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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound3


_audit_creation_date             2013-04-24
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C24 H26 Si2'
_chemical_formula_sum            'C24 H26 Si2'
_chemical_formula_weight         370.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H14 Si2'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.26970(15)
_cell_length_b                   5.81937(7)
_cell_length_c                   16.56046(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.6391(11)
_cell_angle_gamma                90.00
_cell_volume                     1070.74(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    32860
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.0380
_cell_measurement_theta_min      3.8630
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  1.146
_exptl_absorpt_correction_T_min  0.998
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.1755
_exptl_crystal_size_mid          0.1167
_exptl_crystal_size_min          0.0427
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0113
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            59469
_diffrn_reflns_theta_full        30.0140
_diffrn_reflns_theta_max         30.3013
_diffrn_reflns_theta_min         3.67
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 10.6228
_diffrn_measured_fraction_theta_full 0.9983
_diffrn_measured_fraction_theta_max 0.9874
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   11.00   53.00   1.0000   57.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7042   38.0000 -180.0000 42

#__ type_ start__ end____ width___ exp.time_
  2 omega  -92.00  -42.00   1.0000   57.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7042  157.0000  114.7132 50

#__ type_ start__ end____ width___ exp.time_
  3 omega  -88.00  -63.00   1.0000   57.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7042  151.0000 -131.5647 25

#__ type_ start__ end____ width___ exp.time_
  4 omega   35.00   86.00   1.0000   57.0000
omega____ theta____ kappa____ phi______ frames
    -       17.4854   57.0000 -180.0000 51

#__ type_ start__ end____ width___ exp.time_
  5 omega  -19.00   56.00   1.0000   57.0000
omega____ theta____ kappa____ phi______ frames
    -       17.4854  -99.0000  150.0000 75

#__ type_ start__ end____ width___ exp.time_
  6 omega  -51.00   43.00   1.0000   57.0000
omega____ theta____ kappa____ phi______ frames
    -       17.4854  -57.0000   30.0000 94

#__ type_ start__ end____ width___ exp.time_
  7 omega   -3.00   89.00   1.0000   57.0000
omega____ theta____ kappa____ phi______ frames
    -       17.4854   38.0000   90.0000 92

#__ type_ start__ end____ width___ exp.time_
  8 omega   35.00   94.00   1.0000   57.0000
omega____ theta____ kappa____ phi______ frames
    -       17.4854  178.0000   30.0000 59

#__ type_ start__ end____ width___ exp.time_
  9 omega   -4.00   78.00   1.0000   57.0000
omega____ theta____ kappa____ phi______ frames
    -       17.4854   57.0000  150.0000 82

#__ type_ start__ end____ width___ exp.time_
 10 omega  -13.00   89.00   1.0000   57.0000
omega____ theta____ kappa____ phi______ frames
    -       17.4854   77.0000  -60.0000 102

#__ type_ start__ end____ width___ exp.time_
 11 omega -101.00  -55.00   1.0000   57.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7042  178.0000    0.0000 46

#__ type_ start__ end____ width___ exp.time_
 12 omega  -71.00  -23.00   1.0000   57.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7042  125.0000  101.4427 48

#__ type_ start__ end____ width___ exp.time_
 13 omega  -37.00   54.00   1.0000   57.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7042   38.0000  -60.0000 91

#__ type_ start__ end____ width___ exp.time_
 14 omega  -20.00   56.00   1.0000   57.0000
omega____ theta____ kappa____ phi______ frames
    -       17.4854  -99.0000   30.0000 76

#__ type_ start__ end____ width___ exp.time_
 15 omega   -3.00   89.00   1.0000   57.0000
omega____ theta____ kappa____ phi______ frames
    -       17.4854   38.0000   60.0000 92

#__ type_ start__ end____ width___ exp.time_
 16 omega  -13.00   89.00   1.0000   57.0000
omega____ theta____ kappa____ phi______ frames
    -       17.4854   77.0000 -180.0000 102

#__ type_ start__ end____ width___ exp.time_
 17 omega   -3.00   89.00   1.0000   57.0000
omega____ theta____ kappa____ phi______ frames
    -       17.4854   38.0000 -150.0000 92

#__ type_ start__ end____ width___ exp.time_
 18 omega   -3.00   89.00   1.0000   57.0000
omega____ theta____ kappa____ phi______ frames
    -       17.4854   38.0000  -30.0000 92

#__ type_ start__ end____ width___ exp.time_
 19 omega  -74.00  -27.00   1.0000   57.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7042  130.0000   58.5847 47

#__ type_ start__ end____ width___ exp.time_
 20 omega  -37.00   54.00   1.0000   57.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7042   38.0000   60.0000 91

#__ type_ start__ end____ width___ exp.time_
 21 omega  -85.00  -35.00   1.0000   57.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7042  147.0000   12.5487 50

#__ type_ start__ end____ width___ exp.time_
 22 omega  -88.00  -37.00   1.0000   57.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7042  151.0000 -171.4024 51

#__ type_ start__ end____ width___ exp.time_
 23 omega  -90.00  -38.00   1.0000   57.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7042  153.0000  -37.3208 52

#__ type_ start__ end____ width___ exp.time_
 24 omega  -13.00   89.00   1.0000   57.0000
omega____ theta____ kappa____ phi______ frames
    -       17.4854   77.0000   60.0000 102

#__ type_ start__ end____ width___ exp.time_
 25 omega   34.00  102.00   1.0000   57.0000
omega____ theta____ kappa____ phi______ frames
    -       17.4854 -178.0000  -90.0000 68

#__ type_ start__ end____ width___ exp.time_
 26 omega  -20.00   56.00   1.0000   57.0000
omega____ theta____ kappa____ phi______ frames
    -       17.4854  -99.0000   60.0000 76

#__ type_ start__ end____ width___ exp.time_
 27 omega  -88.00  -37.00   1.0000   57.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7042  151.0000 -131.5647 51

#__ type_ start__ end____ width___ exp.time_
 28 omega   34.00   72.00   1.0000   57.0000
omega____ theta____ kappa____ phi______ frames
    -       17.4854 -178.0000  120.0000 38
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0140927000
_diffrn_orient_matrix_UB_12      0.1153299000
_diffrn_orient_matrix_UB_13      0.0117619000
_diffrn_orient_matrix_UB_21      -0.0538468000
_diffrn_orient_matrix_UB_22      0.0076629000
_diffrn_orient_matrix_UB_23      0.0167173000
_diffrn_orient_matrix_UB_31      0.0312850000
_diffrn_orient_matrix_UB_32      -0.0387631000
_diffrn_orient_matrix_UB_33      0.0383176000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2870
_reflns_number_total             3116
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         3116
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0327
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0464P)²+0.5042P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.0963
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 -0.07236(2) -0.51411(5) -0.339988(16) 0.01665(9) Uani 1 1 d . . .
C1 C 0.09856(9) -0.02074(17) -0.14841(6) 0.01757(19) Uani 1 1 d . . .
C2 C 0.04757(9) -0.01421(16) -0.07387(6) 0.01567(18) Uani 1 1 d . . .
C3 C -0.03400(9) -0.17926(17) -0.05562(6) 0.01693(19) Uani 1 1 d . . .
H3 H -0.0571 -0.3010 -0.0932 0.020 Uiso 1 1 calc R . .
C4 C -0.08244(8) -0.16924(17) 0.01681(6) 0.01647(19) Uani 1 1 d . . .
C5 C -0.16768(9) -0.33581(18) 0.03458(6) 0.0206(2) Uani 1 1 d . . .
H5 H -0.1902 -0.4590 -0.0025 0.025 Uiso 1 1 calc R . .
C6 C -0.21712(10) -0.31960(19) 0.10430(7) 0.0234(2) Uani 1 1 d . . .
H6 H -0.2755 -0.4290 0.1144 0.028 Uiso 1 1 calc R . .
C8 C 0.05654(9) -0.19100(18) -0.20933(6) 0.01922(19) Uani 1 1 d . . .
C9 C 0.01321(10) -0.32863(19) -0.26058(6) 0.0204(2) Uani 1 1 d . . .
C10 C -0.16876(10) -0.31865(19) -0.41254(6) 0.0223(2) Uani 1 1 d . . .
H10A H -0.2300 -0.2484 -0.3849 0.033 Uiso 1 1 calc R . .
H10B H -0.2081 -0.4069 -0.4600 0.033 Uiso 1 1 calc R . .
H10C H -0.1187 -0.1980 -0.4309 0.033 Uiso 1 1 calc R . .
C11 C 0.03280(11) -0.6812(2) -0.39297(7) 0.0280(2) Uani 1 1 d . . .
H11A H 0.0885 -0.5757 -0.4137 0.042 Uiso 1 1 calc R . .
H11B H -0.0133 -0.7666 -0.4388 0.042 Uiso 1 1 calc R . .
H11C H 0.0785 -0.7892 -0.3543 0.042 Uiso 1 1 calc R . .
C12 C -0.16626(10) -0.71499(19) -0.29001(7) 0.0239(2) Uani 1 1 d . . .
H12A H -0.1146 -0.8025 -0.2473 0.036 Uiso 1 1 calc R . .
H12B H -0.2084 -0.8211 -0.3310 0.036 Uiso 1 1 calc R . .
H12C H -0.2252 -0.6272 -0.2654 0.036 Uiso 1 1 calc R . .
C7 C -0.18222(9) -0.1410(2) 0.16177(6) 0.0220(2) Uani 1 1 d . . .
H7 H -0.2171 -0.1331 0.2101 0.026 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 C9 1.8438(11) . ?
Si1 C10 1.8656(11) . ?
Si1 C11 1.8622(11) . ?
Si1 C12 1.8615(11) . ?
C1 C2 1.4468(14) . ?
C1 C8 1.4365(14) . ?
C1 C7 1.3762(14) 3 ?
C2 C3 1.3972(14) . ?
C2 C4 1.4362(13) 3 ?
C3 H3 0.9500 . ?
C3 C4 1.3998(14) . ?
C4 C2 1.4363(13) 3 ?
C4 C5 1.4295(14) . ?
C5 H5 0.9500 . ?
C5 C6 1.3667(15) . ?
C6 H6 0.9500 . ?
C6 C7 1.4195(15) . ?
C8 C9 1.2089(15) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C7 C1 1.3763(15) 3 ?
C7 H7 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 Si1 C10 106.32(5) . . ?
C9 Si1 C11 110.10(5) . . ?
C9 Si1 C12 108.59(5) . . ?
C11 Si1 C10 111.27(5) . . ?
C12 Si1 C10 110.86(5) . . ?
C12 Si1 C11 109.61(6) . . ?
C8 C1 C2 119.07(9) . . ?
C7 C1 C2 119.99(9) 3 . ?
C7 C1 C8 120.87(9) 3 . ?
C3 C2 C1 122.43(9) . . ?
C3 C2 C4 119.08(9) . 3 ?
C4 C2 C1 118.48(9) 3 . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.46(9) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C2 119.46(9) . 3 ?
C3 C4 C5 121.34(9) . . ?
C5 C4 C2 119.20(9) . 3 ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.67(10) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.70(10) . . ?
C7 C6 H6 119.6 . . ?
C9 C8 C1 175.46(11) . . ?
C8 C9 Si1 171.93(9) . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C1 C7 C6 120.89(10) 3 . ?
C1 C7 H7 119.6 3 . ?
C6 C7 H7 119.6 . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
14 0 -13 0.0214 13.9516 0.0711 -13.0421 0.0514 -0.9687 -0.0660
-1 -8 -2 0.0836 -0.8798 -8.0041 -2.0823 -0.9600 -0.0488 0.2029
-6 0 -20 0.0586 -6.0529 -0.0079 -19.9753 -0.3212 -0.0081 -0.9545
0 8 0 0.0840 -0.1252 8.0016 0.0861 0.9221 0.0695 -0.3108
-14 0 13 0.0214 -13.9516 -0.0711 13.0421 -0.0514 0.9687 0.0660
6 0 20 0.0581 6.0529 0.0079 19.9753 0.3212 0.0081 0.9545
_database_code_depnum_ccdc_archive 'CCDC 994028'
#######################################################################
#
#                 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.
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data_compound4


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
  
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H26 Si2'
_chemical_formula_sum            'C24 H26 Si2'
_chemical_formula_weight         370.63

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           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   23.6928(2)
_cell_length_b                   8.63130(10)
_cell_length_c                   24.1592(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.0424(5)
_cell_angle_gamma                90.00
_cell_volume                     4400.40(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    110283
_cell_measurement_theta_min      2.910
_cell_measurement_theta_max      27.485

_exptl_crystal_description       fragment
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1584
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9519
_exptl_absorpt_correction_T_max  0.9582
_exptl_absorpt_process_details   
'Denzo and Scalepack (Otwinowski & Minor, 1997)'

_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  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            93358
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         27.49
_reflns_number_total             10078
_reflns_number_gt                8795
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect, Bruker AXS, 2004'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'



_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)+(0.0523P)²+1.4587P] 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         10078
_refine_ls_number_parameters     481
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_ref         0.0980
_refine_ls_wR_factor_gt          0.0936
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.002
_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 0.060832(16) 0.14054(4) 0.215723(16) 0.02631(9) Uani 1 1 d . . .
Si2 Si 0.274156(16) 0.12092(4) 0.169161(15) 0.02238(8) Uani 1 1 d . . .
Si3 Si 0.467635(15) 0.76226(4) 0.067585(14) 0.01974(8) Uani 1 1 d . . .
Si4 Si 0.692546(15) 0.74378(4) 0.045195(14) 0.01990(8) Uani 1 1 d . . .
C1 C 0.00888(6) 0.56174(14) 0.09432(6) 0.0242(2) Uani 1 1 d . . .
C2 C 0.04386(6) 0.61627(13) 0.06246(5) 0.0215(2) Uani 1 1 d . . .
C3 C 0.10110(5) 0.55003(13) 0.07129(5) 0.0199(2) Uani 1 1 d . . .
H3 H 0.1182 0.4660 0.0995 0.024 Uiso 1 1 calc R . .
C4 C 0.13380(6) 0.60457(13) 0.03958(5) 0.0204(2) Uani 1 1 d . . .
C5 C 0.19223(6) 0.53575(13) 0.04670(5) 0.0213(2) Uani 1 1 d . . .
C6 C 0.22343(6) 0.59583(15) 0.01548(6) 0.0263(3) Uani 1 1 d . . .
H6 H 0.2621 0.5500 0.0209 0.032 Uiso 1 1 calc R . .
C7 C 0.19890(7) 0.72491(15) -0.02464(6) 0.0294(3) Uani 1 1 d . . .
H7 H 0.2216 0.7664 -0.0450 0.035 Uiso 1 1 calc R . .
C8 C 0.14308(7) 0.78952(15) -0.03405(6) 0.0284(3) Uani 1 1 d . . .
H8 H 0.1267 0.8745 -0.0618 0.034 Uiso 1 1 calc R . .
C9 C 0.10840(6) 0.73205(13) -0.00294(5) 0.0231(2) Uani 1 1 d . . .
C10 C 0.05058(6) 0.79532(13) -0.01265(5) 0.0253(3) Uani 1 1 d . . .
H10 H 0.0331 0.8780 -0.0414 0.030 Uiso 1 1 calc R . .
C11 C 0.01746(6) 0.74092(13) 0.01863(6) 0.0241(2) Uani 1 1 d . . .
C12 C -0.04223(6) 0.80488(15) 0.00760(6) 0.0302(3) Uani 1 1 d . . .
H12 H -0.0605 0.8849 -0.0223 0.036 Uiso 1 1 calc R . .
C13 C -0.07324(6) 0.75286(15) 0.03935(7) 0.0334(3) Uani 1 1 d . . .
H13 H -0.1124 0.7987 0.0322 0.040 Uiso 1 1 calc R . .
C14 C -0.04773(6) 0.63072(15) 0.08305(6) 0.0303(3) Uani 1 1 d . . .
H14 H -0.0701 0.5959 0.1049 0.036 Uiso 1 1 calc R . .
C15 C 0.03138(5) 0.43142(14) 0.13596(5) 0.0231(2) Uani 1 1 d . . .
C16 C 0.04663(6) 0.31790(16) 0.16881(6) 0.0270(3) Uani 1 1 d . . .
C17 C -0.01468(7) 0.0950(2) 0.21859(8) 0.0455(4) Uani 1 1 d . . .
H17A H -0.0279 0.1847 0.2347 0.068 Uiso 1 1 calc R . .
H17B H -0.0083 0.0057 0.2459 0.068 Uiso 1 1 calc R . .
H17C H -0.0476 0.0706 0.1767 0.068 Uiso 1 1 calc R . .
C18 C 0.12379(6) 0.18178(19) 0.29553(6) 0.0357(3) Uani 1 1 d . . .
H18A H 0.1621 0.2172 0.2935 0.054 Uiso 1 1 calc R . .
H18B H 0.1333 0.0873 0.3207 0.054 Uiso 1 1 calc R . .
H18C H 0.1092 0.2626 0.3145 0.054 Uiso 1 1 calc R . .
C19 C 0.08319(8) -0.01980(18) 0.17822(7) 0.0437(4) Uani 1 1 d . . .
H19A H 0.0485 -0.0391 0.1367 0.066 Uiso 1 1 calc R . .
H19B H 0.0914 -0.1138 0.2035 0.066 Uiso 1 1 calc R . .
H19C H 0.1214 0.0090 0.1747 0.066 Uiso 1 1 calc R . .
C20 C 0.21758(5) 0.40192(14) 0.08555(5) 0.0214(2) Uani 1 1 d . . .
C21 C 0.23930(6) 0.28828(14) 0.11724(5) 0.0229(2) Uani 1 1 d . . .
C22 C 0.26355(8) 0.15880(17) 0.23965(7) 0.0404(4) Uani 1 1 d . . .
H22A H 0.2898 0.2472 0.2624 0.061 Uiso 1 1 calc R . .
H22B H 0.2763 0.0670 0.2664 0.061 Uiso 1 1 calc R . .
H22C H 0.2189 0.1821 0.2273 0.061 Uiso 1 1 calc R . .
C23 C 0.23207(9) -0.05765(17) 0.12898(7) 0.0462(4) Uani 1 1 d . . .
H23A H 0.1865 -0.0453 0.1153 0.069 Uiso 1 1 calc R . .
H23B H 0.2480 -0.1457 0.1576 0.069 Uiso 1 1 calc R . .
H23C H 0.2394 -0.0764 0.0928 0.069 Uiso 1 1 calc R . .
C24 C 0.35900(8) 0.1128(2) 0.18816(9) 0.0597(6) Uani 1 1 d . . .
H24A H 0.3631 0.1068 0.1497 0.090 Uiso 1 1 calc R . .
H24B H 0.3784 0.0211 0.2137 0.090 Uiso 1 1 calc R . .
H24C H 0.3804 0.2062 0.2112 0.090 Uiso 1 1 calc R . .
C25 C 0.55119(5) 0.34229(13) 0.18514(5) 0.0186(2) Uani 1 1 d . . .
C26 C 0.61205(5) 0.27475(12) 0.19966(5) 0.0172(2) Uani 1 1 d . . .
C27 C 0.64896(5) 0.32339(12) 0.17132(5) 0.0169(2) Uani 1 1 d . . .
H27 H 0.6333 0.4027 0.1407 0.020 Uiso 1 1 calc R . .
C28 C 0.70837(5) 0.25808(12) 0.18694(5) 0.0170(2) Uani 1 1 d . . .
C29 C 0.74845(5) 0.31104(13) 0.16028(5) 0.0189(2) Uani 1 1 d . . .
C30 C 0.80652(5) 0.24180(14) 0.17750(5) 0.0226(2) Uani 1 1 d . . .
H30 H 0.8325 0.2762 0.1594 0.027 Uiso 1 1 calc R . .
C31 C 0.82818(6) 0.11983(14) 0.22186(6) 0.0248(2) Uani 1 1 d . . .
H31 H 0.8681 0.0727 0.2326 0.030 Uiso 1 1 calc R . .
C32 C 0.79234(5) 0.07020(13) 0.24903(5) 0.0229(2) Uani 1 1 d . . .
H32 H 0.8078 -0.0101 0.2792 0.027 Uiso 1 1 calc R . .
C33 C 0.73170(5) 0.13730(13) 0.23283(5) 0.0191(2) Uani 1 1 d . . .
C34 C 0.69488(5) 0.08963(13) 0.26134(5) 0.0207(2) Uani 1 1 d . . .
H34 H 0.7104 0.0101 0.2918 0.025 Uiso 1 1 calc R . .
C35 C 0.63587(5) 0.15566(13) 0.24626(5) 0.0192(2) Uani 1 1 d . . .
C36 C 0.59900(6) 0.10903(14) 0.27666(5) 0.0240(2) Uani 1 1 d . . .
H36 H 0.6151 0.0324 0.3083 0.029 Uiso 1 1 calc R . .
C37 C 0.54118(6) 0.17299(14) 0.26081(6) 0.0254(2) Uani 1 1 d . . .
H37 H 0.5169 0.1391 0.2808 0.031 Uiso 1 1 calc R . .
C38 C 0.51701(6) 0.28971(14) 0.21473(6) 0.0224(2) Uani 1 1 d . . .
H38 H 0.4764 0.3327 0.2040 0.027 Uiso 1 1 calc R . .
C39 C 0.52700(5) 0.47072(13) 0.14287(5) 0.0189(2) Uani 1 1 d . . .
C40 C 0.50482(5) 0.58349(14) 0.11082(5) 0.0216(2) Uani 1 1 d . . .
C41 C 0.38201(6) 0.75703(16) 0.04795(7) 0.0318(3) Uani 1 1 d . . .
H41A H 0.3612 0.6723 0.0187 0.048 Uiso 1 1 calc R . .
H41B H 0.3622 0.8557 0.0289 0.048 Uiso 1 1 calc R . .
H41C H 0.3776 0.7403 0.0859 0.048 Uiso 1 1 calc R . .
C42 C 0.50724(6) 0.92864(15) 0.11985(6) 0.0301(3) Uani 1 1 d . . .
H42A H 0.4999 0.9229 0.1566 0.045 Uiso 1 1 calc R . .
H42B H 0.4898 1.0259 0.0977 0.045 Uiso 1 1 calc R . .
H42C H 0.5529 0.9248 0.1328 0.045 Uiso 1 1 calc R . .
C43 C 0.47714(7) 0.76901(17) -0.00470(6) 0.0319(3) Uani 1 1 d . . .
H43A H 0.5222 0.7796 0.0062 0.048 Uiso 1 1 calc R . .
H43B H 0.4537 0.8578 -0.0300 0.048 Uiso 1 1 calc R . .
H43C H 0.4606 0.6732 -0.0283 0.048 Uiso 1 1 calc R . .
C44 C 0.72895(5) 0.44092(13) 0.11831(5) 0.0189(2) Uani 1 1 d . . .
C45 C 0.71403(5) 0.55634(14) 0.08651(5) 0.0212(2) Uani 1 1 d . . .
C46 C 0.66480(7) 0.87039(17) 0.09022(6) 0.0347(3) Uani 1 1 d . . .
H46A H 0.6306 0.8183 0.0952 0.052 Uiso 1 1 calc R . .
H46B H 0.6490 0.9683 0.0679 0.052 Uiso 1 1 calc R . .
H46C H 0.7001 0.8913 0.1312 0.052 Uiso 1 1 calc R . .
C47 C 0.62989(6) 0.71196(16) -0.03584(6) 0.0286(3) Uani 1 1 d . . .
H47A H 0.6475 0.6528 -0.0590 0.043 Uiso 1 1 calc R . .
H47B H 0.6145 0.8122 -0.0561 0.043 Uiso 1 1 calc R . .
H47C H 0.5947 0.6541 -0.0350 0.043 Uiso 1 1 calc R . .
C48 C 0.76363(6) 0.82939(16) 0.04319(6) 0.0312(3) Uani 1 1 d . . .
H48A H 0.7961 0.8502 0.0857 0.047 Uiso 1 1 calc R . .
H48B H 0.7519 0.9265 0.0196 0.047 Uiso 1 1 calc R . .
H48C H 0.7804 0.7566 0.0232 0.047 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C16 1.8424(14) . ?
Si1 C19 1.8582(16) . ?
Si1 C18 1.8585(14) . ?
Si1 C17 1.8635(15) . ?
Si2 C21 1.8440(12) . ?
Si2 C24 1.8486(16) . ?
Si2 C23 1.8526(15) . ?
Si2 C22 1.8600(14) . ?
Si3 C40 1.8470(12) . ?
Si3 C42 1.8600(13) . ?
Si3 C43 1.8605(13) . ?
Si3 C41 1.8622(13) . ?
Si4 C45 1.8468(12) . ?
Si4 C48 1.8598(13) . ?
Si4 C46 1.8601(13) . ?
Si4 C47 1.8626(13) . ?
C1 C14 1.3768(17) . ?
C1 C15 1.4400(17) . ?
C1 C2 1.4426(17) . ?
C2 C3 1.3959(16) . ?
C2 C11 1.4379(16) . ?
C3 C4 1.3959(16) . ?
C3 H3 0.9500 . ?
C4 C9 1.4374(16) . ?
C4 C5 1.4431(16) . ?
C5 C6 1.3752(17) . ?
C5 C20 1.4365(16) . ?
C6 C7 1.4164(18) . ?
C6 H6 0.9500 . ?
C7 C8 1.356(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.4308(18) . ?
C8 H8 0.9500 . ?
C9 C10 1.3921(18) . ?
C10 C11 1.3952(18) . ?
C10 H10 0.9500 . ?
C11 C12 1.4258(17) . ?
C12 C13 1.357(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.418(2) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.2082(18) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.2061(17) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C38 1.3782(15) . ?
C25 C39 1.4380(16) . ?
C25 C26 1.4428(15) . ?
C26 C27 1.3980(15) . ?
C26 C35 1.4371(15) . ?
C27 C28 1.3994(15) . ?
C27 H27 0.9500 . ?
C28 C33 1.4367(15) . ?
C28 C29 1.4428(15) . ?
C29 C30 1.3794(16) . ?
C29 C44 1.4395(15) . ?
C30 C31 1.4213(17) . ?
C30 H30 0.9500 . ?
C31 C32 1.3573(17) . ?
C31 H31 0.9500 . ?
C32 C33 1.4288(16) . ?
C32 H32 0.9500 . ?
C33 C34 1.3969(16) . ?
C34 C35 1.3961(16) . ?
C34 H34 0.9500 . ?
C35 C36 1.4311(16) . ?
C36 C37 1.3605(18) . ?
C36 H36 0.9500 . ?
C37 C38 1.4150(17) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.2054(17) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.2086(16) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C16 Si1 C19 109.37(7) . . ?
C16 Si1 C18 108.36(6) . . ?
C19 Si1 C18 112.10(7) . . ?
C16 Si1 C17 106.76(7) . . ?
C19 Si1 C17 110.62(8) . . ?
C18 Si1 C17 109.46(7) . . ?
C21 Si2 C24 107.38(7) . . ?
C21 Si2 C23 109.11(6) . . ?
C24 Si2 C23 111.35(10) . . ?
C21 Si2 C22 106.26(6) . . ?
C24 Si2 C22 111.33(9) . . ?
C23 Si2 C22 111.19(8) . . ?
C40 Si3 C42 107.30(6) . . ?
C40 Si3 C43 109.07(6) . . ?
C42 Si3 C43 111.96(6) . . ?
C40 Si3 C41 107.94(6) . . ?
C42 Si3 C41 110.28(6) . . ?
C43 Si3 C41 110.15(6) . . ?
C45 Si4 C48 109.38(6) . . ?
C45 Si4 C46 106.41(6) . . ?
C48 Si4 C46 110.29(7) . . ?
C45 Si4 C47 109.33(6) . . ?
C48 Si4 C47 109.24(6) . . ?
C46 Si4 C47 112.12(6) . . ?
C14 C1 C15 119.60(12) . . ?
C14 C1 C2 119.84(12) . . ?
C15 C1 C2 120.51(11) . . ?
C3 C2 C11 119.09(11) . . ?
C3 C2 C1 122.59(11) . . ?
C11 C2 C1 118.29(11) . . ?
C2 C3 C4 121.40(10) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C9 119.61(11) . . ?
C3 C4 C5 122.52(10) . . ?
C9 C4 C5 117.86(11) . . ?
C6 C5 C20 119.49(11) . . ?
C6 C5 C4 120.34(11) . . ?
C20 C5 C4 120.15(10) . . ?
C5 C6 C7 121.08(12) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C8 C7 C6 120.25(12) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 121.24(11) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C10 C9 C8 122.12(11) . . ?
C10 C9 C4 118.73(11) . . ?
C8 C9 C4 119.15(11) . . ?
C9 C10 C11 121.98(11) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C10 C11 C12 121.52(11) . . ?
C10 C11 C2 119.15(11) . . ?
C12 C11 C2 119.32(12) . . ?
C13 C12 C11 120.80(12) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 120.63(12) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C1 C14 C13 121.07(13) . . ?
C1 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C16 C15 C1 175.95(13) . . ?
C15 C16 Si1 173.91(11) . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C5 178.53(12) . . ?
C20 C21 Si2 177.11(11) . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C38 C25 C39 118.93(10) . . ?
C38 C25 C26 119.92(10) . . ?
C39 C25 C26 121.05(10) . . ?
C27 C26 C35 119.22(10) . . ?
C27 C26 C25 122.56(10) . . ?
C35 C26 C25 118.20(10) . . ?
C26 C27 C28 121.57(10) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C27 C28 C33 119.16(10) . . ?
C27 C28 C29 122.51(10) . . ?
C33 C28 C29 118.30(10) . . ?
C30 C29 C44 120.44(10) . . ?
C30 C29 C28 119.78(10) . . ?
C44 C29 C28 119.70(10) . . ?
C29 C30 C31 121.14(11) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C32 C31 C30 120.49(11) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 120.80(11) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C32 121.41(10) . . ?
C34 C33 C28 119.13(10) . . ?
C32 C33 C28 119.45(10) . . ?
C35 C34 C33 121.80(10) . . ?
C35 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
C34 C35 C36 121.59(10) . . ?
C34 C35 C26 119.10(10) . . ?
C36 C35 C26 119.30(10) . . ?
C37 C36 C35 120.85(11) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C36 C37 C38 120.39(11) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C25 C38 C37 121.30(11) . . ?
C25 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C40 C39 C25 174.38(12) . . ?
C39 C40 Si3 173.92(10) . . ?
Si3 C41 H41A 109.5 . . ?
Si3 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si3 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si3 C42 H42A 109.5 . . ?
Si3 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si3 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si3 C43 H43A 109.5 . . ?
Si3 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si3 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C29 175.63(12) . . ?
C44 C45 Si4 174.11(10) . . ?
Si4 C46 H46A 109.5 . . ?
Si4 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
Si4 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si4 C47 H47A 109.5 . . ?
Si4 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
Si4 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si4 C48 H48A 109.5 . . ?
Si4 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
Si4 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.042
_database_code_depnum_ccdc_archive 'CCDC 994029'
#######################################################################
#
#                 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_compound5


_audit_creation_date             2013-04-08
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C18 H10'
_chemical_formula_sum            'C18 H10'
_chemical_formula_weight         226.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C18 H10'
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'

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

_cell_length_a                   10.93715(19)
_cell_length_b                   11.26203(16)
_cell_length_c                   9.96535(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.9353(17)
_cell_angle_gamma                90.00
_cell_volume                     1180.31(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22430
_cell_measurement_temperature    100.01(15)
_cell_measurement_theta_max      31.9810
_cell_measurement_theta_min      3.0380
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.3537
_exptl_crystal_size_mid          0.2451
_exptl_crystal_size_min          0.131
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            67142
_diffrn_reflns_theta_min         2.65
_diffrn_ambient_temperature      100.01(15)
_diffrn_detector_area_resol_mean 8.0951
_diffrn_reflns_theta_max         32.2476
_diffrn_measured_fraction_theta_max 0.9689
_diffrn_reflns_theta_full        29.9674
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -4.00   87.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9490   77.0000 -180.0000 91

#__ type_ start__ end____ width___ exp.time_
  2 omega  -43.00   40.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489  -57.0000   30.0000 83

#__ type_ start__ end____ width___ exp.time_
  3 omega    6.00   84.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489   57.0000  120.0000 78

#__ type_ start__ end____ width___ exp.time_
  4 omega  -20.00   65.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489  -99.0000  -90.0000 85

#__ type_ start__ end____ width___ exp.time_
  5 omega    6.00   93.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489   57.0000  -60.0000 87

#__ type_ start__ end____ width___ exp.time_
  6 omega  -20.00   65.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489  -99.0000  150.0000 85

#__ type_ start__ end____ width___ exp.time_
  7 omega  -43.00   28.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489  -38.0000  150.0000 71

#__ type_ start__ end____ width___ exp.time_
  8 omega   -4.00   94.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489   77.0000   30.0000 98

#__ type_ start__ end____ width___ exp.time_
  9 omega    8.00   53.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489   57.0000    0.0000 45

#__ type_ start__ end____ width___ exp.time_
 10 omega  -43.00   54.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489  -77.0000  -30.0000 97

#__ type_ start__ end____ width___ exp.time_
 11 omega  -42.00   45.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000   57.0000  150.0000 87

#__ type_ start__ end____ width___ exp.time_
 12 omega  -20.00   65.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489  -99.0000   60.0000 85

#__ type_ start__ end____ width___ exp.time_
 13 omega    6.00   93.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489   57.0000  -90.0000 87

#__ type_ start__ end____ width___ exp.time_
 14 omega    6.00   93.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489   57.0000  150.0000 87

#__ type_ start__ end____ width___ exp.time_
 15 omega   35.00   99.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489  178.0000   60.0000 64

#__ type_ start__ end____ width___ exp.time_
 16 omega   34.00  100.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489 -178.0000  -60.0000 66

#__ type_ start__ end____ width___ exp.time_
 17 omega    6.00   93.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489   57.0000    0.0000 87

#__ type_ start__ end____ width___ exp.time_
 18 omega    6.00   93.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489   57.0000   60.0000 87

#__ type_ start__ end____ width___ exp.time_
 19 omega  -97.00  -35.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000 -178.0000   30.0000 62

#__ type_ start__ end____ width___ exp.time_
 20 omega  -98.00  -34.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000  178.0000   60.0000 64

#__ type_ start__ end____ width___ exp.time_
 21 omega   -4.00   94.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489   77.0000  -60.0000 98

#__ type_ start__ end____ width___ exp.time_
 22 omega  -20.00   65.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489  -99.0000  120.0000 85

#__ type_ start__ end____ width___ exp.time_
 23 omega  -20.00   65.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489  -99.0000    0.0000 85

#__ type_ start__ end____ width___ exp.time_
 24 omega   -3.00   94.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489   75.0000   52.0000 97

#__ type_ start__ end____ width___ exp.time_
 25 omega    3.00   96.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489   38.0000 -120.0000 93

#__ type_ start__ end____ width___ exp.time_
 26 omega  -20.00   65.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489  -99.0000  -60.0000 85

#__ type_ start__ end____ width___ exp.time_
 27 omega  -95.00   31.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000    0.0000 -150.0000 126

#__ type_ start__ end____ width___ exp.time_
 28 omega  -95.00   48.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000    0.0000 -180.0000 143
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0277768000
_diffrn_orient_matrix_UB_12      -0.0508945000
_diffrn_orient_matrix_UB_13      0.0383491000
_diffrn_orient_matrix_UB_21      0.0566258000
_diffrn_orient_matrix_UB_22      0.0098559000
_diffrn_orient_matrix_UB_23      -0.0199618000
_diffrn_orient_matrix_UB_31      0.0238973000
_diffrn_orient_matrix_UB_32      0.0357759000
_diffrn_orient_matrix_UB_33      0.0600712000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2987
_reflns_number_total             3436
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3436
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0428
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0741P)²+0.2549P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1277
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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 0.87558(8) 0.57215(8) 0.63338(9) 0.01544(18) Uani 1 1 d . . .
C2 C 0.74358(8) 0.58198(7) 0.63231(8) 0.01375(17) Uani 1 1 d . . .
C3 C 0.69223(8) 0.51745(8) 0.72347(9) 0.01459(17) Uani 1 1 d . . .
H3 H 0.7450 0.4641 0.7880 0.018 Uiso 1 1 calc R . .
C4 C 0.56441(8) 0.52995(7) 0.72147(9) 0.01428(17) Uani 1 1 d . . .
C5 C 0.51261(9) 0.46433(8) 0.81567(9) 0.01767(18) Uani 1 1 d . . .
H5 H 0.5651 0.4105 0.8796 0.021 Uiso 1 1 calc R . .
C6 C 0.38821(9) 0.47826(9) 0.81479(9) 0.01987(19) Uani 1 1 d . . .
H6 H 0.3550 0.4341 0.8781 0.024 Uiso 1 1 calc R . .
C7 C 0.30845(8) 0.55805(8) 0.72024(9) 0.01850(19) Uani 1 1 d . . .
H7 H 0.2222 0.5666 0.7209 0.022 Uiso 1 1 calc R . .
C8 C 0.35368(8) 0.62356(8) 0.62730(9) 0.01603(18) Uani 1 1 d . . .
C9 C 0.48438(8) 0.61100(7) 0.62496(8) 0.01405(17) Uani 1 1 d . . .
C10 C 0.53541(8) 0.67387(8) 0.53170(9) 0.01480(17) Uani 1 1 d . . .
H10 H 0.4825 0.7265 0.4665 0.018 Uiso 1 1 calc R . .
C11 C 0.66299(8) 0.66049(7) 0.53289(9) 0.01406(17) Uani 1 1 d . . .
C12 C 0.71438(8) 0.72255(8) 0.43572(9) 0.01669(18) Uani 1 1 d . . .
H12 H 0.6614 0.7743 0.3694 0.020 Uiso 1 1 calc R . .
C13 C 0.83889(9) 0.70836(8) 0.43696(9) 0.01794(19) Uani 1 1 d . . .
H13 H 0.8710 0.7490 0.3703 0.022 Uiso 1 1 calc R . .
C14 C 0.92041(8) 0.63341(8) 0.53692(9) 0.01746(18) Uani 1 1 d . . .
H14 H 1.0070 0.6253 0.5374 0.021 Uiso 1 1 calc R . .
C15 C 0.95990(8) 0.49980(8) 0.73718(10) 0.01864(19) Uani 1 1 d . . .
C16 C 1.02993(9) 0.44149(10) 0.82583(11) 0.0262(2) Uani 1 1 d . . .
H16 H 1.0856 0.3951 0.8963 0.031 Uiso 1 1 calc R . .
C17 C 0.26982(8) 0.70396(8) 0.53381(10) 0.01940(19) Uani 1 1 d . . .
C18 C 0.19763(9) 0.77071(10) 0.45879(12) 0.0275(2) Uani 1 1 d . . .
H18 H 0.1401 0.8239 0.3991 0.033 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 C2 1.4451(11) . ?
C1 C14 1.3781(12) . ?
C1 C15 1.4354(12) . ?
C2 C3 1.3960(11) . ?
C2 C11 1.4355(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.3998(12) . ?
C4 C5 1.4284(12) . ?
C4 C9 1.4360(12) . ?
C5 H5 0.9500 . ?
C5 C6 1.3672(13) . ?
C6 H6 0.9500 . ?
C6 C7 1.4159(13) . ?
C7 H7 0.9500 . ?
C7 C8 1.3778(12) . ?
C8 C9 1.4431(12) . ?
C8 C17 1.4351(13) . ?
C9 C10 1.4004(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.4003(11) . ?
C11 C12 1.4286(12) . ?
C12 H12 0.9500 . ?
C12 C13 1.3678(12) . ?
C13 H13 0.9500 . ?
C13 C14 1.4184(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.1945(14) . ?
C16 H16 0.9500 . ?
C17 C18 1.1931(14) . ?
C18 H18 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 C1 C2 120.17(8) . . ?
C14 C1 C15 120.37(8) . . ?
C15 C1 C2 119.45(7) . . ?
C3 C2 C1 122.33(8) . . ?
C3 C2 C11 119.29(8) . . ?
C11 C2 C1 118.37(7) . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.13(8) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 120.89(8) . . ?
C3 C4 C9 119.74(8) . . ?
C5 C4 C9 119.36(8) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.66(8) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.48(8) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.19(8) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 C9 119.89(8) . . ?
C7 C8 C17 119.40(8) . . ?
C17 C8 C9 120.71(8) . . ?
C4 C9 C8 118.41(7) . . ?
C10 C9 C4 119.03(7) . . ?
C10 C9 C8 122.56(8) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.18(8) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 C2 119.59(8) . . ?
C10 C11 C12 121.21(8) . . ?
C12 C11 C2 119.20(8) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.85(8) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.54(8) . . ?
C14 C13 H13 119.7 . . ?
C1 C14 C13 120.82(8) . . ?
C1 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C1 178.50(11) . . ?
C15 C16 H16 180.0 . . ?
C18 C17 C8 177.93(10) . . ?
C17 C18 H18 180.0 . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
15 4 -2 0.1324 14.8224 4.0279 -2.2540 0.1203 0.9240 0.3629
-15 -4 3 0.0944 -14.9081 -3.8168 2.5645 -0.1215 -0.9330 -0.3388
2 10 10 0.0988 1.9301 10.0752 9.8206 -0.0825 0.0126 0.9965
-3 9 -10 0.0633 -2.9852 9.0079 -10.0680 -0.9275 0.1207 -0.3539
-1 -14 -6 0.1415 -0.7773 -14.0626 -6.0386 0.4625 -0.0621 -0.8844
3 -10 9 0.0597 2.8657 -10.1759 9.3464 0.9559 -0.1246 0.2659
1 -9 -12 0.1547 1.1657 -8.6578 -11.5700 0.0293 0.2116 -0.9769
_database_code_depnum_ccdc_archive 'CCDC 994030'
#######################################################################
#
#                 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_compound7


_audit_creation_date             2013-08-05
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C24 H26 Sn2'
_chemical_formula_sum            'C24 H26 Sn2'
_chemical_formula_weight         551.83
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H26 Sn2'
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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.4064(2)
_cell_length_b                   6.07068(12)
_cell_length_c                   16.7481(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.563(2)
_cell_angle_gamma                90
_cell_volume                     1122.46(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    26380
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      32.4960
_cell_measurement_theta_min      3.8870
_exptl_absorpt_coefficient_mu    2.229
_exptl_absorpt_correction_T_max  1.067
_exptl_absorpt_correction_T_min  0.619
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.2805
_exptl_crystal_size_mid          0.0836
_exptl_crystal_size_min          0.0656
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            47899
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_min         3.584
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector_area_resol_mean 5.3114
_diffrn_measured_fraction_theta_full 0.9983
_diffrn_measured_fraction_theta_max 0.9669
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -70.00  -33.00   1.0000    4.3800
omega____ theta____ kappa____ phi______ frames
    -      -16.9235  123.0000 -172.4622 37

#__ type_ start__ end____ width___ exp.time_
  2 omega  -51.00   48.00   1.0000    4.3800
omega____ theta____ kappa____ phi______ frames
    -       17.5485  -77.0000  150.0000 99

#__ type_ start__ end____ width___ exp.time_
  3 omega  -52.00   32.00   1.0000    4.3800
omega____ theta____ kappa____ phi______ frames
    -       17.5485  -38.0000 -120.0000 84

#__ type_ start__ end____ width___ exp.time_
  4 omega   -3.00   89.00   1.0000    4.3800
omega____ theta____ kappa____ phi______ frames
    -       17.5485   77.0000  -90.0000 92

#__ type_ start__ end____ width___ exp.time_
  5 omega  -51.00   36.00   1.0000    4.3800
omega____ theta____ kappa____ phi______ frames
    -       17.5485  -38.0000    0.0000 87

#__ type_ start__ end____ width___ exp.time_
  6 omega    5.00   89.00   1.0000    4.3800
omega____ theta____ kappa____ phi______ frames
    -       17.5485   38.0000   60.0000 84

#__ type_ start__ end____ width___ exp.time_
  7 omega  -13.00   89.00   1.0000    4.3800
omega____ theta____ kappa____ phi______ frames
    -       17.5485   77.0000  150.0000 102

#__ type_ start__ end____ width___ exp.time_
  8 omega  -12.00   56.00   1.0000    4.3800
omega____ theta____ kappa____ phi______ frames
    -       17.5485  -99.0000  -30.0000 68

#__ type_ start__ end____ width___ exp.time_
  9 omega    7.00   75.00   1.0000    4.3800
omega____ theta____ kappa____ phi______ frames
    -       17.5485 -131.0000  142.4170 68

#__ type_ start__ end____ width___ exp.time_
 10 omega  -88.00   13.00   1.0000    4.3800
omega____ theta____ kappa____ phi______ frames
    -      -16.9235  -77.0000  -90.0000 101

#__ type_ start__ end____ width___ exp.time_
 11 omega -101.00  -55.00   1.0000    4.3800
omega____ theta____ kappa____ phi______ frames
    -      -16.9235  178.0000  -60.0000 46

#__ type_ start__ end____ width___ exp.time_
 12 omega -101.00  -55.00   1.0000    4.3800
omega____ theta____ kappa____ phi______ frames
    -      -16.9235  178.0000  120.0000 46

#__ type_ start__ end____ width___ exp.time_
 13 omega  -51.00   43.00   1.0000    4.3800
omega____ theta____ kappa____ phi______ frames
    -       17.5485  -57.0000   90.0000 94

#__ type_ start__ end____ width___ exp.time_
 14 omega  -20.00   56.00   1.0000    4.3800
omega____ theta____ kappa____ phi______ frames
    -       17.5485  -99.0000    0.0000 76

#__ type_ start__ end____ width___ exp.time_
 15 omega   -3.00   89.00   1.0000    4.3800
omega____ theta____ kappa____ phi______ frames
    -       17.5485   38.0000   90.0000 92

#__ type_ start__ end____ width___ exp.time_
 16 omega   -3.00   89.00   1.0000    4.3800
omega____ theta____ kappa____ phi______ frames
    -       17.5485   38.0000 -180.0000 92

#__ type_ start__ end____ width___ exp.time_
 17 omega  -81.00  -32.00   1.0000    4.3800
omega____ theta____ kappa____ phi______ frames
    -      -16.9235  141.0000  -98.9085 49

#__ type_ start__ end____ width___ exp.time_
 18 omega  -90.00  -38.00   1.0000    4.3800
omega____ theta____ kappa____ phi______ frames
    -      -16.9235  153.0000  115.0427 52

#__ type_ start__ end____ width___ exp.time_
 19 omega    6.00   75.00   1.0000    4.3800
omega____ theta____ kappa____ phi______ frames
    -       17.5485 -131.0000  142.4170 69

#__ type_ start__ end____ width___ exp.time_
 20 omega    6.00   75.00   1.0000    4.3800
omega____ theta____ kappa____ phi______ frames
    -       17.5485 -131.0000   67.2737 69

#__ type_ start__ end____ width___ exp.time_
 21 omega  -51.00  -49.00   1.0000    4.3800
omega____ theta____ kappa____ phi______ frames
    -       17.5485  -57.0000  150.0000 2
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0138268000
_diffrn_orient_matrix_UB_12      0.1075895000
_diffrn_orient_matrix_UB_13      0.0113900000
_diffrn_orient_matrix_UB_21      0.0581919000
_diffrn_orient_matrix_UB_22      0.0074808000
_diffrn_orient_matrix_UB_23      0.0277258000
_diffrn_orient_matrix_UB_31      0.0234566000
_diffrn_orient_matrix_UB_32      0.0449019000
_diffrn_orient_matrix_UB_33      -0.0318928000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2966
_reflns_number_total             3274
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.069
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         3274
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0225
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0245P)²+1.3884P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0532
_refine_ls_wR_factor_ref         0.0558
_refine_special_details          
;
 ?
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.06579(2) -0.05013(2) 0.83475(2) 0.01971(5) Uani 1 1 d . . . . .
C1 C -0.10698(18) 0.4877(3) 0.63763(12) 0.0208(4) Uani 1 1 d . . . . .
C2 C -0.05162(17) 0.4903(3) 0.56850(12) 0.0187(3) Uani 1 1 d . . . . .
C3 C 0.02713(17) 0.3259(3) 0.55618(12) 0.0196(4) Uani 1 1 d . . . . .
H3 H 0.0453 0.2097 0.5934 0.024 Uiso 1 1 calc R U . . .
C4 C 0.07950(17) 0.3312(3) 0.48915(12) 0.0190(3) Uani 1 1 d . . . . .
C5 C 0.16202(18) 0.1638(3) 0.47756(13) 0.0230(4) Uani 1 1 d . . . . .
H5 H 0.1803 0.0474 0.5147 0.028 Uiso 1 1 calc R U . . .
C6 C 0.21412(19) 0.1730(4) 0.41273(14) 0.0262(4) Uani 1 1 d . . . . .
H6 H 0.2683 0.0637 0.4065 0.031 Uiso 1 1 calc R U . . .
C7 C 0.18660(19) 0.3474(4) 0.35461(13) 0.0239(4) Uani 1 1 d . . . . .
H7 H 0.2228 0.3507 0.3107 0.029 Uiso 1 1 calc R U . . .
C8 C -0.07375(18) 0.3160(4) 0.69791(12) 0.0224(4) Uani 1 1 d . . . . .
C9 C -0.03787(19) 0.1696(4) 0.74693(13) 0.0242(4) Uani 1 1 d . . . . .
C10 C -0.0494(2) -0.2522(4) 0.88616(16) 0.0335(5) Uani 1 1 d . . . . .
H10A H -0.1218 -0.1724 0.8868 0.050 Uiso 1 1 calc R U . . .
H10B H -0.0081 -0.2925 0.9415 0.050 Uiso 1 1 calc R U . . .
H10C H -0.0703 -0.3828 0.8533 0.050 Uiso 1 1 calc R U . . .
C11 C 0.1751(2) 0.1686(4) 0.92243(13) 0.0285(4) Uani 1 1 d . . . . .
H11A H 0.2478 0.2026 0.9059 0.043 Uiso 1 1 calc R U . . .
H11B H 0.1958 0.0998 0.9757 0.043 Uiso 1 1 calc R U . . .
H11C H 0.1309 0.3019 0.9251 0.043 Uiso 1 1 calc R U . . .
C12 C 0.1672(2) -0.2514(4) 0.77207(16) 0.0314(5) Uani 1 1 d . . . . .
H12A H 0.1322 -0.2431 0.7137 0.047 Uiso 1 1 calc R U . . .
H12B H 0.1656 -0.4013 0.7900 0.047 Uiso 1 1 calc R U . . .
H12C H 0.2495 -0.2004 0.7842 0.047 Uiso 1 1 calc R U . . .


_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
Sn1 C9 2.113(2) . ?
Sn1 C10 2.131(2) . ?
Sn1 C11 2.134(2) . ?
Sn1 C12 2.132(2) . ?
C1 C2 1.452(3) . ?
C1 C7 1.380(3) 3_566 ?
C1 C8 1.434(3) . ?
C2 C3 1.393(3) . ?
C2 C4 1.433(3) 3_566 ?
C3 H3 0.9300 . ?
C3 C4 1.398(3) . ?
C4 C2 1.433(3) 3_566 ?
C4 C5 1.431(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.364(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.419(3) . ?
C7 C1 1.380(3) 3_566 ?
C7 H7 0.9300 . ?
C8 C9 1.210(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?

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
C9 Sn1 C10 110.51(9) . . ?
C9 Sn1 C11 102.36(9) . . ?
C9 Sn1 C12 107.28(9) . . ?
C10 Sn1 C11 113.15(10) . . ?
C12 Sn1 C10 109.59(10) . . ?
C12 Sn1 C11 113.58(9) . . ?
C7 C1 C2 119.72(19) 3_566 . ?
C7 C1 C8 121.65(19) 3_566 . ?
C8 C1 C2 118.60(18) . . ?
C3 C2 C1 122.43(18) . . ?
C3 C2 C4 118.98(18) . 3_566 ?
C4 C2 C1 118.58(18) 3_566 . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.61(17) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C2 119.41(17) . 3_566 ?
C3 C4 C5 121.39(18) . . ?
C5 C4 C2 119.19(18) . 3_566 ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.81(19) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.74(19) . . ?
C7 C6 H6 119.6 . . ?
C1 C7 C6 120.94(19) 3_566 . ?
C1 C7 H7 119.5 3_566 . ?
C6 C7 H7 119.5 . . ?
C9 C8 C1 175.2(2) . . ?
C8 C9 Sn1 166.15(18) . . ?
Sn1 C10 H10A 109.5 . . ?
Sn1 C10 H10B 109.5 . . ?
Sn1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Sn1 C11 H11A 109.5 . . ?
Sn1 C11 H11B 109.5 . . ?
Sn1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Sn1 C12 H12A 109.5 . . ?
Sn1 C12 H12B 109.5 . . ?
Sn1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
13 0 9 0.0328 13.0066 0.0018 8.9967 -0.0772 1.0063 0.0182
-13 0 -9 0.0328 -13.0066 -0.0018 -8.9967 0.0772 -1.0063 -0.0182
-10 0 22 0.0418 -9.9969 0.0035 21.9942 0.3891 0.0281 -0.9358
10 0 -22 0.0418 9.9969 -0.0035 -21.9942 -0.3891 -0.0281 0.9358
-8 5 17 0.0850 -7.9896 5.0027 16.9938 0.8423 0.0437 -0.5048
8 -5 -17 0.0850 7.9896 -5.0027 -16.9938 -0.8423 -0.0437 0.5048
-1 9 2 0.1358 -0.9852 9.0003 1.9963 1.0047 0.0653 0.3174
1 -9 -2 0.1358 0.9852 -9.0003 -1.9963 -1.0047 -0.0653 -0.3174

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-2
_database_code_depnum_ccdc_archive 'CCDC 994031'
#######################################################################
#
#                 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_compound8

_audit_creation_date             2013-07-26
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '4(C24 H26 Sn2), C6 H14'
_chemical_formula_sum            'C102 H118 Sn8'
_chemical_formula_weight         2293.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C102 H118 Sn8'
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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.3809(3)
_cell_length_b                   15.4149(3)
_cell_length_c                   21.7315(4)
_cell_angle_alpha                80.6982(15)
_cell_angle_beta                 74.6369(17)
_cell_angle_gamma                86.9597(15)
_cell_volume                     4902.71(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    40194
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      32.6810
_cell_measurement_theta_min      3.4030
_exptl_absorpt_coefficient_mu    2.045
_exptl_absorpt_correction_T_max  1.077
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2260
_exptl_crystal_size_max          0.1984
_exptl_crystal_size_mid          0.1456
_exptl_crystal_size_min          0.0558
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            85614
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         2.991
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector_area_resol_mean 5.3114
_diffrn_measured_fraction_theta_full 0.9983
_diffrn_measured_fraction_theta_max 0.8742
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -75.00  -27.00   1.0000   14.8000
omega____ theta____ kappa____ phi______ frames
    -      -16.9235  131.0000  -57.6174 48

#__ type_ start__ end____ width___ exp.time_
  2 omega  -82.00   10.00   1.0000   14.8000
omega____ theta____ kappa____ phi______ frames
    -      -16.9235  -77.0000  -60.0000 92

#__ type_ start__ end____ width___ exp.time_
  3 omega  -38.00   54.00   1.0000   14.8000
omega____ theta____ kappa____ phi______ frames
    -      -16.9235   38.0000  -60.0000 92

#__ type_ start__ end____ width___ exp.time_
  4 omega  -85.00   -8.00   1.0000   14.8000
omega____ theta____ kappa____ phi______ frames
    -      -16.9235  -57.0000   30.0000 77

#__ type_ start__ end____ width___ exp.time_
  5 omega  -51.00   11.00   1.0000   14.8000
omega____ theta____ kappa____ phi______ frames
    -       17.5485  -57.0000   30.0000 62

#__ type_ start__ end____ width___ exp.time_
  6 omega    8.00   89.00   1.0000   14.8000
omega____ theta____ kappa____ phi______ frames
    -       17.5485   38.0000  -60.0000 81

#__ type_ start__ end____ width___ exp.time_
  7 omega   41.00   75.00   1.0000   14.8000
omega____ theta____ kappa____ phi______ frames
    -       17.5485 -130.0000  -75.5576 34

#__ type_ start__ end____ width___ exp.time_
  8 omega   -8.00   86.00   1.0000   14.8000
omega____ theta____ kappa____ phi______ frames
    -       17.5485   57.0000 -180.0000 94
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0418587000
_diffrn_orient_matrix_UB_12      0.0227224000
_diffrn_orient_matrix_UB_13      0.0028002000
_diffrn_orient_matrix_UB_21      0.0070338000
_diffrn_orient_matrix_UB_22      0.0053083000
_diffrn_orient_matrix_UB_23      -0.0339913000
_diffrn_orient_matrix_UB_31      -0.0220417000
_diffrn_orient_matrix_UB_32      -0.0403713000
_diffrn_orient_matrix_UB_33      0.0031705000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                24838
_reflns_number_total             28567
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1017
_refine_ls_number_reflns         28567
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0238
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0147P)²+2.1994P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0465
_refine_ls_wR_factor_ref         0.0490
_refine_special_details          
;
 ?
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.15827(2) 0.44517(2) 0.10491(2) 0.02063(3) Uani 1 1 d . . . . .
Sn2 Sn -0.00599(2) 0.30017(2) 0.35786(2) 0.01709(3) Uani 1 1 d . . . . .
Sn3 Sn 0.69314(2) 0.05075(2) 0.32995(2) 0.01756(3) Uani 1 1 d . . . . .
Sn4 Sn 0.87488(2) 0.19459(2) 0.08736(2) 0.01752(3) Uani 1 1 d . . . . .
Sn5 Sn 0.92247(2) 0.72512(2) 0.40616(2) 0.01894(3) Uani 1 1 d . . . . .
Sn6 Sn 1.07892(2) 0.87363(2) 0.16095(2) 0.01670(3) Uani 1 1 d . . . . .
Sn7 Sn 0.35112(2) 1.12790(2) 0.13818(2) 0.01748(3) Uani 1 1 d . . . . .
Sn8 Sn 0.24038(2) 0.98174(2) 0.40087(2) 0.02220(3) Uani 1 1 d . . . . .
C1 C 0.44697(12) 0.38869(12) 0.14185(8) 0.0172(4) Uani 1 1 d . . . . .
C2 C 0.45035(12) 0.35085(12) 0.20664(8) 0.0156(3) Uani 1 1 d . . . . .
C3 C 0.37237(12) 0.32622(11) 0.25568(8) 0.0143(3) Uani 1 1 d . . . . .
H3 H 0.3163 0.3355 0.2470 0.017 Uiso 1 1 calc R U . . .
C4 C 0.37748(12) 0.28785(12) 0.31747(8) 0.0154(3) Uani 1 1 d . . . . .
C5 C 0.29798(12) 0.26315(12) 0.36953(8) 0.0163(3) Uani 1 1 d . . . . .
C6 C 0.30743(13) 0.22395(13) 0.42890(9) 0.0209(4) Uani 1 1 d . . . . .
H6 H 0.2561 0.2077 0.4620 0.025 Uiso 1 1 calc R U . . .
C7 C 0.39327(14) 0.20761(13) 0.44098(9) 0.0232(4) Uani 1 1 d . . . . .
H7 H 0.3976 0.1805 0.4815 0.028 Uiso 1 1 calc R U . . .
C8 C 0.46955(13) 0.23139(13) 0.39358(9) 0.0223(4) Uani 1 1 d . . . . .
H8 H 0.5257 0.2207 0.4020 0.027 Uiso 1 1 calc R U . . .
C9 C 0.46383(12) 0.27287(12) 0.33074(9) 0.0172(4) Uani 1 1 d . . . . .
C10 C 0.54122(12) 0.29921(13) 0.28196(9) 0.0196(4) Uani 1 1 d . . . . .
H10 H 0.5973 0.2904 0.2907 0.024 Uiso 1 1 calc R U . . .
C11 C 0.53637(12) 0.33838(12) 0.22051(9) 0.0182(4) Uani 1 1 d . . . . .
C12 C 0.61597(13) 0.36469(14) 0.17049(10) 0.0258(4) Uani 1 1 d . . . . .
H12 H 0.6721 0.3569 0.1793 0.031 Uiso 1 1 calc R U . . .
C13 C 0.61038(14) 0.40098(15) 0.11037(10) 0.0282(5) Uani 1 1 d . . . . .
H13 H 0.6627 0.4182 0.0785 0.034 Uiso 1 1 calc R U . . .
C14 C 0.52622(13) 0.41278(13) 0.09579(9) 0.0228(4) Uani 1 1 d . . . . .
H14 H 0.5240 0.4373 0.0542 0.027 Uiso 1 1 calc R U . . .
C15 C 0.36220(13) 0.40072(12) 0.12592(8) 0.0179(4) Uani 1 1 d . . . . .
C16 C 0.29016(13) 0.41338(13) 0.11390(9) 0.0213(4) Uani 1 1 d . . . . .
C17 C 0.16568(15) 0.56147(15) 0.03618(10) 0.0328(5) Uani 1 1 d . . . . .
H17A H 0.2072 0.6015 0.0425 0.049 Uiso 1 1 calc R U . . .
H17B H 0.1071 0.5887 0.0417 0.049 Uiso 1 1 calc R U . . .
H17C H 0.1861 0.5468 -0.0066 0.049 Uiso 1 1 calc R U . . .
C18 C 0.08621(15) 0.47175(16) 0.19814(10) 0.0322(5) Uani 1 1 d . . . . .
H18A H 0.1016 0.4282 0.2306 0.048 Uiso 1 1 calc R U . . .
H18B H 0.0226 0.4701 0.2022 0.048 Uiso 1 1 calc R U . . .
H18C H 0.1019 0.5289 0.2037 0.048 Uiso 1 1 calc R U . . .
C19 C 0.11397(16) 0.33482(16) 0.07442(12) 0.0378(6) Uani 1 1 d . . . . .
H19A H 0.1540 0.3250 0.0339 0.057 Uiso 1 1 calc R U . . .
H19B H 0.0541 0.3459 0.0693 0.057 Uiso 1 1 calc R U . . .
H19C H 0.1139 0.2837 0.1062 0.057 Uiso 1 1 calc R U . . .
C20 C 0.20931(12) 0.27845(12) 0.36024(8) 0.0178(4) Uani 1 1 d . . . . .
C21 C 0.13243(13) 0.28831(13) 0.35605(9) 0.0203(4) Uani 1 1 d . . . . .
C22 C -0.03675(14) 0.43518(14) 0.36527(10) 0.0272(4) Uani 1 1 d . . . . .
H22A H 0.0147 0.4630 0.3705 0.041 Uiso 1 1 calc R U . . .
H22B H -0.0870 0.4395 0.4019 0.041 Uiso 1 1 calc R U . . .
H22C H -0.0518 0.4638 0.3268 0.041 Uiso 1 1 calc R U . . .
C23 C -0.07791(14) 0.21590(15) 0.44168(10) 0.0313(5) Uani 1 1 d . . . . .
H23A H -0.0469 0.1604 0.4453 0.047 Uiso 1 1 calc R U . . .
H23B H -0.1376 0.2069 0.4382 0.047 Uiso 1 1 calc R U . . .
H23C H -0.0816 0.2425 0.4793 0.047 Uiso 1 1 calc R U . . .
C24 C -0.01880(14) 0.25381(15) 0.27357(10) 0.0293(5) Uani 1 1 d . . . . .
H24A H -0.0205 0.3029 0.2405 0.044 Uiso 1 1 calc R U . . .
H24B H -0.0735 0.2210 0.2837 0.044 Uiso 1 1 calc R U . . .
H24C H 0.0318 0.2165 0.2585 0.044 Uiso 1 1 calc R U . . .
C25 C 0.72965(11) 0.33345(12) 0.37985(8) 0.0157(3) Uani 1 1 d . . . . .
C26 C 0.75684(11) 0.41029(11) 0.33166(8) 0.0145(3) Uani 1 1 d . . . . .
C27 C 0.78982(11) 0.40482(11) 0.26603(8) 0.0133(3) Uani 1 1 d . . . . .
H27 H 0.7919 0.3506 0.2522 0.016 Uiso 1 1 calc R U . . .
C28 C 0.81984(12) 0.47957(12) 0.22079(8) 0.0154(3) Uani 1 1 d . . . . .
C29 C 0.85642(12) 0.47513(12) 0.15281(8) 0.0168(4) Uani 1 1 d . . . . .
C30 C 0.88534(13) 0.55101(13) 0.11041(9) 0.0220(4) Uani 1 1 d . . . . .
H30 H 0.9085 0.5481 0.0667 0.026 Uiso 1 1 calc R U . . .
C31 C 0.88039(15) 0.63295(13) 0.13230(10) 0.0266(5) Uani 1 1 d . . . . .
H31 H 0.8999 0.6833 0.1028 0.032 Uiso 1 1 calc R U . . .
C32 C 0.84751(14) 0.63918(12) 0.19581(9) 0.0231(4) Uani 1 1 d . . . . .
H32 H 0.8456 0.6935 0.2095 0.028 Uiso 1 1 calc R U . . .
C33 C 0.81569(12) 0.56278(12) 0.24197(9) 0.0185(4) Uani 1 1 d . . . . .
C34 C 0.78124(13) 0.56846(12) 0.30730(9) 0.0190(4) Uani 1 1 d . . . . .
H34 H 0.7774 0.6231 0.3209 0.023 Uiso 1 1 calc R U . . .
C35 C 0.75233(12) 0.49374(12) 0.35294(8) 0.0172(4) Uani 1 1 d . . . . .
C36 C 0.72163(13) 0.49942(13) 0.42024(9) 0.0215(4) Uani 1 1 d . . . . .
H36 H 0.7164 0.5540 0.4340 0.026 Uiso 1 1 calc R U . . .
C37 C 0.70000(14) 0.42511(14) 0.46421(9) 0.0249(4) Uani 1 1 d . . . . .
H37 H 0.6822 0.4291 0.5080 0.030 Uiso 1 1 calc R U . . .
C38 C 0.70429(13) 0.34251(13) 0.44407(9) 0.0226(4) Uani 1 1 d . . . . .
H38 H 0.6896 0.2926 0.4750 0.027 Uiso 1 1 calc R U . . .
C39 C 0.72710(11) 0.24828(12) 0.36166(8) 0.0154(3) Uani 1 1 d . . . . .
C40 C 0.71806(12) 0.17625(12) 0.34926(8) 0.0181(4) Uani 1 1 d . . . . .
C41 C 0.65604(16) 0.07518(15) 0.24075(10) 0.0312(5) Uani 1 1 d . . . . .
H41A H 0.6419 0.1365 0.2312 0.047 Uiso 1 1 calc R U . . .
H41B H 0.6043 0.0408 0.2441 0.047 Uiso 1 1 calc R U . . .
H41C H 0.7053 0.0592 0.2068 0.047 Uiso 1 1 calc R U . . .
C42 C 0.58029(15) -0.00290(14) 0.40472(10) 0.0307(5) Uani 1 1 d . . . . .
H42A H 0.5941 -0.0078 0.4457 0.046 Uiso 1 1 calc R U . . .
H42B H 0.5673 -0.0601 0.3974 0.046 Uiso 1 1 calc R U . . .
H42C H 0.5288 0.0350 0.4046 0.046 Uiso 1 1 calc R U . . .
C43 C 0.81566(14) -0.02107(13) 0.32870(10) 0.0235(4) Uani 1 1 d . . . . .
H43A H 0.8593 0.0162 0.3354 0.035 Uiso 1 1 calc R U . . .
H43B H 0.8383 -0.0409 0.2877 0.035 Uiso 1 1 calc R U . . .
H43C H 0.8046 -0.0709 0.3624 0.035 Uiso 1 1 calc R U . . .
C44 C 0.86331(12) 0.39169(12) 0.13027(8) 0.0165(4) Uani 1 1 d . . . . .
C45 C 0.86867(13) 0.32190(13) 0.11176(8) 0.0197(4) Uani 1 1 d . . . . .
C46 C 0.74939(14) 0.17665(14) 0.06701(10) 0.0274(5) Uani 1 1 d . . . . .
H46A H 0.7010 0.1964 0.0999 0.041 Uiso 1 1 calc R U . . .
H46B H 0.7419 0.1155 0.0661 0.041 Uiso 1 1 calc R U . . .
H46C H 0.7488 0.2100 0.0258 0.041 Uiso 1 1 calc R U . . .
C47 C 0.90237(16) 0.11388(14) 0.16931(10) 0.0303(5) Uani 1 1 d . . . . .
H47A H 0.9641 0.1207 0.1691 0.045 Uiso 1 1 calc R U . . .
H47B H 0.8919 0.0535 0.1678 0.045 Uiso 1 1 calc R U . . .
H47C H 0.8635 0.1310 0.2080 0.045 Uiso 1 1 calc R U . . .
C48 C 0.98452(14) 0.18737(17) 0.00429(10) 0.0333(5) Uani 1 1 d . . . . .
H48A H 0.9726 0.2257 -0.0321 0.050 Uiso 1 1 calc R U . . .
H48B H 0.9914 0.1281 -0.0047 0.050 Uiso 1 1 calc R U . . .
H48C H 1.0389 0.2051 0.0123 0.050 Uiso 1 1 calc R U . . .
C49 C 0.62970(13) 0.75795(13) 0.37359(9) 0.0195(4) Uani 1 1 d . . . . .
C50 C 0.62538(12) 0.79775(12) 0.30929(8) 0.0174(4) Uani 1 1 d . . . . .
C51 C 0.70270(12) 0.82628(12) 0.26073(8) 0.0156(3) Uani 1 1 d . . . . .
H51 H 0.7586 0.8211 0.2700 0.019 Uiso 1 1 calc R U . . .
C52 C 0.69733(12) 0.86238(12) 0.19854(8) 0.0155(3) Uani 1 1 d . . . . .
C53 C 0.77660(12) 0.88904(12) 0.14711(8) 0.0161(3) Uani 1 1 d . . . . .
C54 C 0.76711(13) 0.92491(13) 0.08691(9) 0.0217(4) Uani 1 1 d . . . . .
H54 H 0.8183 0.9416 0.0538 0.026 Uiso 1 1 calc R U . . .
C55 C 0.68164(14) 0.93697(13) 0.07431(9) 0.0243(4) Uani 1 1 d . . . . .
H55 H 0.6773 0.9621 0.0333 0.029 Uiso 1 1 calc R U . . .
C56 C 0.60561(14) 0.91231(13) 0.12131(9) 0.0234(4) Uani 1 1 d . . . . .
H56 H 0.5496 0.9208 0.1124 0.028 Uiso 1 1 calc R U . . .
C57 C 0.61131(13) 0.87325(13) 0.18451(9) 0.0196(4) Uani 1 1 d . . . . .
C58 C 0.53436(13) 0.84529(14) 0.23312(9) 0.0240(4) Uani 1 1 d . . . . .
H58 H 0.4782 0.8527 0.2244 0.029 Uiso 1 1 calc R U . . .
C59 C 0.53987(12) 0.80637(14) 0.29458(9) 0.0224(4) Uani 1 1 d . . . . .
C60 C 0.46156(14) 0.77340(16) 0.34310(10) 0.0320(5) Uani 1 1 d . . . . .
H60 H 0.4054 0.7793 0.3342 0.038 Uiso 1 1 calc R U . . .
C61 C 0.46848(14) 0.73356(17) 0.40213(10) 0.0349(6) Uani 1 1 d . . . . .
H61 H 0.4171 0.7107 0.4327 0.042 Uiso 1 1 calc R U . . .
C62 C 0.55187(14) 0.72625(15) 0.41793(9) 0.0283(5) Uani 1 1 d . . . . .
H62 H 0.5545 0.6996 0.4590 0.034 Uiso 1 1 calc R U . . .
C63 C 0.71402(13) 0.75086(12) 0.38992(8) 0.0184(4) Uani 1 1 d . . . . .
C64 C 0.78688(13) 0.74389(12) 0.40149(8) 0.0204(4) Uani 1 1 d . . . . .
C65 C 0.92446(16) 0.61843(14) 0.48163(9) 0.0316(5) Uani 1 1 d . . . . .
H65A H 0.8985 0.6373 0.5227 0.047 Uiso 1 1 calc R U . . .
H65B H 0.9856 0.5994 0.4790 0.047 Uiso 1 1 calc R U . . .
H65C H 0.8902 0.5706 0.4772 0.047 Uiso 1 1 calc R U . . .
C66 C 0.99138(14) 0.69315(14) 0.31366(9) 0.0269(5) Uani 1 1 d . . . . .
H66A H 0.9758 0.6347 0.3107 0.040 Uiso 1 1 calc R U . . .
H66B H 1.0553 0.6961 0.3080 0.040 Uiso 1 1 calc R U . . .
H66C H 0.9741 0.7342 0.2807 0.040 Uiso 1 1 calc R U . . .
C67 C 0.96396(14) 0.84488(14) 0.42627(10) 0.0272(4) Uani 1 1 d . . . . .
H67A H 0.9504 0.8931 0.3962 0.041 Uiso 1 1 calc R U . . .
H67B H 1.0277 0.8424 0.4222 0.041 Uiso 1 1 calc R U . . .
H67C H 0.9325 0.8531 0.4694 0.041 Uiso 1 1 calc R U . . .
C68 C 0.86452(12) 0.87951(11) 0.15822(8) 0.0158(3) Uani 1 1 d . . . . .
C69 C 0.93973(12) 0.87472(12) 0.16544(8) 0.0183(4) Uani 1 1 d . . . . .
C70 C 1.12271(13) 0.74307(14) 0.14645(10) 0.0255(4) Uani 1 1 d . . . . .
H70A H 1.1411 0.7137 0.1835 0.038 Uiso 1 1 calc R U . . .
H70B H 1.1727 0.7452 0.1088 0.038 Uiso 1 1 calc R U . . .
H70C H 1.0741 0.7116 0.1405 0.038 Uiso 1 1 calc R U . . .
C71 C 1.13518(14) 0.96821(15) 0.07828(10) 0.0310(5) Uani 1 1 d . . . . .
H71A H 1.1272 0.9490 0.0403 0.047 Uiso 1 1 calc R U . . .
H71B H 1.1983 0.9742 0.0742 0.047 Uiso 1 1 calc R U . . .
H71C H 1.1053 1.0239 0.0832 0.047 Uiso 1 1 calc R U . . .
C72 C 1.09408(14) 0.91680(15) 0.24572(9) 0.0271(5) Uani 1 1 d . . . . .
H72A H 1.0477 0.9591 0.2591 0.041 Uiso 1 1 calc R U . . .
H72B H 1.1521 0.9433 0.2367 0.041 Uiso 1 1 calc R U . . .
H72C H 1.0893 0.8674 0.2795 0.041 Uiso 1 1 calc R U . . .
C73 C 0.36094(12) 0.82562(12) 0.11776(8) 0.0161(3) Uani 1 1 d . . . . .
C74 C 0.33214(12) 0.75158(11) 0.16854(8) 0.0150(3) Uani 1 1 d . . . . .
C75 C 0.29616(11) 0.76181(12) 0.23321(8) 0.0149(3) Uani 1 1 d . . . . .
H75 H 0.2930 0.8176 0.2449 0.018 Uiso 1 1 calc R U . . .
C76 C 0.26468(12) 0.68927(12) 0.28076(8) 0.0160(3) Uani 1 1 d . . . . .
C77 C 0.22705(12) 0.69780(12) 0.34798(8) 0.0174(4) Uani 1 1 d . . . . .
C78 C 0.19530(13) 0.62432(13) 0.39199(9) 0.0225(4) Uani 1 1 d . . . . .
H78 H 0.1713 0.6300 0.4352 0.027 Uiso 1 1 calc R U . . .
C79 C 0.19837(14) 0.54078(13) 0.37300(10) 0.0267(5) Uani 1 1 d . . . . .
H79 H 0.1758 0.4924 0.4036 0.032 Uiso 1 1 calc R U . . .
C80 C 0.23387(14) 0.53036(13) 0.31052(10) 0.0234(4) Uani 1 1 d . . . . .
H80 H 0.2356 0.4748 0.2987 0.028 Uiso 1 1 calc R U . . .
C81 C 0.26879(13) 0.60420(12) 0.26246(9) 0.0191(4) Uani 1 1 d . . . . .
C82 C 0.30691(13) 0.59379(12) 0.19845(9) 0.0197(4) Uani 1 1 d . . . . .
H82 H 0.3111 0.5378 0.1871 0.024 Uiso 1 1 calc R U . . .
C83 C 0.33922(12) 0.66562(12) 0.15072(9) 0.0171(4) Uani 1 1 d . . . . .
C84 C 0.37615(13) 0.65434(13) 0.08509(9) 0.0213(4) Uani 1 1 d . . . . .
H84 H 0.3816 0.5982 0.0738 0.026 Uiso 1 1 calc R U . . .
C85 C 0.40346(14) 0.72528(13) 0.03877(9) 0.0240(4) Uani 1 1 d . . . . .
H85 H 0.4277 0.7173 -0.0039 0.029 Uiso 1 1 calc R U . . .
C86 C 0.39528(13) 0.81074(13) 0.05504(9) 0.0209(4) Uani 1 1 d . . . . .
H86 H 0.4136 0.8583 0.0226 0.025 Uiso 1 1 calc R U . . .
C87 C 0.35267(12) 0.91425(12) 0.13114(8) 0.0174(4) Uani 1 1 d . . . . .
C88 C 0.34700(13) 0.99052(13) 0.13785(9) 0.0206(4) Uani 1 1 d . . . . .
C89 C 0.47796(14) 1.14684(14) 0.15614(11) 0.0293(5) Uani 1 1 d . . . . .
H89A H 0.4699 1.1464 0.2015 0.044 Uiso 1 1 calc R U . . .
H89B H 0.5023 1.2023 0.1328 0.044 Uiso 1 1 calc R U . . .
H89C H 0.5188 1.1003 0.1422 0.044 Uiso 1 1 calc R U . . .
C90 C 0.34540(16) 1.19093(14) 0.04476(10) 0.0310(5) Uani 1 1 d . . . . .
H90A H 0.3952 1.1712 0.0129 0.047 Uiso 1 1 calc R U . . .
H90B H 0.3486 1.2534 0.0425 0.047 Uiso 1 1 calc R U . . .
H90C H 0.2898 1.1766 0.0367 0.047 Uiso 1 1 calc R U . . .
C91 C 0.23393(14) 1.16134(14) 0.20852(10) 0.0297(5) Uani 1 1 d . . . . .
H91A H 0.1831 1.1302 0.2057 0.044 Uiso 1 1 calc R U . . .
H91B H 0.2227 1.2235 0.2007 0.044 Uiso 1 1 calc R U . . .
H91C H 0.2433 1.1454 0.2509 0.044 Uiso 1 1 calc R U . . .
C92 C 0.22471(12) 0.78217(13) 0.36824(8) 0.0176(4) Uani 1 1 d . . . . .
C93 C 0.22603(13) 0.85290(13) 0.38435(9) 0.0212(4) Uani 1 1 d . . . . .
C94 C 0.35726(15) 1.02836(15) 0.32712(11) 0.0331(5) Uani 1 1 d . . . . .
H94A H 0.4096 0.9972 0.3356 0.050 Uiso 1 1 calc R U . . .
H94B H 0.3639 1.0901 0.3266 0.050 Uiso 1 1 calc R U . . .
H94C H 0.3509 1.0188 0.2860 0.050 Uiso 1 1 calc R U . . .
C95 C 0.11770(16) 1.04812(15) 0.39361(13) 0.0399(6) Uani 1 1 d . . . . .
H95A H 0.1040 1.0387 0.3546 0.060 Uiso 1 1 calc R U . . .
H95B H 0.1240 1.1099 0.3928 0.060 Uiso 1 1 calc R U . . .
H95C H 0.0697 1.0257 0.4301 0.060 Uiso 1 1 calc R U . . .
C96 C 0.2597(2) 0.97376(17) 0.49498(11) 0.0525(8) Uani 1 1 d . . . . .
H96A H 0.2053 0.9537 0.5266 0.079 Uiso 1 1 calc R U . . .
H96B H 0.2745 1.0308 0.5014 0.079 Uiso 1 1 calc R U . . .
H96C H 0.3080 0.9332 0.4994 0.079 Uiso 1 1 calc R U . . .
C97 C 0.47493(16) 0.46958(16) 0.40672(11) 0.0356(5) Uani 1 1 d . . . . .
H97A H 0.5190 0.4233 0.3995 0.053 Uiso 1 1 calc R U . . .
H97B H 0.4193 0.4455 0.4344 0.053 Uiso 1 1 calc R U . . .
H97C H 0.4962 0.5123 0.4268 0.053 Uiso 1 1 calc R U . . .
C98 C 0.45951(15) 0.51353(15) 0.34226(11) 0.0319(5) Uani 1 1 d . . . . .
H98A H 0.4332 0.4712 0.3241 0.038 Uiso 1 1 calc R U . . .
H98B H 0.4166 0.5616 0.3498 0.038 Uiso 1 1 calc R U . . .
C99 C 0.54526(14) 0.54877(14) 0.29377(10) 0.0278(4) Uani 1 1 d . . . . .
H99A H 0.5705 0.5920 0.3118 0.033 Uiso 1 1 calc R U . . .
H99B H 0.5886 0.5009 0.2876 0.033 Uiso 1 1 calc R U . . .
C100 C 0.53300(14) 0.59053(14) 0.22860(10) 0.0286(5) Uani 1 1 d . . . . .
H10A H 0.4904 0.6391 0.2346 0.034 Uiso 1 1 calc R U . . .
H10B H 0.5071 0.5476 0.2107 0.034 Uiso 1 1 calc R U . . .
C101 C 0.61961(16) 0.62418(16) 0.18053(11) 0.0327(5) Uani 1 1 d . . . . .
H10C H 0.6624 0.5757 0.1749 0.039 Uiso 1 1 calc R U . . .
H10D H 0.6451 0.6676 0.1982 0.039 Uiso 1 1 calc R U . . .
C102 C 0.60750(18) 0.66505(17) 0.11497(12) 0.0422(6) Uani 1 1 d . . . . .
H10E H 0.6644 0.6862 0.0874 0.063 Uiso 1 1 calc R U . . .
H10F H 0.5652 0.7131 0.1200 0.063 Uiso 1 1 calc R U . . .
H10G H 0.5852 0.6217 0.0961 0.063 Uiso 1 1 calc R U . . .


_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
Sn1 C16 2.114(2) . ?
Sn1 C17 2.127(2) . ?
Sn1 C18 2.129(2) . ?
Sn1 C19 2.127(2) . ?
Sn2 C21 2.1177(19) . ?
Sn2 C22 2.132(2) . ?
Sn2 C23 2.1328(18) . ?
Sn2 C24 2.129(2) . ?
Sn3 C40 2.1193(19) . ?
Sn3 C41 2.1335(19) . ?
Sn3 C42 2.1356(19) . ?
Sn3 C43 2.131(2) . ?
Sn4 C45 2.105(2) . ?
Sn4 C46 2.132(2) . ?
Sn4 C47 2.1273(19) . ?
Sn4 C48 2.132(2) . ?
Sn5 C64 2.117(2) . ?
Sn5 C65 2.1318(19) . ?
Sn5 C66 2.131(2) . ?
Sn5 C67 2.131(2) . ?
Sn6 C69 2.1164(18) . ?
Sn6 C70 2.134(2) . ?
Sn6 C71 2.1366(18) . ?
Sn6 C72 2.1288(19) . ?
Sn7 C88 2.1233(19) . ?
Sn7 C89 2.132(2) . ?
Sn7 C90 2.1264(19) . ?
Sn7 C91 2.132(2) . ?
Sn8 C93 2.107(2) . ?
Sn8 C94 2.134(2) . ?
Sn8 C95 2.129(3) . ?
Sn8 C96 2.127(2) . ?
C1 C2 1.448(2) . ?
C1 C14 1.381(2) . ?
C1 C15 1.431(3) . ?
C2 C3 1.400(2) . ?
C2 C11 1.430(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.398(2) . ?
C4 C5 1.448(2) . ?
C4 C9 1.432(2) . ?
C5 C6 1.374(2) . ?
C5 C20 1.433(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.415(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.362(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.434(2) . ?
C9 C10 1.396(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.393(3) . ?
C11 C12 1.432(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.359(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.408(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.203(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.210(3) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.447(2) . ?
C25 C38 1.374(2) . ?
C25 C39 1.436(3) . ?
C26 C27 1.396(2) . ?
C26 C35 1.428(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.399(2) . ?
C28 C29 1.446(2) . ?
C28 C33 1.424(3) . ?
C29 C30 1.380(2) . ?
C29 C44 1.438(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.412(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.356(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.432(2) . ?
C33 C34 1.393(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.400(2) . ?
C35 C36 1.428(2) . ?
C36 H36 0.9300 . ?
C36 C37 1.362(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.405(3) . ?
C38 H38 0.9300 . ?
C39 C40 1.207(3) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C45 1.200(3) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C50 1.449(2) . ?
C49 C62 1.378(2) . ?
C49 C63 1.427(3) . ?
C50 C51 1.401(2) . ?
C50 C59 1.428(3) . ?
C51 H51 0.9300 . ?
C51 C52 1.398(2) . ?
C52 C53 1.445(2) . ?
C52 C57 1.430(2) . ?
C53 C54 1.377(2) . ?
C53 C68 1.431(3) . ?
C54 H54 0.9300 . ?
C54 C55 1.409(3) . ?
C55 H55 0.9300 . ?
C55 C56 1.358(3) . ?
C56 H56 0.9300 . ?
C56 C57 1.431(3) . ?
C57 C58 1.395(3) . ?
C58 H58 0.9300 . ?
C58 C59 1.395(3) . ?
C59 C60 1.428(2) . ?
C60 H60 0.9300 . ?
C60 C61 1.358(3) . ?
C61 H61 0.9300 . ?
C61 C62 1.408(3) . ?
C62 H62 0.9300 . ?
C63 C64 1.208(3) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 C69 1.205(3) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 C74 1.451(2) . ?
C73 C86 1.377(3) . ?
C73 C87 1.435(3) . ?
C74 C75 1.399(2) . ?
C74 C83 1.430(3) . ?
C75 H75 0.9300 . ?
C75 C76 1.404(2) . ?
C76 C77 1.447(2) . ?
C76 C81 1.424(3) . ?
C77 C78 1.377(2) . ?
C77 C92 1.435(3) . ?
C78 H78 0.9300 . ?
C78 C79 1.409(3) . ?
C79 H79 0.9300 . ?
C79 C80 1.355(3) . ?
C80 H80 0.9300 . ?
C80 C81 1.435(2) . ?
C81 C82 1.391(3) . ?
C82 H82 0.9300 . ?
C82 C83 1.401(2) . ?
C83 C84 1.424(3) . ?
C84 H84 0.9300 . ?
C84 C85 1.362(3) . ?
C85 H85 0.9300 . ?
C85 C86 1.409(3) . ?
C86 H86 0.9300 . ?
C87 C88 1.204(3) . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 C93 1.200(3) . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C97 H97A 0.9600 . ?
C97 H97B 0.9600 . ?
C97 H97C 0.9600 . ?
C97 C98 1.526(3) . ?
C98 H98A 0.9700 . ?
C98 H98B 0.9700 . ?
C98 C99 1.516(3) . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
C99 C100 1.513(3) . ?
C100 H10A 0.9700 . ?
C100 H10B 0.9700 . ?
C100 C101 1.515(3) . ?
C101 H10C 0.9700 . ?
C101 H10D 0.9700 . ?
C101 C102 1.516(3) . ?
C102 H10E 0.9600 . ?
C102 H10F 0.9600 . ?
C102 H10G 0.9600 . ?

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
C16 Sn1 C17 107.76(8) . . ?
C16 Sn1 C18 104.10(8) . . ?
C16 Sn1 C19 105.96(9) . . ?
C17 Sn1 C18 109.79(9) . . ?
C19 Sn1 C17 112.68(9) . . ?
C19 Sn1 C18 115.81(9) . . ?
C21 Sn2 C22 103.80(8) . . ?
C21 Sn2 C23 107.15(8) . . ?
C21 Sn2 C24 106.33(8) . . ?
C22 Sn2 C23 111.59(9) . . ?
C24 Sn2 C22 117.65(9) . . ?
C24 Sn2 C23 109.54(9) . . ?
C40 Sn3 C41 105.33(8) . . ?
C40 Sn3 C42 107.41(8) . . ?
C40 Sn3 C43 104.59(7) . . ?
C41 Sn3 C42 108.91(9) . . ?
C43 Sn3 C41 115.92(9) . . ?
C43 Sn3 C42 113.90(8) . . ?
C45 Sn4 C46 105.73(8) . . ?
C45 Sn4 C47 103.09(8) . . ?
C45 Sn4 C48 108.99(8) . . ?
C46 Sn4 C48 110.94(8) . . ?
C47 Sn4 C46 117.43(8) . . ?
C47 Sn4 C48 110.02(10) . . ?
C64 Sn5 C65 107.10(8) . . ?
C64 Sn5 C66 103.87(8) . . ?
C64 Sn5 C67 106.81(8) . . ?
C66 Sn5 C65 111.96(9) . . ?
C67 Sn5 C65 111.96(8) . . ?
C67 Sn5 C66 114.41(8) . . ?
C69 Sn6 C70 104.28(7) . . ?
C69 Sn6 C71 104.20(8) . . ?
C69 Sn6 C72 108.20(8) . . ?
C70 Sn6 C71 112.01(9) . . ?
C72 Sn6 C70 117.36(8) . . ?
C72 Sn6 C71 109.74(8) . . ?
C88 Sn7 C89 104.18(8) . . ?
C88 Sn7 C90 106.76(8) . . ?
C88 Sn7 C91 107.13(8) . . ?
C89 Sn7 C91 116.60(9) . . ?
C90 Sn7 C89 111.68(9) . . ?
C90 Sn7 C91 109.78(9) . . ?
C93 Sn8 C94 103.51(8) . . ?
C93 Sn8 C95 105.42(8) . . ?
C93 Sn8 C96 107.97(9) . . ?
C95 Sn8 C94 115.21(9) . . ?
C96 Sn8 C94 112.21(11) . . ?
C96 Sn8 C95 111.69(12) . . ?
C14 C1 C2 119.33(17) . . ?
C14 C1 C15 120.56(17) . . ?
C15 C1 C2 120.10(15) . . ?
C3 C2 C1 122.08(16) . . ?
C3 C2 C11 119.36(16) . . ?
C11 C2 C1 118.56(15) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.04(16) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 122.35(16) . . ?
C3 C4 C9 119.54(15) . . ?
C9 C4 C5 118.11(15) . . ?
C6 C5 C4 119.63(17) . . ?
C6 C5 C20 119.21(16) . . ?
C20 C5 C4 121.16(16) . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.69(17) . . ?
C7 C6 H6 119.2 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.39(17) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.39(18) . . ?
C9 C8 H8 119.8 . . ?
C4 C9 C8 119.74(16) . . ?
C10 C9 C4 119.10(16) . . ?
C10 C9 C8 121.16(17) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.54(17) . . ?
C11 C10 H10 119.2 . . ?
C2 C11 C12 119.27(17) . . ?
C10 C11 C2 119.38(16) . . ?
C10 C11 C12 121.34(17) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.71(18) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.68(17) . . ?
C14 C13 H13 119.7 . . ?
C1 C14 C13 121.45(18) . . ?
C1 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C16 C15 C1 177.5(2) . . ?
C15 C16 Sn1 171.52(17) . . ?
Sn1 C17 H17A 109.5 . . ?
Sn1 C17 H17B 109.5 . . ?
Sn1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Sn1 C18 H18A 109.5 . . ?
Sn1 C18 H18B 109.5 . . ?
Sn1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Sn1 C19 H19A 109.5 . . ?
Sn1 C19 H19B 109.5 . . ?
Sn1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C5 176.00(19) . . ?
C20 C21 Sn2 174.66(16) . . ?
Sn2 C22 H22A 109.5 . . ?
Sn2 C22 H22B 109.5 . . ?
Sn2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Sn2 C23 H23A 109.5 . . ?
Sn2 C23 H23B 109.5 . . ?
Sn2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Sn2 C24 H24A 109.5 . . ?
Sn2 C24 H24B 109.5 . . ?
Sn2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C38 C25 C26 119.34(17) . . ?
C38 C25 C39 119.50(15) . . ?
C39 C25 C26 121.15(16) . . ?
C27 C26 C25 122.26(16) . . ?
C27 C26 C35 119.53(15) . . ?
C35 C26 C25 118.17(16) . . ?
C26 C27 H27 119.4 . . ?
C26 C27 C28 121.12(16) . . ?
C28 C27 H27 119.4 . . ?
C27 C28 C29 122.08(17) . . ?
C27 C28 C33 119.41(16) . . ?
C33 C28 C29 118.50(15) . . ?
C30 C29 C28 119.55(17) . . ?
C30 C29 C44 120.74(17) . . ?
C44 C29 C28 119.70(15) . . ?
C29 C30 H30 119.4 . . ?
C29 C30 C31 121.12(18) . . ?
C31 C30 H30 119.4 . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.79(17) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.57(18) . . ?
C33 C32 H32 119.7 . . ?
C28 C33 C32 119.46(17) . . ?
C34 C33 C28 119.45(15) . . ?
C34 C33 C32 121.08(18) . . ?
C33 C34 H34 119.3 . . ?
C33 C34 C35 121.42(17) . . ?
C35 C34 H34 119.3 . . ?
C26 C35 C36 119.85(16) . . ?
C34 C35 C26 119.05(16) . . ?
C34 C35 C36 121.06(17) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.11(18) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.69(18) . . ?
C38 C37 H37 119.7 . . ?
C25 C38 C37 121.74(17) . . ?
C25 C38 H38 119.1 . . ?
C37 C38 H38 119.1 . . ?
C40 C39 C25 174.87(19) . . ?
C39 C40 Sn3 176.32(16) . . ?
Sn3 C41 H41A 109.5 . . ?
Sn3 C41 H41B 109.5 . . ?
Sn3 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Sn3 C42 H42A 109.5 . . ?
Sn3 C42 H42B 109.5 . . ?
Sn3 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Sn3 C43 H43A 109.5 . . ?
Sn3 C43 H43B 109.5 . . ?
Sn3 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C29 179.6(2) . . ?
C44 C45 Sn4 175.26(15) . . ?
Sn4 C46 H46A 109.5 . . ?
Sn4 C46 H46B 109.5 . . ?
Sn4 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Sn4 C47 H47A 109.5 . . ?
Sn4 C47 H47B 109.5 . . ?
Sn4 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Sn4 C48 H48A 109.5 . . ?
Sn4 C48 H48B 109.5 . . ?
Sn4 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C62 C49 C50 119.11(18) . . ?
C62 C49 C63 120.92(17) . . ?
C63 C49 C50 119.96(15) . . ?
C51 C50 C49 122.04(17) . . ?
C51 C50 C59 118.96(16) . . ?
C59 C50 C49 118.98(15) . . ?
C50 C51 H51 119.4 . . ?
C52 C51 C50 121.13(17) . . ?
C52 C51 H51 119.4 . . ?
C51 C52 C53 122.00(16) . . ?
C51 C52 C57 119.72(15) . . ?
C57 C52 C53 118.28(16) . . ?
C54 C53 C52 119.43(17) . . ?
C54 C53 C68 119.77(16) . . ?
C68 C53 C52 120.79(15) . . ?
C53 C54 H54 119.2 . . ?
C53 C54 C55 121.54(17) . . ?
C55 C54 H54 119.2 . . ?
C54 C55 H55 119.6 . . ?
C56 C55 C54 120.75(17) . . ?
C56 C55 H55 119.6 . . ?
C55 C56 H56 119.9 . . ?
C55 C56 C57 120.26(18) . . ?
C57 C56 H56 119.9 . . ?
C52 C57 C56 119.71(16) . . ?
C58 C57 C52 118.98(17) . . ?
C58 C57 C56 121.31(18) . . ?
C57 C58 H58 119.3 . . ?
C59 C58 C57 121.40(18) . . ?
C59 C58 H58 119.3 . . ?
C58 C59 C50 119.74(16) . . ?
C58 C59 C60 121.22(18) . . ?
C60 C59 C50 119.03(18) . . ?
C59 C60 H60 119.8 . . ?
C61 C60 C59 120.5(2) . . ?
C61 C60 H60 119.8 . . ?
C60 C61 H61 119.4 . . ?
C60 C61 C62 121.25(18) . . ?
C62 C61 H61 119.4 . . ?
C49 C62 C61 121.10(19) . . ?
C49 C62 H62 119.5 . . ?
C61 C62 H62 119.5 . . ?
C64 C63 C49 177.5(2) . . ?
C63 C64 Sn5 170.32(16) . . ?
Sn5 C65 H65A 109.5 . . ?
Sn5 C65 H65B 109.5 . . ?
Sn5 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
Sn5 C66 H66A 109.5 . . ?
Sn5 C66 H66B 109.5 . . ?
Sn5 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
Sn5 C67 H67A 109.5 . . ?
Sn5 C67 H67B 109.5 . . ?
Sn5 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C69 C68 C53 177.04(18) . . ?
C68 C69 Sn6 170.23(15) . . ?
Sn6 C70 H70A 109.5 . . ?
Sn6 C70 H70B 109.5 . . ?
Sn6 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
Sn6 C71 H71A 109.5 . . ?
Sn6 C71 H71B 109.5 . . ?
Sn6 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
Sn6 C72 H72A 109.5 . . ?
Sn6 C72 H72B 109.5 . . ?
Sn6 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C86 C73 C74 119.32(17) . . ?
C86 C73 C87 119.15(16) . . ?
C87 C73 C74 121.51(16) . . ?
C75 C74 C73 122.43(17) . . ?
C75 C74 C83 119.57(15) . . ?
C83 C74 C73 117.98(16) . . ?
C74 C75 H75 119.5 . . ?
C74 C75 C76 121.06(17) . . ?
C76 C75 H75 119.5 . . ?
C75 C76 C77 122.32(17) . . ?
C75 C76 C81 119.21(17) . . ?
C81 C76 C77 118.47(15) . . ?
C78 C77 C76 119.44(18) . . ?
C78 C77 C92 120.80(17) . . ?
C92 C77 C76 119.75(15) . . ?
C77 C78 H78 119.3 . . ?
C77 C78 C79 121.47(18) . . ?
C79 C78 H78 119.3 . . ?
C78 C79 H79 119.7 . . ?
C80 C79 C78 120.60(17) . . ?
C80 C79 H79 119.7 . . ?
C79 C80 H80 119.7 . . ?
C79 C80 C81 120.62(19) . . ?
C81 C80 H80 119.7 . . ?
C76 C81 C80 119.39(17) . . ?
C82 C81 C76 119.64(16) . . ?
C82 C81 C80 120.97(18) . . ?
C81 C82 H82 119.2 . . ?
C81 C82 C83 121.58(18) . . ?
C83 C82 H82 119.2 . . ?
C82 C83 C74 118.88(17) . . ?
C82 C83 C84 121.02(18) . . ?
C84 C83 C74 120.07(16) . . ?
C83 C84 H84 119.8 . . ?
C85 C84 C83 120.33(18) . . ?
C85 C84 H84 119.8 . . ?
C84 C85 H85 119.7 . . ?
C84 C85 C86 120.54(18) . . ?
C86 C85 H85 119.7 . . ?
C73 C86 C85 121.73(17) . . ?
C73 C86 H86 119.1 . . ?
C85 C86 H86 119.1 . . ?
C88 C87 C73 175.48(19) . . ?
C87 C88 Sn7 172.34(16) . . ?
Sn7 C89 H89A 109.5 . . ?
Sn7 C89 H89B 109.5 . . ?
Sn7 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
Sn7 C90 H90A 109.5 . . ?
Sn7 C90 H90B 109.5 . . ?
Sn7 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
Sn7 C91 H91A 109.5 . . ?
Sn7 C91 H91B 109.5 . . ?
Sn7 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C93 C92 C77 177.7(2) . . ?
C92 C93 Sn8 172.55(16) . . ?
Sn8 C94 H94A 109.5 . . ?
Sn8 C94 H94B 109.5 . . ?
Sn8 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
Sn8 C95 H95A 109.5 . . ?
Sn8 C95 H95B 109.5 . . ?
Sn8 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
Sn8 C96 H96A 109.5 . . ?
Sn8 C96 H96B 109.5 . . ?
Sn8 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C98 C97 H97A 109.5 . . ?
C98 C97 H97B 109.5 . . ?
C98 C97 H97C 109.5 . . ?
C97 C98 H98A 108.9 . . ?
C97 C98 H98B 108.9 . . ?
H98A C98 H98B 107.8 . . ?
C99 C98 C97 113.15(19) . . ?
C99 C98 H98A 108.9 . . ?
C99 C98 H98B 108.9 . . ?
C98 C99 H99A 108.6 . . ?
C98 C99 H99B 108.6 . . ?
H99A C99 H99B 107.6 . . ?
C100 C99 C98 114.63(18) . . ?
C100 C99 H99A 108.6 . . ?
C100 C99 H99B 108.6 . . ?
C99 C100 H10A 108.8 . . ?
C99 C100 H10B 108.8 . . ?
C99 C100 C101 113.86(18) . . ?
H10A C100 H10B 107.7 . . ?
C101 C100 H10A 108.8 . . ?
C101 C100 H10B 108.8 . . ?
C100 C101 H10C 108.8 . . ?
C100 C101 H10D 108.8 . . ?
C100 C101 C102 113.86(19) . . ?
H10C C101 H10D 107.7 . . ?
C102 C101 H10C 108.8 . . ?
C102 C101 H10D 108.8 . . ?
C101 C102 H10E 109.5 . . ?
C101 C102 H10F 109.5 . . ?
C101 C102 H10G 109.5 . . ?
H10E C102 H10F 109.5 . . ?
H10E C102 H10G 109.5 . . ?
H10F C102 H10G 109.5 . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
21 -2 3 0.0816 21.0001 -1.9999 3.0009 -0.9161 0.0351 -0.3726
-21 2 -3 0.0816 -21.0001 1.9999 -3.0009 0.9161 -0.0351 0.3726
1 -22 -4 0.0728 0.9998 -21.9999 -4.0003 -0.5529 0.0262 0.8534
-1 22 4 0.0728 -0.9998 21.9999 4.0003 0.5529 -0.0262 -0.8534
-2 1 -30 0.0279 -1.9999 1.0000 -30.0003 0.0224 1.0110 -0.0914
2 -1 30 0.0279 1.9999 -1.0000 30.0003 -0.0224 -1.0110 0.0914

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-2
_database_code_depnum_ccdc_archive 'CCDC 994032'
#######################################################################
#
#                 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_compound_anti-18

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H52 Si4'
_chemical_formula_sum            'C48 H52 Si4'
_chemical_formula_weight         741.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.2541 0.3302 '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'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   8.564(3)
_cell_length_b                   10.244(4)
_cell_length_c                   12.957(5)
_cell_angle_alpha                79.45(3)
_cell_angle_beta                 82.013(15)
_cell_angle_gamma                76.340(11)
_cell_volume                     1080.5(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9993
_cell_measurement_theta_min      3.505
_cell_measurement_theta_max      72.026

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             396
_exptl_absorpt_coefficient_mu    1.502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7984
_exptl_absorpt_correction_T_max  0.8128
_exptl_absorpt_process_details   
'SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'I\mS Incoatec Microfocus'
_diffrn_radiation_monochromator  'Quazar Montel multilayer optic Montel200'
_diffrn_measurement_device_type  'Bruker AXS X8 Prospector Ultra with APEX II'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20419
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.49
_diffrn_reflns_theta_max         72.42
_reflns_number_total             4051
_reflns_number_gt                3821
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX 2, Bruker AXS'
_computing_cell_refinement       'APEX 2, Bruker AXS'
_computing_data_reduction        'APEX 2, Bruker AXS'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0487P)²+0.3651P] 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         4051
_refine_ls_number_parameters     241
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_ref         0.0912
_refine_ls_wR_factor_gt          0.0901
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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 0.30314(4) 0.78701(4) 0.03109(3) 0.02323(11) Uani 1 1 d . . .
Si2 Si 0.12620(4) 0.29508(4) 0.19774(3) 0.02288(11) Uani 1 1 d . . .
C1 C 0.62912(15) 0.68833(13) 0.29085(10) 0.0227(3) Uani 1 1 d . . .
C2 C 0.61387(15) 0.58270(14) 0.37419(10) 0.0220(3) Uani 1 1 d . . .
C3 C 0.49327(15) 0.49390(14) 0.37957(10) 0.0228(3) Uani 1 1 d . . .
H3 H 0.4680 0.4961 0.3061 0.027 Uiso 1 1 calc R . .
C4 C 0.57279(15) 0.34860(14) 0.42208(10) 0.0223(3) Uani 1 1 d . . .
C5 C 0.54487(15) 0.23593(14) 0.38562(10) 0.0234(3) Uani 1 1 d . . .
C6 C 0.62265(16) 0.10433(15) 0.42753(11) 0.0274(3) Uani 1 1 d . . .
H6 H 0.6078 0.0282 0.4008 0.033 Uiso 1 1 calc R . .
C7 C 0.72143(16) 0.08466(15) 0.50804(11) 0.0285(3) Uani 1 1 d . . .
H7 H 0.7749 -0.0047 0.5356 0.034 Uiso 1 1 calc R . .
C8 C 0.74219(15) 0.19560(15) 0.54837(10) 0.0255(3) Uani 1 1 d . . .
H8 H 0.8068 0.1816 0.6050 0.031 Uiso 1 1 calc R . .
C9 C 0.66850(15) 0.32692(14) 0.50593(10) 0.0228(3) Uani 1 1 d . . .
C10 C 0.67441(15) 0.45218(14) 0.55065(10) 0.0227(3) Uani 1 1 d . . .
H10 H 0.7650 0.4290 0.5965 0.027 Uiso 1 1 calc R . .
C11 C 0.70755(15) 0.56042(14) 0.45934(10) 0.0224(3) Uani 1 1 d . . .
C12 C 0.81741(15) 0.64043(14) 0.46005(10) 0.0233(3) Uani 1 1 d . . .
H12 H 0.8815 0.6241 0.5173 0.028 Uiso 1 1 calc R . .
C13 C 0.83310(16) 0.74490(14) 0.37622(11) 0.0273(3) Uani 1 1 d . . .
H13 H 0.9081 0.7999 0.3766 0.033 Uiso 1 1 calc R . .
C14 C 0.74013(16) 0.76936(14) 0.29214(11) 0.0270(3) Uani 1 1 d . . .
H14 H 0.7516 0.8409 0.2355 0.032 Uiso 1 1 calc R . .
C15 C 0.53008(15) 0.71747(14) 0.20436(10) 0.0243(3) Uani 1 1 d . . .
C16 C 0.44583(16) 0.74347(14) 0.13279(11) 0.0267(3) Uani 1 1 d . . .
C17 C 0.35853(18) 0.92033(15) -0.07650(11) 0.0296(3) Uani 1 1 d . . .
H17A H 0.3623 1.0006 -0.0466 0.044 Uiso 1 1 calc R . .
H17B H 0.2777 0.9454 -0.1274 0.044 Uiso 1 1 calc R . .
H17C H 0.4648 0.8852 -0.1122 0.044 Uiso 1 1 calc R . .
C18 C 0.10094(17) 0.85010(16) 0.10116(13) 0.0330(3) Uani 1 1 d . . .
H18A H 0.0750 0.7790 0.1583 0.050 Uiso 1 1 calc R . .
H18B H 0.0188 0.8733 0.0513 0.050 Uiso 1 1 calc R . .
H18C H 0.1030 0.9311 0.1307 0.050 Uiso 1 1 calc R . .
C19 C 0.30872(18) 0.63261(15) -0.02712(13) 0.0345(3) Uani 1 1 d . . .
H19A H 0.4144 0.6059 -0.0665 0.052 Uiso 1 1 calc R . .
H19B H 0.2240 0.6524 -0.0749 0.052 Uiso 1 1 calc R . .
H19C H 0.2908 0.5583 0.0294 0.052 Uiso 1 1 calc R . .
C20 C 0.42392(15) 0.25540(14) 0.31373(11) 0.0243(3) Uani 1 1 d . . .
C21 C 0.31133(16) 0.27179(14) 0.26247(11) 0.0264(3) Uani 1 1 d . . .
C22 C 0.00643(19) 0.46941(16) 0.20746(13) 0.0357(3) Uani 1 1 d . . .
H22A H -0.0240 0.4790 0.2819 0.054 Uiso 1 1 calc R . .
H22B H -0.0913 0.4856 0.1714 0.054 Uiso 1 1 calc R . .
H22C H 0.0712 0.5358 0.1742 0.054 Uiso 1 1 calc R . .
C23 C 0.18196(17) 0.27044(16) 0.05694(11) 0.0311(3) Uani 1 1 d . . .
H23A H 0.2583 0.3271 0.0237 0.047 Uiso 1 1 calc R . .
H23B H 0.0846 0.2966 0.0195 0.047 Uiso 1 1 calc R . .
H23C H 0.2322 0.1746 0.0537 0.047 Uiso 1 1 calc R . .
C24 C 0.01282(19) 0.16684(17) 0.27115(13) 0.0361(3) Uani 1 1 d . . .
H24A H 0.0829 0.0758 0.2740 0.054 Uiso 1 1 calc R . .
H24B H -0.0819 0.1708 0.2351 0.054 Uiso 1 1 calc R . .
H24C H -0.0223 0.1864 0.3430 0.054 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 C16 1.8449(15) . ?
Si1 C17 1.8597(17) . ?
Si1 C19 1.8612(16) . ?
Si1 C18 1.8683(15) . ?
Si2 C21 1.8417(15) . ?
Si2 C22 1.8544(16) . ?
Si2 C24 1.8607(17) . ?
Si2 C23 1.8680(15) . ?
C1 C2 1.398(2) . ?
C1 C14 1.4056(19) . ?
C1 C15 1.4445(18) . ?
C2 C11 1.4072(18) . ?
C2 C3 1.5165(18) . ?
C3 C4 1.5193(19) . ?
C3 C10 1.6225(18) 2_666 ?
C3 H3 1.0000 . ?
C4 C9 1.4051(18) . ?
C4 C5 1.4051(19) . ?
C5 C6 1.402(2) . ?
C5 C20 1.4433(18) . ?
C6 C7 1.390(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.391(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.5154(19) . ?
C10 C11 1.512(2) . ?
C10 C3 1.6225(18) 2_666 ?
C10 H10 1.0000 . ?
C11 C12 1.3881(19) . ?
C12 C13 1.395(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(2) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.207(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.208(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C16 Si1 C17 110.98(7) . . ?
C16 Si1 C19 109.23(7) . . ?
C17 Si1 C19 108.39(8) . . ?
C16 Si1 C18 105.48(7) . . ?
C17 Si1 C18 110.79(7) . . ?
C19 Si1 C18 111.96(7) . . ?
C21 Si2 C22 107.79(7) . . ?
C21 Si2 C24 107.18(7) . . ?
C22 Si2 C24 110.24(8) . . ?
C21 Si2 C23 109.34(6) . . ?
C22 Si2 C23 111.01(8) . . ?
C24 Si2 C23 111.14(7) . . ?
C2 C1 C14 119.58(12) . . ?
C2 C1 C15 121.02(12) . . ?
C14 C1 C15 119.38(13) . . ?
C1 C2 C11 119.62(12) . . ?
C1 C2 C3 122.43(11) . . ?
C11 C2 C3 117.89(12) . . ?
C2 C3 C4 108.28(10) . . ?
C2 C3 C10 112.22(10) . 2_666 ?
C4 C3 C10 112.00(11) . 2_666 ?
C2 C3 H3 108.1 . . ?
C4 C3 H3 108.1 . . ?
C10 C3 H3 108.1 2_666 . ?
C9 C4 C5 119.23(12) . . ?
C9 C4 C3 118.25(12) . . ?
C5 C4 C3 122.37(12) . . ?
C6 C5 C4 119.67(12) . . ?
C6 C5 C20 120.22(12) . . ?
C4 C5 C20 119.78(12) . . ?
C7 C6 C5 120.32(13) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 120.11(13) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C9 120.13(12) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C4 120.36(12) . . ?
C8 C9 C10 123.37(12) . . ?
C4 C9 C10 116.11(12) . . ?
C11 C10 C9 107.93(11) . . ?
C11 C10 C3 110.74(11) . 2_666 ?
C9 C10 C3 111.30(11) . 2_666 ?
C11 C10 H10 108.9 . . ?
C9 C10 H10 108.9 . . ?
C3 C10 H10 108.9 2_666 . ?
C12 C11 C2 120.56(13) . . ?
C12 C11 C10 122.79(12) . . ?
C2 C11 C10 116.55(11) . . ?
C11 C12 C13 119.54(12) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 120.65(13) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C1 120.04(13) . . ?
C13 C14 H14 120.0 . . ?
C1 C14 H14 120.0 . . ?
C16 C15 C1 178.99(14) . . ?
C15 C16 Si1 175.44(12) . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C5 173.35(14) . . ?
C20 C21 Si2 173.92(12) . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

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
C14 C1 C2 C11 1.22(18) . . . . ?
C15 C1 C2 C11 -177.46(11) . . . . ?
C14 C1 C2 C3 178.19(12) . . . . ?
C15 C1 C2 C3 -0.49(19) . . . . ?
C1 C2 C3 C4 140.86(12) . . . . ?
C11 C2 C3 C4 -42.12(15) . . . . ?
C1 C2 C3 C10 -95.00(14) . . . 2_666 ?
C11 C2 C3 C10 82.01(14) . . . 2_666 ?
C2 C3 C4 C9 41.31(15) . . . . ?
C10 C3 C4 C9 -82.96(14) 2_666 . . . ?
C2 C3 C4 C5 -143.22(12) . . . . ?
C10 C3 C4 C5 92.52(14) 2_666 . . . ?
C9 C4 C5 C6 -4.95(19) . . . . ?
C3 C4 C5 C6 179.61(12) . . . . ?
C9 C4 C5 C20 168.53(12) . . . . ?
C3 C4 C5 C20 -6.90(19) . . . . ?
C4 C5 C6 C7 2.8(2) . . . . ?
C20 C5 C6 C7 -170.63(12) . . . . ?
C5 C6 C7 C8 0.7(2) . . . . ?
C6 C7 C8 C9 -2.1(2) . . . . ?
C7 C8 C9 C4 -0.1(2) . . . . ?
C7 C8 C9 C10 175.13(12) . . . . ?
C5 C4 C9 C8 3.60(19) . . . . ?
C3 C4 C9 C8 179.22(12) . . . . ?
C5 C4 C9 C10 -171.92(11) . . . . ?
C3 C4 C9 C10 3.70(17) . . . . ?
C8 C9 C10 C11 136.46(13) . . . . ?
C4 C9 C10 C11 -48.17(15) . . . . ?
C8 C9 C10 C3 -101.83(14) . . . 2_666 ?
C4 C9 C10 C3 73.54(14) . . . 2_666 ?
C1 C2 C11 C12 -1.46(19) . . . . ?
C3 C2 C11 C12 -178.56(11) . . . . ?
C1 C2 C11 C10 175.02(11) . . . . ?
C3 C2 C11 C10 -2.08(17) . . . . ?
C9 C10 C11 C12 -136.19(12) . . . . ?
C3 C10 C11 C12 101.75(14) 2_666 . . . ?
C9 C10 C11 C2 47.41(14) . . . . ?
C3 C10 C11 C2 -74.65(14) 2_666 . . . ?
C2 C11 C12 C13 0.89(19) . . . . ?
C10 C11 C12 C13 -175.36(12) . . . . ?
C11 C12 C13 C14 -0.1(2) . . . . ?
C12 C13 C14 C1 -0.1(2) . . . . ?
C2 C1 C14 C13 -0.44(19) . . . . ?
C15 C1 C14 C13 178.26(12) . . . . ?
C2 C1 C15 C16 101(9) . . . . ?
C14 C1 C15 C16 -77(9) . . . . ?
C1 C15 C16 Si1 -36(10) . . . . ?
C17 Si1 C16 C15 122.2(16) . . . . ?
C19 Si1 C16 C15 -118.3(16) . . . . ?
C18 Si1 C16 C15 2.2(17) . . . . ?
C6 C5 C20 C21 91.0(12) . . . . ?
C4 C5 C20 C21 -82.5(13) . . . . ?
C5 C20 C21 Si2 -4(2) . . . . ?
C22 Si2 C21 C20 75.0(12) . . . . ?
C24 Si2 C21 C20 -43.6(12) . . . . ?
C23 Si2 C21 C20 -164.2(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.945
_diffrn_reflns_theta_full        72.42
_diffrn_measured_fraction_theta_full 0.945
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.046
_database_code_depnum_ccdc_archive 'CCDC 994033'
#######################################################################
#
#                 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_compound_anti-19

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
  
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H32 Cl4 Si2'
_chemical_formula_sum            'C38 H32 Cl4 Si2'
_chemical_formula_weight         686.62

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'
Cl Cl 0.1484 0.1585 '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           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   7.5761(6)
_cell_length_b                   10.0339(8)
_cell_length_c                   12.7454(8)
_cell_angle_alpha                110.973(5)
_cell_angle_beta                 99.303(5)
_cell_angle_gamma                101.673(4)
_cell_volume                     856.46(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    31114
_cell_measurement_theta_min      2.910
_cell_measurement_theta_max      25.028

_exptl_crystal_description       fragment
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             356
_exptl_absorpt_coefficient_mu    0.442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8787
_exptl_absorpt_correction_T_max  0.9613
_exptl_absorpt_process_details   
'Denzo and Scalepack (Otwinowski & Minor, 1997)'

_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  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11464
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2930
_reflns_number_gt                2605
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect, Bruker AXS, 2004'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'



_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)+(0.0452P)²+0.4940P] 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         2930
_refine_ls_number_parameters     202
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0915
_refine_ls_wR_factor_gt          0.0876
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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
Cl1 Cl 0.29180(7) 0.93647(5) 0.74900(4) 0.02935(15) Uani 1 1 d . . .
Cl2 Cl 0.44597(7) 0.47643(6) 0.73500(4) 0.03123(15) Uani 1 1 d . . .
Si1 Si -0.12136(7) 0.23897(6) -0.02667(5) 0.02693(16) Uani 1 1 d . . .
C1 C 0.2154(2) 0.8495(2) 0.59765(16) 0.0222(4) Uani 1 1 d . . .
C2 C 0.1613(2) 0.6950(2) 0.54179(16) 0.0205(4) Uani 1 1 d . . .
C3 C 0.1744(2) 0.5946(2) 0.60560(16) 0.0205(4) Uani 1 1 d . . .
H3 H 0.2719 0.6530 0.6807 0.025 Uiso 1 1 calc R . .
C4 C 0.2383(2) 0.4655(2) 0.53480(16) 0.0209(4) Uani 1 1 d . . .
C5 C 0.3622(2) 0.4053(2) 0.58451(16) 0.0230(4) Uani 1 1 d . . .
C6 C 0.4181(2) 0.2875(2) 0.51729(17) 0.0258(4) Uani 1 1 d . . .
H6 H 0.5029 0.2488 0.5529 0.031 Uiso 1 1 calc R . .
C7 C 0.3502(3) 0.2263(2) 0.39779(18) 0.0265(4) Uani 1 1 d . . .
H7 H 0.3893 0.1459 0.3511 0.032 Uiso 1 1 calc R . .
C8 C 0.2247(2) 0.2819(2) 0.34570(17) 0.0236(4) Uani 1 1 d . . .
H8 H 0.1772 0.2391 0.2636 0.028 Uiso 1 1 calc R . .
C9 C 0.1691(2) 0.4001(2) 0.41403(16) 0.0208(4) Uani 1 1 d . . .
C10 C 0.0225(2) 0.4615(2) 0.36381(16) 0.0206(4) Uani 1 1 d . . .
C11 C 0.0925(2) 0.6309(2) 0.42088(16) 0.0216(4) Uani 1 1 d . . .
C12 C 0.0827(3) 0.7191(2) 0.35887(17) 0.0247(4) Uani 1 1 d . . .
H12 H 0.0351 0.6743 0.2768 0.030 Uiso 1 1 calc R . .
C13 C 0.1425(3) 0.8731(2) 0.41674(18) 0.0288(4) Uani 1 1 d . . .
H13 H 0.1382 0.9332 0.3738 0.035 Uiso 1 1 calc R . .
C14 C 0.2082(3) 0.9394(2) 0.53641(18) 0.0269(4) Uani 1 1 d . . .
H14 H 0.2477 1.0447 0.5762 0.032 Uiso 1 1 calc R . .
C15 C -0.0170(2) 0.4033(2) 0.23633(17) 0.0234(4) Uani 1 1 d . . .
C16 C -0.0558(3) 0.3492(2) 0.13132(17) 0.0267(4) Uani 1 1 d . . .
C17 C -0.2877(3) 0.3099(3) -0.1009(2) 0.0372(5) Uani 1 1 d . . .
H17A H -0.3919 0.3162 -0.0644 0.056 Uiso 1 1 calc R . .
H17B H -0.3352 0.2420 -0.1832 0.056 Uiso 1 1 calc R . .
H17C H -0.2238 0.4089 -0.0943 0.056 Uiso 1 1 calc R . .
C18 C 0.0960(3) 0.2488(3) -0.07785(19) 0.0360(5) Uani 1 1 d . . .
H18A H 0.1419 0.3470 -0.0784 0.054 Uiso 1 1 calc R . .
H18B H 0.0694 0.1719 -0.1566 0.054 Uiso 1 1 calc R . .
H18C H 0.1910 0.2326 -0.0254 0.054 Uiso 1 1 calc R . .
C19 C -0.2368(3) 0.0451(2) -0.04761(19) 0.0366(5) Uani 1 1 d . . .
H19A H -0.1535 0.0126 -0.0009 0.055 Uiso 1 1 calc R . .
H19B H -0.2643 -0.0214 -0.1299 0.055 Uiso 1 1 calc R . .
H19C H -0.3531 0.0424 -0.0231 0.055 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
Cl1 C1 1.7456(19) . ?
Cl2 C5 1.7419(19) . ?
Si1 C16 1.840(2) . ?
Si1 C17 1.857(2) . ?
Si1 C18 1.864(2) . ?
Si1 C19 1.866(2) . ?
C1 C14 1.391(3) . ?
C1 C2 1.391(3) . ?
C2 C11 1.398(3) . ?
C2 C3 1.512(2) . ?
C3 C4 1.512(3) . ?
C3 C10 1.643(2) 2_566 ?
C3 H3 1.0000 . ?
C4 C9 1.397(3) . ?
C4 C5 1.399(3) . ?
C5 C6 1.380(3) . ?
C6 C7 1.382(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.390(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.387(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.534(2) . ?
C10 C15 1.471(3) . ?
C10 C11 1.525(3) . ?
C10 C3 1.643(2) 2_566 ?
C11 C12 1.387(3) . ?
C12 C13 1.388(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.209(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C16 Si1 C17 110.31(10) . . ?
C16 Si1 C18 108.03(9) . . ?
C17 Si1 C18 111.73(10) . . ?
C16 Si1 C19 105.50(9) . . ?
C17 Si1 C19 109.88(10) . . ?
C18 Si1 C19 111.20(10) . . ?
C14 C1 C2 121.92(18) . . ?
C14 C1 Cl1 117.86(15) . . ?
C2 C1 Cl1 120.21(14) . . ?
C1 C2 C11 117.89(16) . . ?
C1 C2 C3 123.11(17) . . ?
C11 C2 C3 119.00(16) . . ?
C4 C3 C2 109.08(14) . . ?
C4 C3 C10 111.96(14) . 2_566 ?
C2 C3 C10 112.17(14) . 2_566 ?
C4 C3 H3 107.8 . . ?
C2 C3 H3 107.8 . . ?
C10 C3 H3 107.8 2_566 . ?
C9 C4 C5 117.64(17) . . ?
C9 C4 C3 119.21(16) . . ?
C5 C4 C3 123.14(17) . . ?
C6 C5 C4 121.68(18) . . ?
C6 C5 Cl2 118.30(14) . . ?
C4 C5 Cl2 120.00(15) . . ?
C5 C6 C7 119.61(17) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C6 C7 C8 120.20(18) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C9 C8 C7 119.74(18) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C4 121.12(17) . . ?
C8 C9 C10 122.81(17) . . ?
C4 C9 C10 116.00(16) . . ?
C15 C10 C11 112.34(15) . . ?
C15 C10 C9 111.33(15) . . ?
C11 C10 C9 108.01(14) . . ?
C15 C10 C3 106.54(14) . 2_566 ?
C11 C10 C3 109.60(14) . 2_566 ?
C9 C10 C3 108.99(13) . 2_566 ?
C12 C11 C2 120.77(18) . . ?
C12 C11 C10 122.88(17) . . ?
C2 C11 C10 116.29(15) . . ?
C11 C12 C13 120.00(18) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 120.44(18) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C1 118.94(18) . . ?
C13 C14 H14 120.5 . . ?
C1 C14 H14 120.5 . . ?
C16 C15 C10 176.65(19) . . ?
C15 C16 Si1 171.19(17) . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.053


#===END

_database_code_depnum_ccdc_archive 'CCDC 994034'
