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

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#                                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.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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data_cu_mh107_0m

_audit_creation_method           SHELXLTL
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H50 S Si2'
_chemical_formula_weight         619.04

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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.3989(9)
_cell_length_b                   12.4017(10)
_cell_length_c                   17.7936(19)
_cell_angle_alpha                88.626(6)
_cell_angle_beta                 88.890(8)
_cell_angle_gamma                81.912(6)
_cell_volume                     1834.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9954
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      67.69

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             668
_exptl_absorpt_coefficient_mu    1.585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6927
_exptl_absorpt_correction_T_max  0.9690
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22289
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.48
_diffrn_reflns_theta_max         67.69
_reflns_number_total             6439
_reflns_number_gt                5311
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of 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)+(0.0549P)²+0.8088P] 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         6439
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.1071
_refine_ls_wR_factor_gt          0.0997
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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 1.21995(6) 0.69088(4) 0.41683(3) 0.02046(14) Uani 1 1 d . . .
Si2 Si 0.57949(6) 0.07890(4) 0.22057(3) 0.01666(13) Uani 1 1 d . . .
S1 S 0.85140(6) 0.47230(4) 0.20606(2) 0.02094(13) Uani 1 1 d . . .
C1 C 0.9152(2) 0.59073(14) 0.16807(10) 0.0180(4) Uani 1 1 d . . .
C2 C 0.9924(2) 0.67148(14) 0.19457(10) 0.0184(4) Uani 1 1 d . . .
C3 C 1.0159(2) 0.74493(14) 0.12958(10) 0.0175(4) Uani 1 1 d . . .
C4 C 1.0929(2) 0.83617(14) 0.12538(11) 0.0199(4) Uani 1 1 d . . .
H4A H 1.1355 0.8636 0.1689 0.024 Uiso 1 1 calc R . .
C5 C 1.1062(2) 0.88681(14) 0.05517(11) 0.0210(4) Uani 1 1 d . . .
H5A H 1.1591 0.9496 0.0509 0.025 Uiso 1 1 calc R . .
C6 C 1.0439(2) 0.84756(14) -0.00840(11) 0.0208(4) Uani 1 1 d . . .
H6A H 1.0556 0.8834 -0.0555 0.025 Uiso 1 1 calc R . .
C7 C 0.9641(2) 0.75621(14) -0.00456(10) 0.0180(4) Uani 1 1 d . . .
H7A H 0.9205 0.7299 -0.0483 0.022 Uiso 1 1 calc R . .
C8 C 0.9503(2) 0.70502(14) 0.06482(10) 0.0158(4) Uani 1 1 d . . .
C9 C 0.8838(2) 0.60636(14) 0.08823(10) 0.0164(4) Uani 1 1 d . . .
C10 C 0.8080(2) 0.52656(14) 0.06025(10) 0.0163(4) Uani 1 1 d . . .
C11 C 0.7410(2) 0.49273(14) -0.00906(10) 0.0160(4) Uani 1 1 d . . .
C12 C 0.7325(2) 0.53690(14) -0.08127(10) 0.0186(4) Uani 1 1 d . . .
H12A H 0.7778 0.6013 -0.0933 0.022 Uiso 1 1 calc R . .
C13 C 0.6558(2) 0.48488(15) -0.13623(10) 0.0208(4) Uani 1 1 d . . .
H13A H 0.6488 0.5144 -0.1860 0.025 Uiso 1 1 calc R . .
C14 C 0.5899(2) 0.39089(14) -0.11889(11) 0.0212(4) Uani 1 1 d . . .
H14A H 0.5384 0.3567 -0.1570 0.025 Uiso 1 1 calc R . .
C15 C 0.5982(2) 0.34549(14) -0.04612(11) 0.0197(4) Uani 1 1 d . . .
H15A H 0.5526 0.2811 -0.0344 0.024 Uiso 1 1 calc R . .
C16 C 0.6740(2) 0.39629(14) 0.00816(10) 0.0176(4) Uani 1 1 d . . .
C17 C 0.7011(2) 0.36752(14) 0.08873(10) 0.0179(4) Uani 1 1 d . . .
C18 C 0.7802(2) 0.44553(14) 0.11781(10) 0.0185(4) Uani 1 1 d . . .
C19 C 1.0521(2) 0.68382(14) 0.26723(11) 0.0204(4) Uani 1 1 d . . .
C20 C 1.1111(2) 0.69461(15) 0.32789(11) 0.0234(4) Uani 1 1 d . . .
C21 C 1.3122(2) 0.82059(15) 0.42227(11) 0.0249(4) Uani 1 1 d . . .
H21A H 1.3774 0.8249 0.3750 0.030 Uiso 1 1 calc R . .
C22 C 1.1912(3) 0.92485(17) 0.42305(15) 0.0404(6) Uani 1 1 d . . .
H22A H 1.2488 0.9880 0.4259 0.061 Uiso 1 1 calc R . .
H22B H 1.1189 0.9230 0.4668 0.061 Uiso 1 1 calc R . .
H22C H 1.1283 0.9304 0.3769 0.061 Uiso 1 1 calc R . .
C23 C 1.4311(3) 0.81723(18) 0.48677(12) 0.0339(5) Uani 1 1 d . . .
H23A H 1.4758 0.8861 0.4873 0.051 Uiso 1 1 calc R . .
H23B H 1.5184 0.7569 0.4796 0.051 Uiso 1 1 calc R . .
H23C H 1.3753 0.8066 0.5347 0.051 Uiso 1 1 calc R . .
C24 C 1.3879(3) 0.57248(16) 0.40933(11) 0.0273(5) Uani 1 1 d . . .
H24A H 1.4500 0.5685 0.4569 0.033 Uiso 1 1 calc R . .
C25 C 1.5043(3) 0.5900(2) 0.34440(13) 0.0403(6) Uani 1 1 d . . .
H25A H 1.5897 0.5275 0.3420 0.060 Uiso 1 1 calc R . .
H25B H 1.5520 0.6564 0.3526 0.060 Uiso 1 1 calc R . .
H25C H 1.4459 0.5974 0.2970 0.060 Uiso 1 1 calc R . .
C26 C 1.3227(3) 0.46399(18) 0.40209(15) 0.0435(6) Uani 1 1 d . . .
H26A H 1.4127 0.4047 0.3983 0.065 Uiso 1 1 calc R . .
H26B H 1.2574 0.4664 0.3569 0.065 Uiso 1 1 calc R . .
H26C H 1.2563 0.4514 0.4464 0.065 Uiso 1 1 calc R . .
C27 C 1.0711(3) 0.66457(16) 0.49362(11) 0.0274(5) Uani 1 1 d . . .
H27A H 1.0272 0.5974 0.4789 0.033 Uiso 1 1 calc R . .
C28 C 1.1472(3) 0.6377(2) 0.57041(13) 0.0482(7) Uani 1 1 d . . .
H28A H 1.0635 0.6251 0.6074 0.072 Uiso 1 1 calc R . .
H28B H 1.2003 0.6988 0.5861 0.072 Uiso 1 1 calc R . .
H28C H 1.2267 0.5721 0.5669 0.072 Uiso 1 1 calc R . .
C29 C 0.9252(3) 0.7536(2) 0.49988(15) 0.0448(6) Uani 1 1 d . . .
H29A H 0.8537 0.7344 0.5407 0.067 Uiso 1 1 calc R . .
H29B H 0.8669 0.7600 0.4524 0.067 Uiso 1 1 calc R . .
H29C H 0.9616 0.8233 0.5105 0.067 Uiso 1 1 calc R . .
C30 C 0.6550(2) 0.27565(14) 0.12787(10) 0.0185(4) Uani 1 1 d . . .
C31 C 0.6211(2) 0.19745(15) 0.16316(10) 0.0205(4) Uani 1 1 d . . .
C32 C 0.7015(2) 0.08166(16) 0.30778(11) 0.0245(4) Uani 1 1 d . . .
H32A H 0.6535 0.1472 0.3363 0.029 Uiso 1 1 calc R . .
C33 C 0.8778(3) 0.0950(2) 0.29027(14) 0.0385(6) Uani 1 1 d . . .
H33A H 0.9360 0.0960 0.3374 0.058 Uiso 1 1 calc R . .
H33B H 0.8819 0.1636 0.2622 0.058 Uiso 1 1 calc R . .
H33C H 0.9279 0.0340 0.2600 0.058 Uiso 1 1 calc R . .
C34 C 0.6933(3) -0.01774(18) 0.35995(12) 0.0381(6) Uani 1 1 d . . .
H34A H 0.7588 -0.0122 0.4043 0.057 Uiso 1 1 calc R . .
H34B H 0.7345 -0.0843 0.3331 0.057 Uiso 1 1 calc R . .
H34C H 0.5814 -0.0203 0.3757 0.057 Uiso 1 1 calc R . .
C35 C 0.3567(2) 0.10086(15) 0.24271(11) 0.0223(4) Uani 1 1 d . . .
H35A H 0.3288 0.0333 0.2684 0.027 Uiso 1 1 calc R . .
C36 C 0.3104(3) 0.19614(19) 0.29606(14) 0.0387(6) Uani 1 1 d . . .
H36A H 0.1943 0.2051 0.3062 0.058 Uiso 1 1 calc R . .
H36B H 0.3395 0.2632 0.2727 0.058 Uiso 1 1 calc R . .
H36C H 0.3680 0.1810 0.3434 0.058 Uiso 1 1 calc R . .
C37 C 0.2591(3) 0.11930(19) 0.17078(12) 0.0342(5) Uani 1 1 d . . .
H37A H 0.1441 0.1305 0.1837 0.051 Uiso 1 1 calc R . .
H37B H 0.2833 0.0555 0.1390 0.051 Uiso 1 1 calc R . .
H37C H 0.2872 0.1838 0.1435 0.051 Uiso 1 1 calc R . .
C38 C 0.6482(2) -0.04837(15) 0.16576(11) 0.0230(4) Uani 1 1 d . . .
H38A H 0.7673 -0.0648 0.1721 0.028 Uiso 1 1 calc R . .
C39 C 0.6198(3) -0.03530(18) 0.08105(12) 0.0342(5) Uani 1 1 d . . .
H39A H 0.6581 -0.1042 0.0565 0.051 Uiso 1 1 calc R . .
H39B H 0.6785 0.0219 0.0603 0.051 Uiso 1 1 calc R . .
H39C H 0.5046 -0.0152 0.0721 0.051 Uiso 1 1 calc R . .
C40 C 0.5775(3) -0.14897(16) 0.19572(13) 0.0316(5) Uani 1 1 d . . .
H40A H 0.6177 -0.2118 0.1649 0.047 Uiso 1 1 calc R . .
H40B H 0.4599 -0.1350 0.1934 0.047 Uiso 1 1 calc R . .
H40C H 0.6099 -0.1643 0.2479 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 C20 1.839(2) . ?
Si1 C21 1.886(2) . ?
Si1 C27 1.888(2) . ?
Si1 C24 1.893(2) . ?
Si2 C31 1.8400(18) . ?
Si2 C32 1.880(2) . ?
Si2 C35 1.887(2) . ?
Si2 C38 1.890(2) . ?
S1 C18 1.7465(19) . ?
S1 C1 1.7496(17) . ?
C1 C2 1.365(3) . ?
C1 C9 1.453(2) . ?
C2 C19 1.415(3) . ?
C2 C3 1.482(2) . ?
C3 C4 1.380(3) . ?
C3 C8 1.416(3) . ?
C4 C5 1.394(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.382(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.395(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.385(2) . ?
C7 H7A 0.9500 . ?
C8 C9 1.463(2) . ?
C9 C10 1.359(3) . ?
C10 C18 1.456(2) . ?
C10 C11 1.460(3) . ?
C11 C12 1.384(2) . ?
C11 C16 1.417(2) . ?
C12 C13 1.400(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.385(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.399(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.379(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.483(2) . ?
C17 C18 1.365(3) . ?
C17 C30 1.417(2) . ?
C19 C20 1.215(3) . ?
C21 C22 1.528(3) . ?
C21 C23 1.532(3) . ?
C21 H21A 1.0000 . ?
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 C25 1.530(3) . ?
C24 C26 1.531(3) . ?
C24 H24A 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.529(3) . ?
C27 C29 1.534(3) . ?
C27 H27A 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.207(3) . ?
C32 C34 1.534(3) . ?
C32 C33 1.538(3) . ?
C32 H32A 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.529(3) . ?
C35 C36 1.536(3) . ?
C35 H35A 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.532(3) . ?
C38 C40 1.535(3) . ?
C38 H38A 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
C20 Si1 C21 108.04(8) . . ?
C20 Si1 C27 106.29(9) . . ?
C21 Si1 C27 116.86(9) . . ?
C20 Si1 C24 105.55(9) . . ?
C21 Si1 C24 108.47(9) . . ?
C27 Si1 C24 110.99(9) . . ?
C31 Si2 C32 105.41(9) . . ?
C31 Si2 C35 106.44(9) . . ?
C32 Si2 C35 111.57(9) . . ?
C31 Si2 C38 108.34(8) . . ?
C32 Si2 C38 110.82(9) . . ?
C35 Si2 C38 113.77(9) . . ?
C18 S1 C1 89.13(9) . . ?
C2 C1 C9 111.23(15) . . ?
C2 C1 S1 135.59(15) . . ?
C9 C1 S1 113.15(14) . . ?
C1 C2 C19 129.41(16) . . ?
C1 C2 C3 106.52(16) . . ?
C19 C2 C3 123.93(16) . . ?
C4 C3 C8 121.01(16) . . ?
C4 C3 C2 129.87(17) . . ?
C8 C3 C2 109.06(15) . . ?
C3 C4 C5 117.90(18) . . ?
C3 C4 H4A 121.0 . . ?
C5 C4 H4A 121.0 . . ?
C6 C5 C4 121.35(17) . . ?
C6 C5 H5A 119.3 . . ?
C4 C5 H5A 119.3 . . ?
C5 C6 C7 121.17(17) . . ?
C5 C6 H6A 119.4 . . ?
C7 C6 H6A 119.4 . . ?
C8 C7 C6 118.06(18) . . ?
C8 C7 H7A 121.0 . . ?
C6 C7 H7A 121.0 . . ?
C7 C8 C3 120.50(16) . . ?
C7 C8 C9 132.48(17) . . ?
C3 C8 C9 106.94(15) . . ?
C10 C9 C1 112.45(15) . . ?
C10 C9 C8 141.30(17) . . ?
C1 C9 C8 106.24(15) . . ?
C9 C10 C18 111.76(16) . . ?
C9 C10 C11 141.78(16) . . ?
C18 C10 C11 106.46(15) . . ?
C12 C11 C16 120.18(17) . . ?
C12 C11 C10 132.62(16) . . ?
C16 C11 C10 107.19(15) . . ?
C11 C12 C13 118.71(17) . . ?
C11 C12 H12A 120.6 . . ?
C13 C12 H12A 120.6 . . ?
C14 C13 C12 120.78(17) . . ?
C14 C13 H13A 119.6 . . ?
C12 C13 H13A 119.6 . . ?
C13 C14 C15 120.95(18) . . ?
C13 C14 H14A 119.5 . . ?
C15 C14 H14A 119.5 . . ?
C16 C15 C14 118.48(17) . . ?
C16 C15 H15A 120.8 . . ?
C14 C15 H15A 120.8 . . ?
C15 C16 C11 120.90(16) . . ?
C15 C16 C17 130.52(16) . . ?
C11 C16 C17 108.58(16) . . ?
C18 C17 C30 126.50(17) . . ?
C18 C17 C16 107.10(15) . . ?
C30 C17 C16 126.39(17) . . ?
C17 C18 C10 110.65(16) . . ?
C17 C18 S1 135.84(14) . . ?
C10 C18 S1 113.50(14) . . ?
C20 C19 C2 176.6(2) . . ?
C19 C20 Si1 171.18(17) . . ?
C22 C21 C23 111.34(18) . . ?
C22 C21 Si1 114.77(15) . . ?
C23 C21 Si1 112.43(13) . . ?
C22 C21 H21A 105.8 . . ?
C23 C21 H21A 105.8 . . ?
Si1 C21 H21A 105.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C26 110.88(19) . . ?
C25 C24 Si1 111.49(14) . . ?
C26 C24 Si1 111.72(15) . . ?
C25 C24 H24A 107.5 . . ?
C26 C24 H24A 107.5 . . ?
Si1 C24 H24A 107.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C29 110.9(2) . . ?
C28 C27 Si1 113.87(15) . . ?
C29 C27 Si1 114.19(14) . . ?
C28 C27 H27A 105.7 . . ?
C29 C27 H27A 105.7 . . ?
Si1 C27 H27A 105.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C17 177.3(2) . . ?
C30 C31 Si2 176.62(18) . . ?
C34 C32 C33 110.18(18) . . ?
C34 C32 Si2 112.89(14) . . ?
C33 C32 Si2 112.68(14) . . ?
C34 C32 H32A 106.9 . . ?
C33 C32 H32A 106.9 . . ?
Si2 C32 H32A 106.9 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C37 C35 C36 110.21(18) . . ?
C37 C35 Si2 111.03(13) . . ?
C36 C35 Si2 111.82(14) . . ?
C37 C35 H35A 107.9 . . ?
C36 C35 H35A 107.9 . . ?
Si2 C35 H35A 107.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C40 109.21(17) . . ?
C39 C38 Si2 114.13(13) . . ?
C40 C38 Si2 113.64(14) . . ?
C39 C38 H38A 106.4 . . ?
C40 C38 H38A 106.4 . . ?
Si2 C38 H38A 106.4 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
C18 S1 C1 C2 -178.8(2) . . . . ?
C18 S1 C1 C9 -1.21(14) . . . . ?
C9 C1 C2 C19 -176.25(18) . . . . ?
S1 C1 C2 C19 1.3(3) . . . . ?
C9 C1 C2 C3 -0.5(2) . . . . ?
S1 C1 C2 C3 177.09(16) . . . . ?
C1 C2 C3 C4 -177.17(18) . . . . ?
C19 C2 C3 C4 -1.1(3) . . . . ?
C1 C2 C3 C8 0.1(2) . . . . ?
C19 C2 C3 C8 176.13(17) . . . . ?
C8 C3 C4 C5 -0.9(3) . . . . ?
C2 C3 C4 C5 176.03(18) . . . . ?
C3 C4 C5 C6 0.3(3) . . . . ?
C4 C5 C6 C7 0.5(3) . . . . ?
C5 C6 C7 C8 -0.6(3) . . . . ?
C6 C7 C8 C3 0.0(3) . . . . ?
C6 C7 C8 C9 -176.21(17) . . . . ?
C4 C3 C8 C7 0.8(3) . . . . ?
C2 C3 C8 C7 -176.70(16) . . . . ?
C4 C3 C8 C9 177.89(16) . . . . ?
C2 C3 C8 C9 0.36(19) . . . . ?
C2 C1 C9 C10 179.53(16) . . . . ?
S1 C1 C9 C10 1.4(2) . . . . ?
C2 C1 C9 C8 0.7(2) . . . . ?
S1 C1 C9 C8 -177.45(12) . . . . ?
C7 C8 C9 C10 -2.3(4) . . . . ?
C3 C8 C9 C10 -178.9(2) . . . . ?
C7 C8 C9 C1 175.93(19) . . . . ?
C3 C8 C9 C1 -0.64(19) . . . . ?
C1 C9 C10 C18 -0.7(2) . . . . ?
C8 C9 C10 C18 177.4(2) . . . . ?
C1 C9 C10 C11 178.3(2) . . . . ?
C8 C9 C10 C11 -3.5(4) . . . . ?
C9 C10 C11 C12 1.1(4) . . . . ?
C18 C10 C11 C12 -179.78(19) . . . . ?
C9 C10 C11 C16 -178.1(2) . . . . ?
C18 C10 C11 C16 1.00(19) . . . . ?
C16 C11 C12 C13 0.4(3) . . . . ?
C10 C11 C12 C13 -178.70(18) . . . . ?
C11 C12 C13 C14 -0.2(3) . . . . ?
C12 C13 C14 C15 0.0(3) . . . . ?
C13 C14 C15 C16 -0.2(3) . . . . ?
C14 C15 C16 C11 0.5(3) . . . . ?
C14 C15 C16 C17 -179.89(18) . . . . ?
C12 C11 C16 C15 -0.6(3) . . . . ?
C10 C11 C16 C15 178.73(16) . . . . ?
C12 C11 C16 C17 179.69(16) . . . . ?
C10 C11 C16 C17 -0.98(19) . . . . ?
C15 C16 C17 C18 -179.09(19) . . . . ?
C11 C16 C17 C18 0.6(2) . . . . ?
C15 C16 C17 C30 1.5(3) . . . . ?
C11 C16 C17 C30 -178.79(17) . . . . ?
C30 C17 C18 C10 179.43(17) . . . . ?
C16 C17 C18 C10 0.1(2) . . . . ?
C30 C17 C18 S1 -2.0(3) . . . . ?
C16 C17 C18 S1 178.65(16) . . . . ?
C9 C10 C18 C17 178.75(16) . . . . ?
C11 C10 C18 C17 -0.7(2) . . . . ?
C9 C10 C18 S1 -0.2(2) . . . . ?
C11 C10 C18 S1 -179.59(12) . . . . ?
C1 S1 C18 C17 -177.8(2) . . . . ?
C1 S1 C18 C10 0.80(14) . . . . ?
C1 C2 C19 C20 123(3) . . . . ?
C3 C2 C19 C20 -52(3) . . . . ?
C2 C19 C20 Si1 -62(4) . . . . ?
C21 Si1 C20 C19 124.4(11) . . . . ?
C27 Si1 C20 C19 -109.5(11) . . . . ?
C24 Si1 C20 C19 8.5(11) . . . . ?
C20 Si1 C21 C22 61.98(17) . . . . ?
C27 Si1 C21 C22 -57.73(18) . . . . ?
C24 Si1 C21 C22 175.94(15) . . . . ?
C20 Si1 C21 C23 -169.41(15) . . . . ?
C27 Si1 C21 C23 70.88(18) . . . . ?
C24 Si1 C21 C23 -55.45(17) . . . . ?
C20 Si1 C24 C25 62.11(17) . . . . ?
C21 Si1 C24 C25 -53.48(18) . . . . ?
C27 Si1 C24 C25 176.85(15) . . . . ?
C20 Si1 C24 C26 -62.58(17) . . . . ?
C21 Si1 C24 C26 -178.17(15) . . . . ?
C27 Si1 C24 C26 52.16(18) . . . . ?
C20 Si1 C27 C28 169.26(17) . . . . ?
C21 Si1 C27 C28 -70.10(19) . . . . ?
C24 Si1 C27 C28 54.98(19) . . . . ?
C20 Si1 C27 C29 -61.91(19) . . . . ?
C21 Si1 C27 C29 58.7(2) . . . . ?
C24 Si1 C27 C29 -176.18(17) . . . . ?
C18 C17 C30 C31 -29(4) . . . . ?
C16 C17 C30 C31 151(4) . . . . ?
C17 C30 C31 Si2 2(7) . . . . ?
C32 Si2 C31 C30 14(3) . . . . ?
C35 Si2 C31 C30 132(3) . . . . ?
C38 Si2 C31 C30 -105(3) . . . . ?
C31 Si2 C32 C34 -175.03(16) . . . . ?
C35 Si2 C32 C34 69.85(17) . . . . ?
C38 Si2 C32 C34 -58.02(18) . . . . ?
C31 Si2 C32 C33 -49.42(17) . . . . ?
C35 Si2 C32 C33 -164.54(14) . . . . ?
C38 Si2 C32 C33 67.58(16) . . . . ?
C31 Si2 C35 C37 55.11(16) . . . . ?
C32 Si2 C35 C37 169.59(14) . . . . ?
C38 Si2 C35 C37 -64.13(16) . . . . ?
C31 Si2 C35 C36 -68.44(16) . . . . ?
C32 Si2 C35 C36 46.05(17) . . . . ?
C38 Si2 C35 C36 172.32(14) . . . . ?
C31 Si2 C38 C39 -36.87(17) . . . . ?
C32 Si2 C38 C39 -152.06(15) . . . . ?
C35 Si2 C38 C39 81.27(16) . . . . ?
C31 Si2 C38 C40 -163.00(14) . . . . ?
C32 Si2 C38 C40 81.81(16) . . . . ?
C35 Si2 C38 C40 -44.85(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        67.69
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.049
_database_code_depnum_ccdc_archive 'CCDC 1000352'
#######################################################################
#
#                 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_cu_mh117_0m

_audit_creation_method           SHELXTL
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H50 S2 Si2'
_chemical_formula_weight         675.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   7.4177(10)
_cell_length_b                   14.5332(16)
_cell_length_c                   18.922(2)
_cell_angle_alpha                73.889(8)
_cell_angle_beta                 84.135(10)
_cell_angle_gamma                78.229(10)
_cell_volume                     1916.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6106
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      67.44

_exptl_crystal_description       needle
_exptl_crystal_colour            dark-blue
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             724
_exptl_absorpt_coefficient_mu    2.055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7214
_exptl_absorpt_correction_T_max  0.9601
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12023
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.43
_diffrn_reflns_theta_max         57.49
_reflns_number_total             4765
_reflns_number_gt                3677
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of 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)+(0.0620P)²+2.8783P] 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         4765
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0530
_refine_ls_wR_factor_ref         0.1356
_refine_ls_wR_factor_gt          0.1247
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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 0.53058(17) 0.76556(7) 0.36165(6) 0.0240(3) Uani 1 1 d . . .
S1 S 0.86269(14) 1.01278(6) 0.10246(5) 0.0185(3) Uani 1 1 d . . .
C1 C 1.0319(5) 0.9579(2) -0.01402(19) 0.0156(9) Uani 1 1 d . . .
C2 C 0.9973(5) 0.8733(2) 0.03404(18) 0.0161(9) Uani 1 1 d . . .
C3 C 0.9029(5) 0.8897(2) 0.10153(19) 0.0174(9) Uani 1 1 d . . .
C4 C 0.8627(5) 0.8044(2) 0.14777(19) 0.0171(9) Uani 1 1 d . . .
C5 C 0.9385(5) 0.7268(2) 0.10993(19) 0.0176(9) Uani 1 1 d . . .
C6 C 1.0174(5) 0.7692(2) 0.04040(19) 0.0165(9) Uani 1 1 d . . .
C7 C 1.0941(5) 0.7130(3) -0.0071(2) 0.0205(9) Uani 1 1 d . . .
H7A H 1.1470 0.7414 -0.0539 0.025 Uiso 1 1 calc R . .
C8 C 1.0914(6) 0.6135(3) 0.0159(2) 0.0227(10) Uani 1 1 d . . .
H8A H 1.1425 0.5736 -0.0161 0.027 Uiso 1 1 calc R . .
C9 C 1.0155(5) 0.5717(3) 0.0844(2) 0.0226(10) Uani 1 1 d . . .
H9A H 1.0174 0.5035 0.0991 0.027 Uiso 1 1 calc R . .
C10 C 0.9368(5) 0.6280(3) 0.1321(2) 0.0200(9) Uani 1 1 d . . .
H10A H 0.8833 0.5993 0.1788 0.024 Uiso 1 1 calc R . .
C11 C 0.7631(6) 0.7898(2) 0.2170(2) 0.0199(9) Uani 1 1 d . . .
C12 C 0.6746(6) 0.7761(3) 0.2755(2) 0.0231(10) Uani 1 1 d . . .
C13 C 0.5190(6) 0.8834(3) 0.3877(2) 0.0354(12) Uani 1 1 d . . .
H13A H 0.4723 0.9364 0.3437 0.042 Uiso 1 1 calc R . .
C14 C 0.3737(7) 0.8945(3) 0.4505(2) 0.0443(13) Uani 1 1 d . . .
H14A H 0.3722 0.9562 0.4623 0.066 Uiso 1 1 calc R . .
H14B H 0.4046 0.8402 0.4942 0.066 Uiso 1 1 calc R . .
H14C H 0.2519 0.8940 0.4350 0.066 Uiso 1 1 calc R . .
C15 C 0.7019(7) 0.9036(4) 0.4009(3) 0.0535(15) Uani 1 1 d . . .
H15A H 0.6831 0.9656 0.4140 0.080 Uiso 1 1 calc R . .
H15B H 0.7819 0.9072 0.3560 0.080 Uiso 1 1 calc R . .
H15C H 0.7600 0.8510 0.4412 0.080 Uiso 1 1 calc R . .
C16 C 0.2923(6) 0.7545(3) 0.3423(2) 0.0327(11) Uani 1 1 d . . .
H16A H 0.2154 0.7493 0.3893 0.039 Uiso 1 1 calc R . .
C17 C 0.2979(7) 0.6602(3) 0.3181(2) 0.0452(14) Uani 1 1 d . . .
H17A H 0.1729 0.6561 0.3084 0.068 Uiso 1 1 calc R . .
H17B H 0.3469 0.6034 0.3574 0.068 Uiso 1 1 calc R . .
H17C H 0.3774 0.6617 0.2733 0.068 Uiso 1 1 calc R . .
C18 C 0.1986(6) 0.8445(3) 0.2849(2) 0.0394(12) Uani 1 1 d . . .
H18A H 0.0758 0.8355 0.2766 0.059 Uiso 1 1 calc R . .
H18B H 0.2732 0.8528 0.2385 0.059 Uiso 1 1 calc R . .
H18C H 0.1871 0.9025 0.3030 0.059 Uiso 1 1 calc R . .
C19 C 0.6363(7) 0.6506(3) 0.4306(2) 0.0371(12) Uani 1 1 d . . .
H19A H 0.6357 0.5961 0.4080 0.045 Uiso 1 1 calc R . .
C20 C 0.8388(7) 0.6452(4) 0.4448(3) 0.0590(15) Uani 1 1 d . . .
H20A H 0.8832 0.5838 0.4809 0.089 Uiso 1 1 calc R . .
H20B H 0.8493 0.7000 0.4638 0.089 Uiso 1 1 calc R . .
H20C H 0.9133 0.6483 0.3986 0.089 Uiso 1 1 calc R . .
C21 C 0.5216(8) 0.6279(3) 0.5035(2) 0.0525(15) Uani 1 1 d . . .
H21A H 0.5836 0.5678 0.5367 0.079 Uiso 1 1 calc R . .
H21B H 0.3993 0.6197 0.4939 0.079 Uiso 1 1 calc R . .
H21C H 0.5087 0.6818 0.5264 0.079 Uiso 1 1 calc R . .
Si1' Si 0.98046(16) 0.73675(7) 0.72303(5) 0.0218(3) Uani 1 1 d . . .
S1' S 0.62711(14) 1.00337(6) 0.89347(5) 0.0188(3) Uani 1 1 d . . .
C1' C 0.4753(5) 0.9596(3) 1.02957(19) 0.0173(9) Uani 1 1 d . . .
C2' C 0.5197(5) 0.8734(3) 1.01160(19) 0.0174(9) Uani 1 1 d . . .
C3' C 0.6072(5) 0.8826(3) 0.93873(19) 0.0195(9) Uani 1 1 d . . .
C4' C 0.6536(5) 0.7942(3) 0.9226(2) 0.0185(9) Uani 1 1 d . . .
C5' C 0.5918(5) 0.7219(3) 0.98791(19) 0.0183(9) Uani 1 1 d . . .
C6' C 0.5110(5) 0.7697(2) 1.04232(19) 0.0179(9) Uani 1 1 d . . .
C7' C 0.4433(5) 0.7178(3) 1.1089(2) 0.0214(10) Uani 1 1 d . . .
H7'A H 0.3881 0.7498 1.1453 0.026 Uiso 1 1 calc R . .
C8' C 0.4575(6) 0.6175(3) 1.1217(2) 0.0230(10) Uani 1 1 d . . .
H8'A H 0.4122 0.5808 1.1674 0.028 Uiso 1 1 calc R . .
C9' C 0.5369(6) 0.5707(3) 1.0685(2) 0.0235(10) Uani 1 1 d . . .
H9'A H 0.5450 0.5023 1.0781 0.028 Uiso 1 1 calc R . .
C10' C 0.6050(6) 0.6224(3) 1.0010(2) 0.0234(10) Uani 1 1 d . . .
H10B H 0.6594 0.5899 0.9647 0.028 Uiso 1 1 calc R . .
C11' C 0.7485(6) 0.7725(3) 0.8592(2) 0.0207(10) Uani 1 1 d . . .
C12' C 0.8350(6) 0.7533(3) 0.8054(2) 0.0229(10) Uani 1 1 d . . .
C13' C 1.2164(6) 0.7566(3) 0.7366(2) 0.0289(10) Uani 1 1 d . . .
H13B H 1.2925 0.7562 0.6899 0.035 Uiso 1 1 calc R . .
C14' C 1.3145(6) 0.6752(3) 0.7988(2) 0.0401(12) Uani 1 1 d . . .
H14D H 1.4362 0.6883 0.8039 0.060 Uiso 1 1 calc R . .
H14E H 1.3288 0.6125 0.7869 0.060 Uiso 1 1 calc R . .
H14F H 1.2409 0.6728 0.8451 0.060 Uiso 1 1 calc R . .
C15' C 1.2054(7) 0.8567(3) 0.7515(3) 0.0426(13) Uani 1 1 d . . .
H15D H 1.3295 0.8653 0.7584 0.064 Uiso 1 1 calc R . .
H15E H 1.1273 0.8600 0.7961 0.064 Uiso 1 1 calc R . .
H15F H 1.1525 0.9083 0.7095 0.064 Uiso 1 1 calc R . .
C16' C 0.8714(6) 0.8354(3) 0.6434(2) 0.0313(11) Uani 1 1 d . . .
H16B H 0.8472 0.8966 0.6600 0.038 Uiso 1 1 calc R . .
C17' C 0.6819(6) 0.8210(3) 0.6276(2) 0.0404(12) Uani 1 1 d . . .
H17D H 0.6316 0.8741 0.5859 0.061 Uiso 1 1 calc R . .
H17E H 0.5983 0.8213 0.6711 0.061 Uiso 1 1 calc R . .
H17F H 0.6945 0.7586 0.6155 0.061 Uiso 1 1 calc R . .
C18' C 0.9971(7) 0.8553(3) 0.5747(2) 0.0438(13) Uani 1 1 d . . .
H18D H 0.9313 0.9071 0.5359 0.066 Uiso 1 1 calc R . .
H18E H 1.0349 0.7959 0.5579 0.066 Uiso 1 1 calc R . .
H18F H 1.1065 0.8758 0.5859 0.066 Uiso 1 1 calc R . .
C19' C 0.9951(6) 0.6072(3) 0.7191(2) 0.0271(10) Uani 1 1 d . . .
H19B H 1.0599 0.5657 0.7641 0.032 Uiso 1 1 calc R . .
C20' C 0.8108(7) 0.5735(3) 0.7243(3) 0.0411(12) Uani 1 1 d . . .
H20D H 0.8330 0.5057 0.7218 0.062 Uiso 1 1 calc R . .
H20E H 0.7360 0.6148 0.6834 0.062 Uiso 1 1 calc R . .
H20F H 0.7452 0.5785 0.7712 0.062 Uiso 1 1 calc R . .
C21' C 1.1180(8) 0.5826(3) 0.6535(3) 0.0518(15) Uani 1 1 d . . .
H21D H 1.1203 0.5147 0.6543 0.078 Uiso 1 1 calc R . .
H21E H 1.2435 0.5919 0.6573 0.078 Uiso 1 1 calc R . .
H21F H 1.0681 0.6257 0.6073 0.078 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 C12 1.842(4) . ?
Si1 C16 1.888(4) . ?
Si1 C19 1.891(4) . ?
Si1 C13 1.894(4) . ?
S1 C1 1.751(4) 2_775 ?
S1 C3 1.758(3) . ?
C1 C2 1.366(5) . ?
C1 C1 1.440(7) 2_775 ?
C1 S1 1.751(4) 2_775 ?
C2 C3 1.447(5) . ?
C2 C6 1.462(5) . ?
C3 C4 1.373(5) . ?
C4 C11 1.422(5) . ?
C4 C5 1.486(5) . ?
C5 C10 1.382(5) . ?
C5 C6 1.412(5) . ?
C6 C7 1.382(5) . ?
C7 C8 1.393(5) . ?
C7 H7A 0.9500 . ?
C8 C9 1.387(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.390(5) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 C12 1.215(5) . ?
C13 C15 1.504(6) . ?
C13 C14 1.540(6) . ?
C13 H13A 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.539(6) . ?
C16 C17 1.551(6) . ?
C16 H16A 1.0000 . ?
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 C21 1.534(6) . ?
C19 C20 1.535(7) . ?
C19 H19A 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
Si1' C12' 1.846(5) . ?
Si1' C13' 1.885(4) . ?
Si1' C19' 1.885(4) . ?
Si1' C16' 1.886(4) . ?
S1' C1' 1.740(4) 2_677 ?
S1' C3' 1.755(3) . ?
C1' C2' 1.357(5) . ?
C1' C1' 1.458(7) 2_677 ?
C1' S1' 1.740(4) 2_677 ?
C2' C3' 1.446(5) . ?
C2' C6' 1.469(5) . ?
C3' C4' 1.371(5) . ?
C4' C11' 1.408(6) . ?
C4' C5' 1.485(5) . ?
C5' C10' 1.382(5) . ?
C5' C6' 1.416(5) . ?
C6' C7' 1.381(5) . ?
C7' C8' 1.393(5) . ?
C7' H7'A 0.9500 . ?
C8' C9' 1.385(5) . ?
C8' H8'A 0.9500 . ?
C9' C10' 1.393(5) . ?
C9' H9'A 0.9500 . ?
C10' H10B 0.9500 . ?
C11' C12' 1.215(5) . ?
C13' C14' 1.537(6) . ?
C13' C15' 1.542(5) . ?
C13' H13B 1.0000 . ?
C14' H14D 0.9800 . ?
C14' H14E 0.9800 . ?
C14' H14F 0.9800 . ?
C15' H15D 0.9800 . ?
C15' H15E 0.9800 . ?
C15' H15F 0.9800 . ?
C16' C18' 1.515(6) . ?
C16' C17' 1.533(6) . ?
C16' H16B 1.0000 . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C17' H17F 0.9800 . ?
C18' H18D 0.9800 . ?
C18' H18E 0.9800 . ?
C18' H18F 0.9800 . ?
C19' C20' 1.529(6) . ?
C19' C21' 1.542(6) . ?
C19' H19B 1.0000 . ?
C20' H20D 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20F 0.9800 . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9800 . ?
C21' H21F 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
C12 Si1 C16 108.33(18) . . ?
C12 Si1 C19 107.76(19) . . ?
C16 Si1 C19 109.17(19) . . ?
C12 Si1 C13 105.77(17) . . ?
C16 Si1 C13 109.6(2) . . ?
C19 Si1 C13 115.9(2) . . ?
C1 S1 C3 89.67(17) 2_775 . ?
C2 C1 C1 113.2(4) . 2_775 ?
C2 C1 S1 134.3(3) . 2_775 ?
C1 C1 S1 112.5(3) 2_775 2_775 ?
C1 C2 C3 111.9(3) . . ?
C1 C2 C6 141.5(4) . . ?
C3 C2 C6 106.6(3) . . ?
C4 C3 C2 111.0(3) . . ?
C4 C3 S1 136.3(3) . . ?
C2 C3 S1 112.7(2) . . ?
C3 C4 C11 128.7(3) . . ?
C3 C4 C5 106.3(3) . . ?
C11 C4 C5 124.9(3) . . ?
C10 C5 C6 120.7(3) . . ?
C10 C5 C4 130.3(3) . . ?
C6 C5 C4 109.0(3) . . ?
C7 C6 C5 120.8(3) . . ?
C7 C6 C2 132.1(3) . . ?
C5 C6 C2 107.0(3) . . ?
C6 C7 C8 118.0(3) . . ?
C6 C7 H7A 121.0 . . ?
C8 C7 H7A 121.0 . . ?
C9 C8 C7 121.2(4) . . ?
C9 C8 H8A 119.4 . . ?
C7 C8 H8A 119.4 . . ?
C8 C9 C10 121.0(3) . . ?
C8 C9 H9A 119.5 . . ?
C10 C9 H9A 119.5 . . ?
C5 C10 C9 118.3(3) . . ?
C5 C10 H10A 120.9 . . ?
C9 C10 H10A 120.9 . . ?
C12 C11 C4 178.1(4) . . ?
C11 C12 Si1 175.4(4) . . ?
C15 C13 C14 112.7(4) . . ?
C15 C13 Si1 115.0(3) . . ?
C14 C13 Si1 112.1(3) . . ?
C15 C13 H13A 105.4 . . ?
C14 C13 H13A 105.4 . . ?
Si1 C13 H13A 105.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C16 C17 110.7(3) . . ?
C18 C16 Si1 112.4(3) . . ?
C17 C16 Si1 111.0(3) . . ?
C18 C16 H16A 107.5 . . ?
C17 C16 H16A 107.5 . . ?
Si1 C16 H16A 107.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C19 C20 110.8(4) . . ?
C21 C19 Si1 113.5(3) . . ?
C20 C19 Si1 114.5(3) . . ?
C21 C19 H19A 105.7 . . ?
C20 C19 H19A 105.7 . . ?
Si1 C19 H19A 105.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C12' Si1' C13' 106.80(18) . . ?
C12' Si1' C19' 107.71(17) . . ?
C13' Si1' C19' 109.54(19) . . ?
C12' Si1' C16' 105.47(19) . . ?
C13' Si1' C16' 110.32(18) . . ?
C19' Si1' C16' 116.47(18) . . ?
C1' S1' C3' 89.98(17) 2_677 . ?
C2' C1' C1' 112.5(4) . 2_677 ?
C2' C1' S1' 135.0(3) . 2_677 ?
C1' C1' S1' 112.5(4) 2_677 2_677 ?
C1' C2' C3' 112.6(3) . . ?
C1' C2' C6' 140.9(3) . . ?
C3' C2' C6' 106.4(3) . . ?
C4' C3' C2' 111.4(3) . . ?
C4' C3' S1' 136.2(3) . . ?
C2' C3' S1' 112.4(3) . . ?
C3' C4' C11' 128.4(3) . . ?
C3' C4' C5' 106.2(3) . . ?
C11' C4' C5' 125.3(3) . . ?
C10' C5' C6' 120.4(3) . . ?
C10' C5' C4' 130.3(4) . . ?
C6' C5' C4' 109.3(3) . . ?
C7' C6' C5' 120.4(3) . . ?
C7' C6' C2' 132.9(3) . . ?
C5' C6' C2' 106.7(3) . . ?
C6' C7' C8' 118.8(4) . . ?
C6' C7' H7'A 120.6 . . ?
C8' C7' H7'A 120.6 . . ?
C9' C8' C7' 120.7(3) . . ?
C9' C8' H8'A 119.7 . . ?
C7' C8' H8'A 119.7 . . ?
C8' C9' C10' 121.0(3) . . ?
C8' C9' H9'A 119.5 . . ?
C10' C9' H9'A 119.5 . . ?
C5' C10' C9' 118.6(4) . . ?
C5' C10' H10B 120.7 . . ?
C9' C10' H10B 120.7 . . ?
C12' C11' C4' 178.2(4) . . ?
C11' C12' Si1' 173.0(3) . . ?
C14' C13' C15' 110.2(3) . . ?
C14' C13' Si1' 112.2(3) . . ?
C15' C13' Si1' 110.9(3) . . ?
C14' C13' H13B 107.8 . . ?
C15' C13' H13B 107.8 . . ?
Si1' C13' H13B 107.8 . . ?
C13' C14' H14D 109.5 . . ?
C13' C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C13' C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C13' C15' H15D 109.5 . . ?
C13' C15' H15E 109.5 . . ?
H15D C15' H15E 109.5 . . ?
C13' C15' H15F 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
C18' C16' C17' 112.7(4) . . ?
C18' C16' Si1' 114.1(3) . . ?
C17' C16' Si1' 112.8(3) . . ?
C18' C16' H16B 105.4 . . ?
C17' C16' H16B 105.4 . . ?
Si1' C16' H16B 105.4 . . ?
C16' C17' H17D 109.5 . . ?
C16' C17' H17E 109.5 . . ?
H17D C17' H17E 109.5 . . ?
C16' C17' H17F 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
C16' C18' H18D 109.5 . . ?
C16' C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C16' C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C20' C19' C21' 111.0(3) . . ?
C20' C19' Si1' 115.7(3) . . ?
C21' C19' Si1' 113.1(3) . . ?
C20' C19' H19B 105.3 . . ?
C21' C19' H19B 105.3 . . ?
Si1' C19' H19B 105.3 . . ?
C19' C20' H20D 109.5 . . ?
C19' C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C19' C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C19' C21' H21D 109.5 . . ?
C19' C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
C19' C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 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
C1 C1 C2 C3 0.4(5) 2_775 . . . ?
S1 C1 C2 C3 -179.7(3) 2_775 . . . ?
C1 C1 C2 C6 177.6(4) 2_775 . . . ?
S1 C1 C2 C6 -2.5(8) 2_775 . . . ?
C1 C2 C3 C4 177.5(3) . . . . ?
C6 C2 C3 C4 -0.6(4) . . . . ?
C1 C2 C3 S1 -0.6(4) . . . . ?
C6 C2 C3 S1 -178.8(2) . . . . ?
C1 S1 C3 C4 -177.0(4) 2_775 . . . ?
C1 S1 C3 C2 0.5(3) 2_775 . . . ?
C2 C3 C4 C11 -176.3(4) . . . . ?
S1 C3 C4 C11 1.2(7) . . . . ?
C2 C3 C4 C5 1.5(4) . . . . ?
S1 C3 C4 C5 179.0(3) . . . . ?
C3 C4 C5 C10 179.7(4) . . . . ?
C11 C4 C5 C10 -2.4(6) . . . . ?
C3 C4 C5 C6 -1.9(4) . . . . ?
C11 C4 C5 C6 176.0(3) . . . . ?
C10 C5 C6 C7 0.2(6) . . . . ?
C4 C5 C6 C7 -178.4(3) . . . . ?
C10 C5 C6 C2 -179.9(3) . . . . ?
C4 C5 C6 C2 1.5(4) . . . . ?
C1 C2 C6 C7 2.0(8) . . . . ?
C3 C2 C6 C7 179.2(4) . . . . ?
C1 C2 C6 C5 -177.8(5) . . . . ?
C3 C2 C6 C5 -0.6(4) . . . . ?
C5 C6 C7 C8 -0.2(5) . . . . ?
C2 C6 C7 C8 -180.0(4) . . . . ?
C6 C7 C8 C9 -0.5(6) . . . . ?
C7 C8 C9 C10 1.1(6) . . . . ?
C6 C5 C10 C9 0.3(5) . . . . ?
C4 C5 C10 C9 178.6(4) . . . . ?
C8 C9 C10 C5 -1.0(6) . . . . ?
C3 C4 C11 C12 124(13) . . . . ?
C5 C4 C11 C12 -53(13) . . . . ?
C4 C11 C12 Si1 -98(13) . . . . ?
C16 Si1 C12 C11 76(4) . . . . ?
C19 Si1 C12 C11 -166(4) . . . . ?
C13 Si1 C12 C11 -42(4) . . . . ?
C12 Si1 C13 C15 -60.5(4) . . . . ?
C16 Si1 C13 C15 -177.0(3) . . . . ?
C19 Si1 C13 C15 58.8(4) . . . . ?
C12 Si1 C13 C14 169.1(3) . . . . ?
C16 Si1 C13 C14 52.5(4) . . . . ?
C19 Si1 C13 C14 -71.6(4) . . . . ?
C12 Si1 C16 C18 -61.5(3) . . . . ?
C19 Si1 C16 C18 -178.5(3) . . . . ?
C13 Si1 C16 C18 53.5(4) . . . . ?
C12 Si1 C16 C17 63.1(3) . . . . ?
C19 Si1 C16 C17 -54.0(3) . . . . ?
C13 Si1 C16 C17 178.1(3) . . . . ?
C12 Si1 C19 C21 -175.4(3) . . . . ?
C16 Si1 C19 C21 -58.0(4) . . . . ?
C13 Si1 C19 C21 66.4(4) . . . . ?
C12 Si1 C19 C20 56.0(4) . . . . ?
C16 Si1 C19 C20 173.4(3) . . . . ?
C13 Si1 C19 C20 -62.2(4) . . . . ?
C1' C1' C2' C3' 0.8(6) 2_677 . . . ?
S1' C1' C2' C3' -179.3(3) 2_677 . . . ?
C1' C1' C2' C6' 179.7(5) 2_677 . . . ?
S1' C1' C2' C6' -0.4(8) 2_677 . . . ?
C1' C2' C3' C4' 178.9(3) . . . . ?
C6' C2' C3' C4' -0.4(4) . . . . ?
C1' C2' C3' S1' -1.2(4) . . . . ?
C6' C2' C3' S1' 179.5(3) . . . . ?
C1' S1' C3' C4' -179.1(4) 2_677 . . . ?
C1' S1' C3' C2' 0.9(3) 2_677 . . . ?
C2' C3' C4' C11' -176.5(4) . . . . ?
S1' C3' C4' C11' 3.6(7) . . . . ?
C2' C3' C4' C5' 0.7(4) . . . . ?
S1' C3' C4' C5' -179.3(3) . . . . ?
C3' C4' C5' C10' -179.7(4) . . . . ?
C11' C4' C5' C10' -2.4(7) . . . . ?
C3' C4' C5' C6' -0.7(4) . . . . ?
C11' C4' C5' C6' 176.6(4) . . . . ?
C10' C5' C6' C7' -0.4(6) . . . . ?
C4' C5' C6' C7' -179.6(3) . . . . ?
C10' C5' C6' C2' 179.6(3) . . . . ?
C4' C5' C6' C2' 0.4(4) . . . . ?
C1' C2' C6' C7' 1.0(8) . . . . ?
C3' C2' C6' C7' 180.0(4) . . . . ?
C1' C2' C6' C5' -179.0(5) . . . . ?
C3' C2' C6' C5' 0.0(4) . . . . ?
C5' C6' C7' C8' 0.5(6) . . . . ?
C2' C6' C7' C8' -179.5(4) . . . . ?
C6' C7' C8' C9' -0.4(6) . . . . ?
C7' C8' C9' C10' 0.2(6) . . . . ?
C6' C5' C10' C9' 0.2(6) . . . . ?
C4' C5' C10' C9' 179.1(4) . . . . ?
C8' C9' C10' C5' -0.1(6) . . . . ?
C3' C4' C11' C12' 89(12) . . . . ?
C5' C4' C11' C12' -88(11) . . . . ?
C4' C11' C12' Si1' -59(13) . . . . ?
C13' Si1' C12' C11' 40(3) . . . . ?
C19' Si1' C12' C11' 158(3) . . . . ?
C16' Si1' C12' C11' -77(3) . . . . ?
C12' Si1' C13' C14' 68.5(3) . . . . ?
C19' Si1' C13' C14' -47.9(3) . . . . ?
C16' Si1' C13' C14' -177.4(3) . . . . ?
C12' Si1' C13' C15' -55.3(3) . . . . ?
C19' Si1' C13' C15' -171.6(3) . . . . ?
C16' Si1' C13' C15' 58.9(3) . . . . ?
C12' Si1' C16' C18' 162.3(3) . . . . ?
C13' Si1' C16' C18' 47.4(4) . . . . ?
C19' Si1' C16' C18' -78.3(3) . . . . ?
C12' Si1' C16' C17' -67.3(3) . . . . ?
C13' Si1' C16' C17' 177.7(3) . . . . ?
C19' Si1' C16' C17' 52.0(4) . . . . ?
C12' Si1' C19' C20' 52.0(3) . . . . ?
C13' Si1' C19' C20' 167.8(3) . . . . ?
C16' Si1' C19' C20' -66.2(4) . . . . ?
C12' Si1' C19' C21' -178.4(3) . . . . ?
C13' Si1' C19' C21' -62.6(4) . . . . ?
C16' Si1' C19' C21' 63.4(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.908
_diffrn_reflns_theta_full        57.49
_diffrn_measured_fraction_theta_full 0.908
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.063
_database_code_depnum_ccdc_archive 'CCDC 1000353'
#######################################################################
#
#                 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_mhr120

_audit_creation_method           SHELXTL
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H38 S Si2'
_chemical_formula_weight         534.88

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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   7.0866(8)
_cell_length_b                   16.2124(19)
_cell_length_c                   26.849(3)
_cell_angle_alpha                85.812(10)
_cell_angle_beta                 84.502(7)
_cell_angle_gamma                77.978(7)
_cell_volume                     2998.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7554
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      68.48

_exptl_crystal_description       needle
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1144
_exptl_absorpt_coefficient_mu    1.866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6136
_exptl_absorpt_correction_T_max  0.9636
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'micro-focus tube'
_diffrn_radiation_monochromator  optics
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24784
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_sigmaI/netI    0.0792
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.79
_diffrn_reflns_theta_max         60.00
_reflns_number_total             8380
_reflns_number_gt                6230
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0659P)²+45.4359P] 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         8380
_refine_ls_number_parameters     667
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1495
_refine_ls_R_factor_gt           0.1233
_refine_ls_wR_factor_ref         0.3028
_refine_ls_wR_factor_gt          0.2892
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_restrained_S_all      1.130
_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 0.6036(4) 0.51057(15) 0.37238(9) 0.0194(6) Uani 1 1 d . . .
Si2 Si 0.7529(4) 1.15501(15) 0.49087(9) 0.0201(6) Uani 1 1 d . . .
S1 S 0.7183(3) 0.87511(13) 0.36315(8) 0.0198(5) Uani 1 1 d . . .
C1 C 0.7153(13) 0.8281(5) 0.3060(3) 0.016(2) Uani 1 1 d . . .
C2 C 0.6994(13) 0.7516(5) 0.2917(3) 0.0161(19) Uani 1 1 d . . .
C3 C 0.7046(14) 0.7564(5) 0.2366(3) 0.022(2) Uani 1 1 d . . .
C4 C 0.6974(13) 0.6951(6) 0.2045(3) 0.022(2) Uani 1 1 d . . .
H4A H 0.6851 0.6399 0.2169 0.027 Uiso 1 1 calc R . .
C5 C 0.7086(14) 0.7164(6) 0.1531(4) 0.027(2) Uani 1 1 d . . .
H5A H 0.7050 0.6747 0.1302 0.032 Uiso 1 1 calc R . .
C6 C 0.7249(13) 0.7965(6) 0.1348(3) 0.020(2) Uani 1 1 d . . .
H6A H 0.7311 0.8093 0.0997 0.023 Uiso 1 1 calc R . .
C7 C 0.7324(13) 0.8602(5) 0.1677(3) 0.019(2) Uani 1 1 d . . .
H7A H 0.7426 0.9157 0.1554 0.023 Uiso 1 1 calc R . .
C8 C 0.7244(13) 0.8379(5) 0.2184(3) 0.0160(19) Uani 1 1 d . . .
C9 C 0.7294(12) 0.8867(5) 0.2625(3) 0.0142(19) Uani 1 1 d . . .
C10 C 0.7426(13) 0.9646(5) 0.2755(3) 0.016(2) Uani 1 1 d . . .
C11 C 0.7614(13) 1.0479(5) 0.2535(3) 0.020(2) Uani 1 1 d . . .
C12 C 0.7683(12) 1.0796(5) 0.2042(3) 0.0162(19) Uani 1 1 d . . .
H12B H 0.7609 1.0455 0.1774 0.019 Uiso 1 1 calc R . .
C13 C 0.7865(12) 1.1642(5) 0.1953(3) 0.018(2) Uani 1 1 d . . .
H13B H 0.7894 1.1879 0.1619 0.021 Uiso 1 1 calc R . .
C14 C 0.8005(13) 1.2140(5) 0.2342(3) 0.020(2) Uani 1 1 d . . .
H14B H 0.8151 1.2706 0.2268 0.024 Uiso 1 1 calc R . .
C15 C 0.7934(12) 1.1823(5) 0.2835(3) 0.016(2) Uani 1 1 d . . .
H15B H 0.8004 1.2167 0.3102 0.020 Uiso 1 1 calc R . .
C16 C 0.7754(13) 1.0981(5) 0.2929(3) 0.016(2) Uani 1 1 d . . .
C17 C 0.7599(13) 1.0478(6) 0.3418(3) 0.019(2) Uani 1 1 d . . .
C18 C 0.7438(13) 0.9692(5) 0.3294(3) 0.0144(19) Uani 1 1 d . . .
C19 C 0.6781(13) 0.6765(5) 0.3211(3) 0.018(2) Uani 1 1 d . . .
C20 C 0.6553(15) 0.6101(6) 0.3425(4) 0.026(2) Uani 1 1 d . . .
C21 C 0.6063(15) 0.5165(6) 0.4413(3) 0.028(2) Uani 1 1 d . . .
H21C H 0.5206 0.5700 0.4516 0.033 Uiso 1 1 calc R . .
H21D H 0.5511 0.4695 0.4583 0.033 Uiso 1 1 calc R . .
C22 C 0.8052(16) 0.5122(8) 0.4597(4) 0.040(3) Uani 1 1 d . . .
H22D H 0.7927 0.5159 0.4962 0.060 Uiso 1 1 calc R . .
H22E H 0.8602 0.5594 0.4440 0.060 Uiso 1 1 calc R . .
H22F H 0.8906 0.4587 0.4508 0.060 Uiso 1 1 calc R . .
C23 C 0.7932(14) 0.4226(6) 0.3481(4) 0.027(2) Uani 1 1 d . . .
H23C H 0.9219 0.4320 0.3548 0.032 Uiso 1 1 calc R . .
H23D H 0.7746 0.3690 0.3662 0.032 Uiso 1 1 calc R . .
C24 C 0.7885(14) 0.4142(6) 0.2908(4) 0.027(2) Uani 1 1 d . . .
H24D H 0.8906 0.3670 0.2796 0.041 Uiso 1 1 calc R . .
H24E H 0.8097 0.4666 0.2726 0.041 Uiso 1 1 calc R . .
H24F H 0.6622 0.4038 0.2841 0.041 Uiso 1 1 calc R . .
C25 C 0.3605(14) 0.5033(6) 0.3544(3) 0.026(2) Uani 1 1 d . . .
H25C H 0.3710 0.4943 0.3180 0.031 Uiso 1 1 calc R . .
H25D H 0.3227 0.4529 0.3723 0.031 Uiso 1 1 calc R . .
C26 C 0.2018(15) 0.5785(6) 0.3649(4) 0.031(2) Uani 1 1 d . . .
H26A H 0.0802 0.5686 0.3543 0.046 Uiso 1 1 calc R . .
H26B H 0.2347 0.6286 0.3465 0.046 Uiso 1 1 calc R . .
H26C H 0.1867 0.5873 0.4009 0.046 Uiso 1 1 calc R . .
C27 C 0.7630(14) 1.0784(5) 0.3895(3) 0.021(2) Uani 1 1 d . . .
C28 C 0.7667(14) 1.1053(5) 0.4297(4) 0.024(2) Uani 1 1 d . . .
C29 C 0.8152(15) 1.0721(6) 0.5412(3) 0.026(2) Uani 1 1 d . . .
H29A H 0.9540 1.0457 0.5355 0.032 Uiso 1 1 calc R . .
H29B H 0.7974 1.0994 0.5736 0.032 Uiso 1 1 calc R . .
C30 C 0.6968(19) 1.0017(7) 0.5457(4) 0.043(3) Uani 1 1 d . . .
H30D H 0.7393 0.9613 0.5733 0.064 Uiso 1 1 calc R . .
H30E H 0.7168 0.9726 0.5143 0.064 Uiso 1 1 calc R . .
H30F H 0.5591 1.0267 0.5523 0.064 Uiso 1 1 calc R . .
C31 C 0.9282(15) 1.2276(6) 0.4852(4) 0.030(2) Uani 1 1 d . . .
H31C H 1.0604 1.1940 0.4780 0.037 Uiso 1 1 calc R . .
H31D H 0.8987 1.2685 0.4564 0.037 Uiso 1 1 calc R . .
C32 C 0.9251(17) 1.2762(7) 0.5318(4) 0.041(3) Uani 1 1 d . . .
H32D H 1.0203 1.3127 0.5261 0.062 Uiso 1 1 calc R . .
H32E H 0.9575 1.2363 0.5604 0.062 Uiso 1 1 calc R . .
H32F H 0.7958 1.3109 0.5388 0.062 Uiso 1 1 calc R . .
C33 C 0.5007(15) 1.2159(6) 0.5024(3) 0.028(2) Uani 1 1 d . . .
H33C H 0.4101 1.1769 0.5026 0.034 Uiso 1 1 calc R . .
H33D H 0.4857 1.2390 0.5361 0.034 Uiso 1 1 calc R . .
C34 C 0.4445(16) 1.2890(6) 0.4635(4) 0.034(3) Uani 1 1 d . . .
H34D H 0.3109 1.3183 0.4719 0.051 Uiso 1 1 calc R . .
H34E H 0.4551 1.2666 0.4302 0.051 Uiso 1 1 calc R . .
H34F H 0.5316 1.3286 0.4636 0.051 Uiso 1 1 calc R . .
Si1' Si 0.2412(4) -0.16212(15) -0.00128(9) 0.0177(6) Uani 1 1 d . . .
Si2' Si 0.3799(4) 0.48810(15) 0.13672(9) 0.0204(6) Uani 1 1 d . . .
S1' S 0.2816(3) 0.11007(13) 0.12757(8) 0.0182(5) Uani 1 1 d . . .
C1' C 0.2596(13) 0.0153(5) 0.1621(3) 0.0160(19) Uani 1 1 d . . .
C2' C 0.2390(12) -0.0627(5) 0.1502(3) 0.0151(19) Uani 1 1 d . . .
C3' C 0.2256(12) -0.1132(5) 0.1987(3) 0.0151(19) Uani 1 1 d . . .
C4' C 0.2081(13) -0.1952(5) 0.2076(3) 0.018(2) Uani 1 1 d . . .
H4'A H 0.2021 -0.2295 0.1808 0.021 Uiso 1 1 calc R . .
C5' C 0.1992(13) -0.2272(5) 0.2574(3) 0.020(2) Uani 1 1 d . . .
H5'A H 0.1825 -0.2836 0.2646 0.024 Uiso 1 1 calc R . .
C6' C 0.2144(13) -0.1776(5) 0.2966(3) 0.020(2) Uani 1 1 d . . .
H6'A H 0.2133 -0.2010 0.3301 0.024 Uiso 1 1 calc R . .
C7' C 0.2313(13) -0.0938(5) 0.2867(3) 0.019(2) Uani 1 1 d . . .
H7'A H 0.2381 -0.0596 0.3134 0.022 Uiso 1 1 calc R . .
C8' C 0.2378(13) -0.0612(6) 0.2386(3) 0.020(2) Uani 1 1 d . . .
C9' C 0.2600(12) 0.0217(5) 0.2152(3) 0.0128(18) Uani 1 1 d . . .
C10' C 0.2715(12) 0.0999(5) 0.2279(3) 0.0134(18) Uani 1 1 d . . .
C11' C 0.2780(14) 0.1479(5) 0.2720(4) 0.021(2) Uani 1 1 d . . .
C12' C 0.2689(13) 0.1285(5) 0.3221(3) 0.019(2) Uani 1 1 d . . .
H12A H 0.2595 0.0731 0.3347 0.023 Uiso 1 1 calc R . .
C13' C 0.2735(14) 0.1903(6) 0.3546(3) 0.024(2) Uani 1 1 d . . .
H13A H 0.2683 0.1770 0.3897 0.029 Uiso 1 1 calc R . .
C14' C 0.2857(15) 0.2716(6) 0.3366(4) 0.027(2) Uani 1 1 d . . .
H14A H 0.2861 0.3134 0.3596 0.033 Uiso 1 1 calc R . .
C15' C 0.2973(13) 0.2932(5) 0.2849(4) 0.023(2) Uani 1 1 d . . .
H15A H 0.3083 0.3486 0.2726 0.027 Uiso 1 1 calc R . .
C16' C 0.2924(13) 0.2318(5) 0.2528(3) 0.019(2) Uani 1 1 d . . .
C17' C 0.2977(12) 0.2363(5) 0.1975(3) 0.0152(19) Uani 1 1 d . . .
C18' C 0.2847(13) 0.1583(5) 0.1842(3) 0.018(2) Uani 1 1 d . . .
C19' C 0.2337(13) -0.0929(5) 0.1026(3) 0.019(2) Uani 1 1 d . . .
C20' C 0.2295(13) -0.1213(5) 0.0619(3) 0.017(2) Uani 1 1 d . . .
C21' C 0.1874(16) -0.0704(6) -0.0476(3) 0.026(2) Uani 1 1 d . . .
H21A H 0.2213 -0.0913 -0.0817 0.031 Uiso 1 1 calc R . .
H21B H 0.0462 -0.0474 -0.0444 0.031 Uiso 1 1 calc R . .
C22' C 0.2917(16) 0.0013(6) -0.0427(4) 0.032(3) Uani 1 1 d . . .
H22A H 0.2539 0.0462 -0.0684 0.049 Uiso 1 1 calc R . .
H22B H 0.4319 -0.0199 -0.0469 0.049 Uiso 1 1 calc R . .
H22C H 0.2566 0.0240 -0.0094 0.049 Uiso 1 1 calc R . .
C23' C 0.0545(15) -0.2305(6) 0.0008(3) 0.025(2) Uani 1 1 d . . .
H23A H 0.0760 -0.2739 0.0288 0.029 Uiso 1 1 calc R . .
H23B H -0.0764 -0.1952 0.0072 0.029 Uiso 1 1 calc R . .
C24' C 0.0660(16) -0.2745(6) -0.0490(4) 0.033(3) Uani 1 1 d . . .
H24A H -0.0318 -0.3096 -0.0469 0.049 Uiso 1 1 calc R . .
H24B H 0.1951 -0.3100 -0.0551 0.049 Uiso 1 1 calc R . .
H24C H 0.0422 -0.2316 -0.0766 0.049 Uiso 1 1 calc R . .
C25' C 0.4918(13) -0.2245(6) -0.0146(3) 0.021(2) Uani 1 1 d . . .
H25A H 0.5048 -0.2447 -0.0490 0.025 Uiso 1 1 calc R . .
H25B H 0.5852 -0.1871 -0.0135 0.025 Uiso 1 1 calc R . .
C26' C 0.5437(15) -0.3006(6) 0.0225(4) 0.031(2) Uani 1 1 d . . .
H26D H 0.6762 -0.3308 0.0136 0.047 Uiso 1 1 calc R . .
H26E H 0.4537 -0.3386 0.0210 0.047 Uiso 1 1 calc R . .
H26F H 0.5343 -0.2810 0.0565 0.047 Uiso 1 1 calc R . .
C27' C 0.3185(14) 0.3114(6) 0.1692(3) 0.023(2) Uani 1 1 d . . .
C28' C 0.3379(14) 0.3794(5) 0.1516(3) 0.021(2) Uani 1 1 d . . .
C29' C 0.1982(14) 0.5491(6) 0.0949(4) 0.027(2) Uani 1 1 d . . .
H29C H 0.0674 0.5525 0.1123 0.032 Uiso 1 1 calc R . .
H29D H 0.2210 0.6074 0.0893 0.032 Uiso 1 1 calc R . .
C30' C 0.2020(18) 0.5115(7) 0.0437(4) 0.041(3) Uani 1 1 d . . .
H30A H 0.1032 0.5472 0.0240 0.062 Uiso 1 1 calc R . .
H30B H 0.1752 0.4545 0.0487 0.062 Uiso 1 1 calc R . .
H30C H 0.3299 0.5091 0.0257 0.062 Uiso 1 1 calc R . .
C31' C 0.3478(13) 0.5404(6) 0.1984(3) 0.022(2) Uani 1 1 d . . .
H31A H 0.4444 0.5084 0.2207 0.026 Uiso 1 1 calc R . .
H31B H 0.3730 0.5983 0.1924 0.026 Uiso 1 1 calc R . .
C32' C 0.1511(14) 0.5451(7) 0.2239(4) 0.038(3) Uani 1 1 d . . .
H32A H 0.1421 0.5725 0.2556 0.057 Uiso 1 1 calc R . .
H32B H 0.1262 0.4879 0.2306 0.057 Uiso 1 1 calc R . .
H32C H 0.0550 0.5779 0.2024 0.057 Uiso 1 1 calc R . .
C33' C 0.6315(13) 0.4805(6) 0.1075(4) 0.024(2) Uani 1 1 d . . .
H33A H 0.6444 0.4524 0.0755 0.029 Uiso 1 1 calc R . .
H33B H 0.6561 0.5382 0.0998 0.029 Uiso 1 1 calc R . .
C34' C 0.7857(16) 0.4308(7) 0.1416(4) 0.036(3) Uani 1 1 d . . .
H34A H 0.9150 0.4285 0.1244 0.054 Uiso 1 1 calc R . .
H34B H 0.7637 0.3733 0.1488 0.054 Uiso 1 1 calc R . .
H34C H 0.7761 0.4592 0.1730 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 C20 1.840(10) . ?
Si1 C23 1.853(10) . ?
Si1 C25 1.863(10) . ?
Si1 C21 1.863(9) . ?
Si2 C29 1.852(9) . ?
Si2 C33 1.862(11) . ?
Si2 C31 1.870(10) . ?
Si2 C28 1.868(10) . ?
S1 C18 1.749(8) . ?
S1 C1 1.767(8) . ?
C1 C2 1.354(12) . ?
C1 C9 1.461(12) . ?
C2 C19 1.428(12) . ?
C2 C3 1.472(12) . ?
C3 C4 1.374(12) . ?
C3 C8 1.406(12) . ?
C4 C5 1.397(13) . ?
C4 H4A 0.9500 . ?
C5 C6 1.378(13) . ?
C5 H5A 0.9500 . ?
C6 C7 1.420(12) . ?
C6 H6A 0.9500 . ?
C7 C8 1.382(12) . ?
C7 H7A 0.9500 . ?
C8 C9 1.479(12) . ?
C9 C10 1.358(11) . ?
C10 C18 1.456(12) . ?
C10 C11 1.461(12) . ?
C11 C12 1.386(12) . ?
C11 C16 1.402(12) . ?
C12 C13 1.405(12) . ?
C12 H12B 0.9500 . ?
C13 C14 1.388(12) . ?
C13 H13B 0.9500 . ?
C14 C15 1.387(12) . ?
C14 H14B 0.9500 . ?
C15 C16 1.400(12) . ?
C15 H15B 0.9500 . ?
C16 C17 1.502(12) . ?
C17 C18 1.371(12) . ?
C17 C27 1.410(12) . ?
C19 C20 1.216(13) . ?
C21 C22 1.524(14) . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
C22 H22D 0.9800 . ?
C22 H22E 0.9800 . ?
C22 H22F 0.9800 . ?
C23 C24 1.559(13) . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C24 H24D 0.9800 . ?
C24 H24E 0.9800 . ?
C24 H24F 0.9800 . ?
C25 C26 1.500(14) . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.197(13) . ?
C29 C30 1.542(14) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30D 0.9800 . ?
C30 H30E 0.9800 . ?
C30 H30F 0.9800 . ?
C31 C32 1.522(13) . ?
C31 H31C 0.9900 . ?
C31 H31D 0.9900 . ?
C32 H32D 0.9800 . ?
C32 H32E 0.9800 . ?
C32 H32F 0.9800 . ?
C33 C34 1.534(13) . ?
C33 H33C 0.9900 . ?
C33 H33D 0.9900 . ?
C34 H34D 0.9800 . ?
C34 H34E 0.9800 . ?
C34 H34F 0.9800 . ?
Si1' C20' 1.854(8) . ?
Si1' C25' 1.868(9) . ?
Si1' C21' 1.868(9) . ?
Si1' C23' 1.890(9) . ?
Si2' C28' 1.856(9) . ?
Si2' C33' 1.861(10) . ?
Si2' C29' 1.865(9) . ?
Si2' C31' 1.889(9) . ?
S1' C18' 1.765(9) . ?
S1' C1' 1.763(8) . ?
C1' C2' 1.368(12) . ?
C1' C9' 1.437(12) . ?
C2' C19' 1.408(12) . ?
C2' C3' 1.492(12) . ?
C3' C4' 1.363(12) . ?
C3' C8' 1.428(12) . ?
C4' C5' 1.399(12) . ?
C4' H4'A 0.9500 . ?
C5' C6' 1.397(12) . ?
C5' H5'A 0.9500 . ?
C6' C7' 1.392(12) . ?
C6' H6'A 0.9500 . ?
C7' C8' 1.360(13) . ?
C7' H7'A 0.9500 . ?
C8' C9' 1.474(12) . ?
C9' C10' 1.357(11) . ?
C10' C18' 1.461(12) . ?
C10' C11' 1.472(12) . ?
C11' C12' 1.358(13) . ?
C11' C16' 1.439(12) . ?
C12' C13' 1.384(12) . ?
C12' H12A 0.9500 . ?
C13' C14' 1.387(13) . ?
C13' H13A 0.9500 . ?
C14' C15' 1.404(13) . ?
C14' H14A 0.9500 . ?
C15' C16' 1.372(12) . ?
C15' H15A 0.9500 . ?
C16' C17' 1.479(12) . ?
C17' C18' 1.361(12) . ?
C17' C27' 1.414(13) . ?
C19' C20' 1.222(12) . ?
C21' C22' 1.522(13) . ?
C21' H21A 0.9900 . ?
C21' H21B 0.9900 . ?
C22' H22A 0.9800 . ?
C22' H22B 0.9800 . ?
C22' H22C 0.9800 . ?
C23' C24' 1.550(12) . ?
C23' H23A 0.9900 . ?
C23' H23B 0.9900 . ?
C24' H24A 0.9800 . ?
C24' H24B 0.9800 . ?
C24' H24C 0.9800 . ?
C25' C26' 1.534(13) . ?
C25' H25A 0.9900 . ?
C25' H25B 0.9900 . ?
C26' H26D 0.9800 . ?
C26' H26E 0.9800 . ?
C26' H26F 0.9800 . ?
C27' C28' 1.197(13) . ?
C29' C30' 1.540(13) . ?
C29' H29C 0.9900 . ?
C29' H29D 0.9900 . ?
C30' H30A 0.9800 . ?
C30' H30B 0.9800 . ?
C30' H30C 0.9800 . ?
C31' C32' 1.483(13) . ?
C31' H31A 0.9900 . ?
C31' H31B 0.9900 . ?
C32' H32A 0.9800 . ?
C32' H32B 0.9800 . ?
C32' H32C 0.9800 . ?
C33' C34' 1.548(13) . ?
C33' H33A 0.9900 . ?
C33' H33B 0.9900 . ?
C34' H34A 0.9800 . ?
C34' H34B 0.9800 . ?
C34' H34C 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
C20 Si1 C23 108.2(5) . . ?
C20 Si1 C25 106.2(4) . . ?
C23 Si1 C25 111.2(4) . . ?
C20 Si1 C21 107.6(4) . . ?
C23 Si1 C21 111.3(4) . . ?
C25 Si1 C21 112.0(4) . . ?
C29 Si2 C33 111.4(5) . . ?
C29 Si2 C31 110.1(5) . . ?
C33 Si2 C31 110.3(5) . . ?
C29 Si2 C28 109.8(4) . . ?
C33 Si2 C28 107.0(4) . . ?
C31 Si2 C28 108.2(4) . . ?
C18 S1 C1 89.2(4) . . ?
C2 C1 C9 110.8(7) . . ?
C2 C1 S1 136.6(7) . . ?
C9 C1 S1 112.5(6) . . ?
C1 C2 C19 130.3(8) . . ?
C1 C2 C3 107.5(7) . . ?
C19 C2 C3 122.2(7) . . ?
C4 C3 C8 121.1(9) . . ?
C4 C3 C2 129.8(8) . . ?
C8 C3 C2 109.1(7) . . ?
C3 C4 C5 118.1(9) . . ?
C3 C4 H4A 121.0 . . ?
C5 C4 H4A 121.0 . . ?
C6 C5 C4 121.3(8) . . ?
C6 C5 H5A 119.3 . . ?
C4 C5 H5A 119.3 . . ?
C5 C6 C7 121.0(8) . . ?
C5 C6 H6A 119.5 . . ?
C7 C6 H6A 119.5 . . ?
C8 C7 C6 117.0(8) . . ?
C8 C7 H7A 121.5 . . ?
C6 C7 H7A 121.5 . . ?
C7 C8 C3 121.4(8) . . ?
C7 C8 C9 131.6(8) . . ?
C3 C8 C9 106.9(7) . . ?
C10 C9 C1 112.4(7) . . ?
C10 C9 C8 142.0(8) . . ?
C1 C9 C8 105.6(7) . . ?
C9 C10 C18 112.4(8) . . ?
C9 C10 C11 141.5(8) . . ?
C18 C10 C11 106.1(7) . . ?
C12 C11 C16 121.1(8) . . ?
C12 C11 C10 131.4(8) . . ?
C16 C11 C10 107.5(7) . . ?
C11 C12 C13 117.4(8) . . ?
C11 C12 H12B 121.3 . . ?
C13 C12 H12B 121.3 . . ?
C14 C13 C12 121.6(8) . . ?
C14 C13 H13B 119.2 . . ?
C12 C13 H13B 119.2 . . ?
C15 C14 C13 121.0(8) . . ?
C15 C14 H14B 119.5 . . ?
C13 C14 H14B 119.5 . . ?
C14 C15 C16 117.9(8) . . ?
C14 C15 H15B 121.0 . . ?
C16 C15 H15B 121.0 . . ?
C15 C16 C11 120.9(8) . . ?
C15 C16 C17 129.7(8) . . ?
C11 C16 C17 109.3(7) . . ?
C18 C17 C27 129.3(8) . . ?
C18 C17 C16 105.5(7) . . ?
C27 C17 C16 125.3(8) . . ?
C17 C18 C10 111.6(7) . . ?
C17 C18 S1 135.0(7) . . ?
C10 C18 S1 113.4(6) . . ?
C20 C19 C2 174.4(9) . . ?
C19 C20 Si1 175.6(9) . . ?
C22 C21 Si1 115.2(7) . . ?
C22 C21 H21C 108.5 . . ?
Si1 C21 H21C 108.5 . . ?
C22 C21 H21D 108.5 . . ?
Si1 C21 H21D 108.5 . . ?
H21C C21 H21D 107.5 . . ?
C21 C22 H22D 109.5 . . ?
C21 C22 H22E 109.5 . . ?
H22D C22 H22E 109.5 . . ?
C21 C22 H22F 109.5 . . ?
H22D C22 H22F 109.5 . . ?
H22E C22 H22F 109.5 . . ?
C24 C23 Si1 112.2(6) . . ?
C24 C23 H23C 109.2 . . ?
Si1 C23 H23C 109.2 . . ?
C24 C23 H23D 109.2 . . ?
Si1 C23 H23D 109.2 . . ?
H23C C23 H23D 107.9 . . ?
C23 C24 H24D 109.5 . . ?
C23 C24 H24E 109.5 . . ?
H24D C24 H24E 109.5 . . ?
C23 C24 H24F 109.5 . . ?
H24D C24 H24F 109.5 . . ?
H24E C24 H24F 109.5 . . ?
C26 C25 Si1 115.6(7) . . ?
C26 C25 H25C 108.4 . . ?
Si1 C25 H25C 108.4 . . ?
C26 C25 H25D 108.4 . . ?
Si1 C25 H25D 108.4 . . ?
H25C C25 H25D 107.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C17 179.1(10) . . ?
C27 C28 Si2 174.7(9) . . ?
C30 C29 Si2 115.5(7) . . ?
C30 C29 H29A 108.4 . . ?
Si2 C29 H29A 108.4 . . ?
C30 C29 H29B 108.4 . . ?
Si2 C29 H29B 108.4 . . ?
H29A C29 H29B 107.5 . . ?
C29 C30 H30D 109.5 . . ?
C29 C30 H30E 109.5 . . ?
H30D C30 H30E 109.5 . . ?
C29 C30 H30F 109.5 . . ?
H30D C30 H30F 109.5 . . ?
H30E C30 H30F 109.5 . . ?
C32 C31 Si2 114.0(8) . . ?
C32 C31 H31C 108.7 . . ?
Si2 C31 H31C 108.7 . . ?
C32 C31 H31D 108.7 . . ?
Si2 C31 H31D 108.7 . . ?
H31C C31 H31D 107.6 . . ?
C31 C32 H32D 109.5 . . ?
C31 C32 H32E 109.5 . . ?
H32D C32 H32E 109.5 . . ?
C31 C32 H32F 109.5 . . ?
H32D C32 H32F 109.5 . . ?
H32E C32 H32F 109.5 . . ?
C34 C33 Si2 113.8(7) . . ?
C34 C33 H33C 108.8 . . ?
Si2 C33 H33C 108.8 . . ?
C34 C33 H33D 108.8 . . ?
Si2 C33 H33D 108.8 . . ?
H33C C33 H33D 107.7 . . ?
C33 C34 H34D 109.5 . . ?
C33 C34 H34E 109.5 . . ?
H34D C34 H34E 109.5 . . ?
C33 C34 H34F 109.5 . . ?
H34D C34 H34F 109.5 . . ?
H34E C34 H34F 109.5 . . ?
C20' Si1' C25' 107.0(4) . . ?
C20' Si1' C21' 108.5(4) . . ?
C25' Si1' C21' 111.0(4) . . ?
C20' Si1' C23' 107.3(4) . . ?
C25' Si1' C23' 111.6(4) . . ?
C21' Si1' C23' 111.2(4) . . ?
C28' Si2' C33' 108.3(4) . . ?
C28' Si2' C29' 111.0(4) . . ?
C33' Si2' C29' 111.6(5) . . ?
C28' Si2' C31' 106.2(4) . . ?
C33' Si2' C31' 110.8(4) . . ?
C29' Si2' C31' 108.7(4) . . ?
C18' S1' C1' 89.3(4) . . ?
C2' C1' C9' 112.3(7) . . ?
C2' C1' S1' 134.8(7) . . ?
C9' C1' S1' 112.9(6) . . ?
C1' C2' C19' 128.8(8) . . ?
C1' C2' C3' 106.1(7) . . ?
C19' C2' C3' 125.1(8) . . ?
C4' C3' C8' 121.7(8) . . ?
C4' C3' C2' 129.6(8) . . ?
C8' C3' C2' 108.7(7) . . ?
C3' C4' C5' 117.8(8) . . ?
C3' C4' H4'A 121.1 . . ?
C5' C4' H4'A 121.1 . . ?
C6' C5' C4' 121.0(8) . . ?
C6' C5' H5'A 119.5 . . ?
C4' C5' H5'A 119.5 . . ?
C7' C6' C5' 120.0(8) . . ?
C7' C6' H6'A 120.0 . . ?
C5' C6' H6'A 120.0 . . ?
C8' C7' C6' 119.8(8) . . ?
C8' C7' H7'A 120.1 . . ?
C6' C7' H7'A 120.1 . . ?
C7' C8' C3' 119.6(8) . . ?
C7' C8' C9' 133.7(8) . . ?
C3' C8' C9' 106.7(7) . . ?
C10' C9' C1' 113.1(7) . . ?
C10' C9' C8' 140.5(8) . . ?
C1' C9' C8' 106.3(7) . . ?
C9' C10' C18' 112.5(7) . . ?
C9' C10' C11' 141.3(8) . . ?
C18' C10' C11' 106.2(7) . . ?
C12' C11' C16' 120.4(8) . . ?
C12' C11' C10' 133.6(8) . . ?
C16' C11' C10' 105.9(8) . . ?
C11' C12' C13' 119.3(8) . . ?
C11' C12' H12A 120.3 . . ?
C13' C12' H12A 120.3 . . ?
C14' C13' C12' 120.7(9) . . ?
C14' C13' H13A 119.6 . . ?
C12' C13' H13A 119.6 . . ?
C13' C14' C15' 121.2(9) . . ?
C13' C14' H14A 119.4 . . ?
C15' C14' H14A 119.4 . . ?
C16' C15' C14' 117.9(8) . . ?
C16' C15' H15A 121.0 . . ?
C14' C15' H15A 121.0 . . ?
C15' C16' C11' 120.4(8) . . ?
C15' C16' C17' 130.0(8) . . ?
C11' C16' C17' 109.6(7) . . ?
C18' C17' C27' 132.7(8) . . ?
C18' C17' C16' 106.4(7) . . ?
C27' C17' C16' 120.8(7) . . ?
C17' C18' C10' 111.9(8) . . ?
C17' C18' S1' 136.0(7) . . ?
C10' C18' S1' 112.1(6) . . ?
C20' C19' C2' 178.3(9) . . ?
C19' C20' Si1' 175.6(8) . . ?
C22' C21' Si1' 115.7(7) . . ?
C22' C21' H21A 108.4 . . ?
Si1' C21' H21A 108.4 . . ?
C22' C21' H21B 108.4 . . ?
Si1' C21' H21B 108.4 . . ?
H21A C21' H21B 107.4 . . ?
C21' C22' H22A 109.5 . . ?
C21' C22' H22B 109.5 . . ?
H22A C22' H22B 109.5 . . ?
C21' C22' H22C 109.5 . . ?
H22A C22' H22C 109.5 . . ?
H22B C22' H22C 109.5 . . ?
C24' C23' Si1' 111.2(7) . . ?
C24' C23' H23A 109.4 . . ?
Si1' C23' H23A 109.4 . . ?
C24' C23' H23B 109.4 . . ?
Si1' C23' H23B 109.4 . . ?
H23A C23' H23B 108.0 . . ?
C23' C24' H24A 109.5 . . ?
C23' C24' H24B 109.5 . . ?
H24A C24' H24B 109.5 . . ?
C23' C24' H24C 109.5 . . ?
H24A C24' H24C 109.5 . . ?
H24B C24' H24C 109.5 . . ?
C26' C25' Si1' 113.1(7) . . ?
C26' C25' H25A 109.0 . . ?
Si1' C25' H25A 109.0 . . ?
C26' C25' H25B 109.0 . . ?
Si1' C25' H25B 109.0 . . ?
H25A C25' H25B 107.8 . . ?
C25' C26' H26D 109.5 . . ?
C25' C26' H26E 109.5 . . ?
H26D C26' H26E 109.5 . . ?
C25' C26' H26F 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
C28' C27' C17' 170.9(9) . . ?
C27' C28' Si2' 168.8(8) . . ?
C30' C29' Si2' 114.6(7) . . ?
C30' C29' H29C 108.6 . . ?
Si2' C29' H29C 108.6 . . ?
C30' C29' H29D 108.6 . . ?
Si2' C29' H29D 108.6 . . ?
H29C C29' H29D 107.6 . . ?
C29' C30' H30A 109.5 . . ?
C29' C30' H30B 109.5 . . ?
H30A C30' H30B 109.5 . . ?
C29' C30' H30C 109.5 . . ?
H30A C30' H30C 109.5 . . ?
H30B C30' H30C 109.5 . . ?
C32' C31' Si2' 112.7(7) . . ?
C32' C31' H31A 109.1 . . ?
Si2' C31' H31A 109.1 . . ?
C32' C31' H31B 109.1 . . ?
Si2' C31' H31B 109.1 . . ?
H31A C31' H31B 107.8 . . ?
C31' C32' H32A 109.5 . . ?
C31' C32' H32B 109.5 . . ?
H32A C32' H32B 109.5 . . ?
C31' C32' H32C 109.5 . . ?
H32A C32' H32C 109.5 . . ?
H32B C32' H32C 109.5 . . ?
C34' C33' Si2' 112.8(7) . . ?
C34' C33' H33A 109.0 . . ?
Si2' C33' H33A 109.0 . . ?
C34' C33' H33B 109.0 . . ?
Si2' C33' H33B 109.0 . . ?
H33A C33' H33B 107.8 . . ?
C33' C34' H34A 109.5 . . ?
C33' C34' H34B 109.5 . . ?
H34A C34' H34B 109.5 . . ?
C33' C34' H34C 109.5 . . ?
H34A C34' H34C 109.5 . . ?
H34B C34' H34C 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
C18 S1 C1 C2 -179.7(11) . . . . ?
C18 S1 C1 C9 -1.4(7) . . . . ?
C9 C1 C2 C19 -178.5(9) . . . . ?
S1 C1 C2 C19 -0.2(18) . . . . ?
C9 C1 C2 C3 0.7(11) . . . . ?
S1 C1 C2 C3 179.0(8) . . . . ?
C1 C2 C3 C4 178.5(10) . . . . ?
C19 C2 C3 C4 -2.2(16) . . . . ?
C1 C2 C3 C8 0.1(11) . . . . ?
C19 C2 C3 C8 179.3(8) . . . . ?
C8 C3 C4 C5 -0.5(14) . . . . ?
C2 C3 C4 C5 -178.9(9) . . . . ?
C3 C4 C5 C6 -0.5(14) . . . . ?
C4 C5 C6 C7 0.5(15) . . . . ?
C5 C6 C7 C8 0.5(14) . . . . ?
C6 C7 C8 C3 -1.6(14) . . . . ?
C6 C7 C8 C9 179.7(9) . . . . ?
C4 C3 C8 C7 1.6(14) . . . . ?
C2 C3 C8 C7 -179.7(8) . . . . ?
C4 C3 C8 C9 -179.4(8) . . . . ?
C2 C3 C8 C9 -0.7(10) . . . . ?
C2 C1 C9 C10 179.1(8) . . . . ?
S1 C1 C9 C10 0.3(10) . . . . ?
C2 C1 C9 C8 -1.1(10) . . . . ?
S1 C1 C9 C8 -179.9(6) . . . . ?
C7 C8 C9 C10 0(2) . . . . ?
C3 C8 C9 C10 -179.2(12) . . . . ?
C7 C8 C9 C1 179.9(9) . . . . ?
C3 C8 C9 C1 1.1(10) . . . . ?
C1 C9 C10 C18 1.3(11) . . . . ?
C8 C9 C10 C18 -178.5(11) . . . . ?
C1 C9 C10 C11 179.2(11) . . . . ?
C8 C9 C10 C11 -1(2) . . . . ?
C9 C10 C11 C12 2(2) . . . . ?
C18 C10 C11 C12 -179.9(10) . . . . ?
C9 C10 C11 C16 -177.3(12) . . . . ?
C18 C10 C11 C16 0.7(10) . . . . ?
C16 C11 C12 C13 -1.0(13) . . . . ?
C10 C11 C12 C13 179.7(9) . . . . ?
C11 C12 C13 C14 1.0(13) . . . . ?
C12 C13 C14 C15 -1.2(14) . . . . ?
C13 C14 C15 C16 1.2(14) . . . . ?
C14 C15 C16 C11 -1.2(14) . . . . ?
C14 C15 C16 C17 -178.5(9) . . . . ?
C12 C11 C16 C15 1.1(14) . . . . ?
C10 C11 C16 C15 -179.4(8) . . . . ?
C12 C11 C16 C17 178.9(8) . . . . ?
C10 C11 C16 C17 -1.6(10) . . . . ?
C15 C16 C17 C18 179.5(9) . . . . ?
C11 C16 C17 C18 1.9(10) . . . . ?
C15 C16 C17 C27 -0.7(16) . . . . ?
C11 C16 C17 C27 -178.3(9) . . . . ?
C27 C17 C18 C10 178.8(9) . . . . ?
C16 C17 C18 C10 -1.5(10) . . . . ?
C27 C17 C18 S1 0.8(17) . . . . ?
C16 C17 C18 S1 -179.4(8) . . . . ?
C9 C10 C18 C17 179.2(8) . . . . ?
C11 C10 C18 C17 0.5(11) . . . . ?
C9 C10 C18 S1 -2.4(10) . . . . ?
C11 C10 C18 S1 179.0(6) . . . . ?
C1 S1 C18 C17 -179.9(10) . . . . ?
C1 S1 C18 C10 2.1(7) . . . . ?
C1 C2 C19 C20 165(10) . . . . ?
C3 C2 C19 C20 -14(11) . . . . ?
C2 C19 C20 Si1 -43(20) . . . . ?
C23 Si1 C20 C19 114(12) . . . . ?
C25 Si1 C20 C19 -6(12) . . . . ?
C21 Si1 C20 C19 -126(12) . . . . ?
C20 Si1 C21 C22 -70.5(9) . . . . ?
C23 Si1 C21 C22 47.9(9) . . . . ?
C25 Si1 C21 C22 173.2(7) . . . . ?
C20 Si1 C23 C24 -64.2(8) . . . . ?
C25 Si1 C23 C24 52.1(8) . . . . ?
C21 Si1 C23 C24 177.8(6) . . . . ?
C20 Si1 C25 C26 -53.1(8) . . . . ?
C23 Si1 C25 C26 -170.6(7) . . . . ?
C21 Si1 C25 C26 64.0(8) . . . . ?
C18 C17 C27 C28 162(71) . . . . ?
C16 C17 C27 C28 -18(72) . . . . ?
C17 C27 C28 Si2 75(74) . . . . ?
C29 Si2 C28 C27 144(10) . . . . ?
C33 Si2 C28 C27 23(10) . . . . ?
C31 Si2 C28 C27 -96(10) . . . . ?
C33 Si2 C29 C30 64.3(8) . . . . ?
C31 Si2 C29 C30 -173.0(7) . . . . ?
C28 Si2 C29 C30 -54.0(9) . . . . ?
C29 Si2 C31 C32 -63.0(9) . . . . ?
C33 Si2 C31 C32 60.3(9) . . . . ?
C28 Si2 C31 C32 177.0(8) . . . . ?
C29 Si2 C33 C34 176.6(7) . . . . ?
C31 Si2 C33 C34 54.0(8) . . . . ?
C28 Si2 C33 C34 -63.4(8) . . . . ?
C18' S1' C1' C2' 177.2(10) . . . . ?
C18' S1' C1' C9' -1.5(7) . . . . ?
C9' C1' C2' C19' -179.4(9) . . . . ?
S1' C1' C2' C19' 1.9(16) . . . . ?
C9' C1' C2' C3' -0.4(10) . . . . ?
S1' C1' C2' C3' -179.1(8) . . . . ?
C1' C2' C3' C4' -178.5(9) . . . . ?
C19' C2' C3' C4' 0.7(15) . . . . ?
C1' C2' C3' C8' 0.4(10) . . . . ?
C19' C2' C3' C8' 179.5(8) . . . . ?
C8' C3' C4' C5' 1.0(13) . . . . ?
C2' C3' C4' C5' 179.8(8) . . . . ?
C3' C4' C5' C6' -2.1(14) . . . . ?
C4' C5' C6' C7' 2.5(14) . . . . ?
C5' C6' C7' C8' -1.7(14) . . . . ?
C6' C7' C8' C3' 0.6(14) . . . . ?
C6' C7' C8' C9' -178.0(10) . . . . ?
C4' C3' C8' C7' -0.2(14) . . . . ?
C2' C3' C8' C7' -179.2(8) . . . . ?
C4' C3' C8' C9' 178.7(8) . . . . ?
C2' C3' C8' C9' -0.3(10) . . . . ?
C2' C1' C9' C10' -177.2(8) . . . . ?
S1' C1' C9' C10' 1.8(10) . . . . ?
C2' C1' C9' C8' 0.2(10) . . . . ?
S1' C1' C9' C8' 179.2(6) . . . . ?
C7' C8' C9' C10' -5(2) . . . . ?
C3' C8' C9' C10' 176.3(11) . . . . ?
C7' C8' C9' C1' 178.8(10) . . . . ?
C3' C8' C9' C1' 0.1(10) . . . . ?
C1' C9' C10' C18' -1.1(11) . . . . ?
C8' C9' C10' C18' -177.2(11) . . . . ?
C1' C9' C10' C11' 179.9(11) . . . . ?
C8' C9' C10' C11' 4(2) . . . . ?
C9' C10' C11' C12' -2(2) . . . . ?
C18' C10' C11' C12' 178.9(10) . . . . ?
C9' C10' C11' C16' 179.6(11) . . . . ?
C18' C10' C11' C16' 0.6(10) . . . . ?
C16' C11' C12' C13' 0.0(14) . . . . ?
C10' C11' C12' C13' -178.0(10) . . . . ?
C11' C12' C13' C14' 0.5(15) . . . . ?
C12' C13' C14' C15' -1.2(16) . . . . ?
C13' C14' C15' C16' 1.3(15) . . . . ?
C14' C15' C16' C11' -0.7(14) . . . . ?
C14' C15' C16' C17' 178.6(9) . . . . ?
C12' C11' C16' C15' 0.1(14) . . . . ?
C10' C11' C16' C15' 178.7(8) . . . . ?
C12' C11' C16' C17' -179.4(8) . . . . ?
C10' C11' C16' C17' -0.8(10) . . . . ?
C15' C16' C17' C18' -178.7(9) . . . . ?
C11' C16' C17' C18' 0.7(10) . . . . ?
C15' C16' C17' C27' 2.9(15) . . . . ?
C11' C16' C17' C27' -177.7(8) . . . . ?
C27' C17' C18' C10' 177.9(9) . . . . ?
C16' C17' C18' C10' -0.3(10) . . . . ?
C27' C17' C18' S1' -1.5(17) . . . . ?
C16' C17' C18' S1' -179.7(8) . . . . ?
C9' C10' C18' C17' -179.5(8) . . . . ?
C11' C10' C18' C17' -0.2(10) . . . . ?
C9' C10' C18' S1' 0.0(10) . . . . ?
C11' C10' C18' S1' 179.3(6) . . . . ?
C1' S1' C18' C17' -179.8(10) . . . . ?
C1' S1' C18' C10' 0.8(7) . . . . ?
C1' C2' C19' C20' 169(33) . . . . ?
C3' C2' C19' C20' -10(34) . . . . ?
C2' C19' C20' Si1' -113(32) . . . . ?
C25' Si1' C20' C19' 44(11) . . . . ?
C21' Si1' C20' C19' -76(11) . . . . ?
C23' Si1' C20' C19' 164(10) . . . . ?
C20' Si1' C21' C22' 46.0(9) . . . . ?
C25' Si1' C21' C22' -71.4(8) . . . . ?
C23' Si1' C21' C22' 163.7(7) . . . . ?
C20' Si1' C23' C24' -174.7(7) . . . . ?
C25' Si1' C23' C24' -57.8(8) . . . . ?
C21' Si1' C23' C24' 66.7(8) . . . . ?
C20' Si1' C25' C26' 61.6(7) . . . . ?
C21' Si1' C25' C26' 179.9(6) . . . . ?
C23' Si1' C25' C26' -55.5(8) . . . . ?
C18' C17' C27' C28' -176(6) . . . . ?
C16' C17' C27' C28' 2(7) . . . . ?
C17' C27' C28' Si2' 11(11) . . . . ?
C33' Si2' C28' C27' 97(5) . . . . ?
C29' Si2' C28' C27' -140(5) . . . . ?
C31' Si2' C28' C27' -22(5) . . . . ?
C28' Si2' C29' C30' -61.3(9) . . . . ?
C33' Si2' C29' C30' 59.7(9) . . . . ?
C31' Si2' C29' C30' -177.7(7) . . . . ?
C28' Si2' C31' C32' -60.5(8) . . . . ?
C33' Si2' C31' C32' -177.9(7) . . . . ?
C29' Si2' C31' C32' 59.0(9) . . . . ?
C28' Si2' C33' C34' -58.0(8) . . . . ?
C29' Si2' C33' C34' 179.5(7) . . . . ?
C31' Si2' C33' C34' 58.2(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.944
_diffrn_reflns_theta_full        60.00
_diffrn_measured_fraction_theta_full 0.944
_refine_diff_density_max         1.101
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.129
_database_code_depnum_ccdc_archive 'CCDC 1000354'
#######################################################################
#
#                 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_cu_mh128_0m

_audit_creation_method           SHELXTL
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H50 S3 Si2'
_chemical_formula_weight         731.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   7.5217(4)
_cell_length_b                   14.0563(8)
_cell_length_c                   20.3360(11)
_cell_angle_alpha                73.188(4)
_cell_angle_beta                 81.718(4)
_cell_angle_gamma                82.685(4)
_cell_volume                     2028.36(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8568
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      66.74

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             780
_exptl_absorpt_coefficient_mu    2.449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5910
_exptl_absorpt_correction_T_max  0.9759
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24367
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.28
_diffrn_reflns_theta_max         66.91
_reflns_number_total             6946
_reflns_number_gt                5569
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0701P)²+1.7193P] 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         6946
_refine_ls_number_parameters     452
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1330
_refine_ls_wR_factor_gt          0.1232
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si -0.07901(12) 0.28549(6) 0.44065(4) 0.0353(2) Uani 1 1 d . . .
Si2 Si 0.26589(11) 0.01420(5) -0.18449(4) 0.02575(19) Uani 1 1 d . . .
S1 S 0.29481(9) 0.57790(4) -0.02467(3) 0.02274(16) Uani 1 1 d . . .
S2 S 0.08381(9) 0.36363(4) 0.15467(3) 0.02433(17) Uani 1 1 d . . .
S3 S 0.16952(9) 0.28671(4) -0.01377(3) 0.02366(17) Uani 1 1 d . . .
C1 C 0.2127(3) 0.52090(18) 0.06094(13) 0.0218(5) Uani 1 1 d . . .
C2 C 0.1669(4) 0.42166(18) 0.06940(13) 0.0225(5) Uani 1 1 d . . .
C3 C 0.1970(4) 0.39410(18) 0.00930(13) 0.0212(5) Uani 1 1 d . . .
C4 C 0.2689(3) 0.47086(17) -0.04853(13) 0.0213(5) Uani 1 1 d . . .
C5 C 0.1813(4) 0.54918(18) 0.12099(13) 0.0220(6) Uani 1 1 d . . .
C6 C 0.1101(4) 0.47126(18) 0.17786(13) 0.0226(6) Uani 1 1 d . . .
C7 C 0.0827(4) 0.49842(19) 0.23811(13) 0.0241(6) Uani 1 1 d . B .
C8 C 0.1359(4) 0.60095(19) 0.22012(14) 0.0252(6) Uani 1 1 d . . .
C9 C 0.1988(4) 0.63180(19) 0.14879(13) 0.0233(6) Uani 1 1 d . . .
C10 C 0.2640(4) 0.72393(19) 0.11931(15) 0.0275(6) Uani 1 1 d . . .
H10A H 0.3059 0.7448 0.0714 0.033 Uiso 1 1 calc R . .
C11 C 0.2666(4) 0.7855(2) 0.16209(16) 0.0329(7) Uani 1 1 d . . .
H11A H 0.3127 0.8488 0.1431 0.040 Uiso 1 1 calc R . .
C12 C 0.2036(4) 0.7563(2) 0.23127(16) 0.0343(7) Uani 1 1 d . . .
H12A H 0.2061 0.8001 0.2589 0.041 Uiso 1 1 calc R . .
C13 C 0.1366(4) 0.6641(2) 0.26146(15) 0.0304(6) Uani 1 1 d . . .
H13A H 0.0924 0.6447 0.3091 0.037 Uiso 1 1 calc R . .
C14 C 0.2996(4) 0.44407(18) -0.10876(13) 0.0220(5) Uani 1 1 d . . .
C15 C 0.2528(4) 0.34419(18) -0.09906(13) 0.0227(6) Uani 1 1 d . . .
C16 C 0.2886(4) 0.31697(18) -0.15937(13) 0.0230(6) Uani 1 1 d . . .
C17 C 0.3604(4) 0.40361(19) -0.21243(13) 0.0240(6) Uani 1 1 d . . .
C18 C 0.3682(4) 0.48116(18) -0.18142(13) 0.0226(6) Uani 1 1 d . . .
C19 C 0.4365(4) 0.56969(19) -0.21956(14) 0.0273(6) Uani 1 1 d . . .
H19A H 0.4423 0.6216 -0.1988 0.033 Uiso 1 1 calc R . .
C20 C 0.4968(4) 0.5811(2) -0.28906(15) 0.0328(7) Uani 1 1 d . . .
H20A H 0.5440 0.6416 -0.3162 0.039 Uiso 1 1 calc R . .
C21 C 0.4891(4) 0.5058(2) -0.31923(14) 0.0334(7) Uani 1 1 d . . .
H21A H 0.5324 0.5152 -0.3667 0.040 Uiso 1 1 calc R . .
C22 C 0.4192(4) 0.4165(2) -0.28171(14) 0.0301(6) Uani 1 1 d . . .
H22A H 0.4121 0.3656 -0.3032 0.036 Uiso 1 1 calc R . .
C23 C 0.0279(4) 0.43760(19) 0.30471(14) 0.0260(6) Uani 1 1 d . . .
C24 C -0.0135(4) 0.3808(2) 0.36052(14) 0.0306(6) Uani 1 1 d . B .
C25 C -0.2325(4) 0.2053(2) 0.41960(15) 0.0341(7) Uani 1 1 d . B .
H25A H -0.3563 0.2406 0.4225 0.041 Uiso 1 1 calc R . .
C26 C -0.1931(6) 0.1937(3) 0.3463(2) 0.0638(11) Uani 1 1 d . . .
H26A H -0.2783 0.1510 0.3396 0.096 Uiso 1 1 calc R B .
H26B H -0.0697 0.1633 0.3395 0.096 Uiso 1 1 calc R . .
H26C H -0.2063 0.2595 0.3128 0.096 Uiso 1 1 calc R . .
C27 C -0.2438(5) 0.1025(2) 0.47258(19) 0.0483(9) Uani 1 1 d . . .
H27A H -0.3252 0.0643 0.4588 0.072 Uiso 1 1 calc R B .
H27B H -0.2901 0.1111 0.5183 0.072 Uiso 1 1 calc R . .
H27C H -0.1234 0.0664 0.4745 0.072 Uiso 1 1 calc R . .
C28 C 0.1377(6) 0.2080(4) 0.4709(2) 0.0765(15) Uani 1 1 d . B .
H28A H 0.1015 0.1531 0.5127 0.092 Uiso 1 1 calc R . .
C29 C 0.2571(7) 0.2699(5) 0.4929(3) 0.119(3) Uani 1 1 d . . .
H29A H 0.3668 0.2287 0.5080 0.179 Uiso 1 1 calc R B .
H29B H 0.1918 0.2940 0.5311 0.179 Uiso 1 1 calc R . .
H29C H 0.2896 0.3269 0.4538 0.179 Uiso 1 1 calc R . .
C30 C 0.2392(6) 0.1591(3) 0.4164(3) 0.0888(17) Uani 1 1 d . . .
H30A H 0.3470 0.1187 0.4343 0.133 Uiso 1 1 calc R B .
H30B H 0.2751 0.2110 0.3743 0.133 Uiso 1 1 calc R . .
H30C H 0.1606 0.1163 0.4058 0.133 Uiso 1 1 calc R . .
C32 C -0.2498(8) 0.2805(5) 0.5760(2) 0.098(2) Uani 1 1 d . . .
H32A H -0.3020 0.3209 0.6073 0.148 Uiso 1 1 calc R A 1
H32B H -0.1448 0.2379 0.5946 0.148 Uiso 1 1 calc R A 1
H32C H -0.3400 0.2388 0.5717 0.148 Uiso 1 1 calc R A 1
C31 C -0.1920(9) 0.3484(4) 0.5058(2) 0.098(2) Uani 0.422(11) 1 d PD B 1
H31A H -0.3134 0.3564 0.4892 0.117 Uiso 0.422(11) 1 calc PR B 1
C33 C -0.1819(17) 0.4648(7) 0.4923(5) 0.068(4) Uani 0.422(11) 1 d PD B 1
H33A H -0.2494 0.4865 0.5311 0.102 Uiso 0.422(11) 1 calc PR B 1
H33B H -0.2343 0.5010 0.4496 0.102 Uiso 0.422(11) 1 calc PR B 1
H33C H -0.0556 0.4787 0.4877 0.102 Uiso 0.422(11) 1 calc PR B 1
C31A C -0.1920(9) 0.3484(4) 0.5058(2) 0.098(2) Uani 0.578(11) 1 d PD B 2
H31B H -0.0919 0.3813 0.5152 0.117 Uiso 0.578(11) 1 calc PR B 2
C33A C -0.3112(10) 0.4213(6) 0.4882(3) 0.059(3) Uani 0.578(11) 1 d PD B 2
H33D H -0.3586 0.4460 0.5282 0.089 Uiso 0.578(11) 1 calc PR B 2
H33E H -0.4098 0.3989 0.4714 0.089 Uiso 0.578(11) 1 calc PR B 2
H33F H -0.2568 0.4750 0.4514 0.089 Uiso 0.578(11) 1 calc PR B 2
C34 C 0.2735(4) 0.22270(19) -0.16905(13) 0.0242(6) Uani 1 1 d . . .
C35 C 0.2674(4) 0.1408(2) -0.17555(13) 0.0275(6) Uani 1 1 d . . .
C36 C 0.4408(4) -0.0681(2) -0.13064(17) 0.0390(7) Uani 1 1 d . . .
H36A H 0.5576 -0.0382 -0.1495 0.047 Uiso 1 1 calc R . .
C37 C 0.4094(6) -0.0686(4) -0.0546(2) 0.0823(16) Uani 1 1 d . . .
H37A H 0.5041 -0.1129 -0.0296 0.124 Uiso 1 1 calc R . .
H37B H 0.2914 -0.0924 -0.0342 0.124 Uiso 1 1 calc R . .
H37C H 0.4125 -0.0007 -0.0510 0.124 Uiso 1 1 calc R . .
C38 C 0.4687(6) -0.1743(3) -0.1391(3) 0.0862(17) Uani 1 1 d . . .
H38A H 0.5605 -0.2138 -0.1102 0.129 Uiso 1 1 calc R . .
H38B H 0.5087 -0.1713 -0.1876 0.129 Uiso 1 1 calc R . .
H38C H 0.3548 -0.2054 -0.1248 0.129 Uiso 1 1 calc R . .
C39 C 0.0271(4) -0.0217(2) -0.15755(14) 0.0294(6) Uani 1 1 d . . .
H39A H -0.0500 0.0304 -0.1885 0.035 Uiso 1 1 calc R . .
C40 C -0.0454(4) -0.0194(2) -0.08390(15) 0.0368(7) Uani 1 1 d . . .
H40A H -0.1693 -0.0387 -0.0735 0.055 Uiso 1 1 calc R . .
H40B H -0.0443 0.0481 -0.0796 0.055 Uiso 1 1 calc R . .
H40C H 0.0307 -0.0663 -0.0514 0.055 Uiso 1 1 calc R . .
C41 C -0.0025(5) -0.1214(2) -0.16893(19) 0.0438(8) Uani 1 1 d . . .
H41A H -0.1290 -0.1348 -0.1545 0.066 Uiso 1 1 calc R . .
H41B H 0.0754 -0.1750 -0.1415 0.066 Uiso 1 1 calc R . .
H41C H 0.0271 -0.1180 -0.2180 0.066 Uiso 1 1 calc R . .
C42 C 0.3349(5) 0.0196(2) -0.27823(15) 0.0438(8) Uani 1 1 d . . .
H42A H 0.3384 -0.0498 -0.2823 0.053 Uiso 1 1 calc R . .
C43 C 0.1985(7) 0.0842(3) -0.32495(18) 0.0718(13) Uani 1 1 d . . .
H43A H 0.2401 0.0854 -0.3731 0.108 Uiso 1 1 calc R . .
H43B H 0.1863 0.1523 -0.3203 0.108 Uiso 1 1 calc R . .
H43C H 0.0813 0.0565 -0.3115 0.108 Uiso 1 1 calc R . .
C44 C 0.5259(6) 0.0534(3) -0.3024(2) 0.0738(14) Uani 1 1 d . . .
H44A H 0.5574 0.0559 -0.3513 0.111 Uiso 1 1 calc R . .
H44B H 0.6125 0.0060 -0.2749 0.111 Uiso 1 1 calc R . .
H44C H 0.5296 0.1199 -0.2965 0.111 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 C24 1.835(3) . ?
Si1 C31 1.850(4) . ?
Si1 C25 1.881(3) . ?
Si1 C28 1.916(5) . ?
Si2 C35 1.842(3) . ?
Si2 C42 1.884(3) . ?
Si2 C36 1.888(3) . ?
Si2 C39 1.889(3) . ?
S1 C4 1.750(2) . ?
S1 C1 1.750(3) . ?
S2 C2 1.750(3) . ?
S2 C6 1.751(2) . ?
S3 C3 1.749(2) . ?
S3 C15 1.749(3) . ?
C1 C5 1.371(4) . ?
C1 C2 1.435(4) . ?
C2 C3 1.366(4) . ?
C3 C4 1.439(3) . ?
C4 C14 1.363(4) . ?
C5 C6 1.436(4) . ?
C5 C9 1.458(4) . ?
C6 C7 1.367(4) . ?
C7 C23 1.412(4) . ?
C7 C8 1.473(4) . ?
C8 C13 1.388(4) . ?
C8 C9 1.416(4) . ?
C9 C10 1.380(4) . ?
C10 C11 1.397(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.377(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.388(4) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C15 1.442(4) . ?
C14 C18 1.458(4) . ?
C15 C16 1.369(4) . ?
C16 C34 1.416(4) . ?
C16 C17 1.476(4) . ?
C17 C22 1.381(4) . ?
C17 C18 1.419(4) . ?
C18 C19 1.380(4) . ?
C19 C20 1.390(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.379(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.390(4) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 C24 1.208(4) . ?
C25 C26 1.529(5) . ?
C25 C27 1.537(4) . ?
C25 H25A 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.517(6) . ?
C28 C30 1.532(7) . ?
C28 H28A 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 C31 1.509(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C31 C33 1.588(9) . ?
C31 H31A 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C34 C35 1.203(4) . ?
C36 C37 1.529(5) . ?
C36 C38 1.535(5) . ?
C36 H36A 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.526(4) . ?
C39 C41 1.532(4) . ?
C39 H39A 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.525(5) . ?
C42 C44 1.539(5) . ?
C42 H42A 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 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
C24 Si1 C31 108.76(18) . . ?
C24 Si1 C25 107.58(13) . . ?
C31 Si1 C25 111.9(2) . . ?
C24 Si1 C28 107.13(15) . . ?
C31 Si1 C28 110.8(3) . . ?
C25 Si1 C28 110.48(17) . . ?
C35 Si2 C42 107.67(13) . . ?
C35 Si2 C36 106.89(13) . . ?
C42 Si2 C36 109.28(15) . . ?
C35 Si2 C39 106.99(12) . . ?
C42 Si2 C39 110.42(15) . . ?
C36 Si2 C39 115.26(13) . . ?
C4 S1 C1 90.59(12) . . ?
C2 S2 C6 89.51(12) . . ?
C3 S3 C15 89.62(12) . . ?
C5 C1 C2 113.3(2) . . ?
C5 C1 S1 135.0(2) . . ?
C2 C1 S1 111.75(19) . . ?
C3 C2 C1 113.1(2) . . ?
C3 C2 S2 134.5(2) . . ?
C1 C2 S2 112.38(19) . . ?
C2 C3 C4 112.8(2) . . ?
C2 C3 S3 134.9(2) . . ?
C4 C3 S3 112.31(18) . . ?
C14 C4 C3 113.3(2) . . ?
C14 C4 S1 135.0(2) . . ?
C3 C4 S1 111.74(18) . . ?
C1 C5 C6 111.5(2) . . ?
C1 C5 C9 141.9(2) . . ?
C6 C5 C9 106.6(2) . . ?
C7 C6 C5 111.6(2) . . ?
C7 C6 S2 135.1(2) . . ?
C5 C6 S2 113.32(18) . . ?
C6 C7 C23 126.7(2) . . ?
C6 C7 C8 105.9(2) . . ?
C23 C7 C8 127.2(2) . . ?
C13 C8 C9 120.2(3) . . ?
C13 C8 C7 130.3(3) . . ?
C9 C8 C7 109.5(2) . . ?
C10 C9 C8 121.0(2) . . ?
C10 C9 C5 132.6(2) . . ?
C8 C9 C5 106.4(2) . . ?
C9 C10 C11 117.9(3) . . ?
C9 C10 H10A 121.1 . . ?
C11 C10 H10A 121.1 . . ?
C12 C11 C10 121.3(3) . . ?
C12 C11 H11A 119.3 . . ?
C10 C11 H11A 119.3 . . ?
C11 C12 C13 121.4(3) . . ?
C11 C12 H12A 119.3 . . ?
C13 C12 H12A 119.3 . . ?
C12 C13 C8 118.2(3) . . ?
C12 C13 H13A 120.9 . . ?
C8 C13 H13A 120.9 . . ?
C4 C14 C15 111.7(2) . . ?
C4 C14 C18 141.7(2) . . ?
C15 C14 C18 106.6(2) . . ?
C16 C15 C14 111.3(2) . . ?
C16 C15 S3 135.6(2) . . ?
C14 C15 S3 113.09(19) . . ?
C15 C16 C34 127.6(2) . . ?
C15 C16 C17 106.3(2) . . ?
C34 C16 C17 125.9(2) . . ?
C22 C17 C18 120.2(2) . . ?
C22 C17 C16 130.7(2) . . ?
C18 C17 C16 109.1(2) . . ?
C19 C18 C17 120.7(2) . . ?
C19 C18 C14 132.6(2) . . ?
C17 C18 C14 106.7(2) . . ?
C18 C19 C20 118.4(2) . . ?
C18 C19 H19A 120.8 . . ?
C20 C19 H19A 120.8 . . ?
C21 C20 C19 120.9(3) . . ?
C21 C20 H20A 119.5 . . ?
C19 C20 H20A 119.5 . . ?
C20 C21 C22 121.5(3) . . ?
C20 C21 H21A 119.3 . . ?
C22 C21 H21A 119.3 . . ?
C17 C22 C21 118.3(3) . . ?
C17 C22 H22A 120.8 . . ?
C21 C22 H22A 120.8 . . ?
C24 C23 C7 176.1(3) . . ?
C23 C24 Si1 174.3(2) . . ?
C26 C25 C27 110.2(3) . . ?
C26 C25 Si1 114.6(2) . . ?
C27 C25 Si1 113.3(2) . . ?
C26 C25 H25A 106.0 . . ?
C27 C25 H25A 106.0 . . ?
Si1 C25 H25A 106.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C30 111.8(4) . . ?
C29 C28 Si1 111.1(4) . . ?
C30 C28 Si1 112.0(3) . . ?
C29 C28 H28A 107.2 . . ?
C30 C28 H28A 107.2 . . ?
Si1 C28 H28A 107.2 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C32 C31 C33 122.9(5) . . ?
C32 C31 Si1 115.8(4) . . ?
C33 C31 Si1 119.7(4) . . ?
C32 C31 H31A 94.3 . . ?
C33 C31 H31A 94.3 . . ?
Si1 C31 H31A 94.3 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C35 C34 C16 176.9(3) . . ?
C34 C35 Si2 178.0(3) . . ?
C37 C36 C38 111.9(4) . . ?
C37 C36 Si2 113.7(2) . . ?
C38 C36 Si2 112.7(3) . . ?
C37 C36 H36A 105.9 . . ?
C38 C36 H36A 105.9 . . ?
Si2 C36 H36A 105.9 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C41 110.3(2) . . ?
C40 C39 Si2 113.9(2) . . ?
C41 C39 Si2 113.8(2) . . ?
C40 C39 H39A 106.0 . . ?
C41 C39 H39A 106.0 . . ?
Si2 C39 H39A 106.0 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C44 111.4(3) . . ?
C43 C42 Si2 112.2(2) . . ?
C44 C42 Si2 111.5(2) . . ?
C43 C42 H42A 107.1 . . ?
C44 C42 H42A 107.1 . . ?
Si2 C42 H42A 107.1 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 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
C4 S1 C1 C5 -179.7(3) . . . . ?
C4 S1 C1 C2 -0.1(2) . . . . ?
C5 C1 C2 C3 179.5(2) . . . . ?
S1 C1 C2 C3 -0.1(3) . . . . ?
C5 C1 C2 S2 -0.2(3) . . . . ?
S1 C1 C2 S2 -179.81(13) . . . . ?
C6 S2 C2 C3 -179.4(3) . . . . ?
C6 S2 C2 C1 0.1(2) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
S2 C2 C3 C4 180.0(2) . . . . ?
C1 C2 C3 S3 -180.0(2) . . . . ?
S2 C2 C3 S3 -0.4(5) . . . . ?
C15 S3 C3 C2 -179.6(3) . . . . ?
C15 S3 C3 C4 0.0(2) . . . . ?
C2 C3 C4 C14 180.0(2) . . . . ?
S3 C3 C4 C14 0.2(3) . . . . ?
C2 C3 C4 S1 -0.5(3) . . . . ?
S3 C3 C4 S1 179.78(13) . . . . ?
C1 S1 C4 C14 179.8(3) . . . . ?
C1 S1 C4 C3 0.4(2) . . . . ?
C2 C1 C5 C6 0.1(3) . . . . ?
S1 C1 C5 C6 179.6(2) . . . . ?
C2 C1 C5 C9 178.2(3) . . . . ?
S1 C1 C5 C9 -2.3(6) . . . . ?
C1 C5 C6 C7 178.6(2) . . . . ?
C9 C5 C6 C7 -0.2(3) . . . . ?
C1 C5 C6 S2 0.0(3) . . . . ?
C9 C5 C6 S2 -178.74(17) . . . . ?
C2 S2 C6 C7 -178.2(3) . . . . ?
C2 S2 C6 C5 -0.1(2) . . . . ?
C5 C6 C7 C23 -174.7(3) . . . . ?
S2 C6 C7 C23 3.5(5) . . . . ?
C5 C6 C7 C8 1.0(3) . . . . ?
S2 C6 C7 C8 179.1(2) . . . . ?
C6 C7 C8 C13 -179.5(3) . . . . ?
C23 C7 C8 C13 -3.9(5) . . . . ?
C6 C7 C8 C9 -1.4(3) . . . . ?
C23 C7 C8 C9 174.2(3) . . . . ?
C13 C8 C9 C10 1.0(4) . . . . ?
C7 C8 C9 C10 -177.3(2) . . . . ?
C13 C8 C9 C5 179.6(2) . . . . ?
C7 C8 C9 C5 1.3(3) . . . . ?
C1 C5 C9 C10 -0.4(6) . . . . ?
C6 C5 C9 C10 177.7(3) . . . . ?
C1 C5 C9 C8 -178.8(3) . . . . ?
C6 C5 C9 C8 -0.7(3) . . . . ?
C8 C9 C10 C11 0.2(4) . . . . ?
C5 C9 C10 C11 -178.0(3) . . . . ?
C9 C10 C11 C12 -1.0(4) . . . . ?
C10 C11 C12 C13 0.6(4) . . . . ?
C11 C12 C13 C8 0.6(4) . . . . ?
C9 C8 C13 C12 -1.3(4) . . . . ?
C7 C8 C13 C12 176.5(3) . . . . ?
C3 C4 C14 C15 -0.4(3) . . . . ?
S1 C4 C14 C15 -179.8(2) . . . . ?
C3 C4 C14 C18 -178.7(3) . . . . ?
S1 C4 C14 C18 1.9(6) . . . . ?
C4 C14 C15 C16 -178.4(2) . . . . ?
C18 C14 C15 C16 0.6(3) . . . . ?
C4 C14 C15 S3 0.4(3) . . . . ?
C18 C14 C15 S3 179.32(17) . . . . ?
C3 S3 C15 C16 178.1(3) . . . . ?
C3 S3 C15 C14 -0.2(2) . . . . ?
C14 C15 C16 C34 174.9(3) . . . . ?
S3 C15 C16 C34 -3.5(5) . . . . ?
C14 C15 C16 C17 -0.9(3) . . . . ?
S3 C15 C16 C17 -179.3(2) . . . . ?
C15 C16 C17 C22 179.4(3) . . . . ?
C34 C16 C17 C22 3.5(5) . . . . ?
C15 C16 C17 C18 0.9(3) . . . . ?
C34 C16 C17 C18 -175.0(3) . . . . ?
C22 C17 C18 C19 -0.9(4) . . . . ?
C16 C17 C18 C19 177.8(2) . . . . ?
C22 C17 C18 C14 -179.2(2) . . . . ?
C16 C17 C18 C14 -0.6(3) . . . . ?
C4 C14 C18 C19 0.3(6) . . . . ?
C15 C14 C18 C19 -178.0(3) . . . . ?
C4 C14 C18 C17 178.4(3) . . . . ?
C15 C14 C18 C17 0.0(3) . . . . ?
C17 C18 C19 C20 0.3(4) . . . . ?
C14 C18 C19 C20 178.1(3) . . . . ?
C18 C19 C20 C21 -0.2(4) . . . . ?
C19 C20 C21 C22 0.7(5) . . . . ?
C18 C17 C22 C21 1.4(4) . . . . ?
C16 C17 C22 C21 -176.9(3) . . . . ?
C20 C21 C22 C17 -1.3(4) . . . . ?
C6 C7 C23 C24 33(5) . . . . ?
C8 C7 C23 C24 -142(4) . . . . ?
C7 C23 C24 Si1 -39(7) . . . . ?
C31 Si1 C24 C23 -151(3) . . . . ?
C25 Si1 C24 C23 -29(3) . . . . ?
C28 Si1 C24 C23 90(3) . . . . ?
C24 Si1 C25 C26 31.5(3) . . . . ?
C31 Si1 C25 C26 150.9(3) . . . . ?
C28 Si1 C25 C26 -85.2(3) . . . . ?
C24 Si1 C25 C27 159.2(2) . . . . ?
C31 Si1 C25 C27 -81.4(3) . . . . ?
C28 Si1 C25 C27 42.5(3) . . . . ?
C24 Si1 C28 C29 67.1(4) . . . . ?
C31 Si1 C28 C29 -51.4(4) . . . . ?
C25 Si1 C28 C29 -176.0(3) . . . . ?
C24 Si1 C28 C30 -58.7(3) . . . . ?
C31 Si1 C28 C30 -177.2(3) . . . . ?
C25 Si1 C28 C30 58.2(3) . . . . ?
C24 Si1 C31 C32 -178.1(4) . . . . ?
C25 Si1 C31 C32 63.2(5) . . . . ?
C28 Si1 C31 C32 -60.6(5) . . . . ?
C24 Si1 C31 C33 -12.4(8) . . . . ?
C25 Si1 C31 C33 -131.1(7) . . . . ?
C28 Si1 C31 C33 105.1(7) . . . . ?
C15 C16 C34 C35 -69(6) . . . . ?
C17 C16 C34 C35 106(6) . . . . ?
C16 C34 C35 Si2 -14(12) . . . . ?
C42 Si2 C35 C34 -98(7) . . . . ?
C36 Si2 C35 C34 19(7) . . . . ?
C39 Si2 C35 C34 143(7) . . . . ?
C35 Si2 C36 C37 57.2(3) . . . . ?
C42 Si2 C36 C37 173.5(3) . . . . ?
C39 Si2 C36 C37 -61.5(3) . . . . ?
C35 Si2 C36 C38 -174.0(3) . . . . ?
C42 Si2 C36 C38 -57.8(3) . . . . ?
C39 Si2 C36 C38 67.2(3) . . . . ?
C35 Si2 C39 C40 -58.3(2) . . . . ?
C42 Si2 C39 C40 -175.2(2) . . . . ?
C36 Si2 C39 C40 60.4(2) . . . . ?
C35 Si2 C39 C41 174.1(2) . . . . ?
C42 Si2 C39 C41 57.2(2) . . . . ?
C36 Si2 C39 C41 -67.2(3) . . . . ?
C35 Si2 C42 C43 -64.8(3) . . . . ?
C36 Si2 C42 C43 179.4(3) . . . . ?
C39 Si2 C42 C43 51.6(3) . . . . ?
C35 Si2 C42 C44 60.9(3) . . . . ?
C36 Si2 C42 C44 -54.8(3) . . . . ?
C39 Si2 C42 C44 177.4(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.966
_diffrn_reflns_theta_full        66.91
_diffrn_measured_fraction_theta_full 0.966
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.062
_database_code_depnum_ccdc_archive 'CCDC 1000355'
#######################################################################
#
#                 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_as501

_audit_creation_method           SHELXLTL
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H8 O2 S'
_chemical_formula_weight         288.30

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pca2(1)

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

_cell_length_a                   15.913(6)
_cell_length_b                   11.398(4)
_cell_length_c                   6.921(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1255.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1686
_cell_measurement_theta_min      3.12
_cell_measurement_theta_max      26.81

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             592
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9599
_exptl_absorpt_correction_T_max  0.9797
_exptl_absorpt_process_details   SADABS

_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5496
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_sigmaI/netI    0.0889
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         26.00
_reflns_number_total             2112
_reflns_number_gt                1445
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of 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)+(0.0453P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0042(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(15)
_refine_ls_number_reflns         2112
_refine_ls_number_parameters     191
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1145
_refine_ls_wR_factor_gt          0.1001
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.37420(6) 0.24594(10) 0.22408(19) 0.0187(3) Uani 1 1 d . . .
O1 O 0.28862(19) -0.0243(3) 0.3301(5) 0.0245(8) Uani 1 1 d . . .
O2 O 0.42827(19) 0.5347(3) 0.1336(5) 0.0249(8) Uani 1 1 d . . .
C1 C 0.2771(2) 0.1822(4) 0.2400(7) 0.0156(10) Uani 1 1 d . . .
C2 C 0.2470(3) 0.0616(4) 0.2923(7) 0.0232(12) Uani 1 1 d . . .
C3 C 0.1534(3) 0.0749(4) 0.2914(6) 0.0168(11) Uani 1 1 d . . .
C4 C 0.0934(3) -0.0070(4) 0.3423(7) 0.0205(11) Uani 1 1 d . . .
H4A H 0.1091 -0.0844 0.3783 0.025 Uiso 1 1 calc R . .
C5 C 0.0086(3) 0.0275(4) 0.3395(7) 0.0213(11) Uani 1 1 d . . .
H5A H -0.0339 -0.0266 0.3763 0.026 Uiso 1 1 calc R . .
C6 C -0.0132(3) 0.1402(3) 0.2832(6) 0.0198(11) Uani 1 1 d . . .
H6A H -0.0709 0.1617 0.2792 0.024 Uiso 1 1 calc R . .
C7 C 0.0479(3) 0.2234(4) 0.2320(7) 0.0186(10) Uani 1 1 d . . .
H7A H 0.0321 0.3002 0.1927 0.022 Uiso 1 1 calc R . .
C8 C 0.1314(3) 0.1914(3) 0.2399(8) 0.0152(9) Uani 1 1 d . . .
C9 C 0.2103(2) 0.2572(3) 0.2135(8) 0.0141(8) Uani 1 1 d . . .
C10 C 0.2389(3) 0.3728(4) 0.1766(6) 0.0157(11) Uani 1 1 d . . .
C11 C 0.2062(3) 0.4931(4) 0.1444(7) 0.0157(10) Uani 1 1 d . . .
C12 C 0.1259(3) 0.5374(4) 0.1380(7) 0.0191(11) Uani 1 1 d . . .
H12A H 0.0783 0.4876 0.1512 0.023 Uiso 1 1 calc R . .
C13 C 0.1167(3) 0.6596(4) 0.1110(7) 0.0242(11) Uani 1 1 d . . .
H13A H 0.0619 0.6925 0.1064 0.029 Uiso 1 1 calc R . .
C14 C 0.1859(3) 0.7326(4) 0.0911(7) 0.0237(12) Uani 1 1 d . . .
H14A H 0.1778 0.8144 0.0715 0.028 Uiso 1 1 calc R . .
C15 C 0.2668(3) 0.6875(4) 0.0993(6) 0.0202(11) Uani 1 1 d . . .
H15A H 0.3142 0.7376 0.0878 0.024 Uiso 1 1 calc R . .
C16 C 0.2768(3) 0.5677(4) 0.1248(7) 0.0159(10) Uani 1 1 d . . .
C17 C 0.3566(3) 0.4989(4) 0.1440(7) 0.0171(10) Uani 1 1 d . . .
C18 C 0.3263(3) 0.3769(4) 0.1780(6) 0.0172(11) Uani 1 1 d . . .


_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
S1 C18 1.706(4) . ?
S1 C1 1.711(4) . ?
O1 C2 1.211(5) . ?
O2 C17 1.214(5) . ?
C1 C9 1.376(5) . ?
C1 C2 1.499(6) . ?
C2 C3 1.498(7) . ?
C3 C4 1.380(6) . ?
C3 C8 1.418(6) . ?
C4 C5 1.407(7) . ?
C4 H4A 0.9500 . ?
C5 C6 1.387(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.404(6) . ?
C6 H6A 0.9500 . ?
C7 C8 1.378(6) . ?
C7 H7A 0.9500 . ?
C8 C9 1.474(6) . ?
C9 C10 1.417(6) . ?
C10 C18 1.392(6) . ?
C10 C11 1.484(6) . ?
C11 C12 1.374(6) . ?
C11 C16 1.416(6) . ?
C12 C13 1.414(6) . ?
C12 H12A 0.9500 . ?
C13 C14 1.387(6) . ?
C13 H13A 0.9500 . ?
C14 C15 1.387(6) . ?
C14 H14A 0.9500 . ?
C15 C16 1.387(6) . ?
C15 H15A 0.9500 . ?
C16 C17 1.497(6) . ?
C17 C18 1.490(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C18 S1 C1 88.9(2) . . ?
C9 C1 C2 110.8(4) . . ?
C9 C1 S1 115.2(3) . . ?
C2 C1 S1 133.8(3) . . ?
O1 C2 C3 128.8(4) . . ?
O1 C2 C1 128.3(4) . . ?
C3 C2 C1 102.9(4) . . ?
C4 C3 C8 121.7(4) . . ?
C4 C3 C2 128.2(4) . . ?
C8 C3 C2 110.0(4) . . ?
C3 C4 C5 118.1(4) . . ?
C3 C4 H4A 120.9 . . ?
C5 C4 H4A 120.9 . . ?
C6 C5 C4 120.2(4) . . ?
C6 C5 H5A 119.9 . . ?
C4 C5 H5A 119.9 . . ?
C5 C6 C7 121.6(4) . . ?
C5 C6 H6A 119.2 . . ?
C7 C6 H6A 119.2 . . ?
C8 C7 C6 118.6(4) . . ?
C8 C7 H7A 120.7 . . ?
C6 C7 H7A 120.7 . . ?
C7 C8 C3 119.7(4) . . ?
C7 C8 C9 132.9(4) . . ?
C3 C8 C9 107.3(4) . . ?
C1 C9 C10 110.7(4) . . ?
C1 C9 C8 109.0(3) . . ?
C10 C9 C8 140.3(4) . . ?
C18 C10 C9 110.6(4) . . ?
C18 C10 C11 108.7(4) . . ?
C9 C10 C11 140.7(4) . . ?
C12 C11 C16 121.0(4) . . ?
C12 C11 C10 132.1(4) . . ?
C16 C11 C10 106.9(4) . . ?
C11 C12 C13 117.5(4) . . ?
C11 C12 H12A 121.2 . . ?
C13 C12 H12A 121.2 . . ?
C14 C13 C12 121.5(4) . . ?
C14 C13 H13A 119.3 . . ?
C12 C13 H13A 119.3 . . ?
C13 C14 C15 120.7(4) . . ?
C13 C14 H14A 119.7 . . ?
C15 C14 H14A 119.7 . . ?
C16 C15 C14 118.5(4) . . ?
C16 C15 H15A 120.7 . . ?
C14 C15 H15A 120.7 . . ?
C15 C16 C11 120.8(4) . . ?
C15 C16 C17 128.6(4) . . ?
C11 C16 C17 110.5(4) . . ?
O2 C17 C18 128.8(4) . . ?
O2 C17 C16 128.0(4) . . ?
C18 C17 C16 103.2(4) . . ?
C10 C18 C17 110.7(4) . . ?
C10 C18 S1 114.7(3) . . ?
C17 C18 S1 134.6(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C18 S1 C1 C9 -0.6(4) . . . . ?
C18 S1 C1 C2 -175.1(5) . . . . ?
C9 C1 C2 O1 -178.0(5) . . . . ?
S1 C1 C2 O1 -3.4(9) . . . . ?
C9 C1 C2 C3 0.5(5) . . . . ?
S1 C1 C2 C3 175.1(4) . . . . ?
O1 C2 C3 C4 3.3(8) . . . . ?
C1 C2 C3 C4 -175.2(5) . . . . ?
O1 C2 C3 C8 179.5(5) . . . . ?
C1 C2 C3 C8 1.0(5) . . . . ?
C8 C3 C4 C5 0.9(7) . . . . ?
C2 C3 C4 C5 176.7(5) . . . . ?
C3 C4 C5 C6 1.2(7) . . . . ?
C4 C5 C6 C7 -1.4(7) . . . . ?
C5 C6 C7 C8 -0.5(8) . . . . ?
C6 C7 C8 C3 2.6(9) . . . . ?
C6 C7 C8 C9 -173.9(5) . . . . ?
C4 C3 C8 C7 -2.8(8) . . . . ?
C2 C3 C8 C7 -179.4(5) . . . . ?
C4 C3 C8 C9 174.5(4) . . . . ?
C2 C3 C8 C9 -2.1(6) . . . . ?
C2 C1 C9 C10 176.2(4) . . . . ?
S1 C1 C9 C10 0.4(6) . . . . ?
C2 C1 C9 C8 -1.7(6) . . . . ?
S1 C1 C9 C8 -177.5(4) . . . . ?
C7 C8 C9 C1 179.2(6) . . . . ?
C3 C8 C9 C1 2.4(6) . . . . ?
C7 C8 C9 C10 2.2(13) . . . . ?
C3 C8 C9 C10 -174.6(6) . . . . ?
C1 C9 C10 C18 0.0(6) . . . . ?
C8 C9 C10 C18 176.9(6) . . . . ?
C1 C9 C10 C11 -176.7(6) . . . . ?
C8 C9 C10 C11 0.2(13) . . . . ?
C18 C10 C11 C12 -177.2(5) . . . . ?
C9 C10 C11 C12 -0.4(11) . . . . ?
C18 C10 C11 C16 0.6(5) . . . . ?
C9 C10 C11 C16 177.3(6) . . . . ?
C16 C11 C12 C13 0.1(7) . . . . ?
C10 C11 C12 C13 177.6(5) . . . . ?
C11 C12 C13 C14 0.2(7) . . . . ?
C12 C13 C14 C15 -0.7(7) . . . . ?
C13 C14 C15 C16 1.0(7) . . . . ?
C14 C15 C16 C11 -0.8(7) . . . . ?
C14 C15 C16 C17 -178.0(4) . . . . ?
C12 C11 C16 C15 0.2(7) . . . . ?
C10 C11 C16 C15 -177.8(4) . . . . ?
C12 C11 C16 C17 177.9(4) . . . . ?
C10 C11 C16 C17 -0.1(5) . . . . ?
C15 C16 C17 O2 -3.0(9) . . . . ?
C11 C16 C17 O2 179.5(5) . . . . ?
C15 C16 C17 C18 177.1(5) . . . . ?
C11 C16 C17 C18 -0.3(5) . . . . ?
C9 C10 C18 C17 -178.6(4) . . . . ?
C11 C10 C18 C17 -0.8(5) . . . . ?
C9 C10 C18 S1 -0.5(5) . . . . ?
C11 C10 C18 S1 177.3(3) . . . . ?
O2 C17 C18 C10 -179.1(5) . . . . ?
C16 C17 C18 C10 0.7(5) . . . . ?
O2 C17 C18 S1 3.3(8) . . . . ?
C16 C17 C18 S1 -176.9(4) . . . . ?
C1 S1 C18 C10 0.6(4) . . . . ?
C1 S1 C18 C17 178.2(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.964
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.964
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.073
_database_code_depnum_ccdc_archive 'CCDC 1003348'
#######################################################################
#
#                 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_cu_mh121_0m

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H4 O S'
_chemical_formula_weight         172.19

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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

_cell_length_a                   12.983(4)
_cell_length_b                   3.9148(12)
_cell_length_c                   14.969(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.93(2)
_cell_angle_gamma                90
_cell_volume                     705.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_F_000             352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    3.500
_shelx_estimated_absorpt_T_min   0.571
_shelx_estimated_absorpt_T_max   0.933
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3991
_diffrn_reflns_av_unetI/netI     0.0730
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.670
_diffrn_reflns_theta_max         65.971
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.929
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.929
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.929
_reflns_number_total             1188
_reflns_number_gt                870
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1615P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1188
_refine_ls_number_parameters     109
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1084
_refine_ls_R_factor_gt           0.0848
_refine_ls_wR_factor_ref         0.2292
_refine_ls_wR_factor_gt          0.2128
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
S1 S 0.00263(11) 0.9350(4) 0.14043(10) 0.0264(5) Uani 1 1 d . . . . .
O1 O 0.2402(4) 0.5092(12) 0.2881(3) 0.0350(11) Uani 1 1 d . . . . .
C1 C 0.1213(4) 0.7498(14) 0.1350(4) 0.0249(13) Uani 1 1 d . . . . .
C2 C 0.2180(5) 0.5678(16) 0.2032(4) 0.0275(13) Uani 1 1 d . . . . .
C3 C 0.2855(5) 0.4779(16) 0.1437(4) 0.0277(13) Uani 1 1 d . . . . .
C4 C 0.3855(5) 0.3087(16) 0.1718(4) 0.0288(13) Uani 1 1 d . . . . .
H4A H 0.4225 0.2347 0.2364 0.035 Uiso 1 1 calc R U . . .
C5 C 0.4309(5) 0.2494(16) 0.1015(5) 0.0320(14) Uani 1 1 d . . . . .
H5A H 0.5002 0.1350 0.1184 0.038 Uiso 1 1 calc R U . . .
C6 C 0.3748(5) 0.3579(16) 0.0071(4) 0.0314(14) Uani 1 1 d . . . . .
H6A H 0.4060 0.3130 -0.0399 0.038 Uiso 1 1 calc R U . . .
C7 C 0.2745(5) 0.5296(16) -0.0198(4) 0.0290(13) Uani 1 1 d . . . . .
H7A H 0.2371 0.6014 -0.0846 0.035 Uiso 1 1 calc R U . . .
C8 C 0.2299(5) 0.5948(15) 0.0491(4) 0.0258(12) Uani 1 1 d . . . . .
C9 C 0.1278(5) 0.7685(15) 0.0451(4) 0.0270(13) Uani 1 1 d . . . . .
C10 C 0.0382(5) 0.9427(15) -0.0208(4) 0.0246(12) Uani 1 1 d . . . . .


_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
S1 C1 1.732(5) . ?
S1 C10 1.735(6) 3_575 ?
O1 C2 1.215(7) . ?
C1 C9 1.380(8) . ?
C1 C2 1.473(8) . ?
C2 C3 1.507(7) . ?
C3 C4 1.376(9) . ?
C3 C8 1.405(8) . ?
C4 C5 1.404(8) . ?
C4 H4A 0.9500 . ?
C5 C6 1.392(9) . ?
C5 H5A 0.9500 . ?
C6 C7 1.384(8) . ?
C6 H6A 0.9500 . ?
C7 C8 1.382(8) . ?
C7 H7A 0.9500 . ?
C8 C9 1.471(8) . ?
C9 C10 1.391(9) . ?
C10 C10 1.426(10) 3_575 ?
C10 S1 1.735(6) 3_575 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C10 90.0(3) . 3_575 ?
C9 C1 C2 110.8(5) . . ?
C9 C1 S1 113.8(4) . . ?
C2 C1 S1 135.4(4) . . ?
O1 C2 C1 128.6(5) . . ?
O1 C2 C3 127.7(6) . . ?
C1 C2 C3 103.6(5) . . ?
C4 C3 C8 122.4(5) . . ?
C4 C3 C2 128.5(6) . . ?
C8 C3 C2 109.1(5) . . ?
C3 C4 C5 117.6(6) . . ?
C3 C4 H4A 121.2 . . ?
C5 C4 H4A 121.2 . . ?
C6 C5 C4 120.2(6) . . ?
C6 C5 H5A 119.9 . . ?
C4 C5 H5A 119.9 . . ?
C7 C6 C5 121.5(5) . . ?
C7 C6 H6A 119.2 . . ?
C5 C6 H6A 119.2 . . ?
C8 C7 C6 118.9(5) . . ?
C8 C7 H7A 120.6 . . ?
C6 C7 H7A 120.6 . . ?
C7 C8 C3 119.4(5) . . ?
C7 C8 C9 132.7(6) . . ?
C3 C8 C9 107.9(5) . . ?
C1 C9 C10 112.2(5) . . ?
C1 C9 C8 108.6(5) . . ?
C10 C9 C8 139.2(5) . . ?
C9 C10 C10 112.2(6) . 3_575 ?
C9 C10 S1 136.1(4) . 3_575 ?
C10 C10 S1 111.7(6) 3_575 3_575 ?

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
C10 S1 C1 C9 -2.2(5) 3_575 . . . ?
C10 S1 C1 C2 179.3(6) 3_575 . . . ?
C9 C1 C2 O1 178.8(6) . . . . ?
S1 C1 C2 O1 -2.6(10) . . . . ?
C9 C1 C2 C3 0.3(6) . . . . ?
S1 C1 C2 C3 178.8(5) . . . . ?
O1 C2 C3 C4 0.7(11) . . . . ?
C1 C2 C3 C4 179.2(6) . . . . ?
O1 C2 C3 C8 -179.6(6) . . . . ?
C1 C2 C3 C8 -1.0(6) . . . . ?
C8 C3 C4 C5 -1.0(9) . . . . ?
C2 C3 C4 C5 178.7(6) . . . . ?
C3 C4 C5 C6 -0.5(9) . . . . ?
C4 C5 C6 C7 0.9(9) . . . . ?
C5 C6 C7 C8 0.2(9) . . . . ?
C6 C7 C8 C3 -1.7(9) . . . . ?
C6 C7 C8 C9 179.6(6) . . . . ?
C4 C3 C8 C7 2.2(9) . . . . ?
C2 C3 C8 C7 -177.6(5) . . . . ?
C4 C3 C8 C9 -178.9(5) . . . . ?
C2 C3 C8 C9 1.4(7) . . . . ?
C2 C1 C9 C10 -179.3(5) . . . . ?
S1 C1 C9 C10 1.8(7) . . . . ?
C2 C1 C9 C8 0.5(7) . . . . ?
S1 C1 C9 C8 -178.4(4) . . . . ?
C7 C8 C9 C1 177.6(6) . . . . ?
C3 C8 C9 C1 -1.2(7) . . . . ?
C7 C8 C9 C10 -2.7(12) . . . . ?
C3 C8 C9 C10 178.5(7) . . . . ?
C1 C9 C10 C10 -0.3(8) . . . 3_575 ?
C8 C9 C10 C10 -180.0(7) . . . 3_575 ?
C1 C9 C10 S1 177.9(5) . . . 3_575 ?
C8 C9 C10 S1 -1.8(12) . . . 3_575 ?

_refine_diff_density_max         0.536
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.129

_shelxl_version_number           2013-4



_database_code_depnum_ccdc_archive 'CCDC 1003349'
