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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
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#  as required by the journal to which it was submitted.
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data_rrl19

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H99 K N2 O6 Si6 Th'
_chemical_formula_weight         1276.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 '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                   12.1595(8)
_cell_length_b                   12.7622(8)
_cell_length_c                   22.2587(14)
_cell_angle_alpha                100.9296(8)
_cell_angle_beta                 104.4481(8)
_cell_angle_gamma                95.5814(8)
_cell_volume                     3246.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    138(2)
_cell_measurement_reflns_used    9945
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      27.16

_exptl_crystal_description       irregular
_exptl_crystal_colour            red
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.307
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.056
_exptl_absorpt_coefficient_mu    2.513
_shelx_estimated_absorpt_T_min   0.513
_shelx_estimated_absorpt_T_max   0.872
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6059
_exptl_absorpt_correction_T_max  0.9194
_exptl_absorpt_process_details   'Bruker SADABS 2012/1'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      138(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38800
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.644
_diffrn_reflns_theta_max         28.750
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             15230
_reflns_number_gt                13490
_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       'Bruker APEX2 2013.10-0, 2013'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2013/1'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0199P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15230
_refine_ls_number_parameters     622
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0621
_refine_ls_wR_factor_gt          0.0594
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.003
_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
Th1 Th 0.64253(2) 0.83510(2) 0.75346(2) 0.01337(3) Uani 1 1 d . . . . .
Si1 Si 0.42906(6) 0.54140(6) 0.64242(3) 0.01821(16) Uani 1 1 d . . . . .
Si2 Si 0.62894(7) 0.71017(7) 0.91159(3) 0.02194(17) Uani 1 1 d . . . . .
Si3 Si 0.81373(7) 0.83277(6) 0.60348(4) 0.02087(16) Uani 1 1 d . . . . .
Si4 Si 0.98502(6) 0.88643(6) 0.87112(4) 0.02036(16) Uani 1 1 d . . . . .
Si5 Si 0.42524(6) 0.96249(6) 0.61669(4) 0.01915(16) Uani 1 1 d . . . . .
Si6 Si 0.57006(7) 1.10972(6) 0.88343(4) 0.02247(17) Uani 1 1 d . . . . .
C1 C 0.4823(2) 0.6452(2) 0.71728(12) 0.0174(5) Uani 1 1 d . . . . .
C2 C 0.5682(2) 0.6377(2) 0.77263(12) 0.0176(5) Uani 1 1 d . . . . .
H2A H 0.6154 0.5779 0.7743 0.021 Uiso 1 1 calc R U . . .
C3 C 0.5612(2) 0.7132(2) 0.82821(12) 0.0185(6) Uani 1 1 d . . . . .
C4 C 0.4672(2) 0.7674(2) 0.80493(12) 0.0193(6) Uani 1 1 d . . . . .
H4A H 0.4315 0.8168 0.8325 0.023 Uiso 1 1 calc R U . . .
C5 C 0.4207(2) 0.7275(2) 0.73971(13) 0.0185(6) Uani 1 1 d . . . . .
H5A H 0.3478 0.7451 0.7139 0.022 Uiso 1 1 calc R U . . .
C6 C 0.5423(2) 0.5021(2) 0.60340(13) 0.0269(7) Uani 1 1 d . . . . .
H6A H 0.5719 0.5630 0.5880 0.040 Uiso 1 1 calc R U . . .
H6B H 0.5095 0.4403 0.5675 0.040 Uiso 1 1 calc R U . . .
H6C H 0.6052 0.4823 0.6342 0.040 Uiso 1 1 calc R U . . .
C7 C 0.3147(3) 0.5861(2) 0.58427(14) 0.0331(8) Uani 1 1 d . . . . .
H7A H 0.3472 0.6500 0.5725 0.050 Uiso 1 1 calc R U . . .
H7B H 0.2528 0.6039 0.6035 0.050 Uiso 1 1 calc R U . . .
H7C H 0.2840 0.5279 0.5461 0.050 Uiso 1 1 calc R U . . .
C8 C 0.3633(3) 0.4175(2) 0.66191(14) 0.0296(7) Uani 1 1 d . . . . .
H8A H 0.2934 0.4316 0.6744 0.044 Uiso 1 1 calc R U . . .
H8B H 0.4181 0.3984 0.6971 0.044 Uiso 1 1 calc R U . . .
H8C H 0.3439 0.3575 0.6245 0.044 Uiso 1 1 calc R U . . .
C9 C 0.7257(3) 0.6052(2) 0.91078(14) 0.0319(7) Uani 1 1 d . . . . .
H9A H 0.7767 0.6180 0.8842 0.048 Uiso 1 1 calc R U . . .
H9B H 0.6793 0.5336 0.8934 0.048 Uiso 1 1 calc R U . . .
H9C H 0.7718 0.6090 0.9543 0.048 Uiso 1 1 calc R U . . .
C10 C 0.7084(2) 0.8425(2) 0.96332(13) 0.0277(7) Uani 1 1 d . . . . .
H10A H 0.7704 0.8680 0.9463 0.042 Uiso 1 1 calc R U . . .
H10B H 0.7410 0.8333 1.0066 0.042 Uiso 1 1 calc R U . . .
H10C H 0.6554 0.8956 0.9642 0.042 Uiso 1 1 calc R U . . .
C11 C 0.5164(3) 0.6660(3) 0.94934(15) 0.0433(9) Uani 1 1 d . . . . .
H11A H 0.4772 0.5934 0.9263 0.065 Uiso 1 1 calc R U . . .
H11B H 0.4604 0.7164 0.9477 0.065 Uiso 1 1 calc R U . . .
H11C H 0.5526 0.6650 0.9938 0.065 Uiso 1 1 calc R U . . .
C12 C 0.8066(2) 0.8114(2) 0.68225(12) 0.0182(6) Uani 1 1 d . . . . .
C13 C 0.8601(2) 0.8866(2) 0.74134(12) 0.0177(6) Uani 1 1 d . . . . .
H13A H 0.8964 0.9620 0.7446 0.021 Uiso 1 1 calc R U . . .
C14 C 0.8775(2) 0.8337(2) 0.79387(12) 0.0185(6) Uani 1 1 d . . . . .
C15 C 0.8309(2) 0.7223(2) 0.76428(12) 0.0182(6) Uani 1 1 d . . . . .
H15A H 0.8407 0.6612 0.7864 0.022 Uiso 1 1 calc R U . . .
C16 C 0.7892(2) 0.7097(2) 0.69843(12) 0.0165(5) Uani 1 1 d . . . . .
H16A H 0.7631 0.6387 0.6671 0.020 Uiso 1 1 calc R U . . .
C17 C 0.7204(3) 0.7233(2) 0.53789(13) 0.0350(8) Uani 1 1 d . . . . .
H17A H 0.6402 0.7228 0.5387 0.053 Uiso 1 1 calc R U . . .
H17B H 0.7437 0.6535 0.5434 0.053 Uiso 1 1 calc R U . . .
H17C H 0.7283 0.7358 0.4970 0.053 Uiso 1 1 calc R U . . .
C18 C 0.9670(3) 0.8309(3) 0.60123(17) 0.0396(8) Uani 1 1 d . . . . .
H18A H 0.9843 0.7570 0.5983 0.059 Uiso 1 1 calc R U . . .
H18B H 1.0183 0.8780 0.6401 0.059 Uiso 1 1 calc R U . . .
H18C H 0.9782 0.8567 0.5641 0.059 Uiso 1 1 calc R U . . .
C19 C 0.7864(3) 0.9688(2) 0.58953(13) 0.0259(6) Uani 1 1 d . . . . .
H19A H 0.7070 0.9771 0.5891 0.039 Uiso 1 1 calc R U . . .
H19B H 0.7987 0.9758 0.5485 0.039 Uiso 1 1 calc R U . . .
H19C H 0.8392 1.0247 0.6236 0.039 Uiso 1 1 calc R U . . .
C20 C 1.1301(2) 0.9107(3) 0.85628(15) 0.0320(7) Uani 1 1 d . . . . .
H20A H 1.1495 0.8420 0.8367 0.048 Uiso 1 1 calc R U . . .
H20B H 1.1881 0.9420 0.8967 0.048 Uiso 1 1 calc R U . . .
H20C H 1.1282 0.9606 0.8277 0.048 Uiso 1 1 calc R U . . .
C21 C 0.9939(3) 0.7848(3) 0.92164(14) 0.0315(7) Uani 1 1 d . . . . .
H21A H 0.9221 0.7740 0.9336 0.047 Uiso 1 1 calc R U . . .
H21B H 1.0581 0.8108 0.9601 0.047 Uiso 1 1 calc R U . . .
H21C H 1.0062 0.7163 0.8977 0.047 Uiso 1 1 calc R U . . .
C22 C 0.9600(3) 1.0195(2) 0.91301(14) 0.0298(7) Uani 1 1 d . . . . .
H22A H 0.8906 1.0093 0.9274 0.045 Uiso 1 1 calc R U . . .
H22B H 0.9501 1.0686 0.8838 0.045 Uiso 1 1 calc R U . . .
H22C H 1.0261 1.0504 0.9498 0.045 Uiso 1 1 calc R U . . .
C23 C 0.5306(2) 0.9807(2) 0.69498(12) 0.0175(5) Uani 1 1 d . . . . .
C24 C 0.4973(2) 0.9874(2) 0.75316(12) 0.0187(6) Uani 1 1 d . . . . .
H24A H 0.4159 0.9723 0.7547 0.022 Uiso 1 1 calc R U . . .
C25 C 0.5906(2) 1.0390(2) 0.80746(12) 0.0188(6) Uani 1 1 d . . . . .
C26 C 0.6840(2) 1.0651(2) 0.78182(13) 0.0191(6) Uani 1 1 d . . . . .
H26A H 0.7591 1.1104 0.8068 0.023 Uiso 1 1 calc R U . . .
C27 C 0.6490(2) 1.0306(2) 0.71569(12) 0.0174(5) Uani 1 1 d . . . . .
H27A H 0.6942 1.0509 0.6867 0.021 Uiso 1 1 calc R U . . .
C28 C 0.4586(3) 0.8806(3) 0.54632(14) 0.0314(7) Uani 1 1 d . . . . .
H28A H 0.4687 0.8082 0.5533 0.047 Uiso 1 1 calc R U . . .
H28B H 0.5296 0.9156 0.5406 0.047 Uiso 1 1 calc R U . . .
H28C H 0.3953 0.8752 0.5082 0.047 Uiso 1 1 calc R U . . .
C29 C 0.4104(3) 1.1006(2) 0.60067(14) 0.0297(7) Uani 1 1 d . . . . .
H29A H 0.4823 1.1327 0.5946 0.045 Uiso 1 1 calc R U . . .
H29B H 0.3936 1.1464 0.6369 0.045 Uiso 1 1 calc R U . . .
H29C H 0.3476 1.0947 0.5622 0.045 Uiso 1 1 calc R U . . .
C30 C 0.2823(2) 0.8982(2) 0.61993(14) 0.0254(6) Uani 1 1 d . . . . .
H30A H 0.2833 0.8210 0.6183 0.038 Uiso 1 1 calc R U . . .
H30B H 0.2222 0.9074 0.5836 0.038 Uiso 1 1 calc R U . . .
H30C H 0.2666 0.9325 0.6596 0.038 Uiso 1 1 calc R U . . .
C31 C 0.5125(3) 1.2367(2) 0.86934(15) 0.0339(7) Uani 1 1 d . . . . .
H31A H 0.4421 1.2186 0.8340 0.051 Uiso 1 1 calc R U . . .
H31B H 0.5700 1.2839 0.8588 0.051 Uiso 1 1 calc R U . . .
H31C H 0.4952 1.2740 0.9079 0.051 Uiso 1 1 calc R U . . .
C32 C 0.7070(3) 1.1503(3) 0.94919(14) 0.0350(8) Uani 1 1 d . . . . .
H32A H 0.7310 1.0863 0.9639 0.052 Uiso 1 1 calc R U . . .
H32B H 0.6945 1.2020 0.9846 0.052 Uiso 1 1 calc R U . . .
H32C H 0.7669 1.1839 0.9335 0.052 Uiso 1 1 calc R U . . .
C33 C 0.4599(3) 1.0313(3) 0.90975(14) 0.0303(7) Uani 1 1 d . . . . .
H33A H 0.4905 0.9691 0.9238 0.045 Uiso 1 1 calc R U . . .
H33B H 0.3905 1.0060 0.8742 0.045 Uiso 1 1 calc R U . . .
H33C H 0.4409 1.0776 0.9450 0.045 Uiso 1 1 calc R U . . .
K1 K 1.00763(5) 1.36512(5) 0.73591(3) 0.02139(13) Uani 1 1 d . . . . .
O1 O 1.13140(17) 1.56149(17) 0.81443(10) 0.0315(5) Uani 1 1 d . . . . .
O2 O 1.07441(18) 1.52883(15) 0.67831(10) 0.0299(5) Uani 1 1 d . . . . .
O3 O 1.16470(17) 1.22994(16) 0.78385(9) 0.0277(5) Uani 1 1 d . . . . .
O4 O 1.05816(17) 1.19216(16) 0.65115(9) 0.0268(5) Uani 1 1 d . . . . .
O5 O 0.85205(18) 1.33943(17) 0.80940(9) 0.0295(5) Uani 1 1 d . . . . .
O6 O 0.77003(16) 1.34981(15) 0.67904(9) 0.0232(4) Uani 1 1 d . . . . .
N1 N 1.0973(2) 1.3855(2) 0.87912(11) 0.0322(6) Uani 1 1 d . . . . .
N2 N 0.9191(2) 1.34083(19) 0.59265(11) 0.0244(5) Uani 1 1 d . . . . .
C34 C 1.1391(3) 1.5001(3) 0.90951(15) 0.0430(9) Uani 1 1 d . . . . .
H34A H 1.1889 1.5054 0.9529 0.052 Uiso 1 1 calc R U . . .
H34B H 1.0725 1.5369 0.9137 0.052 Uiso 1 1 calc R U . . .
C35 C 1.2047(3) 1.5576(3) 0.87424(16) 0.0441(9) Uani 1 1 d . . . . .
H35A H 1.2367 1.6318 0.8993 0.053 Uiso 1 1 calc R U . . .
H35B H 1.2694 1.5195 0.8678 0.053 Uiso 1 1 calc R U . . .
C36 C 1.1906(3) 1.6203(3) 0.78065(16) 0.0368(8) Uani 1 1 d . . . . .
H36A H 1.2526 1.5818 0.7701 0.044 Uiso 1 1 calc R U . . .
H36B H 1.2262 1.6926 0.8076 0.044 Uiso 1 1 calc R U . . .
C37 C 1.1089(3) 1.6321(2) 0.72113(16) 0.0325(7) Uani 1 1 d . . . . .
H37A H 1.0408 1.6605 0.7308 0.039 Uiso 1 1 calc R U . . .
H37B H 1.1463 1.6836 0.7015 0.039 Uiso 1 1 calc R U . . .
C38 C 1.0017(3) 1.5346(2) 0.61858(15) 0.0327(7) Uani 1 1 d . . . . .
H38A H 1.0381 1.5906 0.6013 0.039 Uiso 1 1 calc R U . . .
H38B H 0.9274 1.5545 0.6238 0.039 Uiso 1 1 calc R U . . .
C39 C 0.9820(3) 1.4268(2) 0.57361(14) 0.0312(7) Uani 1 1 d . . . . .
H39A H 0.9386 1.4331 0.5308 0.037 Uiso 1 1 calc R U . . .
H39B H 1.0573 1.4065 0.5706 0.037 Uiso 1 1 calc R U . . .
C40 C 1.1918(3) 1.3224(3) 0.89111(15) 0.0392(8) Uani 1 1 d . . . . .
H40A H 1.2060 1.3113 0.9351 0.047 Uiso 1 1 calc R U . . .
H40B H 1.2623 1.3644 0.8881 0.047 Uiso 1 1 calc R U . . .
C41 C 1.1697(3) 1.2138(3) 0.84572(14) 0.0346(8) Uani 1 1 d . . . . .
H41A H 1.2321 1.1718 0.8593 0.041 Uiso 1 1 calc R U . . .
H41B H 1.0962 1.1727 0.8456 0.041 Uiso 1 1 calc R U . . .
C42 C 1.1603(3) 1.1314(2) 0.74065(15) 0.0326(7) Uani 1 1 d . . . . .
H42A H 1.0895 1.0820 0.7364 0.039 Uiso 1 1 calc R U . . .
H42B H 1.2273 1.0962 0.7568 0.039 Uiso 1 1 calc R U . . .
C43 C 1.1614(3) 1.1542(3) 0.67727(14) 0.0304(7) Uani 1 1 d . . . . .
H43A H 1.2282 1.2092 0.6822 0.037 Uiso 1 1 calc R U . . .
H43B H 1.1683 1.0875 0.6483 0.037 Uiso 1 1 calc R U . . .
C44 C 1.0504(3) 1.2031(3) 0.58802(14) 0.0307(7) Uani 1 1 d . . . . .
H44A H 1.0590 1.1340 0.5619 0.037 Uiso 1 1 calc R U . . .
H44B H 1.1127 1.2592 0.5882 0.037 Uiso 1 1 calc R U . . .
C45 C 0.9351(3) 1.2343(2) 0.56008(14) 0.0308(7) Uani 1 1 d . . . . .
H45A H 0.9267 1.2343 0.5147 0.037 Uiso 1 1 calc R U . . .
H45B H 0.8738 1.1792 0.5621 0.037 Uiso 1 1 calc R U . . .
C46 C 1.0027(3) 1.3440(3) 0.90232(15) 0.0400(9) Uani 1 1 d . . . . .
H46A H 1.0246 1.3669 0.9493 0.048 Uiso 1 1 calc R U . . .
H46B H 0.9912 1.2641 0.8910 0.048 Uiso 1 1 calc R U . . .
C47 C 0.8907(3) 1.3820(3) 0.87579(15) 0.0394(8) Uani 1 1 d . . . . .
H47A H 0.8326 1.3574 0.8964 0.047 Uiso 1 1 calc R U . . .
H47B H 0.9017 1.4618 0.8846 0.047 Uiso 1 1 calc R U . . .
C48 C 0.7454(3) 1.3723(3) 0.78286(15) 0.0333(7) Uani 1 1 d . . . . .
H48A H 0.7567 1.4512 0.7856 0.040 Uiso 1 1 calc R U . . .
H48B H 0.6902 1.3563 0.8071 0.040 Uiso 1 1 calc R U . . .
C49 C 0.6987(3) 1.3136(3) 0.71481(15) 0.0305(7) Uani 1 1 d . . . . .
H49A H 0.6965 1.2349 0.7115 0.037 Uiso 1 1 calc R U . . .
H49B H 0.6194 1.3274 0.6979 0.037 Uiso 1 1 calc R U . . .
C50 C 0.7310(2) 1.2938(2) 0.61418(13) 0.0263(6) Uani 1 1 d . . . . .
H50B H 0.6475 1.2940 0.5977 0.032 Uiso 1 1 calc R U . . .
H50C H 0.7446 1.2179 0.6101 0.032 Uiso 1 1 calc R U . . .
C51 C 0.7956(2) 1.3494(2) 0.57683(13) 0.0274(7) Uani 1 1 d . . . . .
H51C H 0.7608 1.3179 0.5309 0.033 Uiso 1 1 calc R U . . .
H51A H 0.7868 1.4267 0.5847 0.033 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
Cnt1 Th1 2.512 . ?
Cnt2 Th1 2.533 . ?
Cnt3 Th1 2.519 . ?
Th1 C2 2.739(3) . ?
Th1 C23 2.744(3) . ?
Th1 C24 2.750(3) . ?
Th1 C13 2.755(3) . ?
Th1 C3 2.770(3) . ?
Th1 C14 2.776(3) . ?
Th1 C27 2.780(3) . ?
Th1 C4 2.800(3) . ?
Th1 C15 2.806(3) . ?
Th1 C1 2.806(3) . ?
Th1 C5 2.822(2) . ?
Th1 C12 2.846(3) . ?
Th1 C26 2.849(3) . ?
Th1 C25 2.851(3) . ?
Th1 C16 2.854(2) . ?
Si1 C1 1.846(3) . ?
Si1 C6 1.862(3) . ?
Si1 C7 1.863(3) . ?
Si1 C8 1.875(3) . ?
Si2 C3 1.842(3) . ?
Si2 C9 1.867(3) . ?
Si2 C11 1.871(3) . ?
Si2 C10 1.871(3) . ?
Si3 C12 1.846(3) . ?
Si3 C17 1.861(3) . ?
Si3 C19 1.867(3) . ?
Si3 C18 1.879(3) . ?
Si4 C14 1.840(3) . ?
Si4 C21 1.865(3) . ?
Si4 C22 1.867(3) . ?
Si4 C20 1.881(3) . ?
Si5 C23 1.846(3) . ?
Si5 C28 1.868(3) . ?
Si5 C30 1.873(3) . ?
Si5 C29 1.880(3) . ?
Si6 C25 1.847(3) . ?
Si6 C33 1.869(3) . ?
Si6 C32 1.874(3) . ?
Si6 C31 1.876(3) . ?
C1 C2 1.428(4) . ?
C1 C5 1.433(4) . ?
C2 C3 1.443(3) . ?
C3 C4 1.432(4) . ?
C4 C5 1.393(4) . ?
C12 C16 1.422(4) . ?
C12 C13 1.431(4) . ?
C13 C14 1.439(4) . ?
C14 C15 1.441(4) . ?
C15 C16 1.398(4) . ?
C23 C27 1.439(4) . ?
C23 C24 1.440(3) . ?
C24 C25 1.432(4) . ?
C25 C26 1.430(4) . ?
C26 C27 1.395(4) . ?
K1 O2 2.806(2) . ?
K1 O1 2.809(2) . ?
K1 O6 2.821(2) . ?
K1 O5 2.826(2) . ?
K1 O4 2.841(2) . ?
K1 O3 2.843(2) . ?
K1 N2 3.045(2) . ?
K1 N1 3.052(3) . ?
O1 C35 1.418(4) . ?
O1 C36 1.424(4) . ?
O2 C38 1.420(4) . ?
O2 C37 1.428(3) . ?
O3 C42 1.418(3) . ?
O3 C41 1.418(3) . ?
O4 C43 1.418(3) . ?
O4 C44 1.419(3) . ?
O5 C47 1.414(4) . ?
O5 C48 1.423(4) . ?
O6 C49 1.417(3) . ?
O6 C50 1.422(3) . ?
N1 C40 1.466(4) . ?
N1 C46 1.467(4) . ?
N1 C34 1.472(4) . ?
N2 C39 1.464(4) . ?
N2 C45 1.470(4) . ?
N2 C51 1.475(4) . ?
C34 C35 1.485(5) . ?
C36 C37 1.488(5) . ?
C38 C39 1.499(4) . ?
C40 C41 1.508(4) . ?
C42 C43 1.496(4) . ?
C44 C45 1.509(4) . ?
C46 C47 1.508(5) . ?
C48 C49 1.495(4) . ?
C50 C51 1.501(4) . ?

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
Cnt1 Th1 Cnt2 122.6 . . ?
Cnt1 Th1 Cnt3 117.8 . . ?
Cnt2 Th1 Cnt3 119.6 . . ?
C2 Th1 C23 132.71(8) . . ?
C2 Th1 C24 118.00(8) . . ?
C23 Th1 C24 30.40(7) . . ?
C2 Th1 C13 121.86(8) . . ?
C23 Th1 C13 100.63(8) . . ?
C24 Th1 C13 120.05(8) . . ?
C2 Th1 C3 30.36(7) . . ?
C23 Th1 C3 125.99(8) . . ?
C24 Th1 C3 99.46(8) . . ?
C13 Th1 C3 131.71(8) . . ?
C2 Th1 C14 98.52(8) . . ?
C23 Th1 C14 128.11(8) . . ?
C24 Th1 C14 136.75(8) . . ?
C13 Th1 C14 30.17(8) . . ?
C3 Th1 C14 101.73(8) . . ?
C2 Th1 C27 162.89(8) . . ?
C23 Th1 C27 30.18(7) . . ?
C24 Th1 C27 48.44(8) . . ?
C13 Th1 C27 73.14(8) . . ?
C3 Th1 C27 145.99(8) . . ?
C14 Th1 C27 98.32(8) . . ?
C2 Th1 C4 48.35(8) . . ?
C23 Th1 C4 96.30(8) . . ?
C24 Th1 C4 71.74(8) . . ?
C13 Th1 C4 159.94(8) . . ?
C3 Th1 C4 29.78(8) . . ?
C14 Th1 C4 130.00(8) . . ?
C27 Th1 C4 120.16(8) . . ?
C2 Th1 C15 73.88(8) . . ?
C23 Th1 C15 145.25(8) . . ?
C24 Th1 C15 166.55(8) . . ?
C13 Th1 C15 48.09(8) . . ?
C3 Th1 C15 88.40(8) . . ?
C14 Th1 C15 29.92(7) . . ?
C27 Th1 C15 121.08(8) . . ?
C4 Th1 C15 117.64(8) . . ?
C2 Th1 C1 29.82(7) . . ?
C23 Th1 C1 105.00(8) . . ?
C24 Th1 C1 100.27(8) . . ?
C13 Th1 C1 134.37(8) . . ?
C3 Th1 C1 50.28(7) . . ?
C14 Th1 C1 122.24(8) . . ?
C27 Th1 C1 134.10(8) . . ?
C4 Th1 C1 48.75(8) . . ?
C15 Th1 C1 93.15(8) . . ?
C2 Th1 C5 48.03(8) . . ?
C23 Th1 C5 85.46(8) . . ?
C24 Th1 C5 72.43(8) . . ?
C13 Th1 C5 163.20(8) . . ?
C3 Th1 C5 48.86(8) . . ?
C14 Th1 C5 146.39(8) . . ?
C27 Th1 C5 115.28(8) . . ?
C4 Th1 C5 28.69(7) . . ?
C15 Th1 C5 120.60(8) . . ?
C1 Th1 C5 29.50(7) . . ?
C2 Th1 C12 109.16(8) . . ?
C23 Th1 C12 97.52(8) . . ?
C24 Th1 C12 126.38(8) . . ?
C13 Th1 C12 29.55(7) . . ?
C3 Th1 C12 133.83(8) . . ?
C14 Th1 C12 49.83(8) . . ?
C27 Th1 C12 79.78(8) . . ?
C4 Th1 C12 156.56(8) . . ?
C15 Th1 C12 48.06(8) . . ?
C1 Th1 C12 109.06(8) . . ?
C5 Th1 C12 134.59(8) . . ?
C2 Th1 C26 154.53(8) . . ?
C23 Th1 C26 49.04(8) . . ?
C24 Th1 C26 47.75(8) . . ?
C13 Th1 C26 75.27(8) . . ?
C3 Th1 C26 124.33(8) . . ?
C14 Th1 C26 89.42(8) . . ?
C27 Th1 C26 28.67(7) . . ?
C4 Th1 C26 108.86(8) . . ?
C15 Th1 C26 118.82(8) . . ?
C1 Th1 C26 148.02(8) . . ?
C5 Th1 C26 119.42(8) . . ?
C12 Th1 C26 94.49(8) . . ?
C2 Th1 C25 126.97(8) . . ?
C23 Th1 C25 50.15(8) . . ?
C24 Th1 C25 29.56(7) . . ?
C13 Th1 C25 102.97(8) . . ?
C3 Th1 C25 98.59(8) . . ?
C14 Th1 C25 109.54(8) . . ?
C27 Th1 C25 48.45(7) . . ?
C4 Th1 C25 79.81(8) . . ?
C15 Th1 C25 138.70(8) . . ?
C1 Th1 C25 122.46(8) . . ?
C5 Th1 C25 92.97(8) . . ?
C12 Th1 C25 123.45(8) . . ?
C26 Th1 C25 29.07(7) . . ?
C2 Th1 C16 80.64(8) . . ?
C23 Th1 C16 121.95(7) . . ?
C24 Th1 C16 152.35(8) . . ?
C13 Th1 C16 47.69(7) . . ?
C3 Th1 C16 105.36(8) . . ?
C14 Th1 C16 48.87(7) . . ?
C27 Th1 C16 108.54(7) . . ?
C4 Th1 C16 128.90(8) . . ?
C15 Th1 C16 28.59(7) . . ?
C1 Th1 C16 86.67(7) . . ?
C5 Th1 C16 115.90(7) . . ?
C12 Th1 C16 28.90(7) . . ?
C26 Th1 C16 121.57(7) . . ?
C25 Th1 C16 150.36(8) . . ?
C1 Si1 C6 114.42(13) . . ?
C1 Si1 C7 110.88(13) . . ?
C6 Si1 C7 108.60(15) . . ?
C1 Si1 C8 107.39(12) . . ?
C6 Si1 C8 107.57(14) . . ?
C7 Si1 C8 107.73(15) . . ?
C3 Si2 C9 107.39(13) . . ?
C3 Si2 C11 109.66(14) . . ?
C9 Si2 C11 107.06(16) . . ?
C3 Si2 C10 115.17(13) . . ?
C9 Si2 C10 110.95(14) . . ?
C11 Si2 C10 106.34(15) . . ?
C12 Si3 C17 111.66(13) . . ?
C12 Si3 C19 114.66(12) . . ?
C17 Si3 C19 111.27(14) . . ?
C12 Si3 C18 106.84(14) . . ?
C17 Si3 C18 108.55(16) . . ?
C19 Si3 C18 103.26(14) . . ?
C14 Si4 C21 110.94(13) . . ?
C14 Si4 C22 112.34(13) . . ?
C21 Si4 C22 112.19(14) . . ?
C14 Si4 C20 108.23(13) . . ?
C21 Si4 C20 106.50(15) . . ?
C22 Si4 C20 106.29(14) . . ?
C23 Si5 C28 117.53(13) . . ?
C23 Si5 C30 109.42(13) . . ?
C28 Si5 C30 106.99(14) . . ?
C23 Si5 C29 107.30(13) . . ?
C28 Si5 C29 106.98(14) . . ?
C30 Si5 C29 108.30(13) . . ?
C25 Si6 C33 112.81(13) . . ?
C25 Si6 C32 113.23(13) . . ?
C33 Si6 C32 109.96(15) . . ?
C25 Si6 C31 107.08(13) . . ?
C33 Si6 C31 106.01(14) . . ?
C32 Si6 C31 107.29(15) . . ?
C2 C1 C5 104.6(2) . . ?
C2 C1 Si1 126.3(2) . . ?
C5 C1 Si1 125.7(2) . . ?
C2 C1 Th1 72.47(14) . . ?
C5 C1 Th1 75.84(14) . . ?
Si1 C1 Th1 132.53(12) . . ?
C1 C2 C3 111.3(2) . . ?
C1 C2 Th1 77.72(15) . . ?
C3 C2 Th1 76.01(15) . . ?
C4 C3 C2 104.3(2) . . ?
C4 C3 Si2 127.38(19) . . ?
C2 C3 Si2 126.1(2) . . ?
C4 C3 Th1 76.29(15) . . ?
C2 C3 Th1 73.63(14) . . ?
Si2 C3 Th1 127.83(12) . . ?
C5 C4 C3 109.9(2) . . ?
C5 C4 Th1 76.51(15) . . ?
C3 C4 Th1 73.93(14) . . ?
C4 C5 C1 109.9(2) . . ?
C4 C5 Th1 74.80(15) . . ?
C1 C5 Th1 74.66(14) . . ?
C16 C12 C13 105.4(2) . . ?
C16 C12 Si3 125.87(19) . . ?
C13 C12 Si3 124.7(2) . . ?
C16 C12 Th1 75.87(14) . . ?
C13 C12 Th1 71.70(14) . . ?
Si3 C12 Th1 134.89(12) . . ?
C12 C13 C14 111.2(2) . . ?
C12 C13 Th1 78.75(15) . . ?
C14 C13 Th1 75.74(14) . . ?
C13 C14 C15 103.7(2) . . ?
C13 C14 Si4 124.6(2) . . ?
C15 C14 Si4 127.3(2) . . ?
C13 C14 Th1 74.09(14) . . ?
C15 C14 Th1 76.19(14) . . ?
Si4 C14 Th1 132.58(12) . . ?
C16 C15 C14 110.2(2) . . ?
C16 C15 Th1 77.60(15) . . ?
C14 C15 Th1 73.89(15) . . ?
C15 C16 C12 109.4(2) . . ?
C15 C16 Th1 73.81(14) . . ?
C12 C16 Th1 75.23(14) . . ?
C27 C23 C24 104.0(2) . . ?
C27 C23 Si5 129.2(2) . . ?
C24 C23 Si5 122.64(19) . . ?
C27 C23 Th1 76.30(14) . . ?
C24 C23 Th1 75.04(15) . . ?
Si5 C23 Th1 131.10(12) . . ?
C25 C24 C23 111.4(2) . . ?
C25 C24 Th1 79.12(15) . . ?
C23 C24 Th1 74.55(14) . . ?
C26 C25 C24 104.8(2) . . ?
C26 C25 Si6 126.3(2) . . ?
C24 C25 Si6 123.2(2) . . ?
C26 C25 Th1 75.40(14) . . ?
C24 C25 Th1 71.31(14) . . ?
Si6 C25 Th1 138.73(13) . . ?
C27 C26 C25 109.7(2) . . ?
C27 C26 Th1 72.91(15) . . ?
C25 C26 Th1 75.54(15) . . ?
C26 C27 C23 110.1(2) . . ?
C26 C27 Th1 78.42(15) . . ?
C23 C27 Th1 73.51(14) . . ?
O2 K1 O1 61.53(6) . . ?
O2 K1 O6 95.38(6) . . ?
O1 K1 O6 119.61(6) . . ?
O2 K1 O5 134.64(6) . . ?
O1 K1 O5 95.49(6) . . ?
O6 K1 O5 60.77(6) . . ?
O2 K1 O4 96.15(6) . . ?
O1 K1 O4 135.18(6) . . ?
O6 K1 O4 99.55(6) . . ?
O5 K1 O4 123.96(6) . . ?
O2 K1 O3 121.09(6) . . ?
O1 K1 O3 96.95(6) . . ?
O6 K1 O3 138.23(6) . . ?
O5 K1 O3 98.83(6) . . ?
O4 K1 O3 59.94(6) . . ?
O2 K1 N2 59.78(6) . . ?
O1 K1 N2 120.78(7) . . ?
O6 K1 N2 60.20(6) . . ?
O5 K1 N2 120.26(7) . . ?
O4 K1 N2 59.71(6) . . ?
O3 K1 N2 119.18(6) . . ?
O2 K1 N1 120.90(7) . . ?
O1 K1 N1 60.01(7) . . ?
O6 K1 N1 120.12(7) . . ?
O5 K1 N1 59.90(7) . . ?
O4 K1 N1 119.33(6) . . ?
O3 K1 N1 59.91(6) . . ?
N2 K1 N1 179.01(7) . . ?
C35 O1 C36 111.1(2) . . ?
C35 O1 K1 117.30(18) . . ?
C36 O1 K1 111.16(17) . . ?
C38 O2 C37 112.1(2) . . ?
C38 O2 K1 117.59(16) . . ?
C37 O2 K1 113.02(17) . . ?
C42 O3 C41 111.5(2) . . ?
C42 O3 K1 114.58(16) . . ?
C41 O3 K1 116.65(16) . . ?
C43 O4 C44 110.8(2) . . ?
C43 O4 K1 113.63(16) . . ?
C44 O4 K1 117.94(16) . . ?
C47 O5 C48 110.8(2) . . ?
C47 O5 K1 118.32(19) . . ?
C48 O5 K1 111.42(16) . . ?
C49 O6 C50 111.1(2) . . ?
C49 O6 K1 114.55(16) . . ?
C50 O6 K1 115.30(16) . . ?
C40 N1 C46 110.6(3) . . ?
C40 N1 C34 109.9(3) . . ?
C46 N1 C34 110.8(3) . . ?
C40 N1 K1 108.75(17) . . ?
C46 N1 K1 108.34(18) . . ?
C34 N1 K1 108.39(18) . . ?
C39 N2 C45 110.5(2) . . ?
C39 N2 C51 110.0(2) . . ?
C45 N2 C51 109.3(2) . . ?
C39 N2 K1 109.10(17) . . ?
C45 N2 K1 109.35(17) . . ?
C51 N2 K1 108.54(16) . . ?
N1 C34 C35 113.9(3) . . ?
O1 C35 C34 109.8(3) . . ?
O1 C36 C37 109.8(2) . . ?
O2 C37 C36 108.7(3) . . ?
O2 C38 C39 108.9(2) . . ?
N2 C39 C38 113.6(2) . . ?
N1 C40 C41 113.9(3) . . ?
O3 C41 C40 108.8(3) . . ?
O3 C42 C43 109.1(2) . . ?
O4 C43 C42 109.3(2) . . ?
O4 C44 C45 109.1(2) . . ?
N2 C45 C44 113.5(3) . . ?
N1 C46 C47 113.7(3) . . ?
O5 C47 C46 109.3(3) . . ?
O5 C48 C49 109.4(2) . . ?
O6 C49 C48 109.0(2) . . ?
O6 C50 C51 108.4(2) . . ?
N2 C51 C50 113.8(2) . . ?

_refine_diff_density_max         0.835
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.099

_shelxl_version_number           2014-2

_database_code_depnum_ccdc_archive 'CCDC 1018011'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_rrl20

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H103 K O8 Si6 Th'
_chemical_formula_weight         1308.03

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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 '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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.1884(16)
_cell_length_b                   18.0161(16)
_cell_length_c                   22.654(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.6558(11)
_cell_angle_gamma                90
_cell_volume                     6915.8(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    9396
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      27.71

_exptl_crystal_description       irregular
_exptl_crystal_colour            red
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_F_000             2712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.262
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.254
_exptl_absorpt_coefficient_mu    2.362
_shelx_estimated_absorpt_T_min   0.577
_shelx_estimated_absorpt_T_max   0.585
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6224
_exptl_absorpt_correction_T_max  0.7098
_exptl_absorpt_process_details   'Bruker SADABS 2012/1'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            73786
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.381
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14108
_reflns_number_gt                11825
_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       'Bruker APEX2 2013.10-0, 2013'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2013/1'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0400P)²+21.6851P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14108
_refine_ls_number_parameters     632
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.0976
_refine_ls_wR_factor_gt          0.0921
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.004
_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
Th1 Th 0.63945(2) 0.71001(2) 0.83836(2) 0.01794(5) Uani 1 1 d . . . . .
Si1 Si 0.49838(8) 0.73803(7) 0.67310(6) 0.0244(3) Uani 1 1 d . . . . .
Si2 Si 0.49109(7) 0.52904(7) 0.86831(5) 0.0226(3) Uani 1 1 d . . . . .
Si3 Si 0.60019(9) 0.94428(7) 0.82007(6) 0.0300(3) Uani 1 1 d . . . . .
Si4 Si 0.64112(8) 0.76714(8) 1.02557(6) 0.0305(3) Uani 1 1 d . . . . .
Si5 Si 0.80829(8) 0.73134(8) 0.71562(6) 0.0306(3) Uani 1 1 d . . . . .
Si6 Si 0.81008(10) 0.57292(9) 0.93640(8) 0.0446(4) Uani 1 1 d . . . . .
C1 C 0.5359(3) 0.6732(2) 0.73465(19) 0.0224(9) Uani 1 1 d . . . . .
C2 C 0.4965(2) 0.6538(2) 0.78418(19) 0.0209(9) Uani 1 1 d . . . . .
H2A H 0.4444 0.6746 0.7900 0.025 Uiso 1 1 calc R U . . .
C3 C 0.5326(3) 0.5904(2) 0.81562(19) 0.0210(9) Uani 1 1 d . . . . .
C4 C 0.5950(3) 0.5704(2) 0.7844(2) 0.0225(9) Uani 1 1 d . . . . .
H4A H 0.6271 0.5240 0.7919 0.027 Uiso 1 1 calc R U . . .
C5 C 0.5971(3) 0.6185(2) 0.73637(19) 0.0231(9) Uani 1 1 d . . . . .
H5A H 0.6299 0.6110 0.7043 0.028 Uiso 1 1 calc R U . . .
C6 C 0.4677(3) 0.6835(3) 0.6018(2) 0.0313(11) Uani 1 1 d . . . . .
H6A H 0.5124 0.6539 0.5934 0.047 Uiso 1 1 calc R U . . .
H6B H 0.4509 0.7178 0.5686 0.047 Uiso 1 1 calc R U . . .
H6C H 0.4238 0.6505 0.6065 0.047 Uiso 1 1 calc R U . . .
C7 C 0.5697(3) 0.8091(3) 0.6548(2) 0.0333(11) Uani 1 1 d . . . . .
H7A H 0.5907 0.8373 0.6910 0.050 Uiso 1 1 calc R U . . .
H7B H 0.5426 0.8430 0.6242 0.050 Uiso 1 1 calc R U . . .
H7C H 0.6131 0.7844 0.6396 0.050 Uiso 1 1 calc R U . . .
C8 C 0.4075(3) 0.7845(3) 0.6904(2) 0.0354(12) Uani 1 1 d . . . . .
H8A H 0.4202 0.8112 0.7284 0.053 Uiso 1 1 calc R U . . .
H8B H 0.3670 0.7470 0.6934 0.053 Uiso 1 1 calc R U . . .
H8C H 0.3875 0.8195 0.6583 0.053 Uiso 1 1 calc R U . . .
C9 C 0.5593(4) 0.4502(3) 0.8904(3) 0.0527(17) Uani 1 1 d . . . . .
H9A H 0.6104 0.4692 0.9104 0.079 Uiso 1 1 calc R U . . .
H9B H 0.5666 0.4222 0.8546 0.079 Uiso 1 1 calc R U . . .
H9C H 0.5370 0.4175 0.9178 0.079 Uiso 1 1 calc R U . . .
C10 C 0.3945(4) 0.4896(4) 0.8298(3) 0.0532(17) Uani 1 1 d . . . . .
H10A H 0.3567 0.5301 0.8187 0.080 Uiso 1 1 calc R U . . .
H10B H 0.3737 0.4553 0.8569 0.080 Uiso 1 1 calc R U . . .
H10C H 0.4027 0.4630 0.7936 0.080 Uiso 1 1 calc R U . . .
C11 C 0.4646(4) 0.5769(3) 0.9350(3) 0.0523(17) Uani 1 1 d . . . . .
H11A H 0.5122 0.5982 0.9588 0.078 Uiso 1 1 calc R U . . .
H11B H 0.4411 0.5411 0.9594 0.078 Uiso 1 1 calc R U . . .
H11C H 0.4266 0.6165 0.9219 0.078 Uiso 1 1 calc R U . . .
C12 C 0.5923(3) 0.8538(2) 0.85732(19) 0.0241(9) Uani 1 1 d . . . . .
C13 C 0.6453(3) 0.8323(2) 0.9103(2) 0.0249(10) Uani 1 1 d . . . . .
H13A H 0.6951 0.8595 0.9264 0.030 Uiso 1 1 calc R U . . .
C14 C 0.6088(3) 0.7793(2) 0.94412(19) 0.0230(9) Uani 1 1 d . . . . .
C15 C 0.5330(3) 0.7672(2) 0.9104(2) 0.0228(9) Uani 1 1 d . . . . .
H15A H 0.4903 0.7379 0.9244 0.027 Uiso 1 1 calc R U . . .
C16 C 0.5229(3) 0.8111(2) 0.85924(19) 0.0225(9) Uani 1 1 d . . . . .
H16A H 0.4714 0.8185 0.8320 0.027 Uiso 1 1 calc R U . . .
C17 C 0.5149(4) 0.9613(3) 0.7584(2) 0.0493(15) Uani 1 1 d . . . . .
H17A H 0.5165 0.9255 0.7260 0.074 Uiso 1 1 calc R U . . .
H17B H 0.5181 1.0118 0.7430 0.074 Uiso 1 1 calc R U . . .
H17C H 0.4653 0.9553 0.7739 0.074 Uiso 1 1 calc R U . . .
C18 C 0.5971(3) 1.0185(3) 0.8781(2) 0.0337(11) Uani 1 1 d . . . . .
H18A H 0.6433 1.0138 0.9097 0.051 Uiso 1 1 calc R U . . .
H18B H 0.5489 1.0130 0.8955 0.051 Uiso 1 1 calc R U . . .
H18C H 0.5973 1.0675 0.8593 0.051 Uiso 1 1 calc R U . . .
C19 C 0.6946(4) 0.9568(3) 0.7920(3) 0.0483(16) Uani 1 1 d . . . . .
H19A H 0.7388 0.9507 0.8252 0.072 Uiso 1 1 calc R U . . .
H19B H 0.6964 1.0067 0.7750 0.072 Uiso 1 1 calc R U . . .
H19C H 0.6987 0.9197 0.7610 0.072 Uiso 1 1 calc R U . . .
C20 C 0.5922(4) 0.6880(3) 1.0573(2) 0.0441(14) Uani 1 1 d . . . . .
H20A H 0.5348 0.6928 1.0461 0.066 Uiso 1 1 calc R U . . .
H20B H 0.6066 0.6883 1.1010 0.066 Uiso 1 1 calc R U . . .
H20C H 0.6094 0.6413 1.0414 0.066 Uiso 1 1 calc R U . . .
C21 C 0.6134(3) 0.8543(3) 1.0631(2) 0.0396(13) Uani 1 1 d . . . . .
H21A H 0.5564 0.8625 1.0525 0.059 Uiso 1 1 calc R U . . .
H21B H 0.6415 0.8967 1.0496 0.059 Uiso 1 1 calc R U . . .
H21C H 0.6278 0.8491 1.1066 0.059 Uiso 1 1 calc R U . . .
C22 C 0.7504(3) 0.7608(3) 1.0472(2) 0.0406(13) Uani 1 1 d . . . . .
H22A H 0.7695 0.7164 1.0291 0.061 Uiso 1 1 calc R U . . .
H22B H 0.7644 0.7578 1.0908 0.061 Uiso 1 1 calc R U . . .
H22C H 0.7749 0.8050 1.0328 0.061 Uiso 1 1 calc R U . . .
C23 C 0.7826(3) 0.7148(3) 0.7909(2) 0.0253(10) Uani 1 1 d . . . . .
C24 C 0.7778(3) 0.6444(3) 0.8189(2) 0.0276(10) Uani 1 1 d . . . . .
H24A H 0.7798 0.5960 0.7976 0.033 Uiso 1 1 calc R U . . .
C25 C 0.7865(3) 0.6509(3) 0.8828(2) 0.0296(11) Uani 1 1 d . . . . .
C26 C 0.7962(3) 0.7291(3) 0.8937(2) 0.0274(10) Uani 1 1 d . . . . .
H26A H 0.8129 0.7520 0.9341 0.033 Uiso 1 1 calc R U . . .
C27 C 0.7931(2) 0.7668(3) 0.8392(2) 0.0242(10) Uani 1 1 d . . . . .
H27A H 0.8059 0.8205 0.8353 0.029 Uiso 1 1 calc R U . . .
C28 C 0.9142(3) 0.7038(4) 0.7183(3) 0.0508(16) Uani 1 1 d . . . . .
H28A H 0.9230 0.6545 0.7364 0.076 Uiso 1 1 calc R U . . .
H28B H 0.9485 0.7399 0.7424 0.076 Uiso 1 1 calc R U . . .
H28C H 0.9264 0.7028 0.6776 0.076 Uiso 1 1 calc R U . . .
C29 C 0.7995(4) 0.8317(3) 0.6946(3) 0.0442(14) Uani 1 1 d . . . . .
H29A H 0.7436 0.8458 0.6867 0.066 Uiso 1 1 calc R U . . .
H29B H 0.8228 0.8400 0.6586 0.066 Uiso 1 1 calc R U . . .
H29C H 0.8273 0.8618 0.7276 0.066 Uiso 1 1 calc R U . . .
C30 C 0.7505(3) 0.6743(3) 0.6548(2) 0.0320(11) Uani 1 1 d . . . . .
H30A H 0.7555 0.6217 0.6656 0.048 Uiso 1 1 calc R U . . .
H30B H 0.7709 0.6825 0.6174 0.048 Uiso 1 1 calc R U . . .
H30C H 0.6949 0.6889 0.6493 0.048 Uiso 1 1 calc R U . . .
C31 C 0.7405(4) 0.5550(4) 0.9900(3) 0.0616(18) Uani 1 1 d . . . . .
H31A H 0.6860 0.5571 0.9685 0.092 Uiso 1 1 calc R U . . .
H31B H 0.7480 0.5928 1.0215 0.092 Uiso 1 1 calc R U . . .
H31C H 0.7509 0.5058 1.0079 0.092 Uiso 1 1 calc R U . . .
C32 C 0.8145(5) 0.4869(3) 0.8924(4) 0.077(2) Uani 1 1 d . . . . .
H32A H 0.7620 0.4758 0.8699 0.116 Uiso 1 1 calc R U . . .
H32B H 0.8322 0.4456 0.9196 0.116 Uiso 1 1 calc R U . . .
H32C H 0.8517 0.4937 0.8645 0.116 Uiso 1 1 calc R U . . .
C33 C 0.9039(16) 0.6025(16) 0.9943(9) 0.060(7) Uani 0.5 1 d . . P A 1
H33A H 0.9460 0.5659 0.9937 0.091 Uiso 0.5 1 calc R U P A 1
H33B H 0.8902 0.6047 1.0346 0.091 Uiso 0.5 1 calc R U P A 1
H33C H 0.9220 0.6514 0.9834 0.091 Uiso 0.5 1 calc R U P A 1
C33A C 0.9123(18) 0.5836(13) 0.9711(10) 0.077(9) Uani 0.5 1 d . . P A 2
H33D H 0.9436 0.5429 0.9586 0.115 Uiso 0.5 1 calc R U P A 2
H33E H 0.9161 0.5828 1.0148 0.115 Uiso 0.5 1 calc R U P A 2
H33F H 0.9325 0.6311 0.9588 0.115 Uiso 0.5 1 calc R U P A 2
K1 K 0.19894(5) 0.86423(5) 0.91112(4) 0.0245(2) Uani 1 1 d . . . . .
O1 O 0.1010(2) 0.7481(2) 0.93786(17) 0.0401(9) Uani 1 1 d . . . . .
O2 O 0.03459(19) 0.8753(2) 0.87322(15) 0.0341(8) Uani 1 1 d . . . . .
O3 O 0.13841(18) 0.97191(18) 0.82730(14) 0.0287(7) Uani 1 1 d . . . . .
O4 O 0.29831(18) 0.97460(17) 0.88182(14) 0.0259(7) Uani 1 1 d . . . . .
O5 O 0.35914(18) 0.84837(18) 0.95006(14) 0.0271(7) Uani 1 1 d . . . . .
O6 O 0.2546(2) 0.75820(19) 0.99996(15) 0.0326(8) Uani 1 1 d . . . . .
O7 O 0.1697(4) 0.9615(3) 0.9929(2) 0.0858(19) Uani 1 1 d . . . . .
O8 O 0.2385(3) 0.7994(3) 0.8130(2) 0.0703(15) Uani 1 1 d . . . . .
C34 C 0.0186(3) 0.7632(4) 0.9251(3) 0.0521(16) Uani 1 1 d . . . . .
H34A H 0.0031 0.7940 0.9574 0.063 Uiso 1 1 calc R U . . .
H34B H -0.0114 0.7162 0.9229 0.063 Uiso 1 1 calc R U . . .
C35 C 0.0002(3) 0.8034(3) 0.8669(3) 0.0472(15) Uani 1 1 d . . . . .
H35A H 0.0215 0.7754 0.8355 0.057 Uiso 1 1 calc R U . . .
H35B H -0.0577 0.8076 0.8547 0.057 Uiso 1 1 calc R U . . .
C36 C 0.0111(3) 0.9202(3) 0.8211(2) 0.0374(12) Uani 1 1 d . . . . .
H36A H -0.0460 0.9315 0.8165 0.045 Uiso 1 1 calc R U . . .
H36B H 0.0208 0.8932 0.7850 0.045 Uiso 1 1 calc R U . . .
C37 C 0.0576(3) 0.9906(3) 0.8278(2) 0.0363(12) Uani 1 1 d . . . . .
H37A H 0.0381 1.0249 0.7945 0.044 Uiso 1 1 calc R U . . .
H37B H 0.0523 1.0153 0.8660 0.044 Uiso 1 1 calc R U . . .
C38 C 0.1872(3) 1.0356(3) 0.8270(2) 0.0347(12) Uani 1 1 d . . . . .
H38A H 0.1856 1.0660 0.8632 0.042 Uiso 1 1 calc R U . . .
H38B H 0.1683 1.0664 0.7913 0.042 Uiso 1 1 calc R U . . .
C39 C 0.2693(3) 1.0096(3) 0.8260(2) 0.0325(11) Uani 1 1 d . . . . .
H39A H 0.2697 0.9741 0.7927 0.039 Uiso 1 1 calc R U . . .
H39B H 0.3033 1.0523 0.8198 0.039 Uiso 1 1 calc R U . . .
C40 C 0.3761(3) 0.9474(3) 0.8843(2) 0.0297(11) Uani 1 1 d . . . . .
H40A H 0.4116 0.9885 0.8773 0.036 Uiso 1 1 calc R U . . .
H40B H 0.3770 0.9097 0.8527 0.036 Uiso 1 1 calc R U . . .
C41 C 0.4041(3) 0.9137(3) 0.9444(2) 0.0298(11) Uani 1 1 d . . . . .
H41A H 0.4608 0.9010 0.9485 0.036 Uiso 1 1 calc R U . . .
H41B H 0.3974 0.9495 0.9763 0.036 Uiso 1 1 calc R U . . .
C42 C 0.3815(3) 0.8140(3) 1.0070(2) 0.0338(12) Uani 1 1 d . . . . .
H42A H 0.3691 0.8472 1.0390 0.041 Uiso 1 1 calc R U . . .
H42B H 0.4389 0.8041 1.0144 0.041 Uiso 1 1 calc R U . . .
C43 C 0.3368(3) 0.7425(3) 1.0075(2) 0.0369(12) Uani 1 1 d . . . . .
H43A H 0.3479 0.7100 0.9746 0.044 Uiso 1 1 calc R U . . .
H43B H 0.3538 0.7163 1.0459 0.044 Uiso 1 1 calc R U . . .
C44 C 0.2090(4) 0.6927(3) 1.0015(3) 0.0445(14) Uani 1 1 d . . . . .
H44A H 0.2255 0.6664 1.0399 0.053 Uiso 1 1 calc R U . . .
H44B H 0.2170 0.6591 0.9685 0.053 Uiso 1 1 calc R U . . .
C45 C 0.1238(4) 0.7144(3) 0.9950(3) 0.0464(14) Uani 1 1 d . . . . .
H45A H 0.0910 0.6699 0.9983 0.056 Uiso 1 1 calc R U . . .
H45B H 0.1161 0.7496 1.0270 0.056 Uiso 1 1 calc R U . . .
C46 C 0.1906(4) 1.0329(3) 1.0065(3) 0.0561(17) Uani 1 1 d . . . . .
H46A H 0.1890 1.0621 0.9693 0.067 Uiso 1 1 calc R U . . .
H46B H 0.2450 1.0348 1.0293 0.067 Uiso 1 1 calc R U . . .
C47 C 0.1347(4) 1.0645(3) 1.0427(3) 0.0542(16) Uani 1 1 d . . . . .
H47A H 0.0932 1.0938 1.0175 0.065 Uiso 1 1 calc R U . . .
H47B H 0.1624 1.0965 1.0750 0.065 Uiso 1 1 calc R U . . .
C48 C 0.0999(4) 0.9968(3) 1.0683(3) 0.0537(16) Uani 1 1 d . . . . .
H48A H 0.1257 0.9877 1.1102 0.064 Uiso 1 1 calc R U . . .
H48B H 0.0425 1.0028 1.0673 0.064 Uiso 1 1 calc R U . . .
C49 C 0.1165(4) 0.9346(3) 1.0281(3) 0.0475(15) Uani 1 1 d . . . . .
H49A H 0.1396 0.8918 1.0523 0.057 Uiso 1 1 calc R U . . .
H49B H 0.0671 0.9183 1.0024 0.057 Uiso 1 1 calc R U . . .
C50 C 0.1969(5) 0.8016(4) 0.7541(4) 0.074(2) Uiso 1 1 d . . . . .
H50A H 0.2293 0.8252 0.7271 0.088 Uiso 1 1 calc R U . . .
H50B H 0.1474 0.8303 0.7523 0.088 Uiso 1 1 calc R U . . .
C51 C 0.1796(7) 0.7249(6) 0.7366(5) 0.110(3) Uiso 1 1 d . . . . .
H51A H 0.1746 0.7181 0.6928 0.132 Uiso 0.5 1 calc R U P B 1
H51B H 0.1310 0.7070 0.7501 0.132 Uiso 0.5 1 calc R U P B 1
H51C H 0.2116 0.7094 0.7063 0.132 Uiso 0.5 1 calc R U P C 2
H51D H 0.1231 0.7194 0.7192 0.132 Uiso 0.5 1 calc R U P C 2
C52 C 0.2517(10) 0.6872(9) 0.7696(7) 0.074(4) Uiso 0.5 1 d . . P D 1
H52A H 0.2399 0.6352 0.7791 0.089 Uiso 0.5 1 calc R U P D 1
H52B H 0.2947 0.6873 0.7454 0.089 Uiso 0.5 1 calc R U P D 1
C52A C 0.2010(11) 0.6741(11) 0.7963(8) 0.087(5) Uiso 0.5 1 d . . P D 2
H52C H 0.2188 0.6235 0.7881 0.104 Uiso 0.5 1 calc R U P D 2
H52D H 0.1582 0.6722 0.8206 0.104 Uiso 0.5 1 calc R U P D 2
C53 C 0.2738(5) 0.7303(4) 0.8239(4) 0.0662(19) Uiso 1 1 d . . . . .
H53A H 0.2549 0.7057 0.8580 0.079 Uiso 0.5 1 calc R U P D 1
H53B H 0.3319 0.7355 0.8336 0.079 Uiso 0.5 1 calc R U P D 1
H53C H 0.2912 0.7218 0.8673 0.079 Uiso 0.5 1 calc R U P D 2
H53D H 0.3195 0.7245 0.8029 0.079 Uiso 0.5 1 calc R U P D 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
Cnt1 Th1 2.529 . ?
Cnt2 Th1 2.522 . ?
Cnt3 Th1 2.524 . ?
Th1 C13 2.732(4) . ?
Th1 C2 2.749(4) . ?
Th1 C24 2.756(4) . ?
Th1 C12 2.770(4) . ?
Th1 C25 2.771(5) . ?
Th1 C1 2.779(4) . ?
Th1 C26 2.796(4) . ?
Th1 C16 2.806(4) . ?
Th1 C3 2.822(4) . ?
Th1 C14 2.829(4) . ?
Th1 C27 2.829(4) . ?
Th1 C5 2.832(4) . ?
Th1 C15 2.841(4) . ?
Th1 C4 2.844(4) . ?
Th1 C23 2.846(4) . ?
Si1 C1 1.849(5) . ?
Si1 C7 1.867(5) . ?
Si1 C8 1.871(5) . ?
Si1 C6 1.888(5) . ?
Si2 C3 1.855(4) . ?
Si2 C9 1.856(6) . ?
Si2 C11 1.861(6) . ?
Si2 C10 1.881(6) . ?
Si3 C12 1.850(5) . ?
Si3 C19 1.854(6) . ?
Si3 C17 1.873(6) . ?
Si3 C18 1.882(5) . ?
Si4 C14 1.849(5) . ?
Si4 C20 1.859(6) . ?
Si4 C22 1.864(5) . ?
Si4 C21 1.884(6) . ?
Si5 C23 1.857(5) . ?
Si5 C30 1.866(5) . ?
Si5 C29 1.869(6) . ?
Si5 C28 1.878(6) . ?
Si6 C33A 1.81(3) . ?
Si6 C32 1.851(7) . ?
Si6 C25 1.857(5) . ?
Si6 C31 1.869(7) . ?
Si6 C33 1.97(2) . ?
C1 C5 1.438(6) . ?
C1 C2 1.447(6) . ?
C2 C3 1.432(6) . ?
C3 C4 1.426(6) . ?
C4 C5 1.397(6) . ?
C12 C16 1.427(6) . ?
C12 C13 1.435(6) . ?
C13 C14 1.432(6) . ?
C14 C15 1.412(6) . ?
C15 C16 1.389(6) . ?
C23 C24 1.426(7) . ?
C23 C27 1.428(6) . ?
C24 C25 1.434(7) . ?
C25 C26 1.436(7) . ?
C26 C27 1.403(7) . ?
K1 O7 2.659(4) . ?
K1 O8 2.697(5) . ?
K1 O5 2.762(3) . ?
K1 O4 2.773(3) . ?
K1 O3 2.791(3) . ?
K1 O1 2.814(4) . ?
K1 O2 2.818(3) . ?
K1 O6 2.823(3) . ?
O1 C34 1.424(7) . ?
O1 C45 1.424(7) . ?
O2 C35 1.422(6) . ?
O2 C36 1.432(6) . ?
O3 C38 1.422(6) . ?
O3 C37 1.431(6) . ?
O4 C40 1.416(5) . ?
O4 C39 1.426(6) . ?
O5 C42 1.425(6) . ?
O5 C41 1.425(6) . ?
O6 C44 1.420(6) . ?
O6 C43 1.423(6) . ?
O7 C46 1.357(7) . ?
O7 C49 1.396(7) . ?
O8 C53 1.389(8) . ?
O8 C50 1.406(9) . ?
C34 C35 1.491(9) . ?
C36 C37 1.493(8) . ?
C38 C39 1.491(7) . ?
C40 C41 1.494(7) . ?
C42 C43 1.500(8) . ?
C44 C45 1.499(8) . ?
C46 C47 1.477(9) . ?
C47 C48 1.516(8) . ?
C48 C49 1.501(8) . ?
C50 C51 1.455(12) . ?
C51 C52 1.498(18) . ?
C51 C52A 1.62(2) . ?
C52 C53 1.451(17) . ?
C52A C53 1.649(19) . ?

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
Cnt1 Th1 Cnt2 120.5 . . ?
Cnt1 Th1 Cnt3 119.4 . . ?
Cnt2 Th1 Cnt3 120.1 . . ?
C13 Th1 C2 120.29(13) . . ?
C13 Th1 C24 119.64(14) . . ?
C2 Th1 C24 120.07(13) . . ?
C13 Th1 C12 30.22(13) . . ?
C2 Th1 C12 98.67(14) . . ?
C24 Th1 C12 135.14(14) . . ?
C13 Th1 C25 98.79(14) . . ?
C2 Th1 C25 135.47(14) . . ?
C24 Th1 C25 30.07(14) . . ?
C12 Th1 C25 125.17(14) . . ?
C13 Th1 C1 130.61(14) . . ?
C2 Th1 C1 30.34(12) . . ?
C24 Th1 C1 102.13(14) . . ?
C12 Th1 C1 101.03(13) . . ?
C25 Th1 C1 129.14(14) . . ?
C13 Th1 C26 72.33(14) . . ?
C2 Th1 C26 165.36(14) . . ?
C24 Th1 C26 48.11(14) . . ?
C12 Th1 C26 95.76(14) . . ?
C25 Th1 C26 29.89(14) . . ?
C1 Th1 C26 147.25(14) . . ?
C13 Th1 C16 48.11(13) . . ?
C2 Th1 C16 72.79(13) . . ?
C24 Th1 C16 164.79(14) . . ?
C12 Th1 C16 29.65(13) . . ?
C25 Th1 C16 145.26(14) . . ?
C1 Th1 C16 85.57(13) . . ?
C26 Th1 C16 120.41(13) . . ?
C13 Th1 C3 133.04(13) . . ?
C2 Th1 C3 29.75(13) . . ?
C24 Th1 C3 101.28(13) . . ?
C12 Th1 C3 122.97(13) . . ?
C25 Th1 C3 107.38(14) . . ?
C1 Th1 C3 50.12(13) . . ?
C26 Th1 C3 136.43(13) . . ?
C16 Th1 C3 93.73(13) . . ?
C13 Th1 C14 29.79(13) . . ?
C2 Th1 C14 105.15(13) . . ?
C24 Th1 C14 127.81(14) . . ?
C12 Th1 C14 49.81(13) . . ?
C25 Th1 C14 98.64(14) . . ?
C1 Th1 C14 129.59(13) . . ?
C26 Th1 C14 82.41(14) . . ?
C16 Th1 C14 48.01(13) . . ?
C3 Th1 C14 106.49(13) . . ?
C13 Th1 C27 76.31(13) . . ?
C2 Th1 C27 154.09(13) . . ?
C24 Th1 C27 47.69(14) . . ?
C12 Th1 C27 87.59(14) . . ?
C25 Th1 C27 48.95(14) . . ?
C1 Th1 C27 123.82(13) . . ?
C26 Th1 C27 28.88(13) . . ?
C16 Th1 C27 117.16(13) . . ?
C3 Th1 C27 148.80(13) . . ?
C14 Th1 C27 98.11(13) . . ?
C13 Th1 C5 159.20(14) . . ?
C2 Th1 C5 48.18(13) . . ?
C24 Th1 C5 74.36(13) . . ?
C12 Th1 C5 128.98(13) . . ?
C25 Th1 C5 99.58(14) . . ?
C1 Th1 C5 29.68(13) . . ?
C26 Th1 C5 122.29(14) . . ?
C16 Th1 C5 114.97(13) . . ?
C3 Th1 C5 48.42(12) . . ?
C14 Th1 C5 152.76(13) . . ?
C27 Th1 C5 109.13(13) . . ?
C13 Th1 C15 47.76(13) . . ?
C2 Th1 C15 77.10(13) . . ?
C24 Th1 C15 154.59(14) . . ?
C12 Th1 C15 48.55(13) . . ?
C25 Th1 C15 124.52(14) . . ?
C1 Th1 C15 100.90(13) . . ?
C26 Th1 C15 111.25(14) . . ?
C16 Th1 C15 28.46(13) . . ?
C3 Th1 C15 85.42(13) . . ?
C14 Th1 C15 28.84(13) . . ?
C27 Th1 C15 123.72(13) . . ?
C5 Th1 C15 125.28(13) . . ?
C13 Th1 C4 161.75(13) . . ?
C2 Th1 C4 47.70(13) . . ?
C24 Th1 C4 74.26(13) . . ?
C12 Th1 C4 146.03(13) . . ?
C25 Th1 C4 88.79(13) . . ?
C1 Th1 C4 48.58(13) . . ?
C26 Th1 C4 118.09(13) . . ?
C16 Th1 C4 119.89(13) . . ?
C3 Th1 C4 29.15(12) . . ?
C14 Th1 C4 132.81(13) . . ?
C27 Th1 C4 120.38(13) . . ?
C5 Th1 C4 28.50(13) . . ?
C15 Th1 C4 114.53(13) . . ?
C13 Th1 C23 104.67(13) . . ?
C2 Th1 C23 127.36(13) . . ?
C24 Th1 C23 29.43(13) . . ?
C12 Th1 C23 108.94(13) . . ?
C25 Th1 C23 49.85(14) . . ?
C1 Th1 C23 99.19(13) . . ?
C26 Th1 C23 48.45(14) . . ?
C16 Th1 C23 136.98(13) . . ?
C3 Th1 C23 122.08(13) . . ?
C14 Th1 C23 127.02(13) . . ?
C27 Th1 C23 29.15(13) . . ?
C5 Th1 C23 80.19(13) . . ?
C15 Th1 C23 152.43(13) . . ?
C4 Th1 C23 92.94(13) . . ?
C1 Si1 C7 116.2(2) . . ?
C1 Si1 C8 108.8(2) . . ?
C7 Si1 C8 110.0(2) . . ?
C1 Si1 C6 109.2(2) . . ?
C7 Si1 C6 105.5(2) . . ?
C8 Si1 C6 106.7(2) . . ?
C3 Si2 C9 109.6(2) . . ?
C3 Si2 C11 114.8(2) . . ?
C9 Si2 C11 111.4(3) . . ?
C3 Si2 C10 109.3(2) . . ?
C9 Si2 C10 107.8(3) . . ?
C11 Si2 C10 103.6(3) . . ?
C12 Si3 C19 113.5(2) . . ?
C12 Si3 C17 112.1(2) . . ?
C19 Si3 C17 110.2(3) . . ?
C12 Si3 C18 107.1(2) . . ?
C19 Si3 C18 106.4(2) . . ?
C17 Si3 C18 107.1(3) . . ?
C14 Si4 C20 113.4(2) . . ?
C14 Si4 C22 113.0(2) . . ?
C20 Si4 C22 110.7(3) . . ?
C14 Si4 C21 107.1(2) . . ?
C20 Si4 C21 107.4(3) . . ?
C22 Si4 C21 104.6(3) . . ?
C23 Si5 C30 114.3(2) . . ?
C23 Si5 C29 111.6(2) . . ?
C30 Si5 C29 109.5(3) . . ?
C23 Si5 C28 107.8(3) . . ?
C30 Si5 C28 105.8(2) . . ?
C29 Si5 C28 107.5(3) . . ?
C33A Si6 C32 101.5(9) . . ?
C33A Si6 C25 107.1(8) . . ?
C32 Si6 C25 107.8(3) . . ?
C33A Si6 C31 114.6(9) . . ?
C32 Si6 C31 107.1(3) . . ?
C25 Si6 C31 117.5(3) . . ?
C32 Si6 C33 118.7(9) . . ?
C25 Si6 C33 107.2(8) . . ?
C31 Si6 C33 98.9(7) . . ?
C5 C1 C2 104.4(4) . . ?
C5 C1 Si1 127.9(3) . . ?
C2 C1 Si1 126.0(3) . . ?
C5 C1 Th1 77.2(2) . . ?
C2 C1 Th1 73.7(2) . . ?
Si1 C1 Th1 125.4(2) . . ?
C3 C2 C1 111.0(4) . . ?
C3 C2 Th1 78.0(2) . . ?
C1 C2 Th1 76.0(2) . . ?
C4 C3 C2 104.7(4) . . ?
C4 C3 Si2 124.8(3) . . ?
C2 C3 Si2 127.9(3) . . ?
C4 C3 Th1 76.3(2) . . ?
C2 C3 Th1 72.3(2) . . ?
Si2 C3 Th1 130.3(2) . . ?
C5 C4 C3 110.4(4) . . ?
C5 C4 Th1 75.3(2) . . ?
C3 C4 Th1 74.6(2) . . ?
C4 C5 C1 109.4(4) . . ?
C4 C5 Th1 76.2(2) . . ?
C1 C5 Th1 73.1(2) . . ?
C16 C12 C13 104.2(4) . . ?
C16 C12 Si3 128.0(3) . . ?
C13 C12 Si3 122.4(3) . . ?
C16 C12 Th1 76.5(2) . . ?
C13 C12 Th1 73.4(2) . . ?
Si3 C12 Th1 135.0(2) . . ?
C14 C13 C12 110.7(4) . . ?
C14 C13 Th1 78.8(2) . . ?
C12 C13 Th1 76.4(2) . . ?
C15 C14 C13 105.1(4) . . ?
C15 C14 Si4 128.2(3) . . ?
C13 C14 Si4 121.8(3) . . ?
C15 C14 Th1 76.1(2) . . ?
C13 C14 Th1 71.4(2) . . ?
Si4 C14 Th1 136.5(2) . . ?
C16 C15 C14 109.9(4) . . ?
C16 C15 Th1 74.4(3) . . ?
C14 C15 Th1 75.1(3) . . ?
C15 C16 C12 110.1(4) . . ?
C15 C16 Th1 77.2(3) . . ?
C12 C16 Th1 73.8(2) . . ?
C24 C23 C27 104.6(4) . . ?
C24 C23 Si5 126.3(3) . . ?
C27 C23 Si5 125.4(3) . . ?
C24 C23 Th1 71.8(2) . . ?
C27 C23 Th1 74.7(2) . . ?
Si5 C23 Th1 134.9(2) . . ?
C23 C24 C25 111.8(4) . . ?
C23 C24 Th1 78.8(3) . . ?
C25 C24 Th1 75.5(3) . . ?
C24 C25 C26 104.1(4) . . ?
C24 C25 Si6 124.9(4) . . ?
C26 C25 Si6 128.5(4) . . ?
C24 C25 Th1 74.4(3) . . ?
C26 C25 Th1 76.0(3) . . ?
Si6 C25 Th1 127.9(2) . . ?
C27 C26 C25 109.6(4) . . ?
C27 C26 Th1 76.9(3) . . ?
C25 C26 Th1 74.1(3) . . ?
C26 C27 C23 109.7(4) . . ?
C26 C27 Th1 74.3(3) . . ?
C23 C27 Th1 76.1(2) . . ?
O7 K1 O8 164.38(16) . . ?
O7 K1 O5 98.08(16) . . ?
O8 K1 O5 80.94(13) . . ?
O7 K1 O4 83.70(12) . . ?
O8 K1 O4 82.12(14) . . ?
O5 K1 O4 61.94(9) . . ?
O7 K1 O3 85.61(16) . . ?
O8 K1 O3 81.80(12) . . ?
O5 K1 O3 121.82(10) . . ?
O4 K1 O3 60.86(9) . . ?
O7 K1 O1 98.63(13) . . ?
O8 K1 O1 95.62(15) . . ?
O5 K1 O1 117.05(11) . . ?
O4 K1 O1 177.61(11) . . ?
O3 K1 O1 119.67(11) . . ?
O7 K1 O2 82.44(16) . . ?
O8 K1 O2 99.10(14) . . ?
O5 K1 O2 177.91(11) . . ?
O4 K1 O2 120.15(10) . . ?
O3 K1 O2 60.21(10) . . ?
O1 K1 O2 60.86(11) . . ?
O7 K1 O6 91.74(16) . . ?
O8 K1 O6 101.07(12) . . ?
O5 K1 O6 60.12(10) . . ?
O4 K1 O6 120.48(10) . . ?
O3 K1 O6 176.90(10) . . ?
O1 K1 O6 59.12(11) . . ?
O2 K1 O6 117.88(11) . . ?
C34 O1 C45 112.3(4) . . ?
C34 O1 K1 115.1(3) . . ?
C45 O1 K1 115.5(3) . . ?
C35 O2 C36 112.1(4) . . ?
C35 O2 K1 110.2(3) . . ?
C36 O2 K1 114.9(3) . . ?
C38 O3 C37 112.6(4) . . ?
C38 O3 K1 114.3(3) . . ?
C37 O3 K1 114.2(3) . . ?
C40 O4 C39 112.1(3) . . ?
C40 O4 K1 111.0(3) . . ?
C39 O4 K1 113.1(3) . . ?
C42 O5 C41 111.9(4) . . ?
C42 O5 K1 115.9(3) . . ?
C41 O5 K1 114.3(3) . . ?
C44 O6 C43 111.9(4) . . ?
C44 O6 K1 117.2(3) . . ?
C43 O6 K1 115.5(3) . . ?
C46 O7 C49 111.9(5) . . ?
C46 O7 K1 135.1(4) . . ?
C49 O7 K1 112.8(3) . . ?
C53 O8 C50 109.4(6) . . ?
C53 O8 K1 113.9(4) . . ?
C50 O8 K1 127.7(4) . . ?
O1 C34 C35 109.2(5) . . ?
O2 C35 C34 109.2(5) . . ?
O2 C36 C37 108.9(4) . . ?
O3 C37 C36 107.6(4) . . ?
O3 C38 C39 107.9(4) . . ?
O4 C39 C38 108.5(4) . . ?
O4 C40 C41 109.5(4) . . ?
O5 C41 C40 108.8(4) . . ?
O5 C42 C43 108.6(4) . . ?
O6 C43 C42 109.1(4) . . ?
O6 C44 C45 108.4(4) . . ?
O1 C45 C44 108.4(5) . . ?
O7 C46 C47 108.5(5) . . ?
C46 C47 C48 103.8(5) . . ?
C49 C48 C47 103.9(5) . . ?
O7 C49 C48 107.3(5) . . ?
O8 C50 C51 106.2(7) . . ?
C50 C51 C52 100.4(10) . . ?
C50 C51 C52A 107.6(10) . . ?
C53 C52 C51 104.9(12) . . ?
C51 C52A C53 91.3(11) . . ?
O8 C53 C52 106.5(9) . . ?
O8 C53 C52A 101.6(8) . . ?

_refine_diff_density_max         2.171
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.114

_shelxl_version_number           2014-2

_database_code_depnum_ccdc_archive 'CCDC 1018012'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_rrl24

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H63 Si6 Th'
_chemical_formula_weight         860.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 '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                   17.5470(10)
_cell_length_b                   13.6955(8)
_cell_length_c                   19.1293(11)
_cell_angle_alpha                90
_cell_angle_beta                 112.5954(7)
_cell_angle_gamma                90
_cell_volume                     4244.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    9961
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      28.40

_exptl_crystal_description       irregular
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_F_000             1740
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.344
_exptl_crystal_size_mid          0.219
_exptl_crystal_size_min          0.136
_exptl_absorpt_coefficient_mu    3.702
_shelx_estimated_absorpt_T_min   0.362
_shelx_estimated_absorpt_T_max   0.633
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.4749
_exptl_absorpt_correction_T_max  0.7193
_exptl_absorpt_process_details   'Bruker SADABS 2012/1'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47736
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.257
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9378
_reflns_number_gt                8179
_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       'Bruker APEX2 2014.1-1, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2013/1'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0235P)²+1.6894P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9378
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0208
_refine_ls_wR_factor_ref         0.0478
_refine_ls_wR_factor_gt          0.0455
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.005
_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
Th1 Th 0.75119(2) 0.08458(2) 0.80000(2) 0.01369(3) Uani 1 1 d . . . . .
Si1 Si 0.98789(5) 0.06235(5) 0.77549(4) 0.02499(16) Uani 1 1 d . . . . .
Si2 Si 0.84174(6) 0.37139(6) 0.87746(5) 0.0349(2) Uani 1 1 d . . . . .
Si3 Si 0.52574(4) 0.24895(5) 0.70126(4) 0.02286(15) Uani 1 1 d . . . . .
Si4 Si 0.66827(5) -0.05925(5) 0.58641(4) 0.02079(15) Uani 1 1 d . . . . .
Si5 Si 0.68468(5) 0.09753(5) 0.99523(4) 0.02270(15) Uani 1 1 d . . . . .
Si6 Si 0.81356(4) -0.21120(5) 0.87068(4) 0.02019(15) Uani 1 1 d . . . . .
C1 C 0.91699(15) 0.11131(18) 0.81891(14) 0.0204(5) Uani 1 1 d . . . . .
C2 C 0.87973(15) 0.20471(18) 0.80163(14) 0.0210(5) Uani 1 1 d . . . . .
H2A H 0.8781 0.2451 0.7575 0.025 Uiso 1 1 calc R U . . .
C3 C 0.85807(15) 0.24065(18) 0.86151(14) 0.0218(5) Uani 1 1 d . . . . .
C4 C 0.88400(15) 0.16584(19) 0.91798(14) 0.0228(6) Uani 1 1 d . . . . .
H4A H 0.8873 0.1735 0.9711 0.027 Uiso 1 1 calc R U . . .
C5 C 0.91901(15) 0.08887(18) 0.89265(14) 0.0209(5) Uani 1 1 d . . . . .
H5A H 0.9503 0.0333 0.9249 0.025 Uiso 1 1 calc R U . . .
C6 C 0.95773(19) 0.1131(2) 0.67805(16) 0.0330(7) Uani 1 1 d . . . . .
H6A H 0.9560 0.1845 0.6801 0.049 Uiso 1 1 calc R U . . .
H6B H 0.9031 0.0883 0.6458 0.049 Uiso 1 1 calc R U . . .
H6C H 0.9983 0.0932 0.6571 0.049 Uiso 1 1 calc R U . . .
C7 C 0.99393(18) -0.0737(2) 0.77448(18) 0.0342(7) Uani 1 1 d . . . . .
H7A H 0.9388 -0.1006 0.7464 0.051 Uiso 1 1 calc R U . . .
H7B H 1.0149 -0.0983 0.8266 0.051 Uiso 1 1 calc R U . . .
H7C H 1.0313 -0.0935 0.7499 0.051 Uiso 1 1 calc R U . . .
C8 C 1.09286(17) 0.1090(2) 0.83681(18) 0.0359(7) Uani 1 1 d . . . . .
H8A H 1.1063 0.0882 0.8892 0.054 Uiso 1 1 calc R U . . .
H8B H 1.0932 0.1805 0.8345 0.054 Uiso 1 1 calc R U . . .
H8C H 1.1340 0.0827 0.8187 0.054 Uiso 1 1 calc R U . . .
C9 C 0.7854(2) 0.4376(2) 0.78730(18) 0.0404(8) Uani 1 1 d . . . . .
H9A H 0.7886 0.5081 0.7970 0.061 Uiso 1 1 calc R U . . .
H9B H 0.7275 0.4171 0.7666 0.061 Uiso 1 1 calc R U . . .
H9C H 0.8106 0.4226 0.7508 0.061 Uiso 1 1 calc R U . . .
C10 C 0.9474(3) 0.4248(2) 0.9200(2) 0.0651(12) Uani 1 1 d . . . . .
H10A H 0.9434 0.4949 0.9281 0.098 Uiso 1 1 calc R U . . .
H10B H 0.9762 0.4145 0.8857 0.098 Uiso 1 1 calc R U . . .
H10C H 0.9782 0.3930 0.9686 0.098 Uiso 1 1 calc R U . . .
C11 C 0.7892(3) 0.3860(2) 0.9448(2) 0.0587(11) Uani 1 1 d . . . . .
H11A H 0.7746 0.4547 0.9466 0.088 Uiso 1 1 calc R U . . .
H11B H 0.8264 0.3649 0.9954 0.088 Uiso 1 1 calc R U . . .
H11C H 0.7391 0.3460 0.9279 0.088 Uiso 1 1 calc R U . . .
C12 C 0.61160(15) 0.17570(18) 0.69351(13) 0.0199(5) Uani 1 1 d . . . . .
C13 C 0.60525(15) 0.07568(17) 0.67163(13) 0.0178(5) Uani 1 1 d . . . . .
H13A H 0.5574 0.0329 0.6671 0.021 Uiso 1 1 calc R U . . .
C14 C 0.66747(15) 0.04958(18) 0.64454(13) 0.0178(5) Uani 1 1 d . . . . .
C15 C 0.71382(15) 0.13772(17) 0.64939(13) 0.0193(5) Uani 1 1 d . . . . .
H15A H 0.7554 0.1474 0.6260 0.023 Uiso 1 1 calc R U . . .
C16 C 0.68022(15) 0.21258(18) 0.67871(13) 0.0202(5) Uani 1 1 d . . . . .
H16A H 0.6947 0.2833 0.6793 0.024 Uiso 1 1 calc R U . . .
C17 C 0.56315(18) 0.3576(2) 0.76445(16) 0.0337(7) Uani 1 1 d . . . . .
H17A H 0.6071 0.3375 0.8121 0.051 Uiso 1 1 calc R U . . .
H17B H 0.5173 0.3857 0.7750 0.051 Uiso 1 1 calc R U . . .
H17C H 0.5846 0.4065 0.7394 0.051 Uiso 1 1 calc R U . . .
C18 C 0.46008(18) 0.1710(2) 0.73573(16) 0.0325(7) Uani 1 1 d . . . . .
H18A H 0.4465 0.1102 0.7066 0.049 Uiso 1 1 calc R U . . .
H18B H 0.4091 0.2060 0.7293 0.049 Uiso 1 1 calc R U . . .
H18C H 0.4902 0.1559 0.7894 0.049 Uiso 1 1 calc R U . . .
C19 C 0.46397(17) 0.2914(2) 0.60286(15) 0.0303(6) Uani 1 1 d . . . . .
H19A H 0.4493 0.2352 0.5685 0.045 Uiso 1 1 calc R U . . .
H19B H 0.4967 0.3378 0.5869 0.045 Uiso 1 1 calc R U . . .
H19C H 0.4135 0.3234 0.6016 0.045 Uiso 1 1 calc R U . . .
C20 C 0.77670(17) -0.0945(2) 0.60395(15) 0.0303(6) Uani 1 1 d . . . . .
H20A H 0.7776 -0.1607 0.5848 0.046 Uiso 1 1 calc R U . . .
H20B H 0.8099 -0.0927 0.6585 0.046 Uiso 1 1 calc R U . . .
H20C H 0.7997 -0.0487 0.5778 0.046 Uiso 1 1 calc R U . . .
C21 C 0.61040(18) -0.1620(2) 0.60700(15) 0.0310(6) Uani 1 1 d . . . . .
H21A H 0.6083 -0.2172 0.5737 0.047 Uiso 1 1 calc R U . . .
H21B H 0.5541 -0.1407 0.5982 0.047 Uiso 1 1 calc R U . . .
H21C H 0.6384 -0.1821 0.6599 0.047 Uiso 1 1 calc R U . . .
C22 C 0.61454(18) -0.0226(2) 0.48476(14) 0.0311(6) Uani 1 1 d . . . . .
H22A H 0.6246 -0.0719 0.4522 0.047 Uiso 1 1 calc R U . . .
H22B H 0.6358 0.0407 0.4765 0.047 Uiso 1 1 calc R U . . .
H22C H 0.5551 -0.0174 0.4725 0.047 Uiso 1 1 calc R U . . .
C23 C 0.69974(15) 0.02893(17) 0.91699(13) 0.0189(5) Uani 1 1 d . . . . .
C24 C 0.76969(15) -0.03043(17) 0.92648(13) 0.0181(5) Uani 1 1 d . . . . .
H24A H 0.8209 -0.0320 0.9737 0.022 Uiso 1 1 calc R U . . .
C25 C 0.75227(15) -0.09845(17) 0.86568(14) 0.0177(5) Uani 1 1 d . . . . .
C26 C 0.66830(15) -0.07991(17) 0.81772(13) 0.0177(5) Uani 1 1 d . . . . .
H26A H 0.6340 -0.1234 0.7753 0.021 Uiso 1 1 calc R U . . .
C27 C 0.63669(15) -0.00414(17) 0.84790(13) 0.0185(5) Uani 1 1 d . . . . .
H27A H 0.5770 0.0140 0.8301 0.022 Uiso 1 1 calc R U . . .
C28 C 0.78561(17) 0.1458(2) 1.06304(14) 0.0287(6) Uani 1 1 d . . . . .
H28A H 0.8281 0.0952 1.0732 0.043 Uiso 1 1 calc R U . . .
H28B H 0.7804 0.1642 1.1105 0.043 Uiso 1 1 calc R U . . .
H28C H 0.8013 0.2032 1.0410 0.043 Uiso 1 1 calc R U . . .
C29 C 0.60724(19) 0.1977(2) 0.95946(17) 0.0389(8) Uani 1 1 d . . . . .
H29A H 0.6241 0.2422 0.9280 0.058 Uiso 1 1 calc R U . . .
H29B H 0.6038 0.2337 1.0024 0.058 Uiso 1 1 calc R U . . .
H29C H 0.5531 0.1697 0.9292 0.058 Uiso 1 1 calc R U . . .
C30 C 0.6461(2) 0.0085(2) 1.04770(17) 0.0393(7) Uani 1 1 d . . . . .
H30A H 0.6863 -0.0444 1.0673 0.059 Uiso 1 1 calc R U . . .
H30B H 0.5933 -0.0186 1.0134 0.059 Uiso 1 1 calc R U . . .
H30C H 0.6385 0.0417 1.0899 0.059 Uiso 1 1 calc R U . . .
C31 C 0.92482(18) -0.1894(2) 0.92814(19) 0.0388(7) Uani 1 1 d . . . . .
H31A H 0.9316 -0.1683 0.9791 0.058 Uiso 1 1 calc R U . . .
H31B H 0.9457 -0.1385 0.9041 0.058 Uiso 1 1 calc R U . . .
H31C H 0.9559 -0.2499 0.9314 0.058 Uiso 1 1 calc R U . . .
C32 C 0.7997(2) -0.2607(2) 0.77611(16) 0.0360(7) Uani 1 1 d . . . . .
H32A H 0.8360 -0.3173 0.7824 0.054 Uiso 1 1 calc R U . . .
H32B H 0.8137 -0.2103 0.7467 0.054 Uiso 1 1 calc R U . . .
H32C H 0.7421 -0.2808 0.7494 0.054 Uiso 1 1 calc R U . . .
C33 C 0.7764(2) -0.3049(2) 0.92101(18) 0.0405(8) Uani 1 1 d . . . . .
H33A H 0.8121 -0.3626 0.9312 0.061 Uiso 1 1 calc R U . . .
H33B H 0.7197 -0.3236 0.8893 0.061 Uiso 1 1 calc R U . . .
H33C H 0.7780 -0.2779 0.9690 0.061 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
Th1 Cnt1 2.517 . ?
Th1 Cnt2 2.521 . ?
Th1 Cnt3 2.521 . ?
Th1 C26 2.772(2) . ?
Th1 C4 2.779(2) . ?
Th1 C2 2.782(2) . ?
Th1 C27 2.787(2) . ?
Th1 C13 2.788(2) . ?
Th1 C3 2.788(2) . ?
Th1 C16 2.790(2) . ?
Th1 C5 2.794(2) . ?
Th1 C15 2.794(2) . ?
Th1 C24 2.799(2) . ?
Th1 C25 2.801(2) . ?
Th1 C12 2.806(2) . ?
Th1 C14 2.806(2) . ?
Th1 C1 2.814(2) . ?
Th1 C23 2.821(2) . ?
Si1 C6 1.865(3) . ?
Si1 C1 1.866(3) . ?
Si1 C7 1.866(3) . ?
Si1 C8 1.875(3) . ?
Si2 C3 1.857(3) . ?
Si2 C11 1.860(4) . ?
Si2 C9 1.861(3) . ?
Si2 C10 1.864(4) . ?
Si3 C12 1.863(2) . ?
Si3 C18 1.867(3) . ?
Si3 C19 1.868(3) . ?
Si3 C17 1.870(3) . ?
Si4 C14 1.863(2) . ?
Si4 C21 1.864(3) . ?
Si4 C20 1.864(3) . ?
Si4 C22 1.874(3) . ?
Si5 C30 1.864(3) . ?
Si5 C29 1.866(3) . ?
Si5 C28 1.868(3) . ?
Si5 C23 1.870(2) . ?
Si6 C32 1.858(3) . ?
Si6 C31 1.860(3) . ?
Si6 C25 1.863(2) . ?
Si6 C33 1.866(3) . ?
C1 C2 1.417(3) . ?
C1 C5 1.431(3) . ?
C2 C3 1.426(3) . ?
C3 C4 1.430(3) . ?
C4 C5 1.397(4) . ?
C12 C13 1.424(3) . ?
C12 C16 1.431(4) . ?
C13 C14 1.422(3) . ?
C14 C15 1.438(3) . ?
C15 C16 1.403(3) . ?
C23 C24 1.425(3) . ?
C23 C27 1.432(3) . ?
C24 C25 1.429(3) . ?
C25 C26 1.428(3) . ?
C26 C27 1.401(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cnt1 Th1 Cnt2 120.1 . . ?
Cnt1 Th1 Cnt3 119.8 . . ?
Cnt2 Th1 Cnt3 120.1 . . ?
C26 Th1 C4 122.81(7) . . ?
C26 Th1 C2 160.11(7) . . ?
C4 Th1 C2 47.99(7) . . ?
C26 Th1 C27 29.20(7) . . ?
C4 Th1 C27 113.15(7) . . ?
C2 Th1 C27 159.69(7) . . ?
C26 Th1 C13 74.02(7) . . ?
C4 Th1 C13 158.89(7) . . ?
C2 Th1 C13 120.14(7) . . ?
C27 Th1 C13 74.71(7) . . ?
C26 Th1 C3 150.55(7) . . ?
C4 Th1 C3 29.77(7) . . ?
C2 Th1 C3 29.66(7) . . ?
C27 Th1 C3 130.42(7) . . ?
C13 Th1 C3 130.28(7) . . ?
C26 Th1 C16 121.65(7) . . ?
C4 Th1 C16 113.00(7) . . ?
C2 Th1 C16 74.85(7) . . ?
C27 Th1 C16 113.55(7) . . ?
C13 Th1 C16 47.90(7) . . ?
C3 Th1 C16 83.24(7) . . ?
C26 Th1 C5 114.47(7) . . ?
C4 Th1 C5 29.04(7) . . ?
C2 Th1 C5 47.79(7) . . ?
C27 Th1 C5 121.19(7) . . ?
C13 Th1 C5 161.33(7) . . ?
C3 Th1 C5 48.86(7) . . ?
C16 Th1 C5 122.62(7) . . ?
C26 Th1 C15 114.30(7) . . ?
C4 Th1 C15 121.63(7) . . ?
C2 Th1 C15 74.07(7) . . ?
C27 Th1 C15 122.64(7) . . ?
C13 Th1 C15 48.00(7) . . ?
C3 Th1 C15 95.09(7) . . ?
C16 Th1 C15 29.09(7) . . ?
C5 Th1 C15 114.91(7) . . ?
C26 Th1 C24 47.86(7) . . ?
C4 Th1 C24 74.98(7) . . ?
C2 Th1 C24 119.92(7) . . ?
C27 Th1 C24 47.88(7) . . ?
C13 Th1 C24 119.93(7) . . ?
C3 Th1 C24 103.34(7) . . ?
C16 Th1 C24 159.82(7) . . ?
C5 Th1 C24 73.72(7) . . ?
C15 Th1 C24 160.22(7) . . ?
C26 Th1 C25 29.68(7) . . ?
C4 Th1 C25 97.76(7) . . ?
C2 Th1 C25 131.18(7) . . ?
C27 Th1 C25 48.99(7) . . ?
C13 Th1 C25 101.63(7) . . ?
C3 Th1 C25 127.53(7) . . ?
C16 Th1 C25 149.23(7) . . ?
C5 Th1 C25 84.86(7) . . ?
C15 Th1 C25 130.85(7) . . ?
C24 Th1 C25 29.56(7) . . ?
C26 Th1 C12 95.60(7) . . ?
C4 Th1 C12 129.59(8) . . ?
C2 Th1 C12 102.88(7) . . ?
C27 Th1 C12 83.92(7) . . ?
C13 Th1 C12 29.50(7) . . ?
C3 Th1 C12 102.91(7) . . ?
C16 Th1 C12 29.62(7) . . ?
C5 Th1 C12 149.83(7) . . ?
C15 Th1 C12 48.85(7) . . ?
C24 Th1 C12 131.05(7) . . ?
C25 Th1 C12 125.26(7) . . ?
C26 Th1 C14 84.56(7) . . ?
C4 Th1 C14 149.69(7) . . ?
C2 Th1 C14 101.82(7) . . ?
C27 Th1 C14 97.12(7) . . ?
C13 Th1 C14 29.46(7) . . ?
C3 Th1 C14 124.86(7) . . ?
C16 Th1 C14 48.81(7) . . ?
C5 Th1 C14 132.13(7) . . ?
C15 Th1 C14 29.77(7) . . ?
C24 Th1 C14 131.26(7) . . ?
C25 Th1 C14 103.48(7) . . ?
C12 Th1 C14 49.54(7) . . ?
C26 Th1 C1 130.92(7) . . ?
C4 Th1 C1 48.74(7) . . ?
C2 Th1 C1 29.32(7) . . ?
C27 Th1 C1 148.72(7) . . ?
C13 Th1 C1 132.32(7) . . ?
C3 Th1 C1 49.58(7) . . ?
C16 Th1 C1 97.71(7) . . ?
C5 Th1 C1 29.56(7) . . ?
C15 Th1 C1 85.42(7) . . ?
C24 Th1 C1 101.02(7) . . ?
C25 Th1 C1 103.31(7) . . ?
C12 Th1 C1 127.33(7) . . ?
C14 Th1 C1 104.64(7) . . ?
C26 Th1 C23 48.74(7) . . ?
C4 Th1 C23 83.57(7) . . ?
C2 Th1 C23 131.00(7) . . ?
C27 Th1 C23 29.59(7) . . ?
C13 Th1 C23 102.79(7) . . ?
C3 Th1 C23 103.93(7) . . ?
C16 Th1 C23 130.75(7) . . ?
C5 Th1 C23 94.76(7) . . ?
C15 Th1 C23 150.29(7) . . ?
C24 Th1 C23 29.36(7) . . ?
C25 Th1 C23 49.56(7) . . ?
C12 Th1 C23 103.89(7) . . ?
C14 Th1 C23 126.71(7) . . ?
C1 Th1 C23 124.29(7) . . ?
C6 Si1 C1 109.23(12) . . ?
C6 Si1 C7 110.92(14) . . ?
C1 Si1 C7 114.42(13) . . ?
C6 Si1 C8 109.36(14) . . ?
C1 Si1 C8 105.17(13) . . ?
C7 Si1 C8 107.49(14) . . ?
C3 Si2 C11 111.47(13) . . ?
C3 Si2 C9 112.23(12) . . ?
C11 Si2 C9 111.20(17) . . ?
C3 Si2 C10 105.05(16) . . ?
C11 Si2 C10 109.2(2) . . ?
C9 Si2 C10 107.36(16) . . ?
C12 Si3 C18 110.36(12) . . ?
C12 Si3 C19 105.15(12) . . ?
C18 Si3 C19 109.63(13) . . ?
C12 Si3 C17 112.72(12) . . ?
C18 Si3 C17 109.74(14) . . ?
C19 Si3 C17 109.12(13) . . ?
C14 Si4 C21 110.38(12) . . ?
C14 Si4 C20 109.94(12) . . ?
C21 Si4 C20 111.58(13) . . ?
C14 Si4 C22 106.79(12) . . ?
C21 Si4 C22 108.88(13) . . ?
C20 Si4 C22 109.14(13) . . ?
C30 Si5 C29 108.34(15) . . ?
C30 Si5 C28 107.51(14) . . ?
C29 Si5 C28 110.94(14) . . ?
C30 Si5 C23 107.11(12) . . ?
C29 Si5 C23 112.50(12) . . ?
C28 Si5 C23 110.22(12) . . ?
C32 Si6 C31 110.42(15) . . ?
C32 Si6 C25 113.30(12) . . ?
C31 Si6 C25 110.56(12) . . ?
C32 Si6 C33 108.07(15) . . ?
C31 Si6 C33 107.51(15) . . ?
C25 Si6 C33 106.72(13) . . ?
C2 C1 C5 105.0(2) . . ?
C2 C1 Si1 123.19(19) . . ?
C5 C1 Si1 126.41(19) . . ?
C2 C1 Th1 74.09(14) . . ?
C5 C1 Th1 74.43(14) . . ?
Si1 C1 Th1 136.82(12) . . ?
C1 C2 C3 111.5(2) . . ?
C1 C2 Th1 76.59(14) . . ?
C3 C2 Th1 75.40(14) . . ?
C2 C3 C4 104.7(2) . . ?
C2 C3 Si2 124.77(19) . . ?
C4 C3 Si2 126.23(19) . . ?
C2 C3 Th1 74.93(13) . . ?
C4 C3 Th1 74.75(13) . . ?
Si2 C3 Th1 133.41(12) . . ?
C5 C4 C3 109.5(2) . . ?
C5 C4 Th1 76.07(14) . . ?
C3 C4 Th1 75.48(14) . . ?
C4 C5 C1 109.4(2) . . ?
C4 C5 Th1 74.89(14) . . ?
C1 C5 Th1 76.01(14) . . ?
C13 C12 C16 105.0(2) . . ?
C13 C12 Si3 124.54(19) . . ?
C16 C12 Si3 126.41(19) . . ?
C13 C12 Th1 74.55(13) . . ?
C16 C12 Th1 74.60(13) . . ?
Si3 C12 Th1 133.54(11) . . ?
C14 C13 C12 111.4(2) . . ?
C14 C13 Th1 75.99(13) . . ?
C12 C13 Th1 75.96(13) . . ?
C13 C14 C15 105.1(2) . . ?
C13 C14 Si4 126.97(19) . . ?
C15 C14 Si4 125.18(18) . . ?
C13 C14 Th1 74.55(13) . . ?
C15 C14 Th1 74.66(13) . . ?
Si4 C14 Th1 130.41(11) . . ?
C16 C15 C14 109.0(2) . . ?
C16 C15 Th1 75.30(13) . . ?
C14 C15 Th1 75.57(13) . . ?
C15 C16 C12 109.6(2) . . ?
C15 C16 Th1 75.61(13) . . ?
C12 C16 Th1 75.78(13) . . ?
C24 C23 C27 105.0(2) . . ?
C24 C23 Si5 124.38(18) . . ?
C27 C23 Si5 126.93(19) . . ?
C24 C23 Th1 74.48(13) . . ?
C27 C23 Th1 73.89(13) . . ?
Si5 C23 Th1 133.31(11) . . ?
C23 C24 C25 111.4(2) . . ?
C23 C24 Th1 76.16(13) . . ?
C25 C24 Th1 75.27(13) . . ?
C26 C25 C24 104.6(2) . . ?
C26 C25 Si6 127.82(18) . . ?
C24 C25 Si6 124.05(18) . . ?
C26 C25 Th1 74.04(13) . . ?
C24 C25 Th1 75.17(13) . . ?
Si6 C25 Th1 132.00(11) . . ?
C27 C26 C25 109.9(2) . . ?
C27 C26 Th1 75.99(13) . . ?
C25 C26 Th1 76.27(13) . . ?
C26 C27 C23 109.1(2) . . ?
C26 C27 Th1 74.81(13) . . ?
C23 C27 Th1 76.52(13) . . ?

_refine_diff_density_max         1.272
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.084

_shelxl_version_number           2014-2

_database_code_depnum_ccdc_archive 'CCDC 1018013'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_rrl32

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H50 Si4 Th'
_chemical_formula_weight         755.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.2007(16)
_cell_length_b                   8.1694(6)
_cell_length_c                   19.9544(15)
_cell_angle_alpha                90
_cell_angle_beta                 91.3531(9)
_cell_angle_gamma                90
_cell_volume                     3292.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    9911
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      28.64

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_F_000             1504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.168
_exptl_absorpt_coefficient_mu    4.692
_shelx_estimated_absorpt_T_min   0.333
_shelx_estimated_absorpt_T_max   0.506
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.3757
_exptl_absorpt_correction_T_max  0.6061
_exptl_absorpt_process_details   'Bruker SADABS 2012/1'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17433
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.017
_diffrn_reflns_theta_max         28.641
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3959
_reflns_number_gt                3882
_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       'Bruker APEX2 2014.1-1, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2013/1'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0129P)²+19.2522P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3959
_refine_ls_number_parameters     165
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0261
_refine_ls_wR_factor_ref         0.0586
_refine_ls_wR_factor_gt          0.0584
_refine_ls_goodness_of_fit_ref   1.399
_refine_ls_restrained_S_all      1.399
_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
Th1 Th 0.0000 0.30355(2) 0.2500 0.01088(5) Uani 1 2 d S T P . .
Si1 Si 0.18550(5) 0.24296(13) 0.14086(5) 0.01653(19) Uani 1 1 d . . . . .
Si2 Si -0.09049(5) 0.10416(12) 0.07697(5) 0.01557(19) Uani 1 1 d . . . . .
C1 C 0.09809(16) 0.1817(4) 0.15754(16) 0.0147(6) Uani 1 1 d . . . . .
C2 C 0.04251(17) 0.2263(4) 0.11616(16) 0.0148(7) Uani 1 1 d . . . . .
H2A H 0.0441 0.3069 0.0785 0.018 Uiso 1 1 calc R U . . .
C3 C -0.01173(16) 0.1190(4) 0.12779(17) 0.0143(6) Uani 1 1 d . . . . .
C4 C 0.01162(16) 0.0055(4) 0.17682(16) 0.0139(6) Uani 1 1 d . . . . .
H4A H -0.0112 -0.0992 0.1883 0.017 Uiso 1 1 calc R U . . .
C5 C 0.07713(17) 0.0448(4) 0.19587(17) 0.0151(7) Uani 1 1 d . . . . .
H5A H 0.1074 -0.0279 0.2228 0.018 Uiso 1 1 calc R U . . .
C6 C 0.22627(19) 0.0586(5) 0.1047(2) 0.0246(8) Uani 1 1 d . . . . .
H6A H 0.2266 -0.0303 0.1377 0.037 Uiso 1 1 calc R U . . .
H6B H 0.2719 0.0857 0.0932 0.037 Uiso 1 1 calc R U . . .
H6C H 0.2017 0.0237 0.0642 0.037 Uiso 1 1 calc R U . . .
C7 C 0.18568(19) 0.4125(5) 0.07774(19) 0.0239(8) Uani 1 1 d . . . . .
H7A H 0.1553 0.3853 0.0403 0.036 Uiso 1 1 calc R U . . .
H7B H 0.2305 0.4266 0.0610 0.036 Uiso 1 1 calc R U . . .
H7C H 0.1713 0.5143 0.0989 0.036 Uiso 1 1 calc R U . . .
C8 C 0.23703(18) 0.3033(6) 0.21620(19) 0.0249(8) Uani 1 1 d . . . . .
H8A H 0.2169 0.3980 0.2379 0.037 Uiso 1 1 calc R U . . .
H8B H 0.2818 0.3318 0.2023 0.037 Uiso 1 1 calc R U . . .
H8C H 0.2394 0.2115 0.2478 0.037 Uiso 1 1 calc R U . . .
C9 C -0.0802(2) 0.2150(6) -0.0037(2) 0.0388(11) Uani 1 1 d . . . . .
H9A H -0.1231 0.2223 -0.0275 0.058 Uiso 1 1 calc R U . . .
H9B H -0.0488 0.1557 -0.0314 0.058 Uiso 1 1 calc R U . . .
H9C H -0.0634 0.3255 0.0054 0.058 Uiso 1 1 calc R U . . .
C10 C -0.1625(2) 0.1898(6) 0.1217(3) 0.0400(11) Uani 1 1 d . . . . .
H10A H -0.1556 0.3071 0.1294 0.060 Uiso 1 1 calc R U . . .
H10B H -0.1669 0.1339 0.1648 0.060 Uiso 1 1 calc R U . . .
H10C H -0.2029 0.1736 0.0944 0.060 Uiso 1 1 calc R U . . .
C11 C -0.10817(19) -0.1170(5) 0.0620(2) 0.0244(8) Uani 1 1 d . . . . .
H11A H -0.1502 -0.1282 0.0369 0.037 Uiso 1 1 calc R U . . .
H11B H -0.1112 -0.1737 0.1051 0.037 Uiso 1 1 calc R U . . .
H11C H -0.0724 -0.1652 0.0362 0.037 Uiso 1 1 calc R U . . .
C12 C 0.08435(19) 0.5663(4) 0.2198(2) 0.0214(8) Uani 1 1 d . . . . .
H12A H 0.1279 0.5751 0.2032 0.026 Uiso 1 1 calc R U . . .
C13 C 0.0358(2) 0.5729(4) 0.16839(19) 0.0215(8) Uani 1 1 d . . . . .
H13A H 0.0546 0.5939 0.1261 0.026 Uiso 1 1 calc R U . . .
C14 C -0.0331(2) 0.5566(4) 0.16323(18) 0.0216(8) Uani 1 1 d . . . . .
H14A H -0.0490 0.5485 0.1182 0.026 Uiso 1 1 calc R U . . .
C15 C -0.08396(19) 0.5497(4) 0.2102(2) 0.0217(8) Uani 1 1 d . . . . .
H15A H -0.1265 0.5299 0.1906 0.026 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
Th1 Cnt1 2.611 . ?
Th1 Cnt2 2.106 . ?
Th1 C15 2.736(4) . ?
Th1 C14 2.769(3) . ?
Th1 C12 2.815(4) . ?
Th1 C13 2.841(4) . ?
Th1 C4 2.852(3) . ?
Th1 C5 2.853(3) . ?
Th1 C3 2.872(3) . ?
Th1 C2 2.894(3) . ?
Th1 C1 2.915(3) . ?
Si1 C6 1.870(4) . ?
Si1 C7 1.872(4) . ?
Si1 C1 1.873(3) . ?
Si1 C8 1.874(4) . ?
Si2 C10 1.861(4) . ?
Si2 C9 1.862(4) . ?
Si2 C11 1.864(4) . ?
Si2 C3 1.870(3) . ?
C1 C5 1.425(5) . ?
C1 C2 1.425(5) . ?
C2 C3 1.426(5) . ?
C3 C4 1.421(5) . ?
C4 C5 1.405(5) . ?
C12 C13 1.403(6) . ?
C12 C15 1.403(5) 2 ?
C13 C14 1.399(6) . ?
C14 C15 1.409(5) . ?

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
Cnt1 Th1 Cnt1' 107.9 . . ?
Cnt1 Th1 Cnt2 126.0 . . ?
Cnt1 Th1 C12 94.4 . . ?
Cnt1 Th1 C13 86.8 . . ?
Cnt1 Th1 C14 93.7 . . ?
Cnt1 Th1 C15 116.0 . . ?
Cnt1 Th1 C12' 145.1 . . ?
Cnt1 Th1 C13' 165.3 . . ?
Cnt1 Th1 C14' 144.5 . . ?
Cnt1 Th1 C15' 115.2 . . ?
C15 Th1 C15 85.39(16) . 2 ?
C15 Th1 C14 29.65(11) . . ?
C15 Th1 C14 76.78(11) 2 . ?
C15 Th1 C14 76.78(11) . 2 ?
C15 Th1 C14 29.65(11) 2 2 ?
C14 Th1 C14 83.37(16) . 2 ?
C15 Th1 C12 75.62(11) . . ?
C15 Th1 C12 29.25(11) 2 . ?
C14 Th1 C12 55.59(12) . . ?
C14 Th1 C12 54.98(11) 2 . ?
C15 Th1 C12 29.24(11) . 2 ?
C15 Th1 C12 75.62(11) 2 2 ?
C14 Th1 C12 54.98(11) . 2 ?
C14 Th1 C12 55.59(12) 2 2 ?
C12 Th1 C12 80.62(15) . 2 ?
C15 Th1 C13 55.43(11) . 2 ?
C15 Th1 C13 55.18(11) 2 2 ?
C14 Th1 C13 73.69(11) . 2 ?
C14 Th1 C13 28.84(12) 2 2 ?
C12 Th1 C13 72.29(11) . 2 ?
C12 Th1 C13 28.72(11) 2 2 ?
C15 Th1 C13 55.18(11) . . ?
C15 Th1 C13 55.43(11) 2 . ?
C14 Th1 C13 28.84(12) . . ?
C14 Th1 C13 73.69(11) 2 . ?
C12 Th1 C13 28.72(11) . . ?
C12 Th1 C13 72.29(11) 2 . ?
C13 Th1 C13 78.49(15) 2 . ?
C15 Th1 C4 135.90(11) . 2 ?
C15 Th1 C4 122.48(11) 2 2 ?
C14 Th1 C4 159.45(11) . 2 ?
C14 Th1 C4 109.82(10) 2 2 ?
C12 Th1 C4 144.92(10) . 2 ?
C12 Th1 C4 118.94(10) 2 2 ?
C13 Th1 C4 110.04(10) 2 2 ?
C13 Th1 C4 168.49(10) . 2 ?
C15 Th1 C4 122.48(11) . . ?
C15 Th1 C4 135.90(11) 2 . ?
C14 Th1 C4 109.82(10) . . ?
C14 Th1 C4 159.45(11) 2 . ?
C12 Th1 C4 118.94(10) . . ?
C12 Th1 C4 144.92(10) 2 . ?
C13 Th1 C4 168.49(10) 2 . ?
C13 Th1 C4 110.04(10) . . ?
C4 Th1 C4 62.73(13) 2 . ?
C15 Th1 C5 108.30(11) . 2 ?
C15 Th1 C5 140.79(11) 2 2 ?
C14 Th1 C5 131.62(11) . 2 ?
C14 Th1 C5 116.25(10) 2 2 ?
C12 Th1 C5 169.97(10) . 2 ?
C12 Th1 C5 98.34(10) 2 2 ?
C13 Th1 C5 102.01(10) 2 2 ?
C13 Th1 C5 159.95(11) . 2 ?
C4 Th1 C5 28.52(9) 2 2 ?
C4 Th1 C5 67.27(10) . 2 ?
C15 Th1 C5 140.79(11) . . ?
C15 Th1 C5 108.30(11) 2 . ?
C14 Th1 C5 116.25(10) . . ?
C14 Th1 C5 131.62(11) 2 . ?
C12 Th1 C5 98.34(10) . . ?
C12 Th1 C5 169.97(10) 2 . ?
C13 Th1 C5 159.95(11) 2 . ?
C13 Th1 C5 102.01(10) . . ?
C4 Th1 C5 67.27(10) 2 . ?
C4 Th1 C5 28.52(9) . . ?
C5 Th1 C5 84.41(14) 2 . ?
C15 Th1 C3 95.82(11) . . ?
C15 Th1 C3 132.09(11) 2 . ?
C14 Th1 C3 81.21(10) . . ?
C14 Th1 C3 159.54(10) 2 . ?
C12 Th1 C3 104.87(10) . . ?
C12 Th1 C3 122.95(11) 2 . ?
C13 Th1 C3 151.18(10) 2 . ?
C13 Th1 C3 86.38(10) . . ?
C4 Th1 C3 88.88(10) 2 . ?
C4 Th1 C3 28.74(9) . . ?
C5 Th1 C3 84.13(10) 2 . ?
C5 Th1 C3 47.51(9) . . ?
C15 Th1 C3 132.09(11) . 2 ?
C15 Th1 C3 95.82(11) 2 2 ?
C14 Th1 C3 159.54(10) . 2 ?
C14 Th1 C3 81.21(10) 2 2 ?
C12 Th1 C3 122.95(11) . 2 ?
C12 Th1 C3 104.87(10) 2 2 ?
C13 Th1 C3 86.38(10) 2 2 ?
C13 Th1 C3 151.19(10) . 2 ?
C4 Th1 C3 28.74(9) 2 2 ?
C4 Th1 C3 88.88(10) . 2 ?
C5 Th1 C3 47.51(9) 2 2 ?
C5 Th1 C3 84.13(10) . 2 ?
C3 Th1 C3 116.67(14) . 2 ?
C15 Th1 C2 95.05(11) . . ?
C15 Th1 C2 103.45(11) 2 . ?
C14 Th1 C2 70.02(10) . . ?
C14 Th1 C2 131.88(10) 2 . ?
C12 Th1 C2 76.96(10) . . ?
C12 Th1 C2 123.94(10) 2 . ?
C13 Th1 C2 141.53(10) 2 . ?
C13 Th1 C2 63.58(10) . . ?
C4 Th1 C2 108.42(10) 2 . ?
C4 Th1 C2 46.49(9) . . ?
C5 Th1 C2 111.37(10) 2 . ?
C5 Th1 C2 46.57(9) . . ?
C3 Th1 C2 28.64(9) . . ?
C3 Th1 C2 130.44(10) 2 . ?
C15 Th1 C2 103.45(11) . 2 ?
C15 Th1 C2 95.05(11) 2 2 ?
C14 Th1 C2 131.88(10) . 2 ?
C14 Th1 C2 70.02(10) 2 2 ?
C12 Th1 C2 123.94(10) . 2 ?
C12 Th1 C2 76.96(10) 2 2 ?
C13 Th1 C2 63.58(10) 2 2 ?
C13 Th1 C2 141.53(10) . 2 ?
C4 Th1 C2 46.49(9) 2 2 ?
C4 Th1 C2 108.42(10) . 2 ?
C5 Th1 C2 46.57(10) 2 2 ?
C5 Th1 C2 111.37(10) . 2 ?
C3 Th1 C2 130.44(10) . 2 ?
C3 Th1 C2 28.64(9) 2 2 ?
C2 Th1 C2 154.80(13) . 2 ?
C15 Th1 C1 90.50(11) . 2 ?
C15 Th1 C1 119.57(11) 2 2 ?
C14 Th1 C1 119.57(11) . 2 ?
C14 Th1 C1 90.96(11) 2 2 ?
C12 Th1 C1 145.10(10) . 2 ?
C12 Th1 C1 72.59(10) 2 2 ?
C13 Th1 C1 73.48(10) 2 2 ?
C13 Th1 C1 144.44(10) . 2 ?
C4 Th1 C1 47.06(9) 2 2 ?
C4 Th1 C1 95.62(10) . 2 ?
C5 Th1 C1 28.57(10) 2 2 ?
C5 Th1 C1 111.85(10) . 2 ?
C3 Th1 C1 108.33(10) . 2 ?
C3 Th1 C1 47.69(9) 2 2 ?
C2 Th1 C1 136.94(9) . 2 ?
C2 Th1 C1 28.40(9) 2 2 ?
C15 Th1 C1 119.57(11) . . ?
C15 Th1 C1 90.50(11) 2 . ?
C14 Th1 C1 90.96(11) . . ?
C14 Th1 C1 119.57(11) 2 . ?
C12 Th1 C1 72.59(10) . . ?
C12 Th1 C1 145.10(10) 2 . ?
C13 Th1 C1 144.44(10) 2 . ?
C13 Th1 C1 73.48(10) . . ?
C4 Th1 C1 95.61(10) 2 . ?
C4 Th1 C1 47.06(9) . . ?
C5 Th1 C1 111.85(10) 2 . ?
C5 Th1 C1 28.57(10) . . ?
C3 Th1 C1 47.69(9) . . ?
C3 Th1 C1 108.33(9) 2 . ?
C2 Th1 C1 28.40(9) . . ?
C2 Th1 C1 136.94(9) 2 . ?
C1 Th1 C1 140.05(14) 2 . ?
C6 Si1 C7 109.17(18) . . ?
C6 Si1 C1 106.20(17) . . ?
C7 Si1 C1 109.51(16) . . ?
C6 Si1 C8 106.27(18) . . ?
C7 Si1 C8 109.60(19) . . ?
C1 Si1 C8 115.84(16) . . ?
C10 Si2 C9 109.6(3) . . ?
C10 Si2 C11 107.0(2) . . ?
C9 Si2 C11 111.0(2) . . ?
C10 Si2 C3 112.36(18) . . ?
C9 Si2 C3 109.05(18) . . ?
C11 Si2 C3 107.88(16) . . ?
C5 C1 C2 105.7(3) . . ?
C5 C1 Si1 126.8(3) . . ?
C2 C1 Si1 124.2(3) . . ?
C5 C1 Th1 73.32(18) . . ?
C2 C1 Th1 75.01(18) . . ?
Si1 C1 Th1 132.78(16) . . ?
C1 C2 C3 110.3(3) . . ?
C1 C2 Th1 76.59(19) . . ?
C3 C2 Th1 74.82(19) . . ?
C4 C3 C2 105.6(3) . . ?
C4 C3 Si2 126.5(3) . . ?
C2 C3 Si2 126.8(3) . . ?
C4 C3 Th1 74.84(19) . . ?
C2 C3 Th1 76.54(19) . . ?
Si2 C3 Th1 123.12(15) . . ?
C5 C4 C3 109.4(3) . . ?
C5 C4 Th1 75.80(19) . . ?
C3 C4 Th1 76.43(19) . . ?
C4 C5 C1 108.9(3) . . ?
C4 C5 Th1 75.68(19) . . ?
C1 C5 Th1 78.10(19) . . ?
C13 C12 C15 135.3(4) . 2 ?
C13 C12 Th1 76.7(2) . . ?
C15 C12 Th1 72.3(2) 2 . ?
C14 C13 C12 136.6(4) . . ?
C14 C13 Th1 72.7(2) . . ?
C12 C13 Th1 74.6(2) . . ?
C13 C14 C15 134.0(4) . . ?
C13 C14 Th1 78.5(2) . . ?
C15 C14 Th1 73.9(2) . . ?
C12 C15 C14 132.8(4) 2 . ?
C12 C15 Th1 78.5(2) 2 . ?
C14 C15 Th1 76.4(2) . . ?

_refine_diff_density_max         1.912
_refine_diff_density_min         -3.390
_refine_diff_density_rms         0.136

_shelxl_version_number           2014-3

_database_code_depnum_ccdc_archive 'CCDC 1018014'
