# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_b15280
_database_code_depnum_ccdc_archive 'CCDC 1479174'
_audit_update_record             
;
2017-06-29 deposited with the CCDC.
2017-09-18 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H50 O3 S Si2'
_chemical_formula_weight         691.06
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   14.176(4)
_cell_length_b                   10.516(3)
_cell_length_c                   24.432(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.040(13)
_cell_angle_gamma                90
_cell_volume                     3640(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    110
_cell_measurement_reflns_used    9906
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      26.10
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_F_000             1480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.037
_exptl_absorpt_coefficient_mu    0.194
_shelx_estimated_absorpt_T_min   0.959
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6964
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            108705
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.165
_diffrn_reflns_theta_max         28.745
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9408
_reflns_number_gt                6533
_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       Apex2
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    SHELXT
_computing_structure_refinement  SHELXL-2014
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_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)+(0.0475P)²+3.5047P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9408
_refine_ls_number_parameters     449
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1294
_refine_ls_wR_factor_gt          0.1126
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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_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
Si1 Si 0.29496(4) 0.41302(6) 0.67426(2) 0.01758(13) Uani 1 1 d . . . . .
H1 H 0.3018(14) 0.3188(19) 0.7181(8) 0.009(5) Uiso 1 1 d . . . . .
Si2 Si 0.24531(4) 0.27017(5) 0.60363(2) 0.01644(13) Uani 1 1 d . . . . .
S1 S 0.18030(4) 0.35083(5) 0.48742(2) 0.02142(13) Uani 1 1 d . . . . .
O1 O 0.21988(11) 0.36202(14) 0.54713(6) 0.0225(3) Uani 1 1 d . . . . .
O2 O 0.24293(12) 0.27470(15) 0.45677(6) 0.0290(4) Uani 1 1 d . . . . .
O3 O 0.08343(11) 0.31488(16) 0.48833(7) 0.0303(4) Uani 1 1 d . . . . .
C1 C 0.41955(14) 0.4709(2) 0.66370(8) 0.0185(4) Uani 1 1 d . . . . .
C2 C 0.49810(14) 0.4131(2) 0.69154(8) 0.0193(4) Uani 1 1 d . . . . .
C3 C 0.58607(15) 0.4713(2) 0.69059(9) 0.0218(4) Uani 1 1 d . . . . .
H3 H 0.6379 0.4320 0.7096 0.026 Uiso 1 1 calc R U . . .
C4 C 0.60131(15) 0.5848(2) 0.66290(9) 0.0228(5) Uani 1 1 d . . . . .
C5 C 0.52527(15) 0.6362(2) 0.63326(9) 0.0217(4) Uani 1 1 d . . . . .
H5 H 0.5348 0.7106 0.6121 0.026 Uiso 1 1 calc R U . . .
C6 C 0.43566(15) 0.5826(2) 0.63336(8) 0.0192(4) Uani 1 1 d . . . . .
C7 C 0.49125(16) 0.2909(2) 0.72360(9) 0.0258(5) Uani 1 1 d . . . . .
H7A H 0.5542 0.2660 0.7375 0.039 Uiso 1 1 calc R U . . .
H7B H 0.4653 0.2238 0.6997 0.039 Uiso 1 1 calc R U . . .
H7C H 0.4498 0.3036 0.7544 0.039 Uiso 1 1 calc R U . . .
C8 C 0.69599(16) 0.6494(2) 0.66697(10) 0.0294(5) Uani 1 1 d . . . . .
H8A H 0.7044 0.6894 0.7030 0.044 Uiso 1 1 calc R U . . .
H8B H 0.6992 0.7146 0.6384 0.044 Uiso 1 1 calc R U . . .
H8C H 0.7460 0.5865 0.6621 0.044 Uiso 1 1 calc R U . . .
C9 C 0.35717(16) 0.6484(2) 0.60072(9) 0.0251(5) Uani 1 1 d . . . . .
H9A H 0.3234 0.7061 0.6247 0.038 Uiso 1 1 calc R U . . .
H9B H 0.3132 0.5847 0.5855 0.038 Uiso 1 1 calc R U . . .
H9C H 0.3840 0.6971 0.5708 0.038 Uiso 1 1 calc R U . . .
C10 C 0.22694(14) 0.5538(2) 0.70116(8) 0.0190(4) Uani 1 1 d . . . . .
C11 C 0.26028(15) 0.6028(2) 0.75236(8) 0.0195(4) Uani 1 1 d . . . . .
C12 C 0.22447(15) 0.7165(2) 0.77191(9) 0.0216(4) Uani 1 1 d . . . . .
H12 H 0.2479 0.7479 0.8062 0.026 Uiso 1 1 calc R U . . .
C13 C 0.15567(15) 0.7857(2) 0.74312(9) 0.0219(5) Uani 1 1 d . . . . .
C14 C 0.12038(15) 0.7354(2) 0.69430(9) 0.0235(5) Uani 1 1 d . . . . .
H14 H 0.0720 0.7802 0.6745 0.028 Uiso 1 1 calc R U . . .
C15 C 0.15353(15) 0.6209(2) 0.67310(9) 0.0218(4) Uani 1 1 d . . . . .
C16 C 0.33438(16) 0.5363(2) 0.78780(9) 0.0240(5) Uani 1 1 d . . . . .
H16A H 0.3469 0.5858 0.8212 0.036 Uiso 1 1 calc R U . . .
H16B H 0.3926 0.5283 0.7677 0.036 Uiso 1 1 calc R U . . .
H16C H 0.3117 0.4515 0.7975 0.036 Uiso 1 1 calc R U . . .
C17 C 0.12303(18) 0.9120(2) 0.76469(10) 0.0306(5) Uani 1 1 d . . . . .
H17A H 0.1163 0.9062 0.8044 0.046 Uiso 1 1 calc R U . . .
H17B H 0.0620 0.9341 0.7471 0.046 Uiso 1 1 calc R U . . .
H17C H 0.1695 0.9777 0.7566 0.046 Uiso 1 1 calc R U . . .
C18 C 0.10919(17) 0.5757(2) 0.61937(10) 0.0320(6) Uani 1 1 d . . . . .
H18A H 0.0524 0.6258 0.6106 0.048 Uiso 1 1 calc R U . . .
H18B H 0.0922 0.4857 0.6224 0.048 Uiso 1 1 calc R U . . .
H18C H 0.1543 0.5862 0.5902 0.048 Uiso 1 1 calc R U . . .
C19 C 0.35875(14) 0.17915(19) 0.59345(8) 0.0166(4) Uani 1 1 d . . . . .
C20 C 0.37622(14) 0.0643(2) 0.62268(8) 0.0180(4) Uani 1 1 d . . . . .
C21 C 0.45877(15) -0.0041(2) 0.61492(8) 0.0199(4) Uani 1 1 d . . . . .
H21 H 0.4692 -0.0804 0.6350 0.024 Uiso 1 1 calc R U . . .
C22 C 0.52633(14) 0.0353(2) 0.57890(8) 0.0203(4) Uani 1 1 d . . . . .
C23 C 0.51087(14) 0.1498(2) 0.55220(8) 0.0202(4) Uani 1 1 d . . . . .
H23 H 0.5568 0.1793 0.5278 0.024 Uiso 1 1 calc R U . . .
C24 C 0.43048(14) 0.2238(2) 0.55959(8) 0.0180(4) Uani 1 1 d . . . . .
C25 C 0.31021(15) 0.0124(2) 0.66464(9) 0.0239(5) Uani 1 1 d . . . . .
H25A H 0.2559 -0.0282 0.6458 0.036 Uiso 1 1 calc R U . . .
H25B H 0.2882 0.0822 0.6875 0.036 Uiso 1 1 calc R U . . .
H25C H 0.3438 -0.0503 0.6877 0.036 Uiso 1 1 calc R U . . .
C26 C 0.61354(15) -0.0410(2) 0.56872(10) 0.0263(5) Uani 1 1 d . . . . .
H26A H 0.6383 -0.0768 0.6034 0.039 Uiso 1 1 calc R U . . .
H26B H 0.6614 0.0141 0.5531 0.039 Uiso 1 1 calc R U . . .
H26C H 0.5979 -0.1102 0.5431 0.039 Uiso 1 1 calc R U . . .
C27 C 0.42863(16) 0.3500(2) 0.52960(9) 0.0253(5) Uani 1 1 d . . . . .
H27A H 0.4927 0.3848 0.5291 0.038 Uiso 1 1 calc R U . . .
H27B H 0.3876 0.4096 0.5484 0.038 Uiso 1 1 calc R U . . .
H27C H 0.4043 0.3373 0.4919 0.038 Uiso 1 1 calc R U . . .
C28 C 0.13906(14) 0.1636(2) 0.61305(8) 0.0174(4) Uani 1 1 d . . . . .
C29 C 0.07817(14) 0.1769(2) 0.65742(9) 0.0202(4) Uani 1 1 d . . . . .
C30 C -0.00036(15) 0.0981(2) 0.66150(9) 0.0226(5) Uani 1 1 d . . . . .
H30 H -0.0410 0.1103 0.6911 0.027 Uiso 1 1 calc R U . . .
C31 C -0.02130(15) 0.0025(2) 0.62388(9) 0.0220(5) Uani 1 1 d . . . . .
C32 C 0.03934(15) -0.0130(2) 0.58098(9) 0.0221(5) Uani 1 1 d . . . . .
H32 H 0.0265 -0.0780 0.5548 0.026 Uiso 1 1 calc R U . . .
C33 C 0.11837(15) 0.0638(2) 0.57521(8) 0.0191(4) Uani 1 1 d . . . . .
C34 C 0.09627(16) 0.2686(2) 0.70426(9) 0.0283(5) Uani 1 1 d . . . . .
H34A H 0.0454 0.2616 0.7302 0.042 Uiso 1 1 calc R U . . .
H34B H 0.0985 0.3556 0.6900 0.042 Uiso 1 1 calc R U . . .
H34C H 0.1567 0.2480 0.7229 0.042 Uiso 1 1 calc R U . . .
C35 C -0.10551(16) -0.0836(2) 0.63078(10) 0.0301(5) Uani 1 1 d . . . . .
H35A H -0.1254 -0.0794 0.6687 0.045 Uiso 1 1 calc R U . . .
H35B H -0.0882 -0.1712 0.6219 0.045 Uiso 1 1 calc R U . . .
H35C H -0.1575 -0.0559 0.6061 0.045 Uiso 1 1 calc R U . . .
C36 C 0.18168(16) 0.0296(2) 0.52899(9) 0.0243(5) Uani 1 1 d . . . . .
H36A H 0.2168 -0.0481 0.5384 0.036 Uiso 1 1 calc R U . . .
H36B H 0.2261 0.0992 0.5231 0.036 Uiso 1 1 calc R U . . .
H36C H 0.1432 0.0154 0.4954 0.036 Uiso 1 1 calc R U . . .
C37 C 0.18942(16) 0.5099(2) 0.46478(8) 0.0220(5) Uani 1 1 d . . . . .
C38 C 0.27143(16) 0.5512(2) 0.44225(9) 0.0259(5) Uani 1 1 d . . . . .
H38 H 0.3245 0.4963 0.4407 0.031 Uiso 1 1 calc R U . . .
C39 C 0.27588(17) 0.6736(2) 0.42196(9) 0.0292(5) Uani 1 1 d . . . . .
H39 H 0.3322 0.7032 0.4063 0.035 Uiso 1 1 calc R U . . .
C40 C 0.19838(18) 0.7528(2) 0.42443(10) 0.0316(5) Uani 1 1 d . . . . .
H40 H 0.2018 0.8369 0.4104 0.038 Uiso 1 1 calc R U . . .
C41 C 0.11650(18) 0.7113(2) 0.44699(10) 0.0324(6) Uani 1 1 d . . . . .
H41 H 0.0637 0.7666 0.4488 0.039 Uiso 1 1 calc R U . . .
C42 C 0.11115(17) 0.5883(2) 0.46713(10) 0.0292(5) Uani 1 1 d . . . . .
H42 H 0.0546 0.5582 0.4823 0.035 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C1 1.894(2) . ?
Si1 C10 1.897(2) . ?
Si1 Si2 2.3757(10) . ?
Si1 H1 1.46(2) . ?
Si2 O1 1.7127(16) . ?
Si2 C19 1.895(2) . ?
Si2 C28 1.898(2) . ?
S1 O3 1.4253(17) . ?
S1 O2 1.4274(16) . ?
S1 O1 1.5486(16) . ?
S1 C37 1.768(2) . ?
C1 C6 1.412(3) . ?
C1 C2 1.421(3) . ?
C2 C3 1.390(3) . ?
C2 C7 1.510(3) . ?
C3 C4 1.392(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(3) . ?
C4 C8 1.505(3) . ?
C5 C6 1.390(3) . ?
C5 H5 0.9500 . ?
C6 C9 1.513(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C15 1.414(3) . ?
C10 C11 1.418(3) . ?
C11 C12 1.390(3) . ?
C11 C16 1.509(3) . ?
C12 C13 1.388(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(3) . ?
C13 C17 1.508(3) . ?
C14 C15 1.399(3) . ?
C14 H14 0.9500 . ?
C15 C18 1.512(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
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 C24 1.414(3) . ?
C19 C20 1.421(3) . ?
C20 C21 1.392(3) . ?
C20 C25 1.514(3) . ?
C21 C22 1.387(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.383(3) . ?
C22 C26 1.502(3) . ?
C23 C24 1.397(3) . ?
C23 H23 0.9500 . ?
C24 C27 1.515(3) . ?
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 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.416(3) . ?
C28 C33 1.422(3) . ?
C29 C30 1.394(3) . ?
C29 C34 1.512(3) . ?
C30 C31 1.387(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.389(3) . ?
C31 C35 1.512(3) . ?
C32 C33 1.393(3) . ?
C32 H32 0.9500 . ?
C33 C36 1.511(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.375(3) . ?
C37 C42 1.385(3) . ?
C38 C39 1.381(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.382(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.374(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.387(3) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Si1 C10 106.52(9) . . ?
C1 Si1 Si2 110.96(7) . . ?
C10 Si1 Si2 127.17(7) . . ?
C1 Si1 H1 106.3(8) . . ?
C10 Si1 H1 107.2(8) . . ?
Si2 Si1 H1 96.6(8) . . ?
O1 Si2 C19 109.54(8) . . ?
O1 Si2 C28 106.59(8) . . ?
C19 Si2 C28 113.49(9) . . ?
O1 Si2 Si1 106.10(6) . . ?
C19 Si2 Si1 100.59(7) . . ?
C28 Si2 Si1 120.07(7) . . ?
O3 S1 O2 118.49(11) . . ?
O3 S1 O1 108.80(10) . . ?
O2 S1 O1 109.00(9) . . ?
O3 S1 C37 109.69(10) . . ?
O2 S1 C37 108.22(10) . . ?
O1 S1 C37 101.23(9) . . ?
S1 O1 Si2 140.82(10) . . ?
C6 C1 C2 117.95(19) . . ?
C6 C1 Si1 120.51(15) . . ?
C2 C1 Si1 121.07(16) . . ?
C3 C2 C1 119.5(2) . . ?
C3 C2 C7 117.25(19) . . ?
C1 C2 C7 123.28(19) . . ?
C2 C3 C4 122.7(2) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
C5 C4 C3 117.2(2) . . ?
C5 C4 C8 122.2(2) . . ?
C3 C4 C8 120.6(2) . . ?
C4 C5 C6 122.3(2) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C1 120.19(19) . . ?
C5 C6 C9 117.97(19) . . ?
C1 C6 C9 121.84(19) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 117.58(19) . . ?
C15 C10 Si1 126.54(16) . . ?
C11 C10 Si1 115.57(15) . . ?
C12 C11 C10 120.1(2) . . ?
C12 C11 C16 117.20(19) . . ?
C10 C11 C16 122.72(19) . . ?
C13 C12 C11 122.4(2) . . ?
C13 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C14 C13 C12 117.6(2) . . ?
C14 C13 C17 122.2(2) . . ?
C12 C13 C17 120.2(2) . . ?
C13 C14 C15 122.2(2) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
C14 C15 C10 120.0(2) . . ?
C14 C15 C18 117.22(19) . . ?
C10 C15 C18 122.7(2) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 117.43(18) . . ?
C24 C19 Si2 122.69(16) . . ?
C20 C19 Si2 119.81(15) . . ?
C21 C20 C19 120.20(19) . . ?
C21 C20 C25 116.69(19) . . ?
C19 C20 C25 123.07(18) . . ?
C22 C21 C20 122.4(2) . . ?
C22 C21 H21 118.8 . . ?
C20 C21 H21 118.8 . . ?
C23 C22 C21 117.25(19) . . ?
C23 C22 C26 120.3(2) . . ?
C21 C22 C26 122.4(2) . . ?
C22 C23 C24 122.7(2) . . ?
C22 C23 H23 118.6 . . ?
C24 C23 H23 118.6 . . ?
C23 C24 C19 119.81(19) . . ?
C23 C24 C27 115.19(18) . . ?
C19 C24 C27 124.99(19) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 116.93(19) . . ?
C29 C28 Si2 122.87(16) . . ?
C33 C28 Si2 120.20(15) . . ?
C30 C29 C28 120.4(2) . . ?
C30 C29 C34 116.08(19) . . ?
C28 C29 C34 123.41(19) . . ?
C31 C30 C29 122.4(2) . . ?
C31 C30 H30 118.8 . . ?
C29 C30 H30 118.8 . . ?
C30 C31 C32 117.5(2) . . ?
C30 C31 C35 120.7(2) . . ?
C32 C31 C35 121.8(2) . . ?
C31 C32 C33 122.0(2) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C32 C33 C28 120.69(19) . . ?
C32 C33 C36 116.02(19) . . ?
C28 C33 C36 123.20(19) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 121.2(2) . . ?
C38 C37 S1 119.80(17) . . ?
C42 C37 S1 118.85(18) . . ?
C37 C38 C39 119.2(2) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 H38 120.4 . . ?
C38 C39 C40 120.0(2) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C41 C40 C39 120.7(2) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C40 C41 C42 119.8(2) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
C37 C42 C41 119.1(2) . . ?
C37 C42 H42 120.4 . . ?
C41 C42 H42 120.4 . . ?

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
O3 S1 O1 Si2 66.68(18) . . . . ?
O2 S1 O1 Si2 -63.88(18) . . . . ?
C37 S1 O1 Si2 -177.81(16) . . . . ?
C19 Si2 O1 S1 76.34(17) . . . . ?
C28 Si2 O1 S1 -46.81(18) . . . . ?
Si1 Si2 O1 S1 -175.87(14) . . . . ?
C10 Si1 C1 C6 -51.13(18) . . . . ?
Si2 Si1 C1 C6 90.90(17) . . . . ?
C10 Si1 C1 C2 120.81(17) . . . . ?
Si2 Si1 C1 C2 -97.15(17) . . . . ?
C6 C1 C2 C3 3.5(3) . . . . ?
Si1 C1 C2 C3 -168.64(16) . . . . ?
C6 C1 C2 C7 -177.62(19) . . . . ?
Si1 C1 C2 C7 10.2(3) . . . . ?
C1 C2 C3 C4 -0.5(3) . . . . ?
C7 C2 C3 C4 -179.4(2) . . . . ?
C2 C3 C4 C5 -3.2(3) . . . . ?
C2 C3 C4 C8 174.9(2) . . . . ?
C3 C4 C5 C6 3.9(3) . . . . ?
C8 C4 C5 C6 -174.2(2) . . . . ?
C4 C5 C6 C1 -0.9(3) . . . . ?
C4 C5 C6 C9 178.5(2) . . . . ?
C2 C1 C6 C5 -2.8(3) . . . . ?
Si1 C1 C6 C5 169.36(16) . . . . ?
C2 C1 C6 C9 177.80(19) . . . . ?
Si1 C1 C6 C9 -10.0(3) . . . . ?
C1 Si1 C10 C15 111.18(19) . . . . ?
Si2 Si1 C10 C15 -22.7(2) . . . . ?
C1 Si1 C10 C11 -62.28(17) . . . . ?
Si2 Si1 C10 C11 163.84(12) . . . . ?
C15 C10 C11 C12 -3.4(3) . . . . ?
Si1 C10 C11 C12 170.68(16) . . . . ?
C15 C10 C11 C16 176.5(2) . . . . ?
Si1 C10 C11 C16 -9.5(3) . . . . ?
C10 C11 C12 C13 0.3(3) . . . . ?
C16 C11 C12 C13 -179.6(2) . . . . ?
C11 C12 C13 C14 2.3(3) . . . . ?
C11 C12 C13 C17 -176.7(2) . . . . ?
C12 C13 C14 C15 -1.7(3) . . . . ?
C17 C13 C14 C15 177.2(2) . . . . ?
C13 C14 C15 C10 -1.4(3) . . . . ?
C13 C14 C15 C18 179.9(2) . . . . ?
C11 C10 C15 C14 3.9(3) . . . . ?
Si1 C10 C15 C14 -169.42(17) . . . . ?
C11 C10 C15 C18 -177.5(2) . . . . ?
Si1 C10 C15 C18 9.2(3) . . . . ?
O1 Si2 C19 C24 27.35(19) . . . . ?
C28 Si2 C19 C24 146.33(16) . . . . ?
Si1 Si2 C19 C24 -84.09(17) . . . . ?
O1 Si2 C19 C20 -155.90(15) . . . . ?
C28 Si2 C19 C20 -36.92(19) . . . . ?
Si1 Si2 C19 C20 92.65(16) . . . . ?
C24 C19 C20 C21 -3.9(3) . . . . ?
Si2 C19 C20 C21 179.15(15) . . . . ?
C24 C19 C20 C25 173.66(19) . . . . ?
Si2 C19 C20 C25 -3.3(3) . . . . ?
C19 C20 C21 C22 -0.3(3) . . . . ?
C25 C20 C21 C22 -178.1(2) . . . . ?
C20 C21 C22 C23 2.9(3) . . . . ?
C20 C21 C22 C26 -177.4(2) . . . . ?
C21 C22 C23 C24 -1.1(3) . . . . ?
C26 C22 C23 C24 179.18(19) . . . . ?
C22 C23 C24 C19 -3.2(3) . . . . ?
C22 C23 C24 C27 176.41(19) . . . . ?
C20 C19 C24 C23 5.6(3) . . . . ?
Si2 C19 C24 C23 -177.57(15) . . . . ?
C20 C19 C24 C27 -173.97(19) . . . . ?
Si2 C19 C24 C27 2.8(3) . . . . ?
O1 Si2 C28 C29 -111.10(17) . . . . ?
C19 Si2 C28 C29 128.25(17) . . . . ?
Si1 Si2 C28 C29 9.4(2) . . . . ?
O1 Si2 C28 C33 69.94(17) . . . . ?
C19 Si2 C28 C33 -50.71(19) . . . . ?
Si1 Si2 C28 C33 -169.61(13) . . . . ?
C33 C28 C29 C30 -2.7(3) . . . . ?
Si2 C28 C29 C30 178.27(16) . . . . ?
C33 C28 C29 C34 173.3(2) . . . . ?
Si2 C28 C29 C34 -5.7(3) . . . . ?
C28 C29 C30 C31 1.6(3) . . . . ?
C34 C29 C30 C31 -174.7(2) . . . . ?
C29 C30 C31 C32 -0.1(3) . . . . ?
C29 C30 C31 C35 178.1(2) . . . . ?
C30 C31 C32 C33 -0.2(3) . . . . ?
C35 C31 C32 C33 -178.3(2) . . . . ?
C31 C32 C33 C28 -1.1(3) . . . . ?
C31 C32 C33 C36 175.6(2) . . . . ?
C29 C28 C33 C32 2.5(3) . . . . ?
Si2 C28 C33 C32 -178.47(16) . . . . ?
C29 C28 C33 C36 -173.98(19) . . . . ?
Si2 C28 C33 C36 5.0(3) . . . . ?
O3 S1 C37 C38 -156.97(18) . . . . ?
O2 S1 C37 C38 -26.3(2) . . . . ?
O1 S1 C37 C38 88.19(19) . . . . ?
O3 S1 C37 C42 19.1(2) . . . . ?
O2 S1 C37 C42 149.77(18) . . . . ?
O1 S1 C37 C42 -95.72(19) . . . . ?
C42 C37 C38 C39 0.4(3) . . . . ?
S1 C37 C38 C39 176.44(17) . . . . ?
C37 C38 C39 C40 0.0(3) . . . . ?
C38 C39 C40 C41 0.1(4) . . . . ?
C39 C40 C41 C42 -0.5(4) . . . . ?
C38 C37 C42 C41 -0.9(4) . . . . ?
S1 C37 C42 C41 -176.94(19) . . . . ?
C40 C41 C42 C37 0.9(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C42 H42 O3 0.95 2.49 3.169(3) 128.0 3_566

_refine_diff_density_max         0.404
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.069

_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measurement_device       'κ-geometry diffractometer'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_b15217
_database_code_depnum_ccdc_archive 'CCDC 1479172'
_audit_update_record             
;
2017-06-29 deposited with the CCDC.
2017-09-18 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H49 Cl Ge2 O2 S'
_chemical_formula_weight         798.50
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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, -z'

_cell_length_a                   10.346(3)
_cell_length_b                   12.097(5)
_cell_length_c                   16.393(7)
_cell_angle_alpha                96.469(18)
_cell_angle_beta                 92.688(11)
_cell_angle_gamma                111.538(8)
_cell_volume                     1887.6(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    110
_cell_measurement_reflns_used    9899
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      36.21
_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_F_000             828
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.132
_exptl_absorpt_coefficient_mu    1.753
_shelx_estimated_absorpt_T_min   0.769
_shelx_estimated_absorpt_T_max   0.802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6731
_exptl_absorpt_correction_T_max  0.7474
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61080
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.893
_diffrn_reflns_theta_max         37.813
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             19910
_reflns_number_gt                13993
_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       Apex2
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    SHELXT
_computing_structure_refinement  SHELXL-2014
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_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)+(0.0507P)²+0.3479P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         19910
_refine_ls_number_parameters     500
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.1058
_refine_ls_wR_factor_gt          0.0964
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.066
_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_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
Ge1 Ge 0.75192(2) 0.87581(2) 0.75476(2) 0.01524(4) Uani 1 1 d . . . . .
Ge2 Ge 0.83079(2) 0.70612(2) 0.75691(2) 0.01722(4) Uani 1 1 d . . . . .
Cl1 Cl 0.95511(4) 1.01791(3) 0.80563(2) 0.02368(7) Uani 1 1 d . . . . .
C1 C 0.70340(14) 0.87958(13) 0.63762(9) 0.0189(3) Uani 1 1 d . . . . .
C2 C 0.79184(16) 0.94995(15) 0.58421(10) 0.0233(3) Uani 1 1 d . . . . .
C3 C 0.73796(18) 0.95066(17) 0.50492(11) 0.0281(3) Uani 1 1 d . . . . .
H3 H 0.7977 0.9992 0.4698 0.034 Uiso 1 1 calc R U . . .
C4 C 0.60010(19) 0.88308(17) 0.47532(11) 0.0298(3) Uani 1 1 d . . . . .
C5 C 0.51596(17) 0.80936(16) 0.52666(11) 0.0265(3) Uani 1 1 d . . . . .
H5 H 0.4227 0.7594 0.5064 0.032 Uiso 1 1 calc R U . . .
C6 C 0.56408(15) 0.80645(14) 0.60690(10) 0.0213(3) Uani 1 1 d . . . . .
C7 C 0.94293(17) 1.02697(18) 0.60894(11) 0.0307(4) Uani 1 1 d . . . . .
H7A H 0.9849 1.0653 0.5620 0.046 Uiso 1 1 calc R U . . .
H7B H 0.9925 0.9770 0.6261 0.046 Uiso 1 1 calc R U . . .
H7C H 0.9499 1.0888 0.6549 0.046 Uiso 1 1 calc R U . . .
C8 C 0.5437(2) 0.8920(2) 0.39079(12) 0.0407(5) Uani 1 1 d . . . . .
H8A H 0.4698 0.8152 0.3681 0.061 Uiso 1 1 calc R U . . .
H8B H 0.6192 0.9113 0.3544 0.061 Uiso 1 1 calc R U . . .
H8C H 0.5055 0.9553 0.3950 0.061 Uiso 1 1 calc R U . . .
C9 C 0.46273(15) 0.72419(15) 0.65775(11) 0.0256(3) Uani 1 1 d . . . . .
H9A H 0.4225 0.7707 0.6939 0.038 Uiso 1 1 calc R U . . .
H9B H 0.5121 0.6872 0.6914 0.038 Uiso 1 1 calc R U . . .
H9C H 0.3880 0.6614 0.6210 0.038 Uiso 1 1 calc R U . . .
C10 C 0.61799(13) 0.92214(13) 0.81776(9) 0.0172(2) Uani 1 1 d . . . . .
C11 C 0.61562(14) 1.03710(13) 0.81042(9) 0.0194(3) Uani 1 1 d . . . . .
C12 C 0.51424(15) 1.07051(15) 0.84747(10) 0.0238(3) Uani 1 1 d . . . . .
H12 H 0.5123 1.1473 0.8420 0.029 Uiso 1 1 calc R U . . .
C13 C 0.41606(15) 0.99555(16) 0.89200(10) 0.0255(3) Uani 1 1 d . . . . .
C14 C 0.42106(15) 0.88460(16) 0.89928(10) 0.0241(3) Uani 1 1 d . . . . .
H14 H 0.3556 0.8328 0.9303 0.029 Uiso 1 1 calc R U . . .
C15 C 0.51907(14) 0.84573(14) 0.86255(9) 0.0204(3) Uani 1 1 d . . . . .
C16 C 0.71745(16) 1.12787(14) 0.76467(11) 0.0243(3) Uani 1 1 d . . . . .
H16A H 0.6870 1.1949 0.7604 0.036 Uiso 1 1 calc R U . . .
H16B H 0.7208 1.0896 0.7093 0.036 Uiso 1 1 calc R U . . .
H16C H 0.8105 1.1579 0.7947 0.036 Uiso 1 1 calc R U . . .
C17 C 0.30674(17) 1.03349(19) 0.93035(12) 0.0362(4) Uani 1 1 d . . . . .
H17A H 0.3330 1.1202 0.9314 0.054 Uiso 1 1 calc R U . . .
H17B H 0.2996 1.0140 0.9868 0.054 Uiso 1 1 calc R U . . .
H17C H 0.2165 0.9910 0.8978 0.054 Uiso 1 1 calc R U . . .
C18 C 0.50844(17) 0.72027(16) 0.87200(12) 0.0282(3) Uani 1 1 d . . . . .
H18A H 0.5064 0.7101 0.9305 0.042 Uiso 1 1 calc R U . . .
H18B H 0.5893 0.7070 0.8508 0.042 Uiso 1 1 calc R U . . .
H18C H 0.4227 0.6621 0.8409 0.042 Uiso 1 1 calc R U . . .
C19 C 0.91541(14) 0.70309(14) 0.65168(9) 0.0197(3) Uani 1 1 d . . . . .
C20 C 1.06017(15) 0.76946(14) 0.65230(9) 0.0212(3) Uani 1 1 d . . . . .
C21 C 1.12435(16) 0.76683(16) 0.57976(10) 0.0246(3) Uani 1 1 d . . . . .
H21 H 1.2216 0.8118 0.5808 0.029 Uiso 1 1 calc R U . . .
C22 C 1.05130(17) 0.70080(16) 0.50576(10) 0.0260(3) Uani 1 1 d . . . . .
C23 C 0.90913(17) 0.63780(16) 0.50611(10) 0.0270(3) Uani 1 1 d . . . . .
H23 H 0.8571 0.5927 0.4561 0.032 Uiso 1 1 calc R U . . .
C24 C 0.83944(15) 0.63776(14) 0.57657(10) 0.0229(3) Uani 1 1 d . . . . .
C25 C 1.15246(16) 0.84400(17) 0.72859(10) 0.0286(3) Uani 1 1 d . . . . .
H25A H 1.1871 0.7933 0.7586 0.043 Uiso 1 1 calc R U . . .
H25B H 1.0984 0.8775 0.7642 0.043 Uiso 1 1 calc R U . . .
H25C H 1.2316 0.9095 0.7124 0.043 Uiso 1 1 calc R U . . .
C26 C 1.1238(2) 0.6987(2) 0.42854(11) 0.0348(4) Uani 1 1 d . . . . .
H26A H 1.1634 0.6364 0.4268 0.052 Uiso 1 1 calc R U . . .
H26B H 1.1987 0.7770 0.4282 0.052 Uiso 1 1 calc R U . . .
H26C H 1.0564 0.6813 0.3802 0.052 Uiso 1 1 calc R U . . .
C27 C 0.68460(16) 0.56497(18) 0.56751(12) 0.0324(4) Uani 1 1 d . . . . .
H27A H 0.6496 0.5480 0.5090 0.049 Uiso 1 1 calc R U . . .
H27B H 0.6366 0.6104 0.5980 0.049 Uiso 1 1 calc R U . . .
H27C H 0.6670 0.4893 0.5896 0.049 Uiso 1 1 calc R U . . .
C28 C 0.94254(13) 0.68300(13) 0.84930(9) 0.0179(2) Uani 1 1 d . . . . .
C29 C 0.95615(14) 0.74332(13) 0.93004(9) 0.0190(3) Uani 1 1 d . . . . .
C30 C 1.04287(15) 0.72712(14) 0.99141(10) 0.0222(3) Uani 1 1 d . . . . .
H30 H 1.0533 0.7697 1.0452 0.027 Uiso 1 1 calc R U . . .
C31 C 1.11447(14) 0.65097(14) 0.97666(10) 0.0219(3) Uani 1 1 d . . . . .
C32 C 1.09640(15) 0.58898(14) 0.89802(10) 0.0229(3) Uani 1 1 d . . . . .
H32 H 1.1428 0.5349 0.8872 0.027 Uiso 1 1 calc R U . . .
C33 C 1.01229(15) 0.60325(14) 0.83398(10) 0.0223(3) Uani 1 1 d . . . . .
C34 C 0.88027(19) 0.82466(17) 0.95461(11) 0.0295(3) Uani 1 1 d . . . . .
H34A H 0.8893 0.8431 1.0149 0.044 Uiso 1 1 calc R U . . .
H34B H 0.7813 0.7847 0.9343 0.044 Uiso 1 1 calc R U . . .
H34C H 0.9207 0.8992 0.9307 0.044 Uiso 1 1 calc R U . . .
C35 C 1.20845(18) 0.63508(18) 1.04308(11) 0.0313(4) Uani 1 1 d . . . . .
H35A H 1.1997 0.5510 1.0372 0.047 Uiso 1 1 calc R U . . .
H35B H 1.1817 0.6572 1.0972 0.047 Uiso 1 1 calc R U . . .
H35C H 1.3054 0.6866 1.0382 0.047 Uiso 1 1 calc R U . . .
C36 C 1.0017(2) 0.52806(19) 0.75186(12) 0.0407(5) Uani 1 1 d . . . . .
H36A H 1.0714 0.5746 0.7178 0.061 Uiso 1 1 calc R U . . .
H36B H 0.9081 0.5052 0.7236 0.061 Uiso 1 1 calc R U . . .
H36C H 1.0185 0.4556 0.7610 0.061 Uiso 1 1 calc R U . . .
O1 O 0.66331(11) 0.57511(10) 0.74961(8) 0.0246(2) Uani 0.680(2) 1 d . . P A 1
O2 O 0.6687(3) 0.37527(19) 0.7093(2) 0.0724(10) Uani 0.680(2) 1 d . . P A 1
S1 S 0.65382(7) 0.45363(7) 0.77777(8) 0.0345(3) Uani 0.680(2) 1 d . . P A 1
C37 C 0.46379(19) 0.40362(16) 0.79051(12) 0.0368(4) Uani 0.680(2) 1 d D U P A 1
C38 C 0.4321(4) 0.4088(3) 0.8704(2) 0.0533(10) Uani 0.680(2) 1 d D U P A 1
H38 H 0.5052 0.4407 0.9139 0.064 Uiso 0.680(2) 1 calc R U P A 1
C39 C 0.2970(4) 0.3689(4) 0.8884(3) 0.0768(14) Uani 0.680(2) 1 d D U P A 1
H39 H 0.2709 0.3735 0.9431 0.092 Uiso 0.680(2) 1 calc R U P A 1
C40 C 0.2062(3) 0.3233(2) 0.8234(3) 0.0785(10) Uani 0.680(2) 1 d D U P A 1
H40 H 0.1110 0.2938 0.8344 0.094 Uiso 0.680(2) 1 calc R U P A 1
C41 C 0.2296(4) 0.3117(4) 0.7386(3) 0.0733(14) Uani 0.680(2) 1 d D U P A 1
H41 H 0.1548 0.2773 0.6963 0.088 Uiso 0.680(2) 1 calc R U P A 1
C42 C 0.3711(4) 0.3543(8) 0.7211(3) 0.0523(14) Uani 0.680(2) 1 d D U P A 1
H42 H 0.3991 0.3494 0.6669 0.063 Uiso 0.680(2) 1 calc R U P A 1
O1' O 0.66331(11) 0.57511(10) 0.74961(8) 0.0246(2) Uani 0.320(2) 1 d . . P A 2
O2' O 0.6370(5) 0.5358(4) 0.9074(3) 0.0426(12) Uani 0.320(2) 1 d . . P A 2
S1' S 0.63170(14) 0.47601(13) 0.82103(13) 0.0249(4) Uani 0.320(2) 1 d . . P A 2
C37' C 0.46379(19) 0.40362(16) 0.79051(12) 0.0368(4) Uani 0.320(2) 1 d D U P A
2
C38' C 0.3552(5) 0.3801(6) 0.8461(4) 0.0507(18) Uani 0.320(2) 1 d D U P A 2
H38' H 0.3846 0.4042 0.9032 0.061 Uiso 0.320(2) 1 calc R U P A 2
C39' C 0.2062(3) 0.3233(2) 0.8234(3) 0.0785(10) Uani 0.320(2) 1 d D U P A 2
H39' H 0.1437 0.3141 0.8650 0.094 Uiso 0.320(2) 1 calc R U P A 2
C40' C 0.1563(6) 0.2844(6) 0.7457(4) 0.0540(18) Uani 0.320(2) 1 d D U P A 2
H40' H 0.0593 0.2432 0.7297 0.065 Uiso 0.320(2) 1 calc R U P A 2
C41' C 0.2536(5) 0.3072(6) 0.6894(4) 0.0367(14) Uani 0.320(2) 1 d D U P A 2
H41' H 0.2212 0.2813 0.6327 0.044 Uiso 0.320(2) 1 calc R U P A 2
C42' C 0.3975(6) 0.3661(13) 0.7099(3) 0.0297(16) Uani 0.320(2) 1 d D U P A 2
H42' H 0.4550 0.3821 0.6658 0.036 Uiso 0.320(2) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 C10 1.9684(14) . ?
Ge1 C1 1.9718(17) . ?
Ge1 Cl1 2.2200(7) . ?
Ge1 Ge2 2.4748(9) . ?
Ge2 O1' 1.8574(12) . ?
Ge2 O1 1.8574(12) . ?
Ge2 C28 1.9691(15) . ?
Ge2 C19 1.9734(16) . ?
C1 C2 1.414(2) . ?
C1 C6 1.417(2) . ?
C2 C3 1.392(2) . ?
C2 C7 1.504(2) . ?
C3 C4 1.388(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(3) . ?
C4 C8 1.509(3) . ?
C5 C6 1.393(2) . ?
C5 H5 0.9500 . ?
C6 C9 1.512(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C15 1.403(2) . ?
C10 C11 1.418(2) . ?
C11 C12 1.396(2) . ?
C11 C16 1.513(2) . ?
C12 C13 1.389(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(3) . ?
C13 C17 1.506(2) . ?
C14 C15 1.398(2) . ?
C14 H14 0.9500 . ?
C15 C18 1.507(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
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 C24 1.412(2) . ?
C19 C20 1.415(2) . ?
C20 C21 1.392(2) . ?
C20 C25 1.513(2) . ?
C21 C22 1.390(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(2) . ?
C22 C26 1.504(2) . ?
C23 C24 1.390(2) . ?
C23 H23 0.9500 . ?
C24 C27 1.509(2) . ?
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 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C33 1.410(2) . ?
C28 C29 1.412(2) . ?
C29 C30 1.394(2) . ?
C29 C34 1.501(2) . ?
C30 C31 1.387(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(2) . ?
C31 C35 1.501(2) . ?
C32 C33 1.398(2) . ?
C32 H32 0.9500 . ?
C33 C36 1.513(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
O1 S1 1.5599(15) . ?
O2 S1 1.436(3) . ?
S1 C37 1.862(2) . ?
C37 C38 1.365(3) . ?
C37 C42 1.377(4) . ?
C38 C39 1.359(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.310(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.421(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.418(4) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
O1' S1' 1.726(2) . ?
O2' S1' 1.504(6) . ?
S1' C37' 1.655(2) . ?
C37' C42' 1.405(4) . ?
C37' C38' 1.446(4) . ?
C38' C39' 1.449(4) . ?
C38' H38' 0.9500 . ?
C39' C40' 1.317(4) . ?
C39' H39' 0.9500 . ?
C40' C41' 1.373(4) . ?
C40' H40' 0.9500 . ?
C41' C42' 1.399(4) . ?
C41' H41' 0.9500 . ?
C42' H42' 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 Ge1 C1 106.77(6) . . ?
C10 Ge1 Cl1 102.51(5) . . ?
C1 Ge1 Cl1 113.14(5) . . ?
C10 Ge1 Ge2 131.97(5) . . ?
C1 Ge1 Ge2 105.85(4) . . ?
Cl1 Ge1 Ge2 95.89(3) . . ?
O1' Ge2 C28 103.45(6) . . ?
O1 Ge2 C28 103.45(6) . . ?
O1' Ge2 C19 109.28(6) . . ?
O1 Ge2 C19 109.28(6) . . ?
C28 Ge2 C19 112.73(6) . . ?
O1' Ge2 Ge1 102.44(4) . . ?
O1 Ge2 Ge1 102.44(4) . . ?
C28 Ge2 Ge1 125.32(4) . . ?
C19 Ge2 Ge1 102.60(5) . . ?
C2 C1 C6 118.62(14) . . ?
C2 C1 Ge1 126.35(11) . . ?
C6 C1 Ge1 114.99(11) . . ?
C3 C2 C1 119.35(15) . . ?
C3 C2 C7 117.37(15) . . ?
C1 C2 C7 123.28(14) . . ?
C4 C3 C2 122.45(17) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C3 C4 C5 117.80(16) . . ?
C3 C4 C8 120.71(18) . . ?
C5 C4 C8 121.47(17) . . ?
C4 C5 C6 122.03(15) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 119.62(15) . . ?
C5 C6 C9 117.52(14) . . ?
C1 C6 C9 122.86(14) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 119.06(12) . . ?
C15 C10 Ge1 124.31(11) . . ?
C11 C10 Ge1 116.39(11) . . ?
C12 C11 C10 118.97(14) . . ?
C12 C11 C16 116.99(14) . . ?
C10 C11 C16 124.04(12) . . ?
C13 C12 C11 122.35(15) . . ?
C13 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C14 C13 C12 117.82(13) . . ?
C14 C13 C17 121.05(17) . . ?
C12 C13 C17 121.13(17) . . ?
C13 C14 C15 122.30(15) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
C14 C15 C10 119.47(15) . . ?
C14 C15 C18 116.78(14) . . ?
C10 C15 C18 123.72(13) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 118.69(14) . . ?
C24 C19 Ge2 123.48(11) . . ?
C20 C19 Ge2 117.83(11) . . ?
C21 C20 C19 119.49(14) . . ?
C21 C20 C25 116.84(14) . . ?
C19 C20 C25 123.66(14) . . ?
C22 C21 C20 122.38(15) . . ?
C22 C21 H21 118.8 . . ?
C20 C21 H21 118.8 . . ?
C23 C22 C21 117.27(15) . . ?
C23 C22 C26 121.55(15) . . ?
C21 C22 C26 121.19(16) . . ?
C22 C23 C24 122.82(14) . . ?
C22 C23 H23 118.6 . . ?
C24 C23 H23 118.6 . . ?
C23 C24 C19 119.32(14) . . ?
C23 C24 C27 116.85(14) . . ?
C19 C24 C27 123.83(15) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 C29 118.73(13) . . ?
C33 C28 Ge2 118.53(11) . . ?
C29 C28 Ge2 122.74(10) . . ?
C30 C29 C28 119.48(13) . . ?
C30 C29 C34 117.14(14) . . ?
C28 C29 C34 123.38(13) . . ?
C31 C30 C29 122.28(14) . . ?
C31 C30 H30 118.9 . . ?
C29 C30 H30 118.9 . . ?
C32 C31 C30 117.73(13) . . ?
C32 C31 C35 120.50(15) . . ?
C30 C31 C35 121.77(15) . . ?
C31 C32 C33 122.27(14) . . ?
C31 C32 H32 118.9 . . ?
C33 C32 H32 118.9 . . ?
C32 C33 C28 119.44(14) . . ?
C32 C33 C36 115.98(13) . . ?
C28 C33 C36 124.58(13) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
S1 O1 Ge2 122.37(7) . . ?
O2 S1 O1 109.94(15) . . ?
O2 S1 C37 106.77(13) . . ?
O1 S1 C37 94.06(8) . . ?
C38 C37 C42 126.8(3) . . ?
C38 C37 S1 114.7(2) . . ?
C42 C37 S1 118.0(2) . . ?
C39 C38 C37 120.7(4) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C40 C39 C38 113.9(4) . . ?
C40 C39 H39 123.1 . . ?
C38 C39 H39 123.1 . . ?
C39 C40 C41 129.2(3) . . ?
C39 C40 H40 115.4 . . ?
C41 C40 H40 115.4 . . ?
C42 C41 C40 116.1(3) . . ?
C42 C41 H41 121.9 . . ?
C40 C41 H41 121.9 . . ?
C37 C42 C41 113.2(4) . . ?
C37 C42 H42 123.4 . . ?
C41 C42 H42 123.4 . . ?
S1' O1' Ge2 121.17(8) . . ?
O2' S1' C37' 105.4(2) . . ?
O2' S1' O1' 112.6(2) . . ?
C37' S1' O1' 95.99(10) . . ?
C42' C37' C38' 107.1(4) . . ?
C42' C37' S1' 128.9(3) . . ?
C38' C37' S1' 123.6(3) . . ?
C37' C38' C39' 126.6(5) . . ?
C37' C38' H38' 116.7 . . ?
C39' C38' H38' 116.7 . . ?
C40' C39' C38' 120.8(4) . . ?
C40' C39' H39' 119.6 . . ?
C38' C39' H39' 119.6 . . ?
C39' C40' C41' 115.6(5) . . ?
C39' C40' H40' 122.2 . . ?
C41' C40' H40' 122.2 . . ?
C40' C41' C42' 124.3(6) . . ?
C40' C41' H41' 117.9 . . ?
C42' C41' H41' 117.9 . . ?
C41' C42' C37' 125.3(6) . . ?
C41' C42' H42' 117.3 . . ?
C37' C42' H42' 117.3 . . ?

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
C6 C1 C2 C3 3.5(2) . . . . ?
Ge1 C1 C2 C3 -174.22(12) . . . . ?
C6 C1 C2 C7 -177.47(14) . . . . ?
Ge1 C1 C2 C7 4.8(2) . . . . ?
C1 C2 C3 C4 -1.0(2) . . . . ?
C7 C2 C3 C4 179.94(16) . . . . ?
C2 C3 C4 C5 -2.4(3) . . . . ?
C2 C3 C4 C8 176.41(17) . . . . ?
C3 C4 C5 C6 3.2(2) . . . . ?
C8 C4 C5 C6 -175.56(16) . . . . ?
C4 C5 C6 C1 -0.7(2) . . . . ?
C4 C5 C6 C9 179.08(15) . . . . ?
C2 C1 C6 C5 -2.7(2) . . . . ?
Ge1 C1 C6 C5 175.27(11) . . . . ?
C2 C1 C6 C9 177.53(14) . . . . ?
Ge1 C1 C6 C9 -4.47(18) . . . . ?
C15 C10 C11 C12 -0.5(2) . . . . ?
Ge1 C10 C11 C12 174.17(11) . . . . ?
C15 C10 C11 C16 179.29(14) . . . . ?
Ge1 C10 C11 C16 -6.07(19) . . . . ?
C10 C11 C12 C13 0.6(2) . . . . ?
C16 C11 C12 C13 -179.21(14) . . . . ?
C11 C12 C13 C14 0.2(2) . . . . ?
C11 C12 C13 C17 -179.19(15) . . . . ?
C12 C13 C14 C15 -1.1(2) . . . . ?
C17 C13 C14 C15 178.31(15) . . . . ?
C13 C14 C15 C10 1.2(2) . . . . ?
C13 C14 C15 C18 -177.14(15) . . . . ?
C11 C10 C15 C14 -0.4(2) . . . . ?
Ge1 C10 C15 C14 -174.55(11) . . . . ?
C11 C10 C15 C18 177.82(15) . . . . ?
Ge1 C10 C15 C18 3.6(2) . . . . ?
C24 C19 C20 C21 -1.3(2) . . . . ?
Ge2 C19 C20 C21 178.22(12) . . . . ?
C24 C19 C20 C25 179.32(15) . . . . ?
Ge2 C19 C20 C25 -1.1(2) . . . . ?
C19 C20 C21 C22 0.0(2) . . . . ?
C25 C20 C21 C22 179.36(16) . . . . ?
C20 C21 C22 C23 1.0(3) . . . . ?
C20 C21 C22 C26 -179.38(16) . . . . ?
C21 C22 C23 C24 -0.6(3) . . . . ?
C26 C22 C23 C24 179.79(17) . . . . ?
C22 C23 C24 C19 -0.8(3) . . . . ?
C22 C23 C24 C27 -179.99(16) . . . . ?
C20 C19 C24 C23 1.7(2) . . . . ?
Ge2 C19 C24 C23 -177.81(12) . . . . ?
C20 C19 C24 C27 -179.13(15) . . . . ?
Ge2 C19 C24 C27 1.4(2) . . . . ?
C33 C28 C29 C30 3.0(2) . . . . ?
Ge2 C28 C29 C30 -176.71(11) . . . . ?
C33 C28 C29 C34 -176.37(15) . . . . ?
Ge2 C28 C29 C34 3.9(2) . . . . ?
C28 C29 C30 C31 -1.6(2) . . . . ?
C34 C29 C30 C31 177.77(15) . . . . ?
C29 C30 C31 C32 -0.7(2) . . . . ?
C29 C30 C31 C35 179.49(15) . . . . ?
C30 C31 C32 C33 1.6(2) . . . . ?
C35 C31 C32 C33 -178.55(16) . . . . ?
C31 C32 C33 C28 -0.2(2) . . . . ?
C31 C32 C33 C36 -179.26(17) . . . . ?
C29 C28 C33 C32 -2.1(2) . . . . ?
Ge2 C28 C33 C32 177.61(12) . . . . ?
C29 C28 C33 C36 176.85(17) . . . . ?
Ge2 C28 C33 C36 -3.4(2) . . . . ?
C28 Ge2 O1 S1 -27.41(11) . . . . ?
C19 Ge2 O1 S1 92.89(11) . . . . ?
Ge1 Ge2 O1 S1 -158.82(9) . . . . ?
Ge2 O1 S1 O2 -91.80(15) . . . . ?
Ge2 O1 S1 C37 158.73(10) . . . . ?
O2 S1 C37 C38 141.7(2) . . . . ?
O1 S1 C37 C38 -106.1(2) . . . . ?
O2 S1 C37 C42 -31.6(5) . . . . ?
O1 S1 C37 C42 80.6(5) . . . . ?
C42 C37 C38 C39 -3.9(7) . . . . ?
S1 C37 C38 C39 -176.5(3) . . . . ?
C37 C38 C39 C40 2.2(5) . . . . ?
C38 C39 C40 C41 -0.8(6) . . . . ?
C39 C40 C41 C42 0.5(7) . . . . ?
C38 C37 C42 C41 3.3(9) . . . . ?
S1 C37 C42 C41 175.7(4) . . . . ?
C40 C41 C42 C37 -1.5(9) . . . . ?
C28 Ge2 O1' S1' 5.31(12) . . . . ?
C19 Ge2 O1' S1' 125.60(11) . . . . ?
Ge1 Ge2 O1' S1' -126.10(10) . . . . ?
Ge2 O1' S1' O2' 60.2(2) . . . . ?
Ge2 O1' S1' C37' 169.65(10) . . . . ?
O2' S1' C37' C42' 157.4(9) . . . . ?
O1' S1' C37' C42' 41.9(9) . . . . ?
O2' S1' C37' C38' -14.9(4) . . . . ?
O1' S1' C37' C38' -130.3(4) . . . . ?
C42' C37' C38' C39' 2.7(9) . . . . ?
S1' C37' C38' C39' 176.4(4) . . . . ?
C37' C38' C39' C40' 1.6(8) . . . . ?
C38' C39' C40' C41' -3.4(8) . . . . ?
C39' C40' C41' C42' 0.8(12) . . . . ?
C40' C41' C42' C37' 4.2(19) . . . . ?
C38' C37' C42' C41' -5.3(15) . . . . ?
S1' C37' C42' C41' -178.6(8) . . . . ?

_refine_diff_density_max         1.288
_refine_diff_density_min         -1.055
_refine_diff_density_rms         0.093
_shelxl_version_number           2014/6

_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measurement_device       'κ-geometry diffractometer'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_b15203
_database_code_depnum_ccdc_archive 'CCDC 1479171'
_audit_update_record             
;
2017-06-29 deposited with the CCDC.
2017-09-18 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H63 Cl O2 S Si2'
_chemical_formula_weight         795.67
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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, -z'

_cell_length_a                   10.124(3)
_cell_length_b                   13.745(3)
_cell_length_c                   17.836(5)
_cell_angle_alpha                107.93(2)
_cell_angle_beta                 97.174(7)
_cell_angle_gamma                98.522(6)
_cell_volume                     2296.7(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    110
_cell_measurement_reflns_used    5744
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      23.46
_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_F_000             856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.076
_exptl_absorpt_coefficient_mu    0.217
_shelx_estimated_absorpt_T_min   0.965
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.361698
_exptl_absorpt_correction_T_max  0.430511
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8417
_diffrn_reflns_av_unetI/netI     0.0969
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         3.107
_diffrn_reflns_theta_max         27.568
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.792
_diffrn_measured_fraction_theta_full 0.942
_diffrn_reflns_Laue_measured_fraction_max 0.792
_diffrn_reflns_Laue_measured_fraction_full 0.942
_diffrn_reflns_point_group_measured_fraction_max 0.792
_diffrn_reflns_point_group_measured_fraction_full 0.942
_reflns_number_total             8417
_reflns_number_gt                5184
_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       Apex2
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    SHELXT
_computing_structure_refinement  SHELXL-2014
_computing_molecular_graphics    XP
_computing_publication_material  cif2tables.py
_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)+(0.1023P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         8417
_refine_ls_number_parameters     499
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.1223
_refine_ls_R_factor_gt           0.0656
_refine_ls_wR_factor_ref         0.1867
_refine_ls_wR_factor_gt          0.1687
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.063
_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
Cl1 Cl 0.37314(9) 0.24147(7) 0.84390(5) 0.0278(2) Uani 1 1 d . . . . .
Si1 Si 0.45628(10) 0.20513(7) 0.73898(5) 0.0218(2) Uani 1 1 d . . . . .
S1 S 0.59465(10) 0.40976(7) 0.57552(5) 0.0330(3) Uani 1 1 d . . . . .
Si2 Si 0.48870(9) 0.37225(7) 0.72066(5) 0.0226(3) Uani 1 1 d . . . . .
O1 O 0.5636(2) 0.34787(17) 0.63844(13) 0.0255(6) Uani 1 1 d . . . . .
O2 O 0.7307(3) 0.3966(2) 0.56041(15) 0.0436(7) Uani 1 1 d . . . . .
C1 C 0.6311(3) 0.1728(3) 0.7567(2) 0.0237(8) Uani 1 1 d . . . . .
C2 C 0.7136(4) 0.1921(3) 0.8320(2) 0.0292(9) Uani 1 1 d . . . . .
C3 C 0.8340(4) 0.1561(3) 0.8351(2) 0.0347(9) Uani 1 1 d . . . . .
H3 H 0.8870 0.1681 0.8861 0.042 Uiso 1 1 calc R U . . .
C4 C 0.8811(4) 0.1029(3) 0.7669(2) 0.0350(9) Uani 1 1 d . . . . .
C5 C 0.8028(4) 0.0881(3) 0.6935(2) 0.0303(9) Uani 1 1 d . . . . .
H5 H 0.8343 0.0547 0.6460 0.036 Uiso 1 1 calc R U . . .
C6 C 0.6790(3) 0.1207(3) 0.6869(2) 0.0248(8) Uani 1 1 d . . . . .
C7 C 0.6809(4) 0.2526(3) 0.9114(2) 0.0390(10) Uani 1 1 d . . . . .
H7A H 0.6072 0.2096 0.9247 0.059 Uiso 1 1 calc R U . . .
H7B H 0.6525 0.3164 0.9078 0.059 Uiso 1 1 calc R U . . .
H7C H 0.7617 0.2709 0.9533 0.059 Uiso 1 1 calc R U . . .
C8 C 1.0134(4) 0.0646(3) 0.7728(3) 0.0482(11) Uani 1 1 d . . . . .
H8A H 1.0221 0.0198 0.7197 0.072 Uiso 1 1 calc R U . . .
H8B H 1.0142 0.0246 0.8098 0.072 Uiso 1 1 calc R U . . .
H8C H 1.0895 0.1244 0.7927 0.072 Uiso 1 1 calc R U . . .
C9 C 0.6046(4) 0.1010(3) 0.6036(2) 0.0313(9) Uani 1 1 d . . . . .
H9A H 0.6696 0.0964 0.5669 0.047 Uiso 1 1 calc R U . . .
H9B H 0.5578 0.1585 0.6034 0.047 Uiso 1 1 calc R U . . .
H9C H 0.5379 0.0354 0.5863 0.047 Uiso 1 1 calc R U . . .
C10 C 0.3335(3) 0.0826(2) 0.67086(19) 0.0209(8) Uani 1 1 d . . . . .
C11 C 0.3133(3) -0.0060(3) 0.69603(19) 0.0219(8) Uani 1 1 d . . . . .
C12 C 0.2271(3) -0.0981(3) 0.64565(19) 0.0227(8) Uani 1 1 d . . . . .
H12 H 0.2164 -0.1573 0.6628 0.027 Uiso 1 1 calc R U . . .
C13 C 0.1564(3) -0.1063(3) 0.5713(2) 0.0251(8) Uani 1 1 d . . . . .
C14 C 0.1741(3) -0.0188(3) 0.54792(19) 0.0215(8) Uani 1 1 d . . . . .
H14 H 0.1240 -0.0220 0.4982 0.026 Uiso 1 1 calc R U . . .
C15 C 0.2629(3) 0.0739(2) 0.59480(19) 0.0206(8) Uani 1 1 d . . . . .
C16 C 0.3803(4) -0.0074(3) 0.7762(2) 0.0298(9) Uani 1 1 d . . . . .
H16A H 0.3297 0.0244 0.8176 0.045 Uiso 1 1 calc R U . . .
H16B H 0.4739 0.0320 0.7895 0.045 Uiso 1 1 calc R U . . .
H16C H 0.3808 -0.0797 0.7735 0.045 Uiso 1 1 calc R U . . .
C17 C 0.0690(4) -0.2087(3) 0.5152(2) 0.0317(9) Uani 1 1 d . . . . .
H17A H 0.0286 -0.1988 0.4659 0.047 Uiso 1 1 calc R U . . .
H17B H -0.0032 -0.2317 0.5414 0.047 Uiso 1 1 calc R U . . .
H17C H 0.1254 -0.2616 0.5022 0.047 Uiso 1 1 calc R U . . .
C18 C 0.2816(4) 0.1572(3) 0.5566(2) 0.0265(8) Uani 1 1 d . . . . .
H18A H 0.3342 0.2222 0.5964 0.040 Uiso 1 1 calc R U . . .
H18B H 0.1926 0.1684 0.5365 0.040 Uiso 1 1 calc R U . . .
H18C H 0.3303 0.1351 0.5120 0.040 Uiso 1 1 calc R U . . .
C19 C 0.6123(4) 0.4554(3) 0.8155(2) 0.0262(8) Uani 1 1 d . . . . .
C20 C 0.5600(4) 0.5125(3) 0.8827(2) 0.0266(8) Uani 1 1 d . . . . .
C21 C 0.6488(4) 0.5681(3) 0.9545(2) 0.0301(9) Uani 1 1 d . . . . .
H21 H 0.6128 0.6064 0.9986 0.036 Uiso 1 1 calc R U . . .
C22 C 0.7865(4) 0.5700(3) 0.9646(2) 0.0368(10) Uani 1 1 d . . . . .
C23 C 0.8372(4) 0.5160(3) 0.8985(2) 0.0351(9) Uani 1 1 d . . . . .
H23 H 0.9321 0.5175 0.9036 0.042 Uiso 1 1 calc R U . . .
C24 C 0.7527(4) 0.4593(3) 0.8246(2) 0.0284(9) Uani 1 1 d . . . . .
C25 C 0.4121(3) 0.5186(3) 0.8806(2) 0.0303(9) Uani 1 1 d . . . . .
H25A H 0.3959 0.5469 0.9355 0.046 Uiso 1 1 calc R U . . .
H25B H 0.3560 0.4487 0.8546 0.046 Uiso 1 1 calc R U . . .
H25C H 0.3884 0.5643 0.8505 0.046 Uiso 1 1 calc R U . . .
C26 C 0.8796(4) 0.6287(4) 1.0434(2) 0.0544(13) Uani 1 1 d . . . . .
H26A H 0.9741 0.6347 1.0354 0.082 Uiso 1 1 calc R U . . .
H26B H 0.8658 0.5912 1.0813 0.082 Uiso 1 1 calc R U . . .
H26C H 0.8595 0.6986 1.0648 0.082 Uiso 1 1 calc R U . . .
C27 C 0.8235(4) 0.4062(3) 0.7581(2) 0.0370(10) Uani 1 1 d . . . . .
H27A H 0.7745 0.3342 0.7308 0.055 Uiso 1 1 calc R U . . .
H27B H 0.9168 0.4061 0.7808 0.055 Uiso 1 1 calc R U . . .
H27C H 0.8252 0.4439 0.7196 0.055 Uiso 1 1 calc R U . . .
C28 C 0.3456(3) 0.4372(3) 0.69645(19) 0.0230(8) Uani 1 1 d . . . . .
C29 C 0.2049(3) 0.3938(2) 0.68234(18) 0.0204(8) Uani 1 1 d . . . . .
C30 C 0.1105(4) 0.4412(3) 0.65120(19) 0.0244(8) Uani 1 1 d . . . . .
H30 H 0.0171 0.4094 0.6402 0.029 Uiso 1 1 calc R U . . .
C31 C 0.1472(4) 0.5335(3) 0.6355(2) 0.0291(9) Uani 1 1 d . . . . .
C32 C 0.2835(4) 0.5801(3) 0.6546(2) 0.0289(9) Uani 1 1 d . . . . .
H32 H 0.3102 0.6444 0.6458 0.035 Uiso 1 1 calc R U . . .
C33 C 0.3828(4) 0.5361(3) 0.68611(19) 0.0253(8) Uani 1 1 d . . . . .
C34 C 0.1507(3) 0.3013(3) 0.7054(2) 0.0249(8) Uani 1 1 d . . . . .
H34A H 0.1509 0.3237 0.7632 0.037 Uiso 1 1 calc R U . . .
H34B H 0.2083 0.2493 0.6919 0.037 Uiso 1 1 calc R U . . .
H34C H 0.0577 0.2705 0.6763 0.037 Uiso 1 1 calc R U . . .
C35 C 0.0421(4) 0.5849(3) 0.6026(2) 0.0437(11) Uani 1 1 d . . . . .
H35A H 0.0467 0.6546 0.6407 0.066 Uiso 1 1 calc R U . . .
H35B H -0.0486 0.5426 0.5946 0.066 Uiso 1 1 calc R U . . .
H35C H 0.0603 0.5907 0.5513 0.066 Uiso 1 1 calc R U . . .
C36 C 0.5234(4) 0.6023(3) 0.7137(2) 0.0324(9) Uani 1 1 d . . . . .
H36A H 0.5402 0.6428 0.6780 0.049 Uiso 1 1 calc R U . . .
H36B H 0.5903 0.5574 0.7126 0.049 Uiso 1 1 calc R U . . .
H36C H 0.5315 0.6500 0.7685 0.049 Uiso 1 1 calc R U . . .
C37 C 0.4795(4) 0.3208(3) 0.4894(2) 0.0256(8) Uani 1 1 d . . . . .
C38 C 0.5188(4) 0.2337(3) 0.4405(2) 0.0277(8) Uani 1 1 d . . . . .
H38 H 0.6068 0.2202 0.4529 0.033 Uiso 1 1 calc R U . . .
C39 C 0.4284(4) 0.1674(3) 0.3739(2) 0.0301(9) Uani 1 1 d . . . . .
H39 H 0.4529 0.1066 0.3408 0.036 Uiso 1 1 calc R U . . .
C40 C 0.3004(4) 0.1895(3) 0.3548(2) 0.0343(9) Uani 1 1 d . . . . .
H40 H 0.2383 0.1439 0.3087 0.041 Uiso 1 1 calc R U . . .
C41 C 0.2642(4) 0.2776(3) 0.4030(2) 0.0372(10) Uani 1 1 d . . . . .
H41 H 0.1776 0.2927 0.3897 0.045 Uiso 1 1 calc R U . . .
C42 C 0.3538(4) 0.3437(3) 0.4706(2) 0.0342(9) Uani 1 1 d . . . . .
H42 H 0.3291 0.4044 0.5038 0.041 Uiso 1 1 calc R U . . .
C1S C 0.1526(11) 0.7279(9) 0.8474(5) 0.201(5) Uani 1 1 d D U . . .
H1S1 H 0.1862 0.6924 0.7991 0.302 Uiso 1 1 calc R U . . .
H1S2 H 0.2131 0.7955 0.8761 0.302 Uiso 1 1 calc R U . . .
H1S3 H 0.1500 0.6850 0.8823 0.302 Uiso 1 1 calc R U . . .
C2S C 0.0049(12) 0.7455(10) 0.8229(6) 0.208(4) Uani 1 1 d D U . . .
H2S1 H 0.0060 0.7888 0.7877 0.250 Uiso 1 1 calc R U . . .
H2S2 H -0.0574 0.6778 0.7939 0.250 Uiso 1 1 calc R U . . .
C3S C -0.0414(13) 0.8002(9) 0.8993(6) 0.213(4) Uani 1 1 d D U . . .
H3S1 H 0.0231 0.8672 0.9272 0.255 Uiso 1 1 calc R U . . .
H3S2 H -0.0371 0.7569 0.9344 0.255 Uiso 1 1 calc R U . . .
C4S C -0.1867(13) 0.8229(11) 0.8881(7) 0.233(4) Uani 1 1 d D U . . .
H4S1 H -0.2492 0.7570 0.8545 0.280 Uiso 1 1 calc R U . . .
H4S2 H -0.1877 0.8723 0.8578 0.280 Uiso 1 1 calc R U . . .
C5S C -0.2452(13) 0.8688(10) 0.9660(7) 0.227(4) Uani 1 1 d D U . . .
H5S1 H -0.2531 0.8197 0.9966 0.273 Uiso 1 1 calc R U . . .
H5S2 H -0.1878 0.9362 1.0010 0.273 Uiso 1 1 calc R U . . .
C6S C -0.3859(15) 0.8833(13) 0.9326(9) 0.366(11) Uani 1 1 d D U . . .
H6S1 H -0.4323 0.9122 0.9770 0.549 Uiso 1 1 calc R U . . .
H6S2 H -0.3750 0.9312 0.9019 0.549 Uiso 1 1 calc R U . . .
H6S3 H -0.4398 0.8156 0.8975 0.549 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 Si1 2.0981(13) . ?
Si1 C10 1.897(3) . ?
Si1 C1 1.900(4) . ?
Si1 Si2 2.3993(14) . ?
S1 O2 1.462(3) . ?
S1 O1 1.637(2) . ?
S1 C37 1.785(4) . ?
Si2 O1 1.700(2) . ?
Si2 C28 1.883(4) . ?
Si2 C19 1.894(4) . ?
C1 C6 1.415(5) . ?
C1 C2 1.416(5) . ?
C2 C3 1.383(5) . ?
C2 C7 1.510(5) . ?
C3 C4 1.394(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(5) . ?
C4 C8 1.514(5) . ?
C5 C6 1.395(5) . ?
C5 H5 0.9500 . ?
C6 C9 1.504(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C15 1.413(5) . ?
C10 C11 1.420(5) . ?
C11 C12 1.395(4) . ?
C11 C16 1.512(5) . ?
C12 C13 1.390(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(5) . ?
C13 C17 1.519(5) . ?
C14 C15 1.396(4) . ?
C14 H14 0.9500 . ?
C15 C18 1.502(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
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 C24 1.402(5) . ?
C19 C20 1.427(5) . ?
C20 C21 1.392(5) . ?
C20 C25 1.508(5) . ?
C21 C22 1.378(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(5) . ?
C22 C26 1.504(5) . ?
C23 C24 1.403(5) . ?
C23 H23 0.9500 . ?
C24 C27 1.512(5) . ?
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 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.419(5) . ?
C28 C33 1.430(5) . ?
C29 C30 1.385(5) . ?
C29 C34 1.504(4) . ?
C30 C31 1.390(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(5) . ?
C31 C35 1.515(5) . ?
C32 C33 1.393(5) . ?
C32 H32 0.9500 . ?
C33 C36 1.505(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C42 1.382(5) . ?
C37 C38 1.392(5) . ?
C38 C39 1.376(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.399(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.381(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.381(5) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C1S C2S 1.580(7) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C3S 1.507(7) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.550(7) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S C5S 1.567(7) . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
C5S C6S 1.539(7) . ?
C5S H5S1 0.9900 . ?
C5S H5S2 0.9900 . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 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
C10 Si1 C1 108.82(15) . . ?
C10 Si1 Cl1 102.57(11) . . ?
C1 Si1 Cl1 111.77(11) . . ?
C10 Si1 Si2 126.13(11) . . ?
C1 Si1 Si2 106.99(11) . . ?
Cl1 Si1 Si2 99.86(5) . . ?
O2 S1 O1 105.23(14) . . ?
O2 S1 C37 105.88(16) . . ?
O1 S1 C37 97.83(14) . . ?
O1 Si2 C28 104.53(13) . . ?
O1 Si2 C19 112.28(14) . . ?
C28 Si2 C19 112.80(15) . . ?
O1 Si2 Si1 101.47(9) . . ?
C28 Si2 Si1 123.89(11) . . ?
C19 Si2 Si1 101.45(12) . . ?
S1 O1 Si2 134.54(15) . . ?
C6 C1 C2 118.0(3) . . ?
C6 C1 Si1 115.5(3) . . ?
C2 C1 Si1 126.5(3) . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 C7 116.2(3) . . ?
C1 C2 C7 124.3(3) . . ?
C2 C3 C4 123.0(4) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
C5 C4 C3 117.2(4) . . ?
C5 C4 C8 121.4(4) . . ?
C3 C4 C8 121.4(4) . . ?
C4 C5 C6 122.2(3) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 120.1(3) . . ?
C5 C6 C9 116.9(3) . . ?
C1 C6 C9 123.0(3) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 117.8(3) . . ?
C15 C10 Si1 123.3(2) . . ?
C11 C10 Si1 118.9(2) . . ?
C12 C11 C10 119.8(3) . . ?
C12 C11 C16 116.6(3) . . ?
C10 C11 C16 123.6(3) . . ?
C13 C12 C11 122.3(3) . . ?
C13 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C14 C13 C12 117.5(3) . . ?
C14 C13 C17 120.7(3) . . ?
C12 C13 C17 121.7(3) . . ?
C13 C14 C15 122.3(3) . . ?
C13 C14 H14 118.8 . . ?
C15 C14 H14 118.8 . . ?
C14 C15 C10 120.1(3) . . ?
C14 C15 C18 115.4(3) . . ?
C10 C15 C18 124.4(3) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 118.0(3) . . ?
C24 C19 Si2 123.2(3) . . ?
C20 C19 Si2 118.8(3) . . ?
C21 C20 C19 119.3(3) . . ?
C21 C20 C25 116.9(3) . . ?
C19 C20 C25 123.7(3) . . ?
C22 C21 C20 123.1(3) . . ?
C22 C21 H21 118.5 . . ?
C20 C21 H21 118.5 . . ?
C21 C22 C23 117.4(3) . . ?
C21 C22 C26 121.9(3) . . ?
C23 C22 C26 120.7(4) . . ?
C22 C23 C24 122.1(4) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
C19 C24 C23 120.2(3) . . ?
C19 C24 C27 124.1(3) . . ?
C23 C24 C27 115.7(3) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 117.3(3) . . ?
C29 C28 Si2 125.9(2) . . ?
C33 C28 Si2 116.6(2) . . ?
C30 C29 C28 120.1(3) . . ?
C30 C29 C34 117.1(3) . . ?
C28 C29 C34 122.7(3) . . ?
C29 C30 C31 122.5(3) . . ?
C29 C30 H30 118.7 . . ?
C31 C30 H30 118.7 . . ?
C32 C31 C30 117.6(3) . . ?
C32 C31 C35 120.7(3) . . ?
C30 C31 C35 121.7(3) . . ?
C31 C32 C33 122.3(3) . . ?
C31 C32 H32 118.8 . . ?
C33 C32 H32 118.8 . . ?
C32 C33 C28 119.8(3) . . ?
C32 C33 C36 116.1(3) . . ?
C28 C33 C36 123.9(3) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C42 C37 C38 121.2(3) . . ?
C42 C37 S1 118.2(3) . . ?
C38 C37 S1 120.5(3) . . ?
C39 C38 C37 119.1(4) . . ?
C39 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
C38 C39 C40 120.0(3) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C41 C40 C39 120.1(4) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C42 C41 C40 120.2(4) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C42 C37 119.4(4) . . ?
C41 C42 H42 120.3 . . ?
C37 C42 H42 120.3 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C3S C2S C1S 107.1(8) . . ?
C3S C2S H2S1 110.3 . . ?
C1S C2S H2S1 110.3 . . ?
C3S C2S H2S2 110.3 . . ?
C1S C2S H2S2 110.3 . . ?
H2S1 C2S H2S2 108.6 . . ?
C2S C3S C4S 115.1(10) . . ?
C2S C3S H3S1 108.5 . . ?
C4S C3S H3S1 108.5 . . ?
C2S C3S H3S2 108.5 . . ?
C4S C3S H3S2 108.5 . . ?
H3S1 C3S H3S2 107.5 . . ?
C3S C4S C5S 117.0(10) . . ?
C3S C4S H4S1 108.0 . . ?
C5S C4S H4S1 108.0 . . ?
C3S C4S H4S2 108.0 . . ?
C5S C4S H4S2 108.0 . . ?
H4S1 C4S H4S2 107.3 . . ?
C6S C5S C4S 102.5(10) . . ?
C6S C5S H5S1 111.3 . . ?
C4S C5S H5S1 111.3 . . ?
C6S C5S H5S2 111.3 . . ?
C4S C5S H5S2 111.3 . . ?
H5S1 C5S H5S2 109.2 . . ?
C5S C6S H6S1 109.5 . . ?
C5S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
C5S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 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
O2 S1 O1 Si2 139.5(2) . . . . ?
C37 S1 O1 Si2 -111.6(2) . . . . ?
C28 Si2 O1 S1 36.6(2) . . . . ?
C19 Si2 O1 S1 -86.0(2) . . . . ?
Si1 Si2 O1 S1 166.40(17) . . . . ?
C6 C1 C2 C3 -2.7(5) . . . . ?
Si1 C1 C2 C3 174.6(3) . . . . ?
C6 C1 C2 C7 176.0(3) . . . . ?
Si1 C1 C2 C7 -6.7(5) . . . . ?
C1 C2 C3 C4 1.6(6) . . . . ?
C7 C2 C3 C4 -177.2(3) . . . . ?
C2 C3 C4 C5 1.0(6) . . . . ?
C2 C3 C4 C8 -179.9(3) . . . . ?
C3 C4 C5 C6 -2.5(5) . . . . ?
C8 C4 C5 C6 178.4(3) . . . . ?
C4 C5 C6 C1 1.4(5) . . . . ?
C4 C5 C6 C9 179.3(3) . . . . ?
C2 C1 C6 C5 1.3(5) . . . . ?
Si1 C1 C6 C5 -176.3(2) . . . . ?
C2 C1 C6 C9 -176.5(3) . . . . ?
Si1 C1 C6 C9 5.9(4) . . . . ?
C1 Si1 C10 C15 -118.9(3) . . . . ?
Cl1 Si1 C10 C15 122.6(3) . . . . ?
Si2 Si1 C10 C15 10.3(3) . . . . ?
C1 Si1 C10 C11 59.4(3) . . . . ?
Cl1 Si1 C10 C11 -59.1(3) . . . . ?
Si2 Si1 C10 C11 -171.43(19) . . . . ?
C15 C10 C11 C12 0.6(4) . . . . ?
Si1 C10 C11 C12 -177.7(2) . . . . ?
C15 C10 C11 C16 -179.1(3) . . . . ?
Si1 C10 C11 C16 2.5(4) . . . . ?
C10 C11 C12 C13 -1.5(5) . . . . ?
C16 C11 C12 C13 178.2(3) . . . . ?
C11 C12 C13 C14 0.0(5) . . . . ?
C11 C12 C13 C17 176.6(3) . . . . ?
C12 C13 C14 C15 2.4(5) . . . . ?
C17 C13 C14 C15 -174.2(3) . . . . ?
C13 C14 C15 C10 -3.3(5) . . . . ?
C13 C14 C15 C18 173.5(3) . . . . ?
C11 C10 C15 C14 1.7(4) . . . . ?
Si1 C10 C15 C14 180.0(2) . . . . ?
C11 C10 C15 C18 -174.8(3) . . . . ?
Si1 C10 C15 C18 3.5(4) . . . . ?
O1 Si2 C19 C24 -25.4(3) . . . . ?
C28 Si2 C19 C24 -143.2(3) . . . . ?
Si1 Si2 C19 C24 82.2(3) . . . . ?
O1 Si2 C19 C20 158.2(3) . . . . ?
C28 Si2 C19 C20 40.4(3) . . . . ?
Si1 Si2 C19 C20 -94.2(3) . . . . ?
C24 C19 C20 C21 -1.1(5) . . . . ?
Si2 C19 C20 C21 175.5(3) . . . . ?
C24 C19 C20 C25 177.7(3) . . . . ?
Si2 C19 C20 C25 -5.7(5) . . . . ?
C19 C20 C21 C22 -0.7(6) . . . . ?
C25 C20 C21 C22 -179.5(3) . . . . ?
C20 C21 C22 C23 1.9(6) . . . . ?
C20 C21 C22 C26 -178.6(4) . . . . ?
C21 C22 C23 C24 -1.4(6) . . . . ?
C26 C22 C23 C24 179.1(4) . . . . ?
C20 C19 C24 C23 1.5(5) . . . . ?
Si2 C19 C24 C23 -174.9(3) . . . . ?
C20 C19 C24 C27 -177.7(3) . . . . ?
Si2 C19 C24 C27 5.9(5) . . . . ?
C22 C23 C24 C19 -0.3(6) . . . . ?
C22 C23 C24 C27 179.0(4) . . . . ?
O1 Si2 C28 C29 111.5(3) . . . . ?
C19 Si2 C28 C29 -126.3(3) . . . . ?
Si1 Si2 C28 C29 -3.5(3) . . . . ?
O1 Si2 C28 C33 -64.0(3) . . . . ?
C19 Si2 C28 C33 58.2(3) . . . . ?
Si1 Si2 C28 C33 -178.95(19) . . . . ?
C33 C28 C29 C30 7.0(4) . . . . ?
Si2 C28 C29 C30 -168.4(2) . . . . ?
C33 C28 C29 C34 -168.3(3) . . . . ?
Si2 C28 C29 C34 16.2(4) . . . . ?
C28 C29 C30 C31 -2.5(5) . . . . ?
C34 C29 C30 C31 173.1(3) . . . . ?
C29 C30 C31 C32 -2.1(5) . . . . ?
C29 C30 C31 C35 -179.0(3) . . . . ?
C30 C31 C32 C33 1.9(5) . . . . ?
C35 C31 C32 C33 178.9(3) . . . . ?
C31 C32 C33 C28 2.8(5) . . . . ?
C31 C32 C33 C36 -172.4(3) . . . . ?
C29 C28 C33 C32 -7.2(4) . . . . ?
Si2 C28 C33 C32 168.8(2) . . . . ?
C29 C28 C33 C36 167.6(3) . . . . ?
Si2 C28 C33 C36 -16.5(4) . . . . ?
O2 S1 C37 C42 -153.6(3) . . . . ?
O1 S1 C37 C42 98.0(3) . . . . ?
O2 S1 C37 C38 23.1(3) . . . . ?
O1 S1 C37 C38 -85.2(3) . . . . ?
C42 C37 C38 C39 -2.4(5) . . . . ?
S1 C37 C38 C39 -179.0(3) . . . . ?
C37 C38 C39 C40 1.8(5) . . . . ?
C38 C39 C40 C41 -0.3(5) . . . . ?
C39 C40 C41 C42 -0.5(5) . . . . ?
C40 C41 C42 C37 -0.1(5) . . . . ?
C38 C37 C42 C41 1.6(5) . . . . ?
S1 C37 C42 C41 178.3(3) . . . . ?
C1S C2S C3S C4S -178.9(10) . . . . ?
C2S C3S C4S C5S 173.7(11) . . . . ?
C3S C4S C5S C6S 178.7(12) . . . . ?

_refine_diff_density_max         0.780
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.075
_shelxl_version_number           2014/6

_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measurement_device       'κ-geometry diffractometer'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_b15266
_database_code_depnum_ccdc_archive 'CCDC 1479173'
_audit_update_record             
;
2017-06-29 deposited with the CCDC.
2017-09-18 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H51 Cl O2 S Si2'
_chemical_formula_weight         723.52
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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, -z'

_cell_length_a                   10.079(3)
_cell_length_b                   13.524(4)
_cell_length_c                   18.630(6)
_cell_angle_alpha                109.589(17)
_cell_angle_beta                 96.277(17)
_cell_angle_gamma                97.257(14)
_cell_volume                     2342.0(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    110
_cell_measurement_reflns_used    9975
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      30.99
_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.026
_exptl_crystal_F_000             772
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.094
_exptl_absorpt_coefficient_mu    0.207
_shelx_estimated_absorpt_T_min   0.956
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6699
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63513
_diffrn_reflns_av_unetI/netI     0.0691
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.298
_diffrn_reflns_theta_max         32.688
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             17038
_reflns_number_gt                11126
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       Apex2
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    SHELXT
_computing_structure_refinement  SHELXL-2014
_computing_molecular_graphics    XP
_computing_publication_material  cif2tables.py
_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)+(0.0956P)²+0.2768P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         17038
_refine_ls_number_parameters     455
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0582
_refine_ls_wR_factor_ref         0.1823
_refine_ls_wR_factor_gt          0.1612
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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_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
Cl1 Cl 0.37820(4) 0.74123(3) 0.83896(2) 0.02068(10) Uani 1 1 d . . . . .
Si1 Si 0.46861(5) 0.70854(4) 0.73938(3) 0.01490(10) Uani 1 1 d . . . . .
Si2 Si 0.50438(5) 0.88307(4) 0.73131(3) 0.01491(10) Uani 1 1 d . . . . .
O1 O 0.58691(13) 0.86118(10) 0.65430(7) 0.0199(3) Uani 1 1 d . . . . .
S1 S 0.63102(5) 0.92704(4) 0.59916(3) 0.02665(12) Uani 1 1 d . . . . .
O2 O 0.76192(15) 0.90008(15) 0.58091(9) 0.0401(4) Uani 1 1 d . . . . .
C1 C 0.64264(18) 0.67365(14) 0.75593(10) 0.0183(3) Uani 1 1 d . . . . .
C2 C 0.72188(19) 0.69233(15) 0.82879(11) 0.0225(4) Uani 1 1 d . . . . .
C3 C 0.8465(2) 0.65822(16) 0.83156(13) 0.0284(4) Uani 1 1 d . . . . .
H3 H 0.8971 0.6689 0.8804 0.034 Uiso 1 1 calc R U . . .
C4 C 0.8994(2) 0.60902(16) 0.76517(14) 0.0307(5) Uani 1 1 d . . . . .
C5 C 0.8243(2) 0.59494(16) 0.69510(13) 0.0290(4) Uani 1 1 d . . . . .
H5 H 0.8601 0.5632 0.6493 0.035 Uiso 1 1 calc R U . . .
C6 C 0.69772(19) 0.62543(15) 0.68855(11) 0.0224(4) Uani 1 1 d . . . . .
C7 C 0.6811(2) 0.74848(18) 0.90570(12) 0.0298(4) Uani 1 1 d . . . . .
H7A H 0.6068 0.7021 0.9147 0.045 Uiso 1 1 calc R U . . .
H7B H 0.6510 0.8146 0.9055 0.045 Uiso 1 1 calc R U . . .
H7C H 0.7588 0.7653 0.9469 0.045 Uiso 1 1 calc R U . . .
C8 C 1.0348(2) 0.5728(2) 0.76997(18) 0.0462(7) Uani 1 1 d . . . . .
H8A H 1.0277 0.5133 0.7890 0.069 Uiso 1 1 calc R U . . .
H8B H 1.1033 0.6320 0.8054 0.069 Uiso 1 1 calc R U . . .
H8C H 1.0611 0.5496 0.7186 0.069 Uiso 1 1 calc R U . . .
C9 C 0.6266(2) 0.60595(18) 0.60837(12) 0.0295(4) Uani 1 1 d . . . . .
H9A H 0.6938 0.6034 0.5738 0.044 Uiso 1 1 calc R U . . .
H9B H 0.5764 0.6638 0.6095 0.044 Uiso 1 1 calc R U . . .
H9C H 0.5635 0.5380 0.5897 0.044 Uiso 1 1 calc R U . . .
C10 C 0.34763(18) 0.58680(13) 0.66855(10) 0.0167(3) Uani 1 1 d . . . . .
C11 C 0.32409(18) 0.49422(14) 0.68829(10) 0.0184(3) Uani 1 1 d . . . . .
C12 C 0.23172(19) 0.40555(14) 0.63913(11) 0.0210(4) Uani 1 1 d . . . . .
H12 H 0.2181 0.3438 0.6527 0.025 Uiso 1 1 calc R U . . .
C13 C 0.15870(19) 0.40404(14) 0.57085(11) 0.0204(3) Uani 1 1 d . . . . .
C14 C 0.18310(18) 0.49427(14) 0.55173(10) 0.0193(3) Uani 1 1 d . . . . .
H14 H 0.1335 0.4954 0.5057 0.023 Uiso 1 1 calc R U . . .
C15 C 0.27826(18) 0.58387(14) 0.59786(10) 0.0172(3) Uani 1 1 d . . . . .
C16 C 0.3941(2) 0.48552(15) 0.76136(11) 0.0249(4) Uani 1 1 d . . . . .
H16A H 0.3516 0.5233 0.8051 0.037 Uiso 1 1 calc R U . . .
H16B H 0.4901 0.5173 0.7705 0.037 Uiso 1 1 calc R U . . .
H16C H 0.3860 0.4103 0.7559 0.037 Uiso 1 1 calc R U . . .
C17 C 0.0604(2) 0.30681(16) 0.51777(13) 0.0299(4) Uani 1 1 d . . . . .
H17A H 0.0172 0.3222 0.4739 0.045 Uiso 1 1 calc R U . . .
H17B H -0.0090 0.2877 0.5460 0.045 Uiso 1 1 calc R U . . .
H17C H 0.1092 0.2474 0.4989 0.045 Uiso 1 1 calc R U . . .
C18 C 0.3037(2) 0.67078(15) 0.56496(11) 0.0225(4) Uani 1 1 d . . . . .
H18A H 0.3407 0.6435 0.5170 0.034 Uiso 1 1 calc R U . . .
H18B H 0.3686 0.7309 0.6023 0.034 Uiso 1 1 calc R U . . .
H18C H 0.2183 0.6946 0.5542 0.034 Uiso 1 1 calc R U . . .
C19 C 0.62080(17) 0.96265(13) 0.82513(10) 0.0170(3) Uani 1 1 d . . . . .
C20 C 0.56467(18) 1.01858(14) 0.89068(10) 0.0178(3) Uani 1 1 d . . . . .
C21 C 0.64710(19) 1.07161(15) 0.96185(11) 0.0221(4) Uani 1 1 d . . . . .
H21 H 0.6073 1.1080 1.0049 0.026 Uiso 1 1 calc R U . . .
C22 C 0.7862(2) 1.07291(16) 0.97183(11) 0.0256(4) Uani 1 1 d . . . . .
C23 C 0.84120(19) 1.01943(16) 0.90784(12) 0.0252(4) Uani 1 1 d . . . . .
H23 H 0.9361 1.0197 0.9136 0.030 Uiso 1 1 calc R U . . .
C24 C 0.76249(18) 0.96504(15) 0.83517(11) 0.0204(3) Uani 1 1 d . . . . .
C25 C 0.41604(18) 1.02604(15) 0.88769(11) 0.0210(4) Uani 1 1 d . . . . .
H25A H 0.3952 1.0511 0.9403 0.032 Uiso 1 1 calc R U . . .
H25B H 0.3615 0.9556 0.8585 0.032 Uiso 1 1 calc R U . . .
H25C H 0.3950 1.0763 0.8623 0.032 Uiso 1 1 calc R U . . .
C26 C 0.8737(2) 1.1304(2) 1.04950(13) 0.0401(6) Uani 1 1 d . . . . .
H26A H 0.8530 1.0927 1.0847 0.060 Uiso 1 1 calc R U . . .
H26B H 0.8556 1.2033 1.0706 0.060 Uiso 1 1 calc R U . . .
H26C H 0.9694 1.1326 1.0438 0.060 Uiso 1 1 calc R U . . .
C27 C 0.83836(19) 0.91384(17) 0.77105(12) 0.0265(4) Uani 1 1 d . . . . .
H27A H 0.8434 0.9555 0.7371 0.040 Uiso 1 1 calc R U . . .
H27B H 0.7909 0.8412 0.7412 0.040 Uiso 1 1 calc R U . . .
H27C H 0.9302 0.9115 0.7931 0.040 Uiso 1 1 calc R U . . .
C28 C 0.36266(17) 0.95328(13) 0.70936(10) 0.0165(3) Uani 1 1 d . . . . .
C29 C 0.22326(17) 0.90729(13) 0.68916(10) 0.0159(3) Uani 1 1 d . . . . .
C30 C 0.13165(19) 0.95445(14) 0.65582(10) 0.0197(3) Uani 1 1 d . . . . .
H30 H 0.0393 0.9208 0.6406 0.024 Uiso 1 1 calc R U . . .
C31 C 0.1712(2) 1.04952(15) 0.64401(11) 0.0227(4) Uani 1 1 d . . . . .
C32 C 0.3047(2) 1.09987(15) 0.67091(11) 0.0235(4) Uani 1 1 d . . . . .
H32 H 0.3321 1.1673 0.6666 0.028 Uiso 1 1 calc R U . . .
C33 C 0.40007(18) 1.05536(14) 0.70386(10) 0.0190(3) Uani 1 1 d . . . . .
C34 C 0.16505(18) 0.81246(14) 0.70813(11) 0.0195(3) Uani 1 1 d . . . . .
H34A H 0.1571 0.8354 0.7630 0.029 Uiso 1 1 calc R U . . .
H34B H 0.2250 0.7594 0.6968 0.029 Uiso 1 1 calc R U . . .
H34C H 0.0752 0.7809 0.6769 0.029 Uiso 1 1 calc R U . . .
C35 C 0.0716(2) 1.09611(18) 0.60446(14) 0.0343(5) Uani 1 1 d . . . . .
H35A H -0.0173 1.0498 0.5903 0.051 Uiso 1 1 calc R U . . .
H35B H 0.1029 1.1018 0.5578 0.051 Uiso 1 1 calc R U . . .
H35C H 0.0643 1.1671 0.6395 0.051 Uiso 1 1 calc R U . . .
C36 C 0.5393(2) 1.12377(16) 0.73766(13) 0.0266(4) Uani 1 1 d . . . . .
H36A H 0.5588 1.1715 0.7090 0.040 Uiso 1 1 calc R U . . .
H36B H 0.6080 1.0778 0.7337 0.040 Uiso 1 1 calc R U . . .
H36C H 0.5410 1.1662 0.7921 0.040 Uiso 1 1 calc R U . . .
C37 C 0.5103(2) 0.85084(16) 0.51527(11) 0.0239(4) Uani 1 1 d . . . . .
C38 C 0.5380(2) 0.75978(17) 0.46024(12) 0.0277(4) Uani 1 1 d . . . . .
H38 H 0.6220 0.7364 0.4669 0.033 Uiso 1 1 calc R U . . .
C39 C 0.4404(2) 0.70397(17) 0.39551(12) 0.0283(4) Uani 1 1 d . . . . .
H39 H 0.4576 0.6414 0.3580 0.034 Uiso 1 1 calc R U . . .
C40 C 0.3177(2) 0.73842(16) 0.38481(12) 0.0269(4) Uani 1 1 d . . . . .
C41 C 0.2940(2) 0.83008(16) 0.44051(12) 0.0278(4) Uani 1 1 d . . . . .
H41 H 0.2109 0.8546 0.4337 0.033 Uiso 1 1 calc R U . . .
C42 C 0.3884(2) 0.88564(16) 0.50507(12) 0.0266(4) Uani 1 1 d . . . . .
H42 H 0.3703 0.9478 0.5427 0.032 Uiso 1 1 calc R U . . .
C43 C 0.2127(3) 0.6797(2) 0.31423(14) 0.0415(6) Uani 1 1 d . . . . .
H43A H 0.1278 0.6569 0.3299 0.062 Uiso 1 1 calc R U . . .
H43B H 0.2448 0.6171 0.2815 0.062 Uiso 1 1 calc R U . . .
H43C H 0.1970 0.7269 0.2853 0.062 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 Si1 2.0950(8) . ?
Si1 C1 1.8929(19) . ?
Si1 C10 1.9034(19) . ?
Si1 Si2 2.3998(10) . ?
Si2 O1 1.6961(14) . ?
Si2 C19 1.8872(19) . ?
Si2 C28 1.8932(18) . ?
O1 S1 1.6308(14) . ?
S1 O2 1.4580(17) . ?
S1 C37 1.781(2) . ?
C1 C6 1.416(2) . ?
C1 C2 1.423(3) . ?
C2 C3 1.393(3) . ?
C2 C7 1.509(3) . ?
C3 C4 1.392(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(3) . ?
C4 C8 1.510(3) . ?
C5 C6 1.395(3) . ?
C5 H5 0.9500 . ?
C6 C9 1.506(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C15 1.408(3) . ?
C10 C11 1.418(2) . ?
C11 C12 1.392(3) . ?
C11 C16 1.511(3) . ?
C12 C13 1.391(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(3) . ?
C13 C17 1.508(3) . ?
C14 C15 1.398(3) . ?
C14 H14 0.9500 . ?
C15 C18 1.505(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
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 C24 1.415(2) . ?
C19 C20 1.422(2) . ?
C20 C21 1.391(3) . ?
C20 C25 1.510(3) . ?
C21 C22 1.391(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.386(3) . ?
C22 C26 1.506(3) . ?
C23 C24 1.398(3) . ?
C23 H23 0.9500 . ?
C24 C27 1.507(3) . ?
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 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.418(2) . ?
C28 C33 1.425(2) . ?
C29 C30 1.391(2) . ?
C29 C34 1.508(2) . ?
C30 C31 1.393(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.385(3) . ?
C31 C35 1.502(3) . ?
C32 C33 1.388(3) . ?
C32 H32 0.9500 . ?
C33 C36 1.520(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C42 1.387(3) . ?
C37 C38 1.396(3) . ?
C38 C39 1.391(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.393(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.392(3) . ?
C40 C43 1.504(3) . ?
C41 C42 1.371(3) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 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
C1 Si1 C10 109.81(8) . . ?
C1 Si1 Cl1 111.67(6) . . ?
C10 Si1 Cl1 102.32(6) . . ?
C1 Si1 Si2 106.37(6) . . ?
C10 Si1 Si2 126.17(6) . . ?
Cl1 Si1 Si2 99.69(3) . . ?
O1 Si2 C19 112.08(8) . . ?
O1 Si2 C28 104.55(7) . . ?
C19 Si2 C28 113.05(8) . . ?
O1 Si2 Si1 100.95(5) . . ?
C19 Si2 Si1 101.76(6) . . ?
C28 Si2 Si1 123.90(6) . . ?
S1 O1 Si2 136.09(9) . . ?
O2 S1 O1 105.21(9) . . ?
O2 S1 C37 105.87(10) . . ?
O1 S1 C37 97.77(8) . . ?
C6 C1 C2 118.03(16) . . ?
C6 C1 Si1 115.72(14) . . ?
C2 C1 Si1 126.25(13) . . ?
C3 C2 C1 119.54(18) . . ?
C3 C2 C7 116.06(18) . . ?
C1 C2 C7 124.40(17) . . ?
C4 C3 C2 122.3(2) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C5 C4 C3 117.71(18) . . ?
C5 C4 C8 121.2(2) . . ?
C3 C4 C8 121.1(2) . . ?
C4 C5 C6 122.64(19) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C1 119.72(19) . . ?
C5 C6 C9 117.20(17) . . ?
C1 C6 C9 123.07(17) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 117.91(16) . . ?
C15 C10 Si1 123.61(13) . . ?
C11 C10 Si1 118.48(14) . . ?
C12 C11 C10 119.74(17) . . ?
C12 C11 C16 116.81(16) . . ?
C10 C11 C16 123.45(17) . . ?
C13 C12 C11 122.47(17) . . ?
C13 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C14 C13 C12 117.40(17) . . ?
C14 C13 C17 120.79(18) . . ?
C12 C13 C17 121.77(17) . . ?
C13 C14 C15 122.21(17) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
C14 C15 C10 120.14(16) . . ?
C14 C15 C18 115.70(16) . . ?
C10 C15 C18 124.10(16) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 117.49(16) . . ?
C24 C19 Si2 123.03(13) . . ?
C20 C19 Si2 119.38(13) . . ?
C21 C20 C19 120.53(16) . . ?
C21 C20 C25 116.28(15) . . ?
C19 C20 C25 123.18(16) . . ?
C20 C21 C22 121.91(17) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 H21 119.0 . . ?
C23 C22 C21 117.63(18) . . ?
C23 C22 C26 121.26(19) . . ?
C21 C22 C26 121.11(18) . . ?
C22 C23 C24 122.53(18) . . ?
C22 C23 H23 118.7 . . ?
C24 C23 H23 118.7 . . ?
C23 C24 C19 119.90(16) . . ?
C23 C24 C27 115.97(17) . . ?
C19 C24 C27 124.11(17) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 117.18(16) . . ?
C29 C28 Si2 125.01(13) . . ?
C33 C28 Si2 117.38(13) . . ?
C30 C29 C28 120.23(16) . . ?
C30 C29 C34 116.79(16) . . ?
C28 C29 C34 122.78(16) . . ?
C29 C30 C31 121.99(17) . . ?
C29 C30 H30 119.0 . . ?
C31 C30 H30 119.0 . . ?
C32 C31 C30 117.59(17) . . ?
C32 C31 C35 121.46(18) . . ?
C30 C31 C35 120.94(18) . . ?
C31 C32 C33 122.33(17) . . ?
C31 C32 H32 118.8 . . ?
C33 C32 H32 118.8 . . ?
C32 C33 C28 120.03(17) . . ?
C32 C33 C36 116.72(16) . . ?
C28 C33 C36 123.11(17) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C42 C37 C38 120.56(19) . . ?
C42 C37 S1 118.15(15) . . ?
C38 C37 S1 121.28(16) . . ?
C39 C38 C37 118.73(19) . . ?
C39 C38 H38 120.6 . . ?
C37 C38 H38 120.6 . . ?
C38 C39 C40 121.06(19) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C41 C40 C39 118.66(19) . . ?
C41 C40 C43 120.0(2) . . ?
C39 C40 C43 121.4(2) . . ?
C42 C41 C40 121.2(2) . . ?
C42 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
C41 C42 C37 119.80(19) . . ?
C41 C42 H42 120.1 . . ?
C37 C42 H42 120.1 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 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
C19 Si2 O1 S1 -83.57(14) . . . . ?
C28 Si2 O1 S1 39.24(14) . . . . ?
Si1 Si2 O1 S1 168.82(11) . . . . ?
Si2 O1 S1 O2 144.21(13) . . . . ?
Si2 O1 S1 C37 -106.94(13) . . . . ?
C10 Si1 C1 C6 52.33(16) . . . . ?
Cl1 Si1 C1 C6 165.11(12) . . . . ?
Si2 Si1 C1 C6 -87.10(14) . . . . ?
C10 Si1 C1 C2 -128.36(16) . . . . ?
Cl1 Si1 C1 C2 -15.58(18) . . . . ?
Si2 Si1 C1 C2 92.21(16) . . . . ?
C6 C1 C2 C3 -3.2(3) . . . . ?
Si1 C1 C2 C3 177.49(14) . . . . ?
C6 C1 C2 C7 176.36(18) . . . . ?
Si1 C1 C2 C7 -2.9(3) . . . . ?
C1 C2 C3 C4 2.1(3) . . . . ?
C7 C2 C3 C4 -177.46(19) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C2 C3 C4 C8 -180.0(2) . . . . ?
C3 C4 C5 C6 -1.6(3) . . . . ?
C8 C4 C5 C6 178.6(2) . . . . ?
C4 C5 C6 C1 0.5(3) . . . . ?
C4 C5 C6 C9 179.70(19) . . . . ?
C2 C1 C6 C5 2.0(3) . . . . ?
Si1 C1 C6 C5 -178.67(14) . . . . ?
C2 C1 C6 C9 -177.22(18) . . . . ?
Si1 C1 C6 C9 2.1(2) . . . . ?
C15 C10 C11 C12 -1.8(2) . . . . ?
Si1 C10 C11 C12 177.27(13) . . . . ?
C15 C10 C11 C16 178.53(16) . . . . ?
Si1 C10 C11 C16 -2.4(2) . . . . ?
C10 C11 C12 C13 -0.9(3) . . . . ?
C16 C11 C12 C13 178.75(17) . . . . ?
C11 C12 C13 C14 1.5(3) . . . . ?
C11 C12 C13 C17 179.18(18) . . . . ?
C12 C13 C14 C15 0.8(3) . . . . ?
C17 C13 C14 C15 -176.92(17) . . . . ?
C13 C14 C15 C10 -3.6(3) . . . . ?
C13 C14 C15 C18 173.69(16) . . . . ?
C11 C10 C15 C14 4.0(2) . . . . ?
Si1 C10 C15 C14 -175.02(13) . . . . ?
C11 C10 C15 C18 -173.07(16) . . . . ?
Si1 C10 C15 C18 7.9(2) . . . . ?
O1 Si2 C19 C24 -24.75(18) . . . . ?
C28 Si2 C19 C24 -142.60(15) . . . . ?
Si1 Si2 C19 C24 82.34(15) . . . . ?
O1 Si2 C19 C20 158.88(13) . . . . ?
C28 Si2 C19 C20 41.02(16) . . . . ?
Si1 Si2 C19 C20 -94.04(14) . . . . ?
C24 C19 C20 C21 -1.1(3) . . . . ?
Si2 C19 C20 C21 175.45(14) . . . . ?
C24 C19 C20 C25 177.77(17) . . . . ?
Si2 C19 C20 C25 -5.7(2) . . . . ?
C19 C20 C21 C22 0.5(3) . . . . ?
C25 C20 C21 C22 -178.52(18) . . . . ?
C20 C21 C22 C23 0.2(3) . . . . ?
C20 C21 C22 C26 -179.7(2) . . . . ?
C21 C22 C23 C24 -0.2(3) . . . . ?
C26 C22 C23 C24 179.7(2) . . . . ?
C22 C23 C24 C19 -0.5(3) . . . . ?
C22 C23 C24 C27 178.19(19) . . . . ?
C20 C19 C24 C23 1.1(3) . . . . ?
Si2 C19 C24 C23 -175.32(15) . . . . ?
C20 C19 C24 C27 -177.41(18) . . . . ?
Si2 C19 C24 C27 6.2(3) . . . . ?
O1 Si2 C28 C29 108.60(15) . . . . ?
C19 Si2 C28 C29 -129.22(15) . . . . ?
Si1 Si2 C28 C29 -5.65(18) . . . . ?
O1 Si2 C28 C33 -63.64(15) . . . . ?
C19 Si2 C28 C33 58.54(15) . . . . ?
Si1 Si2 C28 C33 -177.89(11) . . . . ?
C33 C28 C29 C30 8.3(2) . . . . ?
Si2 C28 C29 C30 -163.95(13) . . . . ?
C33 C28 C29 C34 -166.46(16) . . . . ?
Si2 C28 C29 C34 21.3(2) . . . . ?
C28 C29 C30 C31 -2.7(3) . . . . ?
C34 C29 C30 C31 172.39(17) . . . . ?
C29 C30 C31 C32 -3.8(3) . . . . ?
C29 C30 C31 C35 177.07(18) . . . . ?
C30 C31 C32 C33 4.4(3) . . . . ?
C35 C31 C32 C33 -176.47(19) . . . . ?
C31 C32 C33 C28 1.5(3) . . . . ?
C31 C32 C33 C36 -174.46(18) . . . . ?
C29 C28 C33 C32 -7.7(2) . . . . ?
Si2 C28 C33 C32 165.14(14) . . . . ?
C29 C28 C33 C36 167.92(17) . . . . ?
Si2 C28 C33 C36 -19.2(2) . . . . ?
O2 S1 C37 C42 -158.06(15) . . . . ?
O1 S1 C37 C42 93.64(16) . . . . ?
O2 S1 C37 C38 20.64(19) . . . . ?
O1 S1 C37 C38 -87.66(16) . . . . ?
C42 C37 C38 C39 -0.8(3) . . . . ?
S1 C37 C38 C39 -179.43(15) . . . . ?
C37 C38 C39 C40 0.8(3) . . . . ?
C38 C39 C40 C41 -0.2(3) . . . . ?
C38 C39 C40 C43 178.8(2) . . . . ?
C39 C40 C41 C42 -0.4(3) . . . . ?
C43 C40 C41 C42 -179.46(19) . . . . ?
C40 C41 C42 C37 0.4(3) . . . . ?
C38 C37 C42 C41 0.2(3) . . . . ?
S1 C37 C42 C41 178.86(15) . . . . ?

_refine_diff_density_max         1.832
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.088


_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measurement_device       'κ-geometry diffractometer'
