12) 0.0392(4) Uani 1 1 d . . .
C10 C 0.74472(19) 0.90256(14) 0.34958(12) 0.0426(5) Uani 1 1 d . . .
H10A H 0.8110 0.8676 0.3705 0.051 Uiso 1 1 calc R . .
C11 C 0.92639(19) 0.67552(14) -0.02994(13) 0.0406(5) Uani 1 1 d . . .
C12 C 0.98024(19) 0.73664(14) 0.01392(13) 0.0431(5) Uani 1 1 d . . .
C13 C 0.54684(18) 1.00446(14) 0.28830(12) 0.0405(5) Uani 1 1 d . . .
C14 C 0.7810(2) 0.65218(14) 0.09852(13) 0.0427(5) Uani 1 1 d . . .
H14A H 0.7147 0.6230 0.1278 0.051 Uiso 1 1 calc R . .
C15 C 0.83190(19) 0.71157(14) 0.14410(13) 0.0414(5) Uani 1 1 d . . .
C16 C 0.7598(2) 1.03885(14) 0.43762(13) 0.0442(5) Uani 1 1 d . . .
C17 C 0.5612(2) 0.87941(15) 0.18066(14) 0.0507(5) Uani 1 1 d . . .
C18 C 0.43971(19) 1.07522(14) 0.26897(13) 0.0440(5) Uani 1 1 d . . .
C19 C 1.0007(2) 0.66645(15) -0.11828(13) 0.0451(5) Uani 1 1 d . . .
C20 C 0.62379(19) 0.66547(14) 0.30098(13) 0.0438(5) Uani 1 1 d . . .
C21 C 0.9830(2) 0.82968(15) 0.14010(14) 0.0467(5) Uani 1 1 d . . .
C22 C 1.0971(2) 0.72185(16) -0.12446(14) 0.0495(5) Uani 1 1 d . . .
C23 C 0.8634(2) 0.68735(17) 0.40553(14) 0.0530(6) Uani 1 1 d . . .
H23A H 0.7885 0.7275 0.4347 0.064 Uiso 1 1 calc R . .
C24 C 0.42704(19) 1.15459(14) 0.32196(13) 0.0442(5) Uani 1 1 d . . .
C25 C 0.3375(2) 1.23793(16) 0.32293(15) 0.0546(6) Uani 1 1 d . . .
C26 C 0.5179(2) 1.21311(15) 0.42645(14) 0.0524(5) Uani 1 1 d . . .
H26A H 0.5752 1.2060 0.4615 0.063 Uiso 1 1 calc R . .
C27 C 0.9986(2) 0.61224(16) 0.27914(15) 0.0525(5) Uani 1 1 d . . .
H27A H 1.0164 0.6012 0.2215 0.063 Uiso 1 1 calc R . .
C28 C 1.0909(2) 0.76599(16) -0.04674(14) 0.0494(5) Uani 1 1 d . . .
C29 C 0.9987(2) 0.61637(16) -0.18888(14) 0.0522(5) Uani 1 1 d . . .
H29A H 0.9379 0.5777 -0.1867 0.063 Uiso 1 1 calc R . .
C30 C 0.6387(2) 0.56944(16) 0.28408(16) 0.0569(6) Uani 1 1 d . . .
H30A H 0.7153 0.5383 0.2482 0.068 Uiso 1 1 calc R . .
C31 C 0.3429(2) 1.31124(16) 0.37756(17) 0.0626(7) Uani 1 1 d . . .
H31A H 0.2870 1.3687 0.3795 0.075 Uiso 1 1 calc R . .
C32 C 0.3572(2) 1.07907(17) 0.21621(16) 0.0566(6) Uani 1 1 d . . .
H32A H 0.3625 1.0283 0.1805 0.068 Uiso 1 1 calc R . .
C33 C 0.6860(2) 0.61184(18) -0.08683(15) 0.0591(6) Uani 1 1 d . . .
H33A H 0.6814 0.6748 -0.0989 0.071 Uiso 1 1 calc R . .
C34 C 0.5084(2) 0.70878(17) 0.35679(16) 0.0583(6) Uani 1 1 d . . .
H34A H 0.4957 0.7725 0.3701 0.070 Uiso 1 1 calc R . .
C35 C 1.0906(2) 0.62472(19) -0.26456(15) 0.0643(7) Uani 1 1 d . . .
H35A H 1.0877 0.5923 -0.3125 0.077 Uiso 1 1 calc R . .
C36 C 1.1843(2) 0.81833(18) -0.04233(17) 0.0629(7) Uani 1 1 d . . .
H36A H 1.1839 0.8479 0.0078 0.075 Uiso 1 1 calc R . .
C37 C 1.0677(2) 0.80787(19) 0.19132(15) 0.0607(6) Uani 1 1 d . . .
H37A H 1.0969 0.7454 0.2010 0.073 Uiso 1 1 calc R . .
C38 C 1.1921(2) 0.72885(19) -0.19802(16) 0.0613(6) Uani 1 1 d . . .
C39 C 0.2637(2) 1.1624(2) 0.21760(18) 0.0691(7) Uani 1 1 d . . .
H39A H 0.2071 1.1651 0.1824 0.083 Uiso 1 1 calc R . .
C40 C 1.0845(2) 0.56585(18) 0.32262(17) 0.0666(7) Uani 1 1 d . . .
H40A H 1.1588 0.5245 0.2943 0.080 Uiso 1 1 calc R . .
C41 C 0.4294(3) 1.29848(17) 0.42744(17) 0.0642(7) Uani 1 1 d . . .
H41A H 0.4301 1.3476 0.4633 0.077 Uiso 1 1 calc R . .
C42 C 0.5429(2) 0.51940(19) 0.3191(2) 0.0739(8) Uani 1 1 d . . .
H42A H 0.5547 0.4557 0.3058 0.089 Uiso 1 1 calc R . .
C43 C 0.8385(2) 1.10360(18) 0.40860(16) 0.0643(7) Uani 1 1 d . . .
H43A H 0.8510 1.1203 0.3530 0.077 Uiso 1 1 calc R . .
C44 C 0.9495(2) 0.6412(2) 0.44941(16) 0.0666(7) Uani 1 1 d . . .
H44A H 0.9325 0.6511 0.5071 0.080 Uiso 1 1 calc R . .
C45 C 1.1838(3) 0.6789(2) -0.26965(17) 0.0692(7) Uani 1 1 d . . .
H45A H 1.2423 0.6829 -0.3207 0.083 Uiso 1 1 calc R . .
C46 C 0.7620(3) 0.48083(17) -0.01326(17) 0.0656(7) Uani 1 1 d . . .
H46A H 0.8081 0.4542 0.0249 0.079 Uiso 1 1 calc R . .
C47 C 0.4680(3) 0.82350(19) 0.1864(2) 0.0753(8) Uani 1 1 d . . .
H47A H 0.4266 0.8046 0.2383 0.090 Uiso 1 1 calc R . .
C48 C 0.8810(3) 1.1192(2) 0.5431(2) 0.0855(9) Uani 1 1 d . . .
H48A H 0.9222 1.1453 0.5785 0.103 Uiso 1 1 calc R . .
C49 C 0.6172(3) 0.9075(2) 0.10299(17) 0.0815(9) Uani 1 1 d . . .
H49A H 0.6775 0.9470 0.0980 0.098 Uiso 1 1 calc R . .
C50 C 0.6281(3) 0.4644(2) -0.10800(19) 0.0807(9) Uani 1 1 d . . .
H50A H 0.5852 0.4274 -0.1338 0.097 Uiso 1 1 calc R . .
C51 C 0.6212(3) 0.5574(2) -0.12554(17) 0.0729(8) Uani 1 1 d . . .
H51A H 0.5735 0.5837 -0.1630 0.087 Uiso 1 1 calc R . .
C52 C 1.0695(3) 0.9693(2) 0.2159(2) 0.0867(10) Uani 1 1 d . . .
H52A H 1.0965 1.0157 0.2426 0.104 Uiso 1 1 calc R . .
C53 C 0.6977(3) 0.4263(2) -0.0528(2) 0.0884(10) Uani 1 1 d . . .
H53A H 0.7024 0.3632 -0.0413 0.106 Uiso 1 1 calc R . .
C54 C 0.7430(3) 1.0152(2) 0.51995(15) 0.0703(7) Uani 1 1 d . . .
H54A H 0.6914 0.9714 0.5405 0.084 Uiso 1 1 calc R . .
C55 C 1.1102(3) 0.8778(2) 0.22881(18) 0.0784(8) Uani 1 1 d . . .
H55A H 1.1675 0.8615 0.2632 0.094 Uiso 1 1 calc R . .
C56 C 1.0603(2) 0.5807(2) 0.40784(18) 0.0734(8) Uani 1 1 d . . .
H56A H 1.1186 0.5499 0.4373 0.088 Uiso 1 1 calc R . .
C57 C 0.4123(2) 0.6587(2) 0.39283(19) 0.0775(8) Uani 1 1 d . . .
H57A H 0.3362 0.6888 0.4298 0.093 Uiso 1 1 calc R . .
C58 C 1.2804(3) 0.8259(2) -0.11564(19) 0.0777(8) Uani 1 1 d . . .
H58A H 1.3433 0.8614 -0.1129 0.093 Uiso 1 1 calc R . .
C59 C 0.2536(2) 1.23857(18) 0.26834(18) 0.0676(7) Uani 1 1 d . . .
H59A H 0.1908 1.2916 0.2671 0.081 Uiso 1 1 calc R . .
C60 C 1.2855(3) 0.7836(2) -0.19062(19) 0.0776(8) Uani 1 1 d . . .
H60A H 1.3509 0.7908 -0.2373 0.093 Uiso 1 1 calc R . .
C61 C 0.9454(3) 0.92367(18) 0.1255(2) 0.0783(9) Uani 1 1 d . . .
H61A H 0.8905 0.9409 0.0896 0.094 Uiso 1 1 calc R . .
C62 C 0.4368(4) 0.7959(3) 0.1142(3) 0.1100(14) Uani 1 1 d . . .
H62A H 0.3739 0.7586 0.1186 0.132 Uiso 1 1 calc R . .
C63 C 0.4298(3) 0.5641(2) 0.3737(2) 0.0851(9) Uani 1 1 d . . .
H63A H 0.3654 0.5305 0.3977 0.102 Uiso 1 1 calc R . .
C64 C 0.8028(4) 1.0565(3) 0.57248(19) 0.0955(11) Uani 1 1 d . . .
H64A H 0.7893 1.0412 0.6284 0.115 Uiso 1 1 calc R . .
C65 C 0.8990(3) 1.1439(2) 0.4615(2) 0.0790(8) Uani 1 1 d . . .
H65A H 0.9514 1.1873 0.4414 0.095 Uiso 1 1 calc R . .
C66 C 0.5852(4) 0.8778(3) 0.0320(2) 0.1199(15) Uani 1 1 d . . .
H66A H 0.6254 0.8965 -0.0203 0.144 Uiso 1 1 calc R . .
C67 C 0.9894(3) 0.9925(2) 0.1642(2) 0.0937(11) Uani 1 1 d . . .
H67A H 0.9631 1.0552 0.1542 0.112 Uiso 1 1 calc R . .
C69 C 0.4951(5) 0.8215(3) 0.0381(3) 0.1289(19) Uani 1 1 d . . .
H69A H 0.4741 0.8012 -0.0097 0.155 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 C20 1.889(2) . ?
Si1 C15 1.886(2) . ?
Si1 C4 1.887(2) . ?
Si1 C6 1.881(2) . ?
C1 C26 1.376(3) . ?
C1 C24 1.412(3) . ?
C1 C3 1.476(3) . ?
C2 C12 1.391(3) . ?
C2 C15 1.422(3) . ?
C2 C21 1.498(3) . ?
C3 C9 1.390(3) . ?
C3 C13 1.420(3) . ?
C4 C10 1.403(3) . ?
C4 C7 1.418(3) . ?
C5 C46 1.380(3) . ?
C5 C33 1.385(3) . ?
C5 C8 1.493(3) . ?
C6 C27 1.400(3) . ?
C6 C23 1.399(3) . ?
C7 C13 1.394(3) . ?
C7 C17 1.508(3) . ?
C8 C11 1.392(3) . ?
C8 C14 1.393(3) . ?
C9 C10 1.396(3) . ?
C9 C16 1.495(3) . ?
C10 H10A 0.9300 . ?
C11 C12 1.426(3) . ?
C11 C19 1.476(3) . ?
C12 C28 1.486(3) . ?
C13 C18 1.489(3) . ?
C14 C15 1.406(3) . ?
C14 H14A 0.9300 . ?
C16 C54 1.374(3) . ?
C16 C43 1.387(3) . ?
C17 C49 1.372(4) . ?
C17 C47 1.387(3) . ?
C18 C32 1.373(3) . ?
C18 C24 1.415(3) . ?
C19 C29 1.379(3) . ?
C19 C22 1.409(3) . ?
C20 C30 1.396(3) . ?
C20 C34 1.398(3) . ?
C21 C61 1.388(3) . ?
C21 C37 1.376(3) . ?
C22 C38 1.402(3) . ?
C22 C28 1.415(3) . ?
C23 C44 1.381(3) . ?
C23 H23A 0.9300 . ?
C24 C25 1.398(3) . ?
C25 C31 1.414(3) . ?
C25 C59 1.413(3) . ?
C26 C41 1.415(3) . ?
C26 H26A 0.9300 . ?
C27 C40 1.377(3) . ?
C27 H27A 0.9300 . ?
C28 C36 1.380(3) . ?
C29 C35 1.414(3) . ?
C29 H29A 0.9300 . ?
C30 C42 1.381(3) . ?
C30 H30A 0.9300 . ?
C31 C41 1.366(3) . ?
C31 H31A 0.9300 . ?
C32 C39 1.421(3) . ?
C32 H32A 0.9300 . ?
C33 C51 1.390(3) . ?
C33 H33A 0.9300 . ?
C34 C57 1.388(3) . ?
C34 H34A 0.9300 . ?
C35 C45 1.369(4) . ?
C35 H35A 0.9300 . ?
C36 C58 1.408(4) . ?
C36 H36A 0.9300 . ?
C37 C55 1.388(3) . ?
C37 H37A 0.9300 . ?
C38 C45 1.415(4) . ?
C38 C60 1.415(4) . ?
C39 C59 1.361(4) . ?
C39 H39A 0.9300 . ?
C40 C56 1.375(4) . ?
C40 H40A 0.9300 . ?
C41 H41A 0.9300 . ?
C42 C63 1.380(4) . ?
C42 H42A 0.9300 . ?
C43 C65 1.389(3) . ?
C43 H43A 0.9300 . ?
C44 C56 1.376(4) . ?
C44 H44A 0.9300 . ?
C45 H45A 0.9300 . ?
C46 C53 1.394(3) . ?
C46 H46A 0.9300 . ?
C47 C62 1.387(4) . ?
C47 H47A 0.9300 . ?
C48 C64 1.360(4) . ?
C48 C65 1.367(4) . ?
C48 H48A 0.9300 . ?
C49 C66 1.385(4) . ?
C49 H49A 0.9300 . ?
C50 C51 1.372(4) . ?
C50 C53 1.362(4) . ?
C50 H50A 0.9300 . ?
C51 H51A 0.9300 . ?
C52 C67 1.347(4) . ?
C52 C55 1.353(4) . ?
C52 H52A 0.9300 . ?
C53 H53A 0.9300 . ?
C54 C64 1.389(3) . ?
C54 H54A 0.9300 . ?
C55 H55A 0.9300 . ?
C56 H56A 0.9300 . ?
C57 C63 1.378(4) . ?
C57 H57A 0.9300 . ?
C58 C60 1.366(4) . ?
C58 H58A 0.9300 . ?
C59 H59A 0.9300 . ?
C60 H60A 0.9300 . ?
C61 C67 1.396(4) . ?
C61 H61A 0.9300 . ?
C62 C69 1.345(6) . ?
C62 H62A 0.9300 . ?
C63 H63A 0.9300 . ?
C64 H64A 0.9300 . ?
C65 H65A 0.9300 . ?
C66 C69 1.363(6) . ?
C66 H66A 0.9300 . ?
C67 H67A 0.9300 . ?
C69 H69A 0.9300 . ?

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
C20 Si1 C15 112.95(9) . . ?
C20 Si1 C4 107.90(9) . . ?
C15 Si1 C4 111.24(9) . . ?
C20 Si1 C6 101.59(9) . . ?
C15 Si1 C6 109.90(9) . . ?
C4 Si1 C6 112.93(9) . . ?
C26 C1 C24 118.46(19) . . ?
C26 C1 C3 135.8(2) . . ?
C24 C1 C3 105.77(17) . . ?
C12 C2 C15 118.54(17) . . ?
C12 C2 C21 119.05(18) . . ?
C15 C2 C21 122.34(18) . . ?
C9 C3 C13 120.17(17) . . ?
C9 C3 C1 131.11(18) . . ?
C13 C3 C1 108.72(17) . . ?
C10 C4 C7 118.08(18) . . ?
C10 C4 Si1 119.67(15) . . ?
C7 C4 Si1 122.21(14) . . ?
C46 C5 C33 118.2(2) . . ?
C46 C5 C8 121.0(2) . . ?
C33 C5 C8 120.80(19) . . ?
C27 C6 C23 115.89(19) . . ?
C27 C6 Si1 122.08(16) . . ?
C23 C6 Si1 121.69(15) . . ?
C13 C7 C4 118.69(17) . . ?
C13 C7 C17 118.96(17) . . ?
C4 C7 C17 122.10(18) . . ?
C11 C8 C14 117.02(17) . . ?
C11 C8 C5 123.15(18) . . ?
C14 C8 C5 119.81(18) . . ?
C3 C9 C10 117.53(17) . . ?
C3 C9 C16 122.05(17) . . ?
C10 C9 C16 120.39(17) . . ?
C9 C10 C4 123.69(18) . . ?
C9 C10 H10A 118.2 . . ?
C4 C10 H10A 118.2 . . ?
C8 C11 C12 120.43(18) . . ?
C8 C11 C19 131.35(18) . . ?
C12 C11 C19 108.19(17) . . ?
C2 C12 C11 121.59(18) . . ?
C2 C12 C28 130.59(18) . . ?
C11 C12 C28 107.78(18) . . ?
C7 C13 C3 121.48(17) . . ?
C7 C13 C18 130.87(18) . . ?
C3 C13 C18 107.66(17) . . ?
C8 C14 C15 124.24(19) . . ?
C8 C14 H14A 117.9 . . ?
C15 C14 H14A 117.9 . . ?
C14 C15 C2 118.03(18) . . ?
C14 C15 Si1 119.17(15) . . ?
C2 C15 Si1 122.77(14) . . ?
C54 C16 C43 118.5(2) . . ?
C54 C16 C9 121.6(2) . . ?
C43 C16 C9 119.90(19) . . ?
C49 C17 C47 118.1(2) . . ?
C49 C17 C7 118.7(2) . . ?
C47 C17 C7 123.1(2) . . ?
C32 C18 C24 118.2(2) . . ?
C32 C18 C13 136.1(2) . . ?
C24 C18 C13 105.71(17) . . ?
C29 C19 C22 118.2(2) . . ?
C29 C19 C11 135.6(2) . . ?
C22 C19 C11 106.19(18) . . ?
C30 C20 C34 117.0(2) . . ?
C30 C20 Si1 121.30(16) . . ?
C34 C20 Si1 121.32(16) . . ?
C61 C21 C37 117.4(2) . . ?
C61 C21 C2 119.5(2) . . ?
C37 C21 C2 123.1(2) . . ?
C38 C22 C19 124.0(2) . . ?
C38 C22 C28 123.9(2) . . ?
C19 C22 C28 112.01(19) . . ?
C44 C23 C6 122.0(2) . . ?
C44 C23 H23A 119.0 . . ?
C6 C23 H23A 119.0 . . ?
C25 C24 C1 123.6(2) . . ?
C25 C24 C18 124.2(2) . . ?
C1 C24 C18 112.15(18) . . ?
C24 C25 C31 116.2(2) . . ?
C24 C25 C59 115.7(2) . . ?
C31 C25 C59 128.1(2) . . ?
C1 C26 C41 118.8(2) . . ?
C1 C26 H26A 120.6 . . ?
C41 C26 H26A 120.6 . . ?
C40 C27 C6 122.3(2) . . ?
C40 C27 H27A 118.8 . . ?
C6 C27 H27A 118.8 . . ?
C36 C28 C22 118.4(2) . . ?
C36 C28 C12 135.7(2) . . ?
C22 C28 C12 105.83(18) . . ?
C19 C29 C35 118.9(2) . . ?
C19 C29 H29A 120.5 . . ?
C35 C29 H29A 120.5 . . ?
C20 C30 C42 121.9(2) . . ?
C20 C30 H30A 119.1 . . ?
C42 C30 H30A 119.1 . . ?
C41 C31 C25 120.6(2) . . ?
C41 C31 H31A 119.7 . . ?
C25 C31 H31A 119.7 . . ?
C18 C32 C39 118.4(2) . . ?
C18 C32 H32A 120.8 . . ?
C39 C32 H32A 120.8 . . ?
C5 C33 C51 121.3(2) . . ?
C5 C33 H33A 119.3 . . ?
C51 C33 H33A 119.3 . . ?
C20 C34 C57 121.4(2) . . ?
C20 C34 H34A 119.3 . . ?
C57 C34 H34A 119.3 . . ?
C45 C35 C29 122.2(2) . . ?
C45 C35 H35A 118.9 . . ?
C29 C35 H35A 118.9 . . ?
C28 C36 C58 118.4(3) . . ?
C28 C36 H36A 120.8 . . ?
C58 C36 H36A 120.8 . . ?
C21 C37 C55 121.0(3) . . ?
C21 C37 H37A 119.5 . . ?
C55 C37 H37A 119.5 . . ?
C22 C38 C45 116.0(2) . . ?
C22 C38 C60 115.7(2) . . ?
C45 C38 C60 128.3(2) . . ?
C59 C39 C32 122.7(2) . . ?
C59 C39 H39A 118.7 . . ?
C32 C39 H39A 118.7 . . ?
C27 C40 C56 120.0(2) . . ?
C27 C40 H40A 120.0 . . ?
C56 C40 H40A 120.0 . . ?
C31 C41 C26 122.3(2) . . ?
C31 C41 H41A 118.9 . . ?
C26 C41 H41A 118.9 . . ?
C63 C42 C30 119.8(2) . . ?
C63 C42 H42A 120.1 . . ?
C30 C42 H42A 120.1 . . ?
C16 C43 C65 120.9(2) . . ?
C16 C43 H43A 119.6 . . ?
C65 C43 H43A 119.6 . . ?
C56 C44 C23 120.1(2) . . ?
C56 C44 H44A 120.0 . . ?
C23 C44 H44A 120.0 . . ?
C35 C45 C38 120.6(2) . . ?
C35 C45 H45A 119.7 . . ?
C38 C45 H45A 119.7 . . ?
C5 C46 C53 120.2(2) . . ?
C5 C46 H46A 119.9 . . ?
C53 C46 H46A 119.9 . . ?
C62 C47 C17 119.6(3) . . ?
C62 C47 H47A 120.2 . . ?
C17 C47 H47A 120.2 . . ?
C64 C48 C65 120.1(2) . . ?
C64 C48 H48A 120.0 . . ?
C65 C48 H48A 120.0 . . ?
C17 C49 C66 120.9(3) . . ?
C17 C49 H49A 119.6 . . ?
C66 C49 H49A 119.6 . . ?
C51 C50 C53 119.9(2) . . ?
C51 C50 H50A 120.0 . . ?
C53 C50 H50A 120.0 . . ?
C50 C51 C33 119.5(3) . . ?
C50 C51 H51A 120.3 . . ?
C33 C51 H51A 120.3 . . ?
C67 C52 C55 119.4(3) . . ?
C67 C52 H52A 120.3 . . ?
C55 C52 H52A 120.3 . . ?
C50 C53 C46 120.8(3) . . ?
C50 C53 H53A 119.6 . . ?
C46 C53 H53A 119.6 . . ?
C16 C54 C64 120.2(3) . . ?
C16 C54 H54A 119.9 . . ?
C64 C54 H54A 119.9 . . ?
C52 C55 C37 120.9(3) . . ?
C52 C55 H55A 119.5 . . ?
C37 C55 H55A 119.5 . . ?
C44 C56 C40 119.7(2) . . ?
C44 C56 H56A 120.1 . . ?
C40 C56 H56A 120.1 . . ?
C63 C57 C34 119.9(2) . . ?
C63 C57 H57A 120.0 . . ?
C34 C57 H57A 120.0 . . ?
C36 C58 C60 123.0(2) . . ?
C36 C58 H58A 118.5 . . ?
C60 C58 H58A 118.5 . . ?
C39 C59 C25 120.8(2) . . ?
C39 C59 H59A 119.6 . . ?
C25 C59 H59A 119.6 . . ?
C58 C60 C38 120.7(2) . . ?
C58 C60 H60A 119.7 . . ?
C38 C60 H60A 119.7 . . ?
C21 C61 C67 120.3(3) . . ?
C21 C61 H61A 119.8 . . ?
C67 C61 H61A 119.8 . . ?
C47 C62 C69 121.8(4) . . ?
C47 C62 H62A 119.1 . . ?
C69 C62 H62A 119.1 . . ?
C57 C63 C42 120.0(2) . . ?
C57 C63 H63A 120.0 . . ?
C42 C63 H63A 120.0 . . ?
C48 C64 C54 120.8(3) . . ?
C48 C64 H64A 119.6 . . ?
C54 C64 H64A 119.6 . . ?
C48 C65 C43 119.6(3) . . ?
C48 C65 H65A 120.2 . . ?
C43 C65 H65A 120.2 . . ?
C69 C66 C49 120.5(4) . . ?
C69 C66 H66A 119.7 . . ?
C49 C66 H66A 119.7 . . ?
C52 C67 C61 121.0(3) . . ?
C52 C67 H67A 119.5 . . ?
C61 C67 H67A 119.5 . . ?
C66 C69 C62 119.0(3) . . ?
C66 C69 H69A 120.5 . . ?
C62 C69 H69A 120.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C26 C1 C3 C9 -0.2(4) . . . . ?
C24 C1 C3 C9 178.5(2) . . . . ?
C26 C1 C3 C13 -179.2(2) . . . . ?
C24 C1 C3 C13 -0.5(2) . . . . ?
C20 Si1 C4 C10 111.67(17) . . . . ?
C15 Si1 C4 C10 -123.91(16) . . . . ?
C6 Si1 C4 C10 0.2(2) . . . . ?
C20 Si1 C4 C7 -66.22(18) . . . . ?
C15 Si1 C4 C7 58.20(18) . . . . ?
C6 Si1 C4 C7 -177.68(16) . . . . ?
C20 Si1 C6 C27 106.32(18) . . . . ?
C15 Si1 C6 C27 -13.5(2) . . . . ?
C4 Si1 C6 C27 -138.38(17) . . . . ?
C20 Si1 C6 C23 -66.71(19) . . . . ?
C15 Si1 C6 C23 173.45(17) . . . . ?
C4 Si1 C6 C23 48.6(2) . . . . ?
C10 C4 C7 C13 -5.7(3) . . . . ?
Si1 C4 C7 C13 172.19(15) . . . . ?
C10 C4 C7 C17 168.4(2) . . . . ?
Si1 C4 C7 C17 -13.6(3) . . . . ?
C46 C5 C8 C11 116.6(3) . . . . ?
C33 C5 C8 C11 -65.7(3) . . . . ?
C46 C5 C8 C14 -64.6(3) . . . . ?
C33 C5 C8 C14 113.1(2) . . . . ?
C13 C3 C9 C10 -5.1(3) . . . . ?
C1 C3 C9 C10 176.1(2) . . . . ?
C13 C3 C9 C16 173.21(18) . . . . ?
C1 C3 C9 C16 -5.7(3) . . . . ?
C3 C9 C10 C4 3.2(3) . . . . ?
C16 C9 C10 C4 -175.09(19) . . . . ?
C7 C4 C10 C9 2.2(3) . . . . ?
Si1 C4 C10 C9 -175.74(16) . . . . ?
C14 C8 C11 C12 -2.7(3) . . . . ?
C5 C8 C11 C12 176.16(18) . . . . ?
C14 C8 C11 C19 175.1(2) . . . . ?
C5 C8 C11 C19 -6.0(3) . . . . ?
C15 C2 C12 C11 3.5(3) . . . . ?
C21 C2 C12 C11 -173.45(18) . . . . ?
C15 C2 C12 C28 -173.8(2) . . . . ?
C21 C2 C12 C28 9.3(3) . . . . ?
C8 C11 C12 C2 -0.2(3) . . . . ?
C19 C11 C12 C2 -178.48(18) . . . . ?
C8 C11 C12 C28 177.62(18) . . . . ?
C19 C11 C12 C28 -0.6(2) . . . . ?
C4 C7 C13 C3 4.0(3) . . . . ?
C17 C7 C13 C3 -170.40(19) . . . . ?
C4 C7 C13 C18 -176.22(19) . . . . ?
C17 C7 C13 C18 9.4(3) . . . . ?
C9 C3 C13 C7 1.6(3) . . . . ?
C1 C3 C13 C7 -179.34(18) . . . . ?
C9 C3 C13 C18 -178.28(17) . . . . ?
C1 C3 C13 C18 0.8(2) . . . . ?
C11 C8 C14 C15 2.4(3) . . . . ?
C5 C8 C14 C15 -176.44(19) . . . . ?
C8 C14 C15 C2 0.7(3) . . . . ?
C8 C14 C15 Si1 178.79(16) . . . . ?
C12 C2 C15 C14 -3.6(3) . . . . ?
C21 C2 C15 C14 173.15(18) . . . . ?
C12 C2 C15 Si1 178.39(15) . . . . ?
C21 C2 C15 Si1 -4.8(3) . . . . ?
C20 Si1 C15 C14 -0.92(19) . . . . ?
C4 Si1 C15 C14 -122.44(16) . . . . ?
C6 Si1 C15 C14 111.74(16) . . . . ?
C20 Si1 C15 C2 177.02(16) . . . . ?
C4 Si1 C15 C2 55.50(18) . . . . ?
C6 Si1 C15 C2 -70.32(18) . . . . ?
C3 C9 C16 C54 108.7(3) . . . . ?
C10 C9 C16 C54 -73.1(3) . . . . ?
C3 C9 C16 C43 -72.5(3) . . . . ?
C10 C9 C16 C43 105.7(2) . . . . ?
C13 C7 C17 C49 78.1(3) . . . . ?
C4 C7 C17 C49 -96.1(3) . . . . ?
C13 C7 C17 C47 -99.6(3) . . . . ?
C4 C7 C17 C47 86.2(3) . . . . ?
C7 C13 C18 C32 0.2(4) . . . . ?
C3 C13 C18 C32 180.0(2) . . . . ?
C7 C13 C18 C24 179.3(2) . . . . ?
C3 C13 C18 C24 -0.9(2) . . . . ?
C8 C11 C19 C29 -0.6(4) . . . . ?
C12 C11 C19 C29 177.4(2) . . . . ?
C8 C11 C19 C22 -177.6(2) . . . . ?
C12 C11 C19 C22 0.4(2) . . . . ?
C15 Si1 C20 C30 52.5(2) . . . . ?
C4 Si1 C20 C30 175.84(17) . . . . ?
C6 Si1 C20 C30 -65.2(2) . . . . ?
C15 Si1 C20 C34 -134.95(18) . . . . ?
C4 Si1 C20 C34 -11.6(2) . . . . ?
C6 Si1 C20 C34 107.39(19) . . . . ?
C12 C2 C21 C61 72.8(3) . . . . ?
C15 C2 C21 C61 -104.0(3) . . . . ?
C12 C2 C21 C37 -106.3(3) . . . . ?
C15 C2 C21 C37 76.9(3) . . . . ?
C29 C19 C22 C38 -0.4(3) . . . . ?
C11 C19 C22 C38 177.2(2) . . . . ?
C29 C19 C22 C28 -177.54(19) . . . . ?
C11 C19 C22 C28 0.1(2) . . . . ?
C27 C6 C23 C44 1.5(3) . . . . ?
Si1 C6 C23 C44 174.91(19) . . . . ?
C26 C1 C24 C25 0.3(3) . . . . ?
C3 C1 C24 C25 -178.74(19) . . . . ?
C26 C1 C24 C18 178.89(19) . . . . ?
C3 C1 C24 C18 -0.1(2) . . . . ?
C32 C18 C24 C25 -1.5(3) . . . . ?
C13 C18 C24 C25 179.22(19) . . . . ?
C32 C18 C24 C1 179.91(19) . . . . ?
C13 C18 C24 C1 0.6(2) . . . . ?
C1 C24 C25 C31 1.2(3) . . . . ?
C18 C24 C25 C31 -177.3(2) . . . . ?
C1 C24 C25 C59 -179.5(2) . . . . ?
C18 C24 C25 C59 2.1(3) . . . . ?
C24 C1 C26 C41 -1.2(3) . . . . ?
C3 C1 C26 C41 177.4(2) . . . . ?
C23 C6 C27 C40 -1.3(3) . . . . ?
Si1 C6 C27 C40 -174.66(18) . . . . ?
C38 C22 C28 C36 -0.8(3) . . . . ?
C19 C22 C28 C36 176.4(2) . . . . ?
C38 C22 C28 C12 -177.6(2) . . . . ?
C19 C22 C28 C12 -0.4(2) . . . . ?
C2 C12 C28 C36 2.2(4) . . . . ?
C11 C12 C28 C36 -175.3(3) . . . . ?
C2 C12 C28 C22 178.2(2) . . . . ?
C11 C12 C28 C22 0.7(2) . . . . ?
C22 C19 C29 C35 -1.7(3) . . . . ?
C11 C19 C29 C35 -178.5(2) . . . . ?
C34 C20 C30 C42 1.5(4) . . . . ?
Si1 C20 C30 C42 174.4(2) . . . . ?
C24 C25 C31 C41 -1.7(3) . . . . ?
C59 C25 C31 C41 179.0(2) . . . . ?
C24 C18 C32 C39 0.0(3) . . . . ?
C13 C18 C32 C39 179.1(2) . . . . ?
C46 C5 C33 C51 -0.5(4) . . . . ?
C8 C5 C33 C51 -178.3(2) . . . . ?
C30 C20 C34 C57 -0.9(4) . . . . ?
Si1 C20 C34 C57 -173.8(2) . . . . ?
C19 C29 C35 C45 1.8(3) . . . . ?
C22 C28 C36 C58 0.6(3) . . . . ?
C12 C28 C36 C58 176.3(2) . . . . ?
C61 C21 C37 C55 2.0(4) . . . . ?
C2 C21 C37 C55 -178.9(2) . . . . ?
C19 C22 C38 C45 2.5(3) . . . . ?
C28 C22 C38 C45 179.3(2) . . . . ?
C19 C22 C38 C60 -176.4(2) . . . . ?
C28 C22 C38 C60 0.4(4) . . . . ?
C18 C32 C39 C59 0.7(4) . . . . ?
C6 C27 C40 C56 0.2(4) . . . . ?
C25 C31 C41 C26 0.8(4) . . . . ?
C1 C26 C41 C31 0.7(4) . . . . ?
C20 C30 C42 C63 -1.4(4) . . . . ?
C54 C16 C43 C65 -0.1(4) . . . . ?
C9 C16 C43 C65 -179.0(2) . . . . ?
C6 C23 C44 C56 -0.7(4) . . . . ?
C29 C35 C45 C38 0.4(4) . . . . ?
C22 C38 C45 C35 -2.4(4) . . . . ?
C60 C38 C45 C35 176.3(3) . . . . ?
C33 C5 C46 C53 1.0(4) . . . . ?
C8 C5 C46 C53 178.8(2) . . . . ?
C49 C17 C47 C62 1.7(4) . . . . ?
C7 C17 C47 C62 179.4(2) . . . . ?
C47 C17 C49 C66 -2.5(4) . . . . ?
C7 C17 C49 C66 179.7(3) . . . . ?
C53 C50 C51 C33 0.2(5) . . . . ?
C5 C33 C51 C50 -0.1(4) . . . . ?
C51 C50 C53 C46 0.3(5) . . . . ?
C5 C46 C53 C50 -0.9(5) . . . . ?
C43 C16 C54 C64 0.8(4) . . . . ?
C9 C16 C54 C64 179.6(3) . . . . ?
C67 C52 C55 C37 -1.8(5) . . . . ?
C21 C37 C55 C52 0.0(4) . . . . ?
C23 C44 C56 C40 -0.4(4) . . . . ?
C27 C40 C56 C44 0.6(4) . . . . ?
C20 C34 C57 C63 0.0(4) . . . . ?
C28 C36 C58 C60 -0.3(4) . . . . ?
C32 C39 C59 C25 0.0(4) . . . . ?
C24 C25 C59 C39 -1.3(3) . . . . ?
C31 C25 C59 C39 178.0(3) . . . . ?
C36 C58 C60 C38 0.0(5) . . . . ?
C22 C38 C60 C58 0.0(4) . . . . ?
C45 C38 C60 C58 -178.7(3) . . . . ?
C37 C21 C61 C67 -2.2(4) . . . . ?
C2 C21 C61 C67 178.7(3) . . . . ?
C17 C47 C62 C69 0.3(5) . . . . ?
C34 C57 C63 C42 0.2(5) . . . . ?
C30 C42 C63 C57 0.4(5) . . . . ?
C65 C48 C64 C54 1.5(5) . . . . ?
C16 C54 C64 C48 -1.5(5) . . . . ?
C64 C48 C65 C43 -0.9(5) . . . . ?
C16 C43 C65 C48 0.2(4) . . . . ?
C17 C49 C66 C69 1.4(5) . . . . ?
C55 C52 C67 C61 1.6(5) . . . . ?
C21 C61 C67 C52 0.4(5) . . . . ?
C49 C66 C69 C62 0.6(6) . . . . ?
C47 C62 C69 C66 -1.4(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.928
_diffrn_reflns_theta_full        27.67
_diffrn_measured_fraction_theta_full 0.928
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.061
_database_code_depnum_ccdc_archive 'CCDC 971318'
