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

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#                                CCDC 
# 
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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
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#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_1
_audit_creation_date             2014-10-08
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2013-4
_chemical_name_systematic        
;
chloro(eta-5-pentamethylcyclopentadienyl)
(eta-8-(bis{triisopropylsilyl}cyclooctatetraene))thorium(IV)
;
_chemical_name_common            complex_1_chloride
_chemical_formula_moiety         'C36 H63 Cl Si2 Th, C6 H12'
_chemical_formula_sum            'C42 H75 Cl Si2 Th'
_chemical_formula_weight         903.69
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.67790(10)
_cell_length_b                   12.8594(2)
_cell_length_c                   20.8423(4)
_cell_angle_alpha                92.8860(10)
_cell_angle_beta                 99.1770(10)
_cell_angle_gamma                109.519(2)
_cell_volume                     2150.66(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5394
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_exptl_absorpt_coefficient_mu    3.611
_exptl_absorpt_correction_T_max  0.9218
_exptl_absorpt_correction_T_min  0.8347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_unetI/netI     0.0745
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26588
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.062
_diffrn_reflns_theta_min         3.418
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enraf Nonius FR590'
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7789
_reflns_number_total             9259
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SHELXL-97 (Sheldrick, 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.958
_refine_diff_density_min         -1.071
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         9259
_refine_ls_number_restraints     543
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0393P)²+9.5726P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1055
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 Th1, C1, C2, C8, Si1, H2, C3, C7, H8, C9, C12, C15, C5, Cl1, C6, C4, C30, C29,
  C31, H3, H7, H9, C10, C11, H12, C13, C14, H15, C16, C17, H14A, H5, H6, Si2,
 C35, C28, C34, C27, C36, H10A, H10B, H10C, H11A, H11B, H11C, H13A, H13B, H13C,
 H14B, H14C, H16A, H16B, H16C, H17A, H17B, H17C, C18, C21, C24, H35A, H35B,
 H35C, C33, H34A, H34B, H34C, C32, H36A, H36B, H36C, H18, C19, C20, H21, C22,
 C23, H24, C25, C26, H33A, H33B, H33C, H32A, H32B, H32C, H19A, H19B, H19C, H20A,
  H20B, H20C, H22A, H22B, H22C, H23A, H23B, H23C, H25A, H25B, H25C, H26A, H26B,
 H26C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C50, C54, C55, C57, C53, C55, C56, C52
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(H54C)=Sof(H54D)=Sof(H56C)=Sof(H56D)=Sof(C57)=Sof(H57A)=Sof(H57B)=1-FVAR(1)
 Sof(H54A)=Sof(H54B)=Sof(H56A)=Sof(H56B)=Sof(C55)=Sof(H55A)=Sof(H55B)=FVAR(1)
 Sof(H50C)=Sof(H50D)=Sof(H52C)=Sof(H52D)=Sof(C51)=Sof(H51A)=Sof(H51B)=1-FVAR(2)
 Sof(H50A)=Sof(H50B)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H52A)=Sof(H52B)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C9(H9), C12(H12), C15(H15), C18(H18), C21(H21), C24(H24)
4.b Secondary CH2 refined with riding coordinates:
 C54(H54A,H54B), C54(H54C,H54D), C56(H56A,H56B), C56(H56C,H56D), C50(H50A,
 H50B), C50(H50C,H50D), C53(H53A,H53B), C55(H55A,H55B), C52(H52A,H52B),
 C52(H52C,H52D), C57(H57A,H57B), C51(H51A,H51B)
4.c Me refined with riding coordinates:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,
 H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C),
 C26(H26A,H26B,H26C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C)
4.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1915(7) 0.2421(5) 0.1921(3) 0.0215(12) Uani 1 1 d . . . . .
C2 C 0.2323(7) 0.1444(5) 0.1938(3) 0.0216(12) Uani 1 1 d . . . . .
H2 H 0.3030 0.1424 0.1636 0.026 Uiso 1 1 calc R . . . .
C3 C 0.1979(7) 0.0491(5) 0.2274(3) 0.0204(12) Uani 1 1 d . . . . .
H3 H 0.2541 0.0022 0.2140 0.024 Uiso 1 1 calc R . . . .
C4 C 0.1041(7) 0.0027(5) 0.2753(3) 0.0204(11) Uani 1 1 d . . . . .
C5 C -0.0100(7) 0.0398(5) 0.3038(3) 0.0218(12) Uani 1 1 d . . . . .
H5 H -0.0541 -0.0054 0.3358 0.026 Uiso 1 1 calc R . . . .
C6 C -0.0737(7) 0.1271(5) 0.2963(3) 0.0206(12) Uani 1 1 d . . . . .
H6 H -0.1627 0.1192 0.3190 0.025 Uiso 1 1 calc R . . . .
C7 C -0.0377(7) 0.2226(5) 0.2634(3) 0.0214(12) Uani 1 1 d . . . . .
H7 H -0.1082 0.2635 0.2698 0.026 Uiso 1 1 calc R . . . .
C8 C 0.0762(7) 0.2733(5) 0.2233(3) 0.0213(12) Uani 1 1 d . . . . .
H8 H 0.0761 0.3453 0.2152 0.026 Uiso 1 1 calc R . . . .
C9 C 0.3005(15) 0.4840(8) 0.1569(6) 0.080(3) Uani 1 1 d . . . . .
H9 H 0.1886 0.4802 0.1654 0.096 Uiso 1 1 calc R . . . .
C10 C 0.433(2) 0.5275(11) 0.2274(7) 0.133(5) Uani 1 1 d . . . . .
H10A H 0.4004 0.4737 0.2588 0.200 Uiso 1 1 calc R . . . .
H10B H 0.4331 0.5997 0.2446 0.200 Uiso 1 1 calc R . . . .
H10C H 0.5455 0.5348 0.2205 0.200 Uiso 1 1 calc R . . . .
C11 C 0.343(2) 0.5629(9) 0.1041(7) 0.127(5) Uani 1 1 d . . . . .
H11A H 0.2617 0.5318 0.0634 0.190 Uiso 1 1 calc R . . . .
H11B H 0.4547 0.5717 0.0963 0.190 Uiso 1 1 calc R . . . .
H11C H 0.3391 0.6354 0.1189 0.190 Uiso 1 1 calc R . . . .
C12 C 0.1272(11) 0.2906(8) 0.0512(4) 0.063(2) Uani 1 1 d . . . . .
H12 H 0.1783 0.3363 0.0175 0.075 Uiso 1 1 calc R . . . .
C13 C -0.0332(14) 0.3192(14) 0.0587(6) 0.112(5) Uani 1 1 d . . . . .
H13A H -0.0008 0.3983 0.0736 0.168 Uiso 1 1 calc R . . . .
H13B H -0.0888 0.2750 0.0908 0.168 Uiso 1 1 calc R . . . .
H13C H -0.1094 0.3018 0.0164 0.168 Uiso 1 1 calc R . . . .
C14 C 0.0957(11) 0.1667(8) 0.0269(4) 0.058(2) Uani 1 1 d . . . . .
H14A H 0.2018 0.1578 0.0232 0.087 Uiso 1 1 calc R . . . .
H14B H 0.0215 0.1462 -0.0159 0.087 Uiso 1 1 calc R . . . .
H14C H 0.0439 0.1185 0.0582 0.087 Uiso 1 1 calc R . . . .
C15 C 0.4860(11) 0.3250(8) 0.1143(5) 0.060(2) Uani 1 1 d . . . . .
H15 H 0.4622 0.2435 0.1054 0.071 Uiso 1 1 calc R . . . .
C16 C 0.5325(15) 0.3735(10) 0.0506(6) 0.090(4) Uani 1 1 d . . . . .
H16A H 0.4347 0.3462 0.0154 0.134 Uiso 1 1 calc R . . . .
H16B H 0.6217 0.3503 0.0386 0.134 Uiso 1 1 calc R . . . .
H16C H 0.5706 0.4547 0.0577 0.134 Uiso 1 1 calc R . . . .
C17 C 0.6335(11) 0.3649(10) 0.1690(5) 0.078(3) Uani 1 1 d . . . . .
H17A H 0.6020 0.3327 0.2087 0.117 Uiso 1 1 calc R . . . .
H17B H 0.6720 0.4460 0.1770 0.117 Uiso 1 1 calc R . . . .
H17C H 0.7232 0.3419 0.1573 0.117 Uiso 1 1 calc R . . . .
C18 C 0.0893(10) -0.2236(6) 0.2152(4) 0.0385(16) Uani 1 1 d . . . . .
H18 H 0.1908 -0.1897 0.1960 0.046 Uiso 1 1 calc R . . . .
C19 C -0.0585(12) -0.2240(7) 0.1639(4) 0.056(2) Uani 1 1 d . . . . .
H19A H -0.0515 -0.1474 0.1585 0.084 Uiso 1 1 calc R . . . .
H19B H -0.1626 -0.2636 0.1784 0.084 Uiso 1 1 calc R . . . .
H19C H -0.0560 -0.2613 0.1221 0.084 Uiso 1 1 calc R . . . .
C20 C 0.0795(14) -0.3422(7) 0.2243(4) 0.065(3) Uani 1 1 d . . . . .
H20A H 0.1748 -0.3412 0.2570 0.098 Uiso 1 1 calc R . . . .
H20B H 0.0813 -0.3801 0.1826 0.098 Uiso 1 1 calc R . . . .
H20C H -0.0240 -0.3817 0.2392 0.098 Uiso 1 1 calc R . . . .
C21 C 0.3382(8) -0.1191(6) 0.3438(4) 0.0356(15) Uani 1 1 d . . . . .
H21 H 0.3321 -0.1941 0.3565 0.043 Uiso 1 1 calc R . . . .
C22 C 0.4811(9) -0.0816(8) 0.3057(4) 0.054(2) Uani 1 1 d . . . . .
H22A H 0.4540 -0.1319 0.2654 0.081 Uiso 1 1 calc R . . . .
H22B H 0.5836 -0.0830 0.3327 0.081 Uiso 1 1 calc R . . . .
H22C H 0.4968 -0.0059 0.2948 0.081 Uiso 1 1 calc R . . . .
C23 C 0.3778(10) -0.0437(7) 0.4069(4) 0.0473(19) Uani 1 1 d . . . . .
H23A H 0.2858 -0.0692 0.4308 0.071 Uiso 1 1 calc R . . . .
H23B H 0.3932 0.0324 0.3970 0.071 Uiso 1 1 calc R . . . .
H23C H 0.4802 -0.0454 0.4339 0.071 Uiso 1 1 calc R . . . .
C24 C -0.0325(8) -0.2018(6) 0.3499(3) 0.0311(14) Uani 1 1 d . . . . .
H24 H -0.0221 -0.1418 0.3845 0.037 Uiso 1 1 calc R . . . .
C25 C 0.0031(10) -0.2947(6) 0.3857(4) 0.0458(19) Uani 1 1 d . . . . .
H25A H 0.1193 -0.2682 0.4086 0.069 Uiso 1 1 calc R . . . .
H25B H -0.0165 -0.3588 0.3540 0.069 Uiso 1 1 calc R . . . .
H25C H -0.0707 -0.3165 0.4175 0.069 Uiso 1 1 calc R . . . .
C26 C -0.2143(9) -0.2427(7) 0.3135(4) 0.0458(19) Uani 1 1 d . . . . .
H26A H -0.2362 -0.1830 0.2906 0.069 Uiso 1 1 calc R . . . .
H26B H -0.2888 -0.2645 0.3450 0.069 Uiso 1 1 calc R . . . .
H26C H -0.2338 -0.3068 0.2818 0.069 Uiso 1 1 calc R . . . .
C27 C 0.1583(8) 0.3117(7) 0.4253(3) 0.0376(15) Uani 1 1 d . . . . .
C28 C 0.2465(8) 0.2459(6) 0.4549(3) 0.0308(14) Uani 1 1 d . . . . .
C29 C 0.4144(8) 0.2979(5) 0.4522(3) 0.0263(13) Uani 1 1 d . . . . .
C30 C 0.4325(9) 0.3953(6) 0.4203(3) 0.0321(14) Uani 1 1 d . . . . .
C31 C 0.2717(9) 0.4029(6) 0.4035(3) 0.0378(15) Uani 1 1 d . . . . .
C32 C -0.0196(10) 0.2994(10) 0.4282(4) 0.074(3) Uani 1 1 d . . . . .
H32A H -0.0733 0.2295 0.4454 0.111 Uiso 1 1 calc R . . . .
H32B H -0.0797 0.2991 0.3841 0.111 Uiso 1 1 calc R . . . .
H32C H -0.0213 0.3616 0.4568 0.111 Uiso 1 1 calc R . . . .
C33 C 0.1750(11) 0.1446(7) 0.4885(4) 0.052(2) Uani 1 1 d . . . . .
H33A H 0.0540 0.1253 0.4829 0.078 Uiso 1 1 calc R . . . .
H33B H 0.2240 0.1601 0.5352 0.078 Uiso 1 1 calc R . . . .
H33C H 0.2003 0.0824 0.4693 0.078 Uiso 1 1 calc R . . . .
C34 C 0.5549(9) 0.2652(7) 0.4853(3) 0.0442(19) Uani 1 1 d . . . . .
H34A H 0.6602 0.3149 0.4760 0.066 Uiso 1 1 calc R . . . .
H34B H 0.5379 0.1886 0.4690 0.066 Uiso 1 1 calc R . . . .
H34C H 0.5586 0.2707 0.5326 0.066 Uiso 1 1 calc R . . . .
C35 C 0.5950(10) 0.4810(7) 0.4129(4) 0.056(2) Uani 1 1 d . . . . .
H35A H 0.5728 0.5395 0.3889 0.084 Uiso 1 1 calc R . . . .
H35B H 0.6560 0.4457 0.3888 0.084 Uiso 1 1 calc R . . . .
H35C H 0.6619 0.5134 0.4563 0.084 Uiso 1 1 calc R . . . .
C36 C 0.2303(15) 0.4975(8) 0.3741(5) 0.077(3) Uani 1 1 d . . . . .
H36A H 0.3303 0.5501 0.3625 0.115 Uiso 1 1 calc R . . . .
H36B H 0.1896 0.5354 0.4059 0.115 Uiso 1 1 calc R . . . .
H36C H 0.1440 0.4683 0.3347 0.115 Uiso 1 1 calc R . . . .
Cl1 Cl 0.58037(19) 0.23503(16) 0.32335(9) 0.0381(4) Uani 1 1 d . . . . .
Si1 Si 0.2861(2) 0.33744(15) 0.13036(8) 0.0247(4) Uani 1 1 d . . . . .
Si2 Si 0.1235(2) -0.13548(14) 0.29580(8) 0.0236(4) Uani 1 1 d . . . . .
Th1 Th 0.26392(3) 0.22069(2) 0.32196(2) 0.01742(7) Uani 1 1 d . . . . .
C54 C 0.6151(11) 0.0613(8) 0.1449(5) 0.063(2) Uani 1 1 d . . . . .
H54A H 0.6570 0.1066 0.1880 0.076 Uiso 0.480(15) 1 calc R . P A 1
H54B H 0.6347 0.1110 0.1100 0.076 Uiso 0.480(15) 1 calc R . P A 1
H54C H 0.5447 0.0444 0.1786 0.076 Uiso 0.520(15) 1 calc R . P A 2
H54D H 0.7009 0.1358 0.1581 0.076 Uiso 0.520(15) 1 calc R . P A 2
C56 C 0.3809(14) -0.0479(10) 0.0749(5) 0.083(3) Uani 1 1 d . . . . .
H56A H 0.4154 0.0076 0.0440 0.100 Uiso 0.480(15) 1 calc R . P A 1
H56B H 0.2579 -0.0803 0.0671 0.100 Uiso 0.480(15) 1 calc R . P A 1
H56C H 0.3231 -0.0560 0.1127 0.100 Uiso 0.520(15) 1 calc R . P A 2
H56D H 0.2988 -0.0543 0.0347 0.100 Uiso 0.520(15) 1 calc R . P A 2
C50 C 0.6934(16) -0.0204(11) 0.1394(6) 0.095(4) Uani 1 1 d . . . . .
H50A H 0.8147 0.0145 0.1557 0.114 Uiso 0.523(17) 1 calc R . P B 1
H50B H 0.6489 -0.0801 0.1667 0.114 Uiso 0.523(17) 1 calc R . P B 1
H50C H 0.7757 -0.0158 0.1792 0.114 Uiso 0.477(17) 1 calc R . P B 2
H50D H 0.7471 -0.0148 0.1006 0.114 Uiso 0.477(17) 1 calc R . P B 2
C53 C 0.666(3) -0.0627(15) 0.0785(9) 0.065(5) Uani 0.523(17) 1 d . . P B 1
H53A H 0.7280 -0.1137 0.0727 0.078 Uiso 0.523(17) 1 calc R . P B 1
H53B H 0.6922 -0.0048 0.0484 0.078 Uiso 0.523(17) 1 calc R . P B 1
C55 C 0.4444(19) -0.0030(17) 0.1377(8) 0.053(5) Uani 0.480(15) 1 d . . P A 1
H55A H 0.4307 -0.0629 0.1666 0.064 Uiso 0.480(15) 1 calc R . P A 1
H55B H 0.3828 0.0444 0.1510 0.064 Uiso 0.480(15) 1 calc R . P A 1
C52 C 0.4546(19) -0.1326(11) 0.0700(7) 0.115(4) Uani 1 1 d . . . . .
H52A H 0.4100 -0.1783 0.0271 0.138 Uiso 0.523(17) 1 calc R . P B 1
H52B H 0.4309 -0.1818 0.1050 0.138 Uiso 0.523(17) 1 calc R . P B 1
H52C H 0.3686 -0.2058 0.0532 0.138 Uiso 0.477(17) 1 calc R . P B 2
H52D H 0.5375 -0.1140 0.0409 0.138 Uiso 0.477(17) 1 calc R . P B 2
C57 C 0.5159(16) 0.0602(12) 0.0837(7) 0.038(3) Uani 0.520(15) 1 d . . P A 2
H57A H 0.5809 0.0667 0.0482 0.045 Uiso 0.520(15) 1 calc R . P A 2
H57B H 0.4715 0.1218 0.0844 0.045 Uiso 0.520(15) 1 calc R . P A 2
C51 C 0.527(3) -0.1325(12) 0.1313(8) 0.064(7) Uani 0.477(17) 1 d . . P B 2
H51A H 0.5569 -0.1998 0.1370 0.077 Uiso 0.477(17) 1 calc R . P B 2
H51B H 0.4552 -0.1266 0.1627 0.077 Uiso 0.477(17) 1 calc R . P B 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
C1 C2 1.415(8) . ?
C1 C8 1.427(8) . ?
C1 Si1 1.912(6) . ?
C1 Th1 2.728(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.411(8) . ?
C2 Th1 2.739(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.417(8) . ?
C3 Th1 2.728(6) . ?
C4 C5 1.427(8) . ?
C4 Si2 1.903(6) . ?
C4 Th1 2.725(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.412(8) . ?
C5 Th1 2.670(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.404(8) . ?
C6 Th1 2.719(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.410(8) . ?
C7 Th1 2.715(6) . ?
C8 H8 0.9500 . ?
C8 Th1 2.673(6) . ?
C9 H9 1.0000 . ?
C9 C10 1.658(18) . ?
C9 C11 1.540(14) . ?
C9 Si1 1.895(9) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 1.0000 . ?
C12 C13 1.582(14) . ?
C12 C14 1.567(13) . ?
C12 Si1 1.899(9) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.547(13) . ?
C15 C17 1.497(13) . ?
C15 Si1 1.875(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 1.0000 . ?
C18 C19 1.531(11) . ?
C18 C20 1.523(10) . ?
C18 Si2 1.902(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 1.0000 . ?
C21 C22 1.533(10) . ?
C21 C23 1.515(11) . ?
C21 Si2 1.908(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.531(9) . ?
C24 C26 1.537(9) . ?
C24 Si2 1.908(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.421(10) . ?
C27 C31 1.406(11) . ?
C27 C32 1.509(10) . ?
C27 Th1 2.818(6) . ?
C28 C29 1.397(9) . ?
C28 C33 1.505(10) . ?
C28 Th1 2.807(6) . ?
C29 C30 1.420(9) . ?
C29 C34 1.498(9) . ?
C29 Th1 2.791(6) . ?
C30 C31 1.421(10) . ?
C30 C35 1.508(10) . ?
C30 Th1 2.787(6) . ?
C31 C36 1.510(11) . ?
C31 Th1 2.800(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
Cl1 Th1 2.6854(15) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 H54C 0.9900 . ?
C54 H54D 0.9900 . ?
C54 C50 1.438(13) . ?
C54 C55 1.414(18) . ?
C54 C57 1.417(15) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 H56C 0.9900 . ?
C56 H56D 0.9900 . ?
C56 C55 1.353(18) . ?
C56 C52 1.443(16) . ?
C56 C57 1.469(17) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 H50C 0.9900 . ?
C50 H50D 0.9900 . ?
C50 C53 1.308(19) . ?
C50 C51 1.64(2) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C52 1.73(2) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 H52C 0.9900 . ?
C52 H52D 0.9900 . ?
C52 C51 1.331(19) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?

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
C2 C1 C8 129.9(6) . . ?
C2 C1 Si1 114.2(4) . . ?
C2 C1 Th1 75.4(3) . . ?
C8 C1 Si1 115.5(4) . . ?
C8 C1 Th1 72.6(3) . . ?
Si1 C1 Th1 138.3(3) . . ?
C1 C2 H2 110.9 . . ?
C1 C2 Th1 74.6(3) . . ?
C3 C2 C1 138.1(6) . . ?
C3 C2 H2 110.9 . . ?
C3 C2 Th1 74.6(3) . . ?
Th1 C2 H2 138.0 . . ?
C2 C3 H3 110.7 . . ?
C2 C3 C4 138.7(5) . . ?
C2 C3 Th1 75.5(3) . . ?
C4 C3 H3 110.7 . . ?
C4 C3 Th1 74.8(3) . . ?
Th1 C3 H3 136.6 . . ?
C3 C4 C5 129.0(5) . . ?
C3 C4 Si2 112.5(4) . . ?
C3 C4 Th1 75.0(3) . . ?
C5 C4 Si2 118.1(4) . . ?
C5 C4 Th1 72.5(3) . . ?
Si2 C4 Th1 136.5(3) . . ?
C4 C5 H5 112.0 . . ?
C4 C5 Th1 76.8(3) . . ?
C6 C5 C4 135.9(6) . . ?
C6 C5 H5 112.0 . . ?
C6 C5 Th1 76.7(3) . . ?
Th1 C5 H5 127.6 . . ?
C5 C6 H6 112.1 . . ?
C5 C6 Th1 72.9(3) . . ?
C7 C6 C5 135.7(5) . . ?
C7 C6 H6 112.1 . . ?
C7 C6 Th1 74.8(3) . . ?
Th1 C6 H6 137.4 . . ?
C6 C7 H7 111.9 . . ?
C6 C7 C8 136.3(5) . . ?
C6 C7 Th1 75.2(3) . . ?
C8 C7 H7 111.9 . . ?
C8 C7 Th1 73.2(3) . . ?
Th1 C7 H7 136.9 . . ?
C1 C8 H8 112.4 . . ?
C1 C8 Th1 76.8(3) . . ?
C7 C8 C1 135.2(6) . . ?
C7 C8 H8 112.4 . . ?
C7 C8 Th1 76.5(3) . . ?
Th1 C8 H8 127.3 . . ?
C10 C9 H9 107.3 . . ?
C10 C9 Si1 108.1(8) . . ?
C11 C9 H9 107.3 . . ?
C11 C9 C10 113.4(11) . . ?
C11 C9 Si1 113.0(7) . . ?
Si1 C9 H9 107.3 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 H12 106.6 . . ?
C13 C12 Si1 110.1(7) . . ?
C14 C12 H12 106.6 . . ?
C14 C12 C13 115.7(9) . . ?
C14 C12 Si1 110.7(6) . . ?
Si1 C12 H12 106.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 H15 105.1 . . ?
C16 C15 Si1 112.2(7) . . ?
C17 C15 H15 105.1 . . ?
C17 C15 C16 110.7(9) . . ?
C17 C15 Si1 117.5(7) . . ?
Si1 C15 H15 105.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 H18 106.1 . . ?
C19 C18 Si2 115.2(5) . . ?
C20 C18 H18 106.1 . . ?
C20 C18 C19 110.0(7) . . ?
C20 C18 Si2 112.8(5) . . ?
Si2 C18 H18 106.1 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 H21 106.5 . . ?
C22 C21 Si2 115.4(5) . . ?
C23 C21 H21 106.5 . . ?
C23 C21 C22 110.6(7) . . ?
C23 C21 Si2 110.8(5) . . ?
Si2 C21 H21 106.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 H24 106.3 . . ?
C25 C24 C26 109.9(6) . . ?
C25 C24 Si2 114.2(5) . . ?
C26 C24 H24 106.3 . . ?
C26 C24 Si2 113.3(5) . . ?
Si2 C24 H24 106.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 125.8(8) . . ?
C28 C27 Th1 74.9(4) . . ?
C31 C27 C28 108.6(6) . . ?
C31 C27 C32 124.6(8) . . ?
C31 C27 Th1 74.8(4) . . ?
C32 C27 Th1 125.4(5) . . ?
C27 C28 C33 126.2(7) . . ?
C27 C28 Th1 75.8(4) . . ?
C29 C28 C27 107.5(6) . . ?
C29 C28 C33 126.1(7) . . ?
C29 C28 Th1 74.9(3) . . ?
C33 C28 Th1 119.5(5) . . ?
C28 C29 C30 108.9(6) . . ?
C28 C29 C34 125.4(6) . . ?
C28 C29 Th1 76.2(4) . . ?
C30 C29 C34 125.2(6) . . ?
C30 C29 Th1 75.1(4) . . ?
C34 C29 Th1 121.4(4) . . ?
C29 C30 C31 107.4(6) . . ?
C29 C30 C35 125.9(7) . . ?
C29 C30 Th1 75.4(4) . . ?
C31 C30 C35 126.4(7) . . ?
C31 C30 Th1 75.8(4) . . ?
C35 C30 Th1 120.0(5) . . ?
C27 C31 C30 107.7(6) . . ?
C27 C31 C36 125.3(8) . . ?
C27 C31 Th1 76.3(4) . . ?
C30 C31 C36 126.7(8) . . ?
C30 C31 Th1 74.8(4) . . ?
C36 C31 Th1 120.0(5) . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C9 Si1 C1 108.9(4) . . ?
C9 Si1 C12 106.1(5) . . ?
C12 Si1 C1 105.7(3) . . ?
C15 Si1 C1 113.1(3) . . ?
C15 Si1 C9 114.4(5) . . ?
C15 Si1 C12 108.1(4) . . ?
C4 Si2 C21 112.5(3) . . ?
C4 Si2 C24 109.2(3) . . ?
C18 Si2 C4 107.2(3) . . ?
C18 Si2 C21 108.0(3) . . ?
C18 Si2 C24 113.4(3) . . ?
C24 Si2 C21 106.5(3) . . ?
C1 Th1 C2 30.00(17) . . ?
C1 Th1 C29 154.46(19) . . ?
C1 Th1 C30 125.34(19) . . ?
C1 Th1 C31 113.23(19) . . ?
C2 Th1 C29 158.74(18) . . ?
C2 Th1 C30 145.36(19) . . ?
C2 Th1 C31 142.9(2) . . ?
C3 Th1 C1 57.87(17) . . ?
C3 Th1 C2 29.92(17) . . ?
C3 Th1 C29 142.98(18) . . ?
C3 Th1 C30 161.92(19) . . ?
C3 Th1 C31 167.72(18) . . ?
C4 Th1 C1 80.65(18) . . ?
C4 Th1 C2 57.94(18) . . ?
C4 Th1 C3 30.13(17) . . ?
C4 Th1 C29 124.60(18) . . ?
C4 Th1 C30 154.01(19) . . ?
C4 Th1 C31 147.4(2) . . ?
C5 Th1 C1 88.16(18) . . ?
C5 Th1 C2 77.42(18) . . ?
C5 Th1 C3 56.80(17) . . ?
C5 Th1 C4 30.65(17) . . ?
C5 Th1 C6 30.35(17) . . ?
C5 Th1 C7 57.93(18) . . ?
C5 Th1 C8 79.96(18) . . ?
C5 Th1 C29 115.38(19) . . ?
C5 Th1 C30 136.60(19) . . ?
C5 Th1 C31 117.5(2) . . ?
C5 Th1 Cl1 128.89(13) . . ?
C6 Th1 C1 78.32(18) . . ?
C6 Th1 C2 83.17(17) . . ?
C6 Th1 C3 75.55(17) . . ?
C6 Th1 C4 57.81(17) . . ?
C6 Th1 C29 116.67(18) . . ?
C6 Th1 C30 122.15(19) . . ?
C6 Th1 C31 94.8(2) . . ?
C7 Th1 C1 57.59(17) . . ?
C7 Th1 C2 75.40(17) . . ?
C7 Th1 C3 83.35(17) . . ?
C7 Th1 C4 78.62(17) . . ?
C7 Th1 C6 29.95(18) . . ?
C7 Th1 C29 125.53(18) . . ?
C7 Th1 C30 113.76(19) . . ?
C7 Th1 C31 84.55(19) . . ?
C8 Th1 C1 30.61(17) . . ?
C8 Th1 C2 56.79(17) . . ?
C8 Th1 C3 77.64(18) . . ?
C8 Th1 C4 88.53(18) . . ?
C8 Th1 C6 57.92(18) . . ?
C8 Th1 C7 30.32(17) . . ?
C8 Th1 C29 139.18(18) . . ?
C8 Th1 C30 113.86(19) . . ?
C8 Th1 C31 90.82(19) . . ?
C8 Th1 Cl1 123.90(13) . . ?
C29 Th1 C31 48.35(19) . . ?
C30 Th1 C29 29.51(19) . . ?
C30 Th1 C31 29.5(2) . . ?
Cl1 Th1 C1 95.92(13) . . ?
Cl1 Th1 C2 81.38(12) . . ?
Cl1 Th1 C3 82.87(12) . . ?
Cl1 Th1 C4 99.83(12) . . ?
Cl1 Th1 C6 157.40(13) . . ?
Cl1 Th1 C7 153.48(13) . . ?
Cl1 Th1 C29 77.40(13) . . ?
Cl1 Th1 C30 79.10(15) . . ?
Cl1 Th1 C31 107.42(16) . . ?
H54A C54 H54B 109.0 . . ?
H54C C54 H54D 108.3 . . ?
C50 C54 H54A 111.0 . . ?
C50 C54 H54B 111.0 . . ?
C50 C54 H54C 109.8 . . ?
C50 C54 H54D 109.8 . . ?
C55 C54 H54A 111.0 . . ?
C55 C54 H54B 111.0 . . ?
C55 C54 C50 103.6(12) . . ?
C57 C54 H54C 109.8 . . ?
C57 C54 H54D 109.8 . . ?
C57 C54 C50 109.2(9) . . ?
H56A C56 H56B 109.3 . . ?
H56C C56 H56D 108.5 . . ?
C55 C56 H56A 111.5 . . ?
C55 C56 H56B 111.5 . . ?
C55 C56 C52 101.3(13) . . ?
C52 C56 H56A 111.5 . . ?
C52 C56 H56B 111.5 . . ?
C52 C56 H56C 110.2 . . ?
C52 C56 H56D 110.2 . . ?
C52 C56 C57 107.5(11) . . ?
C57 C56 H56C 110.2 . . ?
C57 C56 H56D 110.2 . . ?
C54 C50 H50A 109.5 . . ?
C54 C50 H50B 109.5 . . ?
C54 C50 H50C 112.1 . . ?
C54 C50 H50D 112.1 . . ?
C54 C50 C51 98.5(11) . . ?
H50A C50 H50B 108.1 . . ?
H50C C50 H50D 109.7 . . ?
C53 C50 C54 110.5(12) . . ?
C53 C50 H50A 109.5 . . ?
C53 C50 H50B 109.5 . . ?
C51 C50 H50C 112.1 . . ?
C51 C50 H50D 112.1 . . ?
C50 C53 H53A 112.2 . . ?
C50 C53 H53B 112.2 . . ?
C50 C53 C52 97.7(14) . . ?
H53A C53 H53B 109.8 . . ?
C52 C53 H53A 112.2 . . ?
C52 C53 H53B 112.2 . . ?
C54 C55 H55A 109.6 . . ?
C54 C55 H55B 109.6 . . ?
C56 C55 C54 110.5(14) . . ?
C56 C55 H55A 109.6 . . ?
C56 C55 H55B 109.6 . . ?
H55A C55 H55B 108.1 . . ?
C56 C52 C53 105.8(11) . . ?
C56 C52 H52A 110.6 . . ?
C56 C52 H52B 110.6 . . ?
C56 C52 H52C 111.1 . . ?
C56 C52 H52D 111.1 . . ?
C53 C52 H52A 110.6 . . ?
C53 C52 H52B 110.6 . . ?
H52A C52 H52B 108.7 . . ?
H52C C52 H52D 109.0 . . ?
C51 C52 C56 103.5(13) . . ?
C51 C52 H52C 111.1 . . ?
C51 C52 H52D 111.1 . . ?
C54 C57 C56 104.0(12) . . ?
C54 C57 H57A 111.0 . . ?
C54 C57 H57B 111.0 . . ?
C56 C57 H57A 111.0 . . ?
C56 C57 H57B 111.0 . . ?
H57A C57 H57B 109.0 . . ?
C50 C51 H51A 111.6 . . ?
C50 C51 H51B 111.6 . . ?
C52 C51 C50 101.0(14) . . ?
C52 C51 H51A 111.6 . . ?
C52 C51 H51B 111.6 . . ?
H51A C51 H51B 109.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 1.2(13) . . . . ?
C1 C2 C3 Th1 -44.0(7) . . . . ?
C2 C1 C8 C7 -2.1(12) . . . . ?
C2 C1 C8 Th1 52.7(6) . . . . ?
C2 C3 C4 C5 6.5(12) . . . . ?
C2 C3 C4 Si2 -179.9(6) . . . . ?
C2 C3 C4 Th1 -45.4(7) . . . . ?
C3 C4 C5 C6 1.6(11) . . . . ?
C3 C4 C5 Th1 -52.9(6) . . . . ?
C4 C5 C6 C7 -9.5(12) . . . . ?
C4 C5 C6 Th1 -54.5(7) . . . . ?
C5 C6 C7 C8 0.4(12) . . . . ?
C5 C6 C7 Th1 -44.5(7) . . . . ?
C6 C7 C8 C1 9.5(12) . . . . ?
C6 C7 C8 Th1 -45.5(7) . . . . ?
C8 C1 C2 C3 -7.6(12) . . . . ?
C8 C1 C2 Th1 -51.6(6) . . . . ?
C10 C9 Si1 C1 64.8(8) . . . . ?
C10 C9 Si1 C12 178.1(8) . . . . ?
C10 C9 Si1 C15 -62.7(9) . . . . ?
C11 C9 Si1 C1 -168.8(9) . . . . ?
C11 C9 Si1 C12 -55.5(11) . . . . ?
C11 C9 Si1 C15 63.6(11) . . . . ?
C13 C12 Si1 C1 68.6(8) . . . . ?
C13 C12 Si1 C9 -46.9(9) . . . . ?
C13 C12 Si1 C15 -170.1(8) . . . . ?
C14 C12 Si1 C1 -60.6(7) . . . . ?
C14 C12 Si1 C9 -176.1(6) . . . . ?
C14 C12 Si1 C15 60.7(7) . . . . ?
C16 C15 Si1 C1 162.7(7) . . . . ?
C16 C15 Si1 C9 -72.0(9) . . . . ?
C16 C15 Si1 C12 46.0(9) . . . . ?
C17 C15 Si1 C1 -67.4(8) . . . . ?
C17 C15 Si1 C9 58.0(9) . . . . ?
C17 C15 Si1 C12 176.0(8) . . . . ?
C27 C28 C29 C30 -0.8(7) . . . . ?
C27 C28 C29 C34 171.6(6) . . . . ?
C27 C28 C29 Th1 -69.5(4) . . . . ?
C28 C27 C31 C30 -0.9(7) . . . . ?
C28 C27 C31 C36 -175.0(7) . . . . ?
C28 C27 C31 Th1 67.9(5) . . . . ?
C28 C29 C30 C31 0.3(7) . . . . ?
C28 C29 C30 C35 173.9(6) . . . . ?
C28 C29 C30 Th1 -69.4(4) . . . . ?
C29 C30 C31 C27 0.4(7) . . . . ?
C29 C30 C31 C36 174.3(7) . . . . ?
C29 C30 C31 Th1 -69.4(4) . . . . ?
C31 C27 C28 C29 1.1(7) . . . . ?
C31 C27 C28 C33 175.8(6) . . . . ?
C31 C27 C28 Th1 -67.8(5) . . . . ?
C32 C27 C28 C29 -168.1(7) . . . . ?
C32 C27 C28 C33 6.7(11) . . . . ?
C32 C27 C28 Th1 123.1(7) . . . . ?
C32 C27 C31 C30 168.4(6) . . . . ?
C32 C27 C31 C36 -5.6(11) . . . . ?
C32 C27 C31 Th1 -122.8(7) . . . . ?
C33 C28 C29 C30 -175.6(6) . . . . ?
C33 C28 C29 C34 -3.2(11) . . . . ?
C33 C28 C29 Th1 115.7(7) . . . . ?
C34 C29 C30 C31 -172.2(6) . . . . ?
C34 C29 C30 C35 1.5(11) . . . . ?
C34 C29 C30 Th1 118.2(6) . . . . ?
C35 C30 C31 C27 -173.2(6) . . . . ?
C35 C30 C31 C36 0.7(11) . . . . ?
C35 C30 C31 Th1 117.0(7) . . . . ?
Si1 C1 C2 C3 -179.2(6) . . . . ?
Si1 C1 C2 Th1 136.8(4) . . . . ?
Si1 C1 C8 C7 169.3(6) . . . . ?
Si1 C1 C8 Th1 -135.9(4) . . . . ?
Si2 C4 C5 C6 -171.6(6) . . . . ?
Si2 C4 C5 Th1 133.9(4) . . . . ?
Th1 C1 C2 C3 44.0(7) . . . . ?
Th1 C1 C8 C7 -54.8(7) . . . . ?
Th1 C2 C3 C4 45.2(7) . . . . ?
Th1 C3 C4 C5 51.9(6) . . . . ?
Th1 C3 C4 Si2 -134.5(3) . . . . ?
Th1 C4 C5 C6 54.5(7) . . . . ?
Th1 C5 C6 C7 45.0(7) . . . . ?
Th1 C6 C7 C8 44.9(7) . . . . ?
Th1 C7 C8 C1 54.9(7) . . . . ?
Th1 C27 C28 C29 68.9(4) . . . . ?
Th1 C27 C28 C33 -116.4(7) . . . . ?
Th1 C27 C31 C30 -68.8(4) . . . . ?
Th1 C27 C31 C36 117.2(7) . . . . ?
Th1 C28 C29 C30 68.7(4) . . . . ?
Th1 C28 C29 C34 -118.9(6) . . . . ?
Th1 C29 C30 C31 69.6(4) . . . . ?
Th1 C29 C30 C35 -116.7(7) . . . . ?
Th1 C30 C31 C27 69.8(5) . . . . ?
Th1 C30 C31 C36 -116.3(7) . . . . ?
C54 C50 C53 C52 -67.9(15) . . . . ?
C54 C50 C51 C52 74.5(15) . . . . ?
C56 C52 C51 C50 -76.4(16) . . . . ?
C50 C54 C55 C56 -72.4(17) . . . . ?
C50 C54 C57 C56 67.6(13) . . . . ?
C50 C53 C52 C56 66.3(15) . . . . ?
C50 C53 C52 C51 -33.0(13) . . . . ?
C53 C50 C51 C52 -34.6(15) . . . . ?
C53 C52 C51 C50 25.9(11) . . . . ?
C55 C54 C50 C53 74.7(17) . . . . ?
C55 C54 C50 C51 -2.0(13) . . . . ?
C55 C54 C57 C56 -28.7(11) . . . . ?
C55 C56 C52 C53 -65.8(15) . . . . ?
C55 C56 C52 C51 8.1(18) . . . . ?
C55 C56 C57 C54 30.1(11) . . . . ?
C52 C56 C55 C54 72.8(17) . . . . ?
C52 C56 C57 C54 -64.4(13) . . . . ?
C57 C54 C50 C53 7.1(18) . . . . ?
C57 C54 C50 C51 -69.6(13) . . . . ?
C57 C54 C55 C56 32.7(13) . . . . ?
C57 C56 C55 C54 -31.4(13) . . . . ?
C57 C56 C52 C53 1.1(14) . . . . ?
C57 C56 C52 C51 75.0(16) . . . . ?
C51 C50 C53 C52 25.6(10) . . . . ?
# start Validation Reply Form

_vrf_PLAT411_1                   
;
PROBLEM: Short Inter H...H Contact H2 .. H55B .. 1.66 Ang. 
RESPONSE: disordered solvent molecule, could not be sufficiently
modelled, so hydrogen atom appears close to one COT ring/Cp*-CH3 proton
;

_vrf_PLAT220_1                   
;
PROBLEM: Large Non-Solvent C Ueq(max)/Ueq(min) Range 6.5 Ratio 
RESPONSE: highly disordered solvent molecule, could not be sufficiently
modelled
;

_vrf_PLAT222_1                   
;
PROBLEM: Large Non-Solvent H Uiso(max)/Uiso(min) .. 8.3 Ratio 
RESPONSE: highly disordered solvent molecule, could not be sufficiently
modelled
;
_database_code_depnum_ccdc_archive 'CCDC 1008139'
#######################################################################
#
#                 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_2

_audit_creation_date             2011-05-20T12:27:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
iodo(eta-5-pentamethylcyclopentadienyl)
(eta-8-(bis{triisopropylsilyl}cyclooctatetraene))thorium(IV)
;
_chemical_name_common            complex_2_iodide
_chemical_formula_moiety         'C36 H63 I Si2 Th'
_chemical_formula_sum            'C36 H63 I Si2 Th'
_chemical_formula_weight         910.98
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7050(4)
_cell_length_b                   12.5835(6)
_cell_length_c                   18.1400(8)
_cell_angle_alpha                89.126(2)
_cell_angle_beta                 83.109(2)
_cell_angle_gamma                71.906(3)
_cell_volume                     1874.63(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    8100
_cell_measurement_theta_min      2.910
_cell_measurement_theta_max      27.485

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       Plate
_exptl_crystal_colour            Brown
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             900

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'
_exptl_absorpt_correction_T_min  0.4976
_exptl_absorpt_correction_T_max  0.7456

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.0785806
_diffrn_orient_matrix_UB_21      -0.0538720
_diffrn_orient_matrix_UB_31      0.0758051
_diffrn_orient_matrix_UB_12      0.0695818
_diffrn_orient_matrix_UB_22      0.0176492
_diffrn_orient_matrix_UB_32      0.0429001
_diffrn_orient_matrix_UB_13      -0.0169971
_diffrn_orient_matrix_UB_23      0.0521695
_diffrn_orient_matrix_UB_33      0.0086349
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  
'Bruker-Nonius Roper CCD camera on κ-goniostat'
_diffrn_measurement_method       "φ & ω scans'"
_diffrn_detector_area_resol_mean 9.091
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.058
_diffrn_reflns_number            35631
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.15
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_reflns_number_total             8609
_reflns_number_gt                7366
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0445P)²+9.5364P] 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_number_reflns         8609
_refine_ls_number_parameters     366
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.1026
_refine_ls_wR_factor_gt          0.0975
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.549
_refine_diff_density_min         -2.509
_refine_diff_density_rms         0.194

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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 -7.24 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Th Th 0.01691(2) 0.710590(17) 0.207613(11) 0.01436(7) Uani 1 1 d . . .
I I 0.31421(5) 0.79157(4) 0.15449(3) 0.03206(12) Uani 1 1 d . . .
Si1 Si 0.19289(19) 0.68118(14) 0.42276(8) 0.0170(3) Uani 1 1 d . . .
Si2 Si -0.3142(2) 1.05582(14) 0.19658(9) 0.0174(3) Uani 1 1 d . . .
C1 C 0.0340(6) 0.7335(5) 0.3557(3) 0.0162(11) Uani 1 1 d . . .
C2 C 0.0190(7) 0.8401(5) 0.3260(3) 0.0175(12) Uani 1 1 d . . .
H2 H 0.0967 0.8706 0.3422 0.021 Uiso 1 1 calc R . .
C3 C -0.0804(7) 0.9139(5) 0.2788(3) 0.0181(12) Uani 1 1 d . . .
H3 H -0.054 0.9817 0.2739 0.022 Uiso 1 1 calc R . .
C4 C -0.2088(7) 0.9156(5) 0.2364(3) 0.0157(11) Uani 1 1 d . . .
C5 C -0.2946(7) 0.8363(5) 0.2309(3) 0.0164(11) Uani 1 1 d . . .
H5 H -0.3694 0.8565 0.1952 0.02 Uiso 1 1 calc R . .
C6 C -0.2948(7) 0.7357(5) 0.2657(3) 0.0178(12) Uani 1 1 d . . .
H6 H -0.3812 0.7105 0.2538 0.021 Uiso 1 1 calc R . .
C7 C -0.1978(7) 0.6632(5) 0.3139(3) 0.0179(12) Uani 1 1 d . . .
H7 H -0.2352 0.6011 0.3261 0.022 Uiso 1 1 calc R . .
C8 C -0.0586(7) 0.6589(5) 0.3489(3) 0.0190(12) Uani 1 1 d . . .
H8 H -0.0174 0.5905 0.3735 0.023 Uiso 1 1 calc R . .
C9 C 0.3138(7) 0.7838(5) 0.4274(3) 0.0227(13) Uani 1 1 d . . .
H9 H 0.3448 0.8018 0.3749 0.027 Uiso 1 1 calc R . .
C10 C 0.2201(8) 0.8952(6) 0.4674(4) 0.0311(15) Uani 1 1 d . . .
H10A H 0.1178 0.9286 0.4464 0.047 Uiso 1 1 calc R . .
H10B H 0.2861 0.946 0.4612 0.047 Uiso 1 1 calc R . .
H10C H 0.1965 0.8825 0.5204 0.047 Uiso 1 1 calc R . .
C11 C 0.4739(8) 0.7334(6) 0.4614(4) 0.0319(16) Uani 1 1 d . . .
H11A H 0.5358 0.662 0.4362 0.048 Uiso 1 1 calc R . .
H11B H 0.4494 0.7211 0.5144 0.048 Uiso 1 1 calc R . .
H11C H 0.5384 0.7851 0.4553 0.048 Uiso 1 1 calc R . .
C12 C 0.3453(7) 0.5388(5) 0.3933(3) 0.0201(12) Uani 1 1 d . . .
H12 H 0.4346 0.5262 0.4255 0.024 Uiso 1 1 calc R . .
C13 C 0.4243(9) 0.5391(6) 0.3134(4) 0.0332(16) Uani 1 1 d . . .
H13A H 0.4651 0.6034 0.307 0.05 Uiso 1 1 calc R . .
H13B H 0.3434 0.5442 0.2792 0.05 Uiso 1 1 calc R . .
H13C H 0.5149 0.4698 0.3028 0.05 Uiso 1 1 calc R . .
C14 C 0.2816(8) 0.4374(5) 0.4039(4) 0.0253(14) Uani 1 1 d . . .
H14A H 0.2323 0.437 0.4553 0.038 Uiso 1 1 calc R . .
H14B H 0.3722 0.3683 0.3928 0.038 Uiso 1 1 calc R . .
H14C H 0.1998 0.4425 0.3701 0.038 Uiso 1 1 calc R . .
C15 C 0.0738(7) 0.6627(5) 0.5147(3) 0.0231(13) Uani 1 1 d . . .
H15 H 0.0247 0.6029 0.5055 0.028 Uiso 1 1 calc R . .
C16 C -0.0693(8) 0.7669(6) 0.5413(4) 0.0315(15) Uani 1 1 d . . .
H16A H -0.137 0.7924 0.5011 0.047 Uiso 1 1 calc R . .
H16B H -0.0272 0.8264 0.5555 0.047 Uiso 1 1 calc R . .
H16C H -0.1349 0.7482 0.5843 0.047 Uiso 1 1 calc R . .
C17 C 0.1822(8) 0.6200(6) 0.5761(4) 0.0314(16) Uani 1 1 d . . .
H17A H 0.2721 0.5536 0.5579 0.047 Uiso 1 1 calc R . .
H17B H 0.1179 0.6006 0.6193 0.047 Uiso 1 1 calc R . .
H17C H 0.2262 0.6785 0.5906 0.047 Uiso 1 1 calc R . .
C18 C -0.1894(8) 1.1575(5) 0.1884(4) 0.0245(14) Uani 1 1 d . . .
H18 H -0.2502 1.2195 0.1577 0.029 Uiso 1 1 calc R . .
C19 C -0.1802(10) 1.2150(6) 0.2603(4) 0.0352(17) Uani 1 1 d . . .
H19A H -0.2895 1.244 0.2876 0.053 Uiso 1 1 calc R . .
H19B H -0.1362 1.277 0.2488 0.053 Uiso 1 1 calc R . .
H19C H -0.1091 1.1611 0.2908 0.053 Uiso 1 1 calc R . .
C20 C -0.0184(8) 1.1122(6) 0.1445(4) 0.0283(14) Uani 1 1 d . . .
H20A H -0.0258 1.0761 0.0982 0.042 Uiso 1 1 calc R . .
H20B H 0.0534 1.0576 0.1744 0.042 Uiso 1 1 calc R . .
H20C H 0.0257 1.1742 0.1331 0.042 Uiso 1 1 calc R . .
C21 C -0.3808(7) 1.0393(5) 0.1026(3) 0.0215(13) Uani 1 1 d . . .
H21 H -0.4521 0.9902 0.1095 0.026 Uiso 1 1 calc R . .
C22 C -0.2389(8) 0.9827(6) 0.0422(4) 0.0306(15) Uani 1 1 d . . .
H22A H -0.173 0.9112 0.0602 0.046 Uiso 1 1 calc R . .
H22B H -0.1709 1.0314 0.031 0.046 Uiso 1 1 calc R . .
H22C H -0.2827 0.9695 -0.0029 0.046 Uiso 1 1 calc R . .
C23 C -0.4819(9) 1.1504(6) 0.0735(4) 0.0355(17) Uani 1 1 d . . .
H23A H -0.5721 1.1874 0.1114 0.053 Uiso 1 1 calc R . .
H23B H -0.5254 1.1365 0.0285 0.053 Uiso 1 1 calc R . .
H23C H -0.4131 1.1984 0.0619 0.053 Uiso 1 1 calc R . .
C24 C -0.5019(8) 1.1179(5) 0.2659(4) 0.0257(14) Uani 1 1 d . . .
H24 H -0.537 1.2007 0.2595 0.031 Uiso 1 1 calc R . .
C25 C -0.6483(8) 1.0778(6) 0.2547(4) 0.0320(15) Uani 1 1 d . . .
H25A H -0.6734 1.0912 0.2035 0.048 Uiso 1 1 calc R . .
H25B H -0.7431 1.1191 0.2891 0.048 Uiso 1 1 calc R . .
H25C H -0.6213 0.9977 0.2644 0.048 Uiso 1 1 calc R . .
C26 C -0.4663(9) 1.0964(6) 0.3477(4) 0.0347(16) Uani 1 1 d . . .
H26A H -0.3736 1.1214 0.356 0.052 Uiso 1 1 calc R . .
H26B H -0.4405 1.0163 0.3573 0.052 Uiso 1 1 calc R . .
H26C H -0.5624 1.1381 0.3813 0.052 Uiso 1 1 calc R . .
C27 C -0.0632(7) 0.5345(5) 0.1429(3) 0.0206(12) Uani 1 1 d . . .
C28 C 0.0991(7) 0.4862(5) 0.1601(3) 0.0213(13) Uani 1 1 d . . .
C29 C 0.2010(7) 0.5333(5) 0.1121(3) 0.0224(13) Uani 1 1 d . . .
C30 C 0.1010(8) 0.6122(5) 0.0663(3) 0.0228(13) Uani 1 1 d . . .
C31 C -0.0624(8) 0.6116(6) 0.0853(3) 0.0249(14) Uani 1 1 d . . .
C32 C -0.2057(8) 0.4956(6) 0.1730(4) 0.0334(16) Uani 1 1 d . . .
H32A H -0.3072 0.5507 0.1618 0.05 Uiso 1 1 calc R . .
H32B H -0.2079 0.4875 0.2269 0.05 Uiso 1 1 calc R . .
H32C H -0.1945 0.4234 0.1497 0.05 Uiso 1 1 calc R . .
C33 C 0.1532(9) 0.3916(5) 0.2124(4) 0.0292(15) Uani 1 1 d . . .
H33A H 0.076 0.4053 0.2579 0.044 Uiso 1 1 calc R . .
H33B H 0.2617 0.3865 0.2249 0.044 Uiso 1 1 calc R . .
H33C H 0.1571 0.3213 0.1886 0.044 Uiso 1 1 calc R . .
C34 C 0.3848(7) 0.4924(6) 0.1035(4) 0.0268(14) Uani 1 1 d . . .
H34A H 0.4221 0.4699 0.152 0.04 Uiso 1 1 calc R . .
H34B H 0.4267 0.5525 0.0844 0.04 Uiso 1 1 calc R . .
H34C H 0.4248 0.4281 0.0688 0.04 Uiso 1 1 calc R . .
C35 C 0.1568(10) 0.6748(7) 0.0034(4) 0.0388(18) Uani 1 1 d . . .
H35A H 0.1073 0.6651 -0.0407 0.058 Uiso 1 1 calc R . .
H35B H 0.2757 0.6458 -0.0074 0.058 Uiso 1 1 calc R . .
H35C H 0.1242 0.7544 0.0171 0.058 Uiso 1 1 calc R . .
C36 C -0.2049(9) 0.6719(6) 0.0454(4) 0.0329(16) Uani 1 1 d . . .
H36A H -0.2153 0.6229 0.0061 0.049 Uiso 1 1 calc R . .
H36B H -0.1878 0.7396 0.0234 0.049 Uiso 1 1 calc R . .
H36C H -0.3045 0.6926 0.0806 0.049 Uiso 1 1 calc R . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Th C5 2.667(6) . ?
Th C8 2.689(5) . ?
Th C7 2.712(5) . ?
Th C6 2.714(6) . ?
Th C2 2.721(6) . ?
Th C3 2.724(6) . ?
Th C4 2.727(5) . ?
Th C1 2.733(5) . ?
Th C30 2.779(6) . ?
Th C29 2.789(6) . ?
Th C28 2.810(6) . ?
Th C31 2.817(6) . ?
Si1 C15 1.906(6) . ?
Si1 C12 1.907(6) . ?
Si1 C1 1.908(6) . ?
Si1 C9 1.911(6) . ?
Si2 C4 1.895(6) . ?
Si2 C24 1.899(7) . ?
Si2 C21 1.900(6) . ?
Si2 C18 1.913(6) . ?
C1 C2 1.411(8) . ?
C1 C8 1.430(8) . ?
C2 C3 1.414(8) . ?
C2 H2 0.95 . ?
C3 C4 1.426(8) . ?
C3 H3 0.95 . ?
C4 C5 1.431(8) . ?
C5 C6 1.407(8) . ?
C5 H5 0.95 . ?
C6 C7 1.408(8) . ?
C6 H6 0.95 . ?
C7 C8 1.420(8) . ?
C7 H7 0.95 . ?
C8 H8 0.95 . ?
C9 C10 1.529(9) . ?
C9 C11 1.540(8) . ?
C9 H9 1 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 C13 1.529(9) . ?
C12 C14 1.542(9) . ?
C12 H12 1 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 C17 1.530(8) . ?
C15 C16 1.537(9) . ?
C15 H15 1 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 C19 1.524(9) . ?
C18 C20 1.541(9) . ?
C18 H18 1 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 C23 1.527(9) . ?
C21 C22 1.545(9) . ?
C21 H21 1 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 C25 1.544(9) . ?
C24 C26 1.553(9) . ?
C24 H24 1 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 C31 1.416(9) . ?
C27 C28 1.425(8) . ?
C27 C32 1.510(9) . ?
C28 C29 1.421(9) . ?
C28 C33 1.505(9) . ?
C29 C30 1.431(9) . ?
C29 C34 1.510(8) . ?
C30 C31 1.425(9) . ?
C30 C35 1.495(9) . ?
C31 C36 1.501(9) . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?

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
C5 Th C8 79.96(17) . . ?
C5 Th C7 57.90(17) . . ?
C8 Th C7 30.49(16) . . ?
C5 Th C6 30.29(17) . . ?
C8 Th C6 58.19(17) . . ?
C7 Th C6 30.07(16) . . ?
C5 Th C2 78.57(17) . . ?
C8 Th C2 57.10(18) . . ?
C7 Th C2 76.39(17) . . ?
C6 Th C2 84.58(17) . . ?
C5 Th C3 57.51(17) . . ?
C8 Th C3 77.60(18) . . ?
C7 Th C3 83.82(18) . . ?
C6 Th C3 76.33(18) . . ?
C2 Th C3 30.11(16) . . ?
C5 Th C4 30.74(17) . . ?
C8 Th C4 87.88(18) . . ?
C7 Th C4 78.25(17) . . ?
C6 Th C4 57.69(17) . . ?
C2 Th C4 58.27(17) . . ?
C3 Th C4 30.32(16) . . ?
C5 Th C1 88.28(16) . . ?
C8 Th C1 30.57(17) . . ?
C7 Th C1 57.81(17) . . ?
C6 Th C1 78.71(17) . . ?
C2 Th C1 29.99(17) . . ?
C3 Th C1 57.66(17) . . ?
C4 Th C1 80.10(16) . . ?
C5 Th C30 112.38(18) . . ?
C8 Th C30 140.13(19) . . ?
C7 Th C30 124.38(18) . . ?
C6 Th C30 114.01(18) . . ?
C2 Th C30 159.18(18) . . ?
C3 Th C30 141.67(18) . . ?
C4 Th C30 122.65(17) . . ?
C1 Th C30 157.14(18) . . ?
C5 Th C29 136.00(18) . . ?
C8 Th C29 116.53(19) . . ?
C7 Th C29 115.83(18) . . ?
C6 Th C29 122.96(18) . . ?
C2 Th C29 145.28(17) . . ?
C3 Th C29 159.77(18) . . ?
C4 Th C29 152.42(17) . . ?
C1 Th C29 127.43(18) . . ?
C30 Th C29 29.77(18) . . ?
C5 Th C28 120.14(17) . . ?
C8 Th C28 91.70(18) . . ?
C7 Th C28 86.43(18) . . ?
C6 Th C28 97.31(18) . . ?
C2 Th C28 141.99(17) . . ?
C3 Th C28 169.25(17) . . ?
C4 Th C28 150.24(17) . . ?
C1 Th C28 112.95(17) . . ?
C30 Th C28 48.82(18) . . ?
C29 Th C28 29.40(18) . . ?
C5 Th C31 87.72(18) . . ?
C8 Th C31 122.68(19) . . ?
C7 Th C31 98.05(18) . . ?
C6 Th C31 84.53(18) . . ?
C2 Th C31 166.15(18) . . ?
C3 Th C31 137.73(18) . . ?
C4 Th C31 108.41(18) . . ?
C1 Th C31 153.08(19) . . ?
C30 Th C31 29.50(18) . . ?
C29 Th C31 48.55(18) . . ?
C28 Th C31 48.40(18) . . ?
C15 Si1 C12 107.3(3) . . ?
C15 Si1 C1 105.4(3) . . ?
C12 Si1 C1 112.7(3) . . ?
C15 Si1 C9 114.5(3) . . ?
C12 Si1 C9 107.3(3) . . ?
C1 Si1 C9 109.8(3) . . ?
C4 Si2 C24 104.1(3) . . ?
C4 Si2 C21 111.7(3) . . ?
C24 Si2 C21 108.9(3) . . ?
C4 Si2 C18 114.5(3) . . ?
C24 Si2 C18 108.2(3) . . ?
C21 Si2 C18 109.1(3) . . ?
C2 C1 C8 131.1(5) . . ?
C2 C1 Si1 116.4(4) . . ?
C8 C1 Si1 112.4(4) . . ?
C2 C1 Th 74.5(3) . . ?
C8 C1 Th 73.0(3) . . ?
Si1 C1 Th 137.2(3) . . ?
C1 C2 C3 137.3(5) . . ?
C1 C2 Th 75.5(3) . . ?
C3 C2 Th 75.1(3) . . ?
C1 C2 H2 111.3 . . ?
C3 C2 H2 111.3 . . ?
Th C2 H2 134.3 . . ?
C2 C3 C4 138.1(6) . . ?
C2 C3 Th 74.8(3) . . ?
C4 C3 Th 74.9(3) . . ?
C2 C3 H3 110.9 . . ?
C4 C3 H3 110.9 . . ?
Th C3 H3 136.9 . . ?
C3 C4 C5 130.5(5) . . ?
C3 C4 Si2 115.4(4) . . ?
C5 C4 Si2 112.7(4) . . ?
C3 C4 Th 74.8(3) . . ?
C5 C4 Th 72.3(3) . . ?
Si2 C4 Th 145.6(3) . . ?
C6 C5 C4 135.4(5) . . ?
C6 C5 Th 76.7(3) . . ?
C4 C5 Th 76.9(3) . . ?
C6 C5 H5 112.3 . . ?
C4 C5 H5 112.3 . . ?
Th C5 H5 127 . . ?
C5 C6 C7 135.5(5) . . ?
C5 C6 Th 73.0(3) . . ?
C7 C6 Th 74.9(3) . . ?
C5 C6 H6 112.3 . . ?
C7 C6 H6 112.3 . . ?
Th C6 H6 136.8 . . ?
C6 C7 C8 136.6(5) . . ?
C6 C7 Th 75.0(3) . . ?
C8 C7 Th 73.9(3) . . ?
C6 C7 H7 111.7 . . ?
C8 C7 H7 111.7 . . ?
Th C7 H7 136.4 . . ?
C7 C8 C1 134.8(5) . . ?
C7 C8 Th 75.6(3) . . ?
C1 C8 Th 76.4(3) . . ?
C7 C8 H8 112.6 . . ?
C1 C8 H8 112.6 . . ?
Th C8 H8 129 . . ?
C10 C9 C11 108.4(5) . . ?
C10 C9 Si1 115.2(4) . . ?
C11 C9 Si1 113.1(5) . . ?
C10 C9 H9 106.5 . . ?
C11 C9 H9 106.5 . . ?
Si1 C9 H9 106.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C14 109.7(5) . . ?
C13 C12 Si1 111.4(4) . . ?
C14 C12 Si1 116.3(4) . . ?
C13 C12 H12 106.3 . . ?
C14 C12 H12 106.3 . . ?
Si1 C12 H12 106.3 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C15 C16 111.0(5) . . ?
C17 C15 Si1 113.1(4) . . ?
C16 C15 Si1 113.8(4) . . ?
C17 C15 H15 106.1 . . ?
C16 C15 H15 106.1 . . ?
Si1 C15 H15 106.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C20 110.1(5) . . ?
C19 C18 Si2 116.2(5) . . ?
C20 C18 Si2 115.3(5) . . ?
C19 C18 H18 104.6 . . ?
C20 C18 H18 104.6 . . ?
Si2 C18 H18 104.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C21 C22 108.6(5) . . ?
C23 C21 Si2 112.5(5) . . ?
C22 C21 Si2 114.0(4) . . ?
C23 C21 H21 107.1 . . ?
C22 C21 H21 107.1 . . ?
Si2 C21 H21 107.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C26 108.1(6) . . ?
C25 C24 Si2 114.5(5) . . ?
C26 C24 Si2 112.5(4) . . ?
C25 C24 H24 107.1 . . ?
C26 C24 H24 107.1 . . ?
Si2 C24 H24 107.1 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C31 C27 C28 108.6(5) . . ?
C31 C27 C32 126.0(6) . . ?
C28 C27 C32 124.8(6) . . ?
C31 C27 Th 74.9(3) . . ?
C28 C27 Th 74.6(3) . . ?
C32 C27 Th 124.0(4) . . ?
C29 C28 C27 107.6(5) . . ?
C29 C28 C33 126.7(6) . . ?
C27 C28 C33 125.2(6) . . ?
C29 C28 Th 74.5(3) . . ?
C27 C28 Th 76.2(3) . . ?
C33 C28 Th 121.5(4) . . ?
C28 C29 C30 108.2(5) . . ?
C28 C29 C34 124.8(6) . . ?
C30 C29 C34 126.4(6) . . ?
C28 C29 Th 76.1(3) . . ?
C30 C29 Th 74.7(3) . . ?
C34 C29 Th 122.7(4) . . ?
C31 C30 C29 107.6(5) . . ?
C31 C30 C35 125.0(6) . . ?
C29 C30 C35 127.0(6) . . ?
C31 C30 Th 76.7(3) . . ?
C29 C30 Th 75.5(3) . . ?
C35 C30 Th 119.4(4) . . ?
C27 C31 C30 108.0(5) . . ?
C27 C31 C36 125.8(6) . . ?
C30 C31 C36 125.8(6) . . ?
C27 C31 Th 76.0(3) . . ?
C30 C31 Th 73.8(3) . . ?
C36 C31 Th 121.6(4) . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
_database_code_depnum_ccdc_archive 'CCDC 1008140'
#######################################################################
#
#                 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
#
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3
_audit_creation_date             2014-10-07
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2013-4
_chemical_name_common            complex_3_carbonate
_chemical_name_systematic        
;
(mu-carbonato)bis{(eta-5-pentamethylcyclopentadienyl)
(eta-8-(bis{triisopropylsilyl}cyclooctatetraene))thorium(IV)}
;
_chemical_formula_moiety         'C36.5 H63 O1.5 Si2 Th, C7 H8'
_chemical_formula_sum            'C43.50 H71 O1.50 Si2 Th'
_chemical_formula_weight         906.22
_chemical_melting_point          ?
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'
Th Th -7.2400 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.283(3)
_cell_length_b                   13.356(3)
_cell_length_c                   15.689(3)
_cell_angle_alpha                65.93(3)
_cell_angle_beta                 67.92(3)
_cell_angle_gamma                72.30(3)
_cell_volume                     2142.8(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    47322
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.878
_cell_measurement_theta_min      3.395
_shelx_estimated_absorpt_T_max   0.814
_shelx_estimated_absorpt_T_min   0.599
_exptl_absorpt_coefficient_mu    3.567
_exptl_absorpt_correction_T_max  0.8817
_exptl_absorpt_correction_T_min  0.7964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31495
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.880
_diffrn_reflns_theta_min         3.396
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_detector_area_resol_mean 9
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8954
_reflns_number_total             9765
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'HKL Denzo and Scalepack (Otwinowski & Minor)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         9765
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0277
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0185P)²+3.5977P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0624
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1-O2
 1.28 with sigma of 0.02
 C1-O1
 1.28 with sigma of 0.02
 C1-O3
 1.28 with sigma of 0.02
 O2-O1
 2.22 with sigma of 0.02
 O1-O3
 2.22 with sigma of 0.02
 O2-O3
 2.22 with sigma of 0.02
3. Rigid bond restraints
 C33A, C33B, C35A, C35B, C36A, C36B, C37A, C37B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C33A \\sim C33B \\sim C35A \\sim C35B \\sim C36A \\sim C36B \\sim C37A \\sim
C37B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C33A) = Uanis(C33B) = Uanis(C35A) = Uanis(C35B) = Uanis(C36A) =
Uanis(C36B) = Uanis(C37A) = Uanis(C37B)
5. Rigid body (RIGU) restrains
 C43, C38, C39, C44, H43, C42, H39, C40, H44A, H44B, H44C, H42, C41, H40, H41
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C33B)=Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(C35B)=Sof(H35D)=Sof(H35E)=
 Sof(H35F)=Sof(C36B)=Sof(H36D)=Sof(H36E)=Sof(H36F)=Sof(C37B)=Sof(H37D)=
 Sof(H37E)=Sof(H37F)=1-FVAR(1)
 Sof(C33A)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C35A)=Sof(H35A)=Sof(H35B)=
 Sof(H35C)=Sof(C36A)=Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(C37A)=Sof(H37A)=
 Sof(H37B)=Sof(H37C)=FVAR(1)
 Fixed Sof: O2(0.5) O1(0.5) C1(0.5) O3(0.5)
7.a Ternary CH refined with riding coordinates:
 C22(H22), C25(H25), C19(H19), C13(H13), C10(H10), C16(H16)
7.b Me refined with riding coordinates:
 C26(H26A,H26B,H26C), C12(H12A,H12B,H12C), C23(H23A,H23B,H23C), C11(H11A,H11B,
 H11C), C27(H27A,H27B,H27C), C15(H15A,H15B,H15C), C21(H21A,H21B,H21C), C17(H17A,
 H17B,H17C), C18(H18A,H18B,H18C), C33A(H33A,H33B,H33C), C35A(H35A,H35B,H35C),
 C36A(H36A,H36B,H36C), C37A(H37A,H37B,H37C), C33B(H33D,H33E,H33F), C36B(H36D,
 H36E,H36F), C37B(H37D,H37E,H37F), C34(H34A,H34B,H34C), C14(H14A,H14B,H14C),
 C24(H24A,H24B,H24C), C20(H20A,H20B,H20C), C44(H44A,H44B,H44C)
7.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C5(H5), C9(H9), C3(H3), C4(H4), C6(H6), C43(H43), C39(H39), C40(H40),
 C42(H42), C41(H41)
7.d Idealised Me refined as rotating group:
 C35B(H35D,H35E,H35F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Th1 Th -0.12780(2) 1.09844(2) -0.16904(2) 0.02046(4) Uani 1 1 d . . . . .
Si2 Si 0.20811(8) 0.98249(7) -0.36611(6) 0.02654(19) Uani 1 1 d . . . . .
Si1 Si -0.11210(8) 1.44731(7) -0.22040(6) 0.02542(18) Uani 1 1 d . . . . .
C26 C 0.2912(4) 0.8112(4) -0.4536(3) 0.0543(12) Uani 1 1 d . . . . .
H26A H 0.3486 0.8596 -0.5012 0.082 Uiso 1 1 calc R . . . .
H26B H 0.2728 0.7721 -0.4861 0.082 Uiso 1 1 calc R . . . .
H26C H 0.3257 0.7566 -0.4017 0.082 Uiso 1 1 calc R . . . .
C12 C 0.0855(4) 1.5254(3) -0.3831(3) 0.0434(9) Uani 1 1 d . . . . .
H12A H 0.1252 1.5106 -0.3344 0.065 Uiso 1 1 calc R . . . .
H12B H 0.1143 1.5873 -0.4412 0.065 Uiso 1 1 calc R . . . .
H12C H 0.1034 1.4586 -0.4010 0.065 Uiso 1 1 calc R . . . .
C23 C 0.4201(4) 0.8700(4) -0.3023(3) 0.0498(10) Uani 1 1 d . . . . .
H23A H 0.4569 0.9330 -0.3531 0.075 Uiso 1 1 calc R . . . .
H23B H 0.4355 0.8107 -0.3291 0.075 Uiso 1 1 calc R . . . .
H23C H 0.4542 0.8416 -0.2477 0.075 Uiso 1 1 calc R . . . .
C11 C -0.1137(4) 1.5799(3) -0.4158(3) 0.0474(10) Uani 1 1 d . . . . .
H11A H -0.1999 1.6001 -0.3879 0.071 Uiso 1 1 calc R . . . .
H11B H -0.0970 1.5132 -0.4334 0.071 Uiso 1 1 calc R . . . .
H11C H -0.0849 1.6416 -0.4742 0.071 Uiso 1 1 calc R . . . .
C27 C 0.0851(5) 0.8066(4) -0.3350(4) 0.0622(13) Uani 1 1 d . . . . .
H27A H 0.0113 0.8515 -0.3068 0.093 Uiso 1 1 calc R . . . .
H27B H 0.1193 0.7519 -0.2830 0.093 Uiso 1 1 calc R . . . .
H27C H 0.0673 0.7676 -0.3680 0.093 Uiso 1 1 calc R . . . .
C28 C -0.2647(3) 0.9533(3) -0.0091(3) 0.0417(9) Uani 1 1 d . . . . .
C15 C -0.0778(4) 1.3521(4) -0.0307(3) 0.0480(10) Uani 1 1 d . . . . .
H15A H -0.0910 1.2833 -0.0306 0.072 Uiso 1 1 calc R . . . .
H15B H -0.1540 1.3937 -0.0019 0.072 Uiso 1 1 calc R . . . .
H15C H -0.0228 1.3336 0.0076 0.072 Uiso 1 1 calc R . . . .
C21 C 0.2552(4) 1.1256(4) -0.5630(3) 0.0530(11) Uani 1 1 d . . . . .
H21A H 0.2338 1.0684 -0.5748 0.079 Uiso 1 1 calc R . . . .
H21B H 0.3135 1.1635 -0.6218 0.079 Uiso 1 1 calc R . . . .
H21C H 0.1835 1.1800 -0.5470 0.079 Uiso 1 1 calc R . . . .
C7 C 0.0690(3) 1.0836(3) -0.3263(2) 0.0242(6) Uani 1 1 d . . . . .
C22 C 0.2863(3) 0.9082(3) -0.2665(2) 0.0330(7) Uani 1 1 d . . . . .
H22 H 0.2751 0.9636 -0.2348 0.040 Uiso 1 1 calc R . . . .
C17 C -0.3483(4) 1.4202(4) -0.0836(4) 0.0560(12) Uani 1 1 d . . . . .
H17A H -0.3325 1.3497 -0.0954 0.084 Uiso 1 1 calc R . . . .
H17B H -0.4337 1.4514 -0.0720 0.084 Uiso 1 1 calc R . . . .
H17C H -0.3243 1.4067 -0.0264 0.084 Uiso 1 1 calc R . . . .
C25 C 0.1748(4) 0.8828(3) -0.4088(3) 0.0386(8) Uani 1 1 d . . . . .
H25 H 0.1392 0.9310 -0.4634 0.046 Uiso 1 1 calc R . . . .
C18 C -0.3033(4) 1.6141(4) -0.1549(4) 0.0591(12) Uani 1 1 d . . . . .
H18A H -0.2581 1.6667 -0.2124 0.089 Uiso 1 1 calc R . . . .
H18B H -0.2793 1.6018 -0.0979 0.089 Uiso 1 1 calc R . . . .
H18C H -0.3888 1.6447 -0.1432 0.089 Uiso 1 1 calc R . . . .
C30 C -0.3192(5) 1.0059(5) -0.1469(3) 0.0675(17) Uani 1 1 d . . . . .
C31 C -0.3732(4) 1.0893(4) -0.1022(4) 0.0531(12) Uani 1 1 d . . . . .
C32 C -0.3388(4) 1.0557(4) -0.0188(3) 0.0441(10) Uani 1 1 d . . . . .
C33A C -0.3994(9) 1.1225(9) 0.0471(8) 0.0581(10) Uani 0.539(8) 1 d . U P A 1
H33A H -0.4460 1.1919 0.0144 0.087 Uiso 0.539(8) 1 calc R . P A 1
H33B H -0.3396 1.1399 0.0637 0.087 Uiso 0.539(8) 1 calc R . P A 1
H33C H -0.4527 1.0799 0.1067 0.087 Uiso 0.539(8) 1 calc R . P A 1
C35A C -0.3211(9) 0.9728(9) -0.2300(7) 0.0581(10) Uani 0.539(8) 1 d . U P A 1
H35A H -0.2641 0.9035 -0.2322 0.087 Uiso 0.539(8) 1 calc R . P A 1
H35B H -0.2987 1.0322 -0.2924 0.087 Uiso 0.539(8) 1 calc R . P A 1
H35C H -0.4015 0.9616 -0.2181 0.087 Uiso 0.539(8) 1 calc R . P A 1
C36A C -0.4640(9) 1.1774(9) -0.1426(8) 0.0581(10) Uani 0.539(8) 1 d . U P A 1
H36A H -0.4598 1.1736 -0.2049 0.087 Uiso 0.539(8) 1 calc R . P A 1
H36B H -0.4493 1.2503 -0.1532 0.087 Uiso 0.539(8) 1 calc R . P A 1
H36C H -0.5434 1.1671 -0.0968 0.087 Uiso 0.539(8) 1 calc R . P A 1
C37A C -0.1990(9) 0.8181(9) -0.1117(8) 0.0581(10) Uani 0.539(8) 1 d . U P A 1
H37A H -0.2084 0.8309 -0.1749 0.087 Uiso 0.539(8) 1 calc R . P A 1
H37B H -0.2402 0.7575 -0.0616 0.087 Uiso 0.539(8) 1 calc R . P A 1
H37C H -0.1139 0.7977 -0.1158 0.087 Uiso 0.539(8) 1 calc R . P A 1
C33B C -0.3588(11) 1.1078(11) 0.0624(10) 0.0581(10) Uani 0.461(8) 1 d . U P A 2
H33D H -0.4126 1.1800 0.0500 0.087 Uiso 0.461(8) 1 calc R . P A 2
H33E H -0.2819 1.1181 0.0600 0.087 Uiso 0.461(8) 1 calc R . P A 2
H33F H -0.3941 1.0573 0.1270 0.087 Uiso 0.461(8) 1 calc R . P A 2
C35B C -0.3717(11) 1.0298(11) -0.2290(8) 0.0581(10) Uani 0.461(8) 1 d . U P A 2
H35D H -0.4364 0.9876 -0.2041 0.087 Uiso 0.461(8) 1 calc GR . P A 2
H35E H -0.3092 1.0074 -0.2823 0.087 Uiso 0.461(8) 1 calc GR . P A 2
H35F H -0.4030 1.1097 -0.2532 0.087 Uiso 0.461(8) 1 calc GR . P A 2
C36B C -0.4704(10) 1.2062(10) -0.1154(9) 0.0581(10) Uani 0.461(8) 1 d . U P A 2
H36D H -0.4922 1.2267 -0.1752 0.087 Uiso 0.461(8) 1 calc R . P A 2
H36E H -0.4351 1.2654 -0.1198 0.087 Uiso 0.461(8) 1 calc R . P A 2
H36F H -0.5420 1.1963 -0.0592 0.087 Uiso 0.461(8) 1 calc R . P A 2
C37B C -0.1660(11) 0.8009(10) -0.0843(10) 0.0581(10) Uani 0.461(8) 1 d . U P A
2
H37D H -0.1613 0.7842 -0.1411 0.087 Uiso 0.461(8) 1 calc R . P A 2
H37E H -0.1996 0.7430 -0.0244 0.087 Uiso 0.461(8) 1 calc R . P A 2
H37F H -0.0859 0.8029 -0.0865 0.087 Uiso 0.461(8) 1 calc R . P A 2
C29 C -0.2507(4) 0.9205(3) -0.0857(4) 0.0490(11) Uani 1 1 d . . . . .
C8 C 0.0871(3) 1.1543(3) -0.2861(2) 0.0242(6) Uani 1 1 d . . . . .
H8 H 0.1640 1.1316 -0.2765 0.029 Uiso 1 1 calc R . . . .
C19 C 0.3098(3) 1.0708(3) -0.4778(2) 0.0355(8) Uani 1 1 d . . . . .
H19 H 0.3851 1.0195 -0.4984 0.043 Uiso 1 1 calc R . . . .
C5 C -0.1418(3) 1.1612(3) -0.3571(2) 0.0278(7) Uani 1 1 d . . . . .
H5 H -0.1832 1.1433 -0.3879 0.033 Uiso 1 1 calc R . . . .
C34 C -0.2192(5) 0.8809(5) 0.0783(4) 0.0809(19) Uani 1 1 d . . . . .
H34A H -0.1680 0.8126 0.0669 0.121 Uiso 1 1 calc R . . . .
H34B H -0.2870 0.8617 0.1365 0.121 Uiso 1 1 calc R . . . .
H34C H -0.1731 0.9217 0.0881 0.121 Uiso 1 1 calc R . . . .
C9 C 0.0235(3) 1.2478(2) -0.2566(2) 0.0235(6) Uani 1 1 d . . . . .
H9 H 0.0707 1.2717 -0.2351 0.028 Uiso 1 1 calc R . . . .
C2 C -0.0922(3) 1.3168(2) -0.2501(2) 0.0240(6) Uani 1 1 d . . . . .
C3 C -0.1884(3) 1.3138(3) -0.2784(2) 0.0255(6) Uani 1 1 d . . . . .
H3 H -0.2575 1.3664 -0.2617 0.031 Uiso 1 1 calc R . . . .
C4 C -0.2063(3) 1.2523(3) -0.3251(2) 0.0280(7) Uani 1 1 d . . . . .
H4 H -0.2812 1.2793 -0.3384 0.034 Uiso 1 1 calc R . . . .
C6 C -0.0312(3) 1.0901(3) -0.3547(2) 0.0274(7) Uani 1 1 d . . . . .
H6 H -0.0204 1.0312 -0.3780 0.033 Uiso 1 1 calc R . . . .
C13 C -0.0240(3) 1.4230(3) -0.1351(2) 0.0306(7) Uani 1 1 d . . . . .
H13 H 0.0562 1.3797 -0.1592 0.037 Uiso 1 1 calc R . . . .
C10 C -0.0498(4) 1.5562(3) -0.3405(3) 0.0369(8) Uani 1 1 d . . . . .
H10 H -0.0651 1.6270 -0.3271 0.044 Uiso 1 1 calc R . . . .
C14 C -0.0013(4) 1.5303(3) -0.1359(3) 0.0489(10) Uani 1 1 d . . . . .
H14A H 0.0336 1.5755 -0.2033 0.073 Uiso 1 1 calc R . . . .
H14B H 0.0540 1.5112 -0.0978 0.073 Uiso 1 1 calc R . . . .
H14C H -0.0770 1.5727 -0.1072 0.073 Uiso 1 1 calc R . . . .
C24 C 0.2289(5) 0.8108(4) -0.1868(3) 0.0618(13) Uani 1 1 d . . . . .
H24A H 0.1427 0.8359 -0.1634 0.093 Uiso 1 1 calc R . . . .
H24B H 0.2635 0.7825 -0.1325 0.093 Uiso 1 1 calc R . . . .
H24C H 0.2435 0.7513 -0.2131 0.093 Uiso 1 1 calc R . . . .
C16 C -0.2774(3) 1.5020(3) -0.1723(3) 0.0376(8) Uani 1 1 d . . . . .
H16 H -0.3124 1.5186 -0.2258 0.045 Uiso 1 1 calc R . . . .
C20 C 0.3448(4) 1.1597(3) -0.4595(3) 0.0455(10) Uani 1 1 d . . . . .
H20A H 0.3803 1.1241 -0.4053 0.068 Uiso 1 1 calc R . . . .
H20B H 0.2735 1.2143 -0.4429 0.068 Uiso 1 1 calc R . . . .
H20C H 0.4029 1.1975 -0.5184 0.068 Uiso 1 1 calc R . . . .
C38 C -0.5873(5) 1.4049(4) -0.3228(4) 0.0661(13) Uani 1 1 d . . . . .
C43 C -0.4851(5) 1.4566(4) -0.3760(5) 0.0782(16) Uani 1 1 d . . . . .
H43 H -0.4321 1.4426 -0.4338 0.094 Uiso 1 1 calc R . . . .
C39 C -0.6610(5) 1.4278(5) -0.2406(5) 0.0736(14) Uani 1 1 d . . . . .
H39 H -0.7300 1.3942 -0.2054 0.088 Uiso 1 1 calc R . . . .
C40 C -0.6392(6) 1.4986(5) -0.2062(6) 0.095(2) Uani 1 1 d . . . . .
H40 H -0.6914 1.5119 -0.1479 0.114 Uiso 1 1 calc R . . . .
C42 C -0.4646(7) 1.5265(5) -0.3426(6) 0.096(2) Uani 1 1 d . . . . .
H42 H -0.3962 1.5610 -0.3781 0.115 Uiso 1 1 calc R . . . .
C44 C -0.6104(6) 1.3284(5) -0.3573(5) 0.0897(19) Uani 1 1 d . . . . .
H44A H -0.5477 1.3233 -0.4174 0.135 Uiso 1 1 calc R . . . .
H44B H -0.6881 1.3566 -0.3704 0.135 Uiso 1 1 calc R . . . .
H44C H -0.6107 1.2544 -0.3073 0.135 Uiso 1 1 calc R . . . .
C41 C -0.5397(7) 1.5492(5) -0.2589(7) 0.100(2) Uani 1 1 d . . . . .
H41 H -0.5234 1.5990 -0.2378 0.120 Uiso 1 1 calc R . . . .
O2 O 0.0085(4) 0.9537(3) -0.0756(3) 0.0253(9) Uani 0.5 1 d D . P . .
O1 O -0.0919(4) 1.0983(4) -0.0226(3) 0.0262(9) Uani 0.5 1 d D . P . .
C1 C -0.0133(7) 1.0058(7) -0.0154(6) 0.0274(18) Uiso 0.5 1 d D . P . .
O3 O 0.0378(5) 0.9648(5) 0.0539(4) 0.0375(12) Uani 0.5 1 d D . P . .


_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 C28 2.779(4) . ?
Th1 C7 2.756(3) . ?
Th1 C8 2.707(3) . ?
Th1 C5 2.777(3) . ?
Th1 C9 2.723(3) . ?
Th1 C2 2.765(3) . ?
Th1 C3 2.721(3) . ?
Th1 C4 2.759(3) . ?
Th1 C6 2.738(3) . ?
Th1 O2 2.501(4) . ?
Th1 O1 2.496(4) . ?
Th1 O3 2.212(5) 2_575 ?
Si2 C7 1.901(3) . ?
Si2 C22 1.906(4) . ?
Si2 C25 1.911(4) . ?
Si2 C19 1.894(4) . ?
Si1 C2 1.906(3) . ?
Si1 C13 1.895(4) . ?
Si1 C10 1.900(4) . ?
Si1 C16 1.903(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C25 1.554(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C10 1.533(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C22 1.518(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C10 1.533(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 C25 1.534(6) . ?
C28 C32 1.379(6) . ?
C28 C29 1.376(6) . ?
C28 C34 1.514(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C13 1.522(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C19 1.533(6) . ?
C7 C8 1.435(4) . ?
C7 C6 1.428(5) . ?
C22 H22 1.0000 . ?
C22 C24 1.524(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C16 1.522(6) . ?
C25 H25 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C16 1.548(5) . ?
C30 C31 1.418(7) . ?
C30 C35A 1.548(10) . ?
C30 C35B 1.529(12) . ?
C30 C29 1.436(7) . ?
C31 C32 1.384(6) . ?
C31 C36A 1.468(11) . ?
C31 C36B 1.642(13) . ?
C32 C33A 1.479(11) . ?
C32 C33B 1.598(13) . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C37A C29 1.475(11) . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?
C37B C29 1.617(13) . ?
C8 H8 0.9500 . ?
C8 C9 1.410(4) . ?
C19 H19 1.0000 . ?
C19 C20 1.537(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.404(5) . ?
C5 C6 1.405(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C2 1.431(4) . ?
C2 C3 1.426(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.408(4) . ?
C4 H4 0.9500 . ?
C6 H6 0.9500 . ?
C13 H13 1.0000 . ?
C13 C14 1.535(5) . ?
C10 H10 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C16 H16 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C38 C43 1.420(8) . ?
C38 C39 1.361(8) . ?
C38 C44 1.470(8) . ?
C43 H43 0.9500 . ?
C43 C42 1.359(9) . ?
C39 H39 0.9500 . ?
C39 C40 1.391(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.386(10) . ?
C42 H42 0.9500 . ?
C42 C41 1.383(10) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C41 H41 0.9500 . ?
O2 C1 1.746(8) 2_575 ?
O2 C1 1.297(8) . ?
O2 O3 1.186(7) 2_575 ?
O1 C1 1.664(9) 2_575 ?
O1 C1 1.309(9) . ?
O1 O3 1.069(7) 2_575 ?
C1 O2 1.746(8) 2_575 ?
C1 O1 1.664(9) 2_575 ?
C1 C1 0.626(13) 2_575 ?
C1 O3 0.693(7) 2_575 ?
C1 O3 1.301(9) . ?
O3 Th1 2.212(5) 2_575 ?
O3 O2 1.186(7) 2_575 ?
O3 O1 1.069(7) 2_575 ?
O3 C1 0.693(7) 2_575 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 Th1 C28 137.06(11) . . ?
C7 Th1 C5 56.73(10) . . ?
C7 Th1 C2 79.86(10) . . ?
C7 Th1 C4 77.28(10) . . ?
C8 Th1 C28 150.71(11) . . ?
C8 Th1 C7 30.44(9) . . ?
C8 Th1 C5 75.45(10) . . ?
C8 Th1 C9 30.09(9) . . ?
C8 Th1 C2 57.96(10) . . ?
C8 Th1 C3 77.39(10) . . ?
C8 Th1 C4 83.32(10) . . ?
C8 Th1 C6 56.75(10) . . ?
C5 Th1 C28 122.73(11) . . ?
C9 Th1 C28 154.04(11) . . ?
C9 Th1 C7 58.04(9) . . ?
C9 Th1 C5 82.90(10) . . ?
C9 Th1 C2 30.22(9) . . ?
C9 Th1 C4 75.40(10) . . ?
C9 Th1 C6 76.93(10) . . ?
C2 Th1 C28 142.83(11) . . ?
C2 Th1 C5 76.95(10) . . ?
C3 Th1 C28 131.20(12) . . ?
C3 Th1 C7 86.94(10) . . ?
C3 Th1 C5 56.68(10) . . ?
C3 Th1 C9 56.73(10) . . ?
C3 Th1 C2 30.11(9) . . ?
C3 Th1 C4 29.76(9) . . ?
C3 Th1 C6 77.85(10) . . ?
C4 Th1 C28 124.23(11) . . ?
C4 Th1 C5 29.37(10) . . ?
C4 Th1 C2 56.75(10) . . ?
C6 Th1 C28 127.01(11) . . ?
C6 Th1 C7 30.12(10) . . ?
C6 Th1 C5 29.51(10) . . ?
C6 Th1 C2 86.35(10) . . ?
C6 Th1 C4 56.50(10) . . ?
O2 Th1 C28 72.17(13) . . ?
O2 Th1 C7 82.52(12) . . ?
O2 Th1 C8 78.88(12) . . ?
O2 Th1 C5 134.06(12) . . ?
O2 Th1 C9 93.38(12) . . ?
O2 Th1 C2 119.02(12) . . ?
O2 Th1 C3 149.07(12) . . ?
O2 Th1 C4 159.79(12) . . ?
O2 Th1 C6 105.00(12) . . ?
O1 Th1 C28 74.00(13) . . ?
O1 Th1 C7 117.12(12) . . ?
O1 Th1 C8 92.38(12) . . ?
O1 Th1 C5 161.99(12) . . ?
O1 Th1 C9 80.07(12) . . ?
O1 Th1 C2 85.36(12) . . ?
O1 Th1 C3 108.19(12) . . ?
O1 Th1 C4 137.64(12) . . ?
O1 Th1 C6 147.24(13) . . ?
O1 Th1 O2 53.36(14) . . ?
O3 Th1 C28 73.94(15) 2_575 . ?
O3 Th1 C7 99.32(16) 2_575 . ?
O3 Th1 C8 82.76(15) 2_575 . ?
O3 Th1 C5 156.04(16) 2_575 . ?
O3 Th1 C9 83.19(15) 2_575 . ?
O3 Th1 C2 99.91(16) 2_575 . ?
O3 Th1 C3 127.97(16) 2_575 . ?
O3 Th1 C4 156.65(16) 2_575 . ?
O3 Th1 C6 127.49(17) 2_575 . ?
O3 Th1 O2 28.31(18) 2_575 . ?
O3 Th1 O1 25.34(17) 2_575 . ?
C7 Si2 C22 110.46(15) . . ?
C7 Si2 C25 112.09(16) . . ?
C22 Si2 C25 113.35(17) . . ?
C19 Si2 C7 105.82(15) . . ?
C19 Si2 C22 109.08(17) . . ?
C19 Si2 C25 105.61(17) . . ?
C13 Si1 C2 111.91(15) . . ?
C13 Si1 C10 107.84(16) . . ?
C13 Si1 C16 112.84(17) . . ?
C10 Si1 C2 106.19(15) . . ?
C10 Si1 C16 107.72(18) . . ?
C16 Si1 C2 110.01(15) . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
C32 C28 Th1 76.3(2) . . ?
C32 C28 C34 125.6(5) . . ?
C29 C28 Th1 76.2(2) . . ?
C29 C28 C32 109.1(4) . . ?
C29 C28 C34 124.8(5) . . ?
C34 C28 Th1 120.4(3) . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
Si2 C7 Th1 141.48(15) . . ?
C8 C7 Th1 72.90(17) . . ?
C8 C7 Si2 114.4(2) . . ?
C6 C7 Th1 74.23(18) . . ?
C6 C7 Si2 115.4(2) . . ?
C6 C7 C8 129.4(3) . . ?
Si2 C22 H22 106.4 . . ?
C23 C22 Si2 115.1(3) . . ?
C23 C22 H22 106.4 . . ?
C23 C22 C24 109.7(3) . . ?
C24 C22 Si2 112.3(3) . . ?
C24 C22 H22 106.4 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
Si2 C25 H25 105.9 . . ?
C26 C25 Si2 111.6(3) . . ?
C26 C25 H25 105.9 . . ?
C27 C25 Si2 117.5(3) . . ?
C27 C25 C26 109.2(3) . . ?
C27 C25 H25 105.9 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
C31 C30 Th1 75.2(2) . . ?
C31 C30 C35A 141.2(7) . . ?
C31 C30 C35B 110.1(7) . . ?
C31 C30 C29 105.6(4) . . ?
C35A C30 Th1 120.4(4) . . ?
C35B C30 Th1 124.3(5) . . ?
C29 C30 Th1 73.9(2) . . ?
C29 C30 C35A 112.8(6) . . ?
C29 C30 C35B 143.0(7) . . ?
C30 C31 Th1 75.7(2) . . ?
C30 C31 C36A 115.7(6) . . ?
C30 C31 C36B 139.0(6) . . ?
C32 C31 Th1 74.7(2) . . ?
C32 C31 C30 108.5(4) . . ?
C32 C31 C36A 134.8(6) . . ?
C32 C31 C36B 112.3(6) . . ?
C36A C31 Th1 124.3(4) . . ?
C36B C31 Th1 119.0(4) . . ?
C28 C32 Th1 75.1(2) . . ?
C28 C32 C31 108.7(4) . . ?
C28 C32 C33A 133.1(6) . . ?
C28 C32 C33B 115.1(6) . . ?
C31 C32 Th1 76.7(2) . . ?
C31 C32 C33A 117.3(6) . . ?
C31 C32 C33B 136.1(6) . . ?
C33A C32 Th1 122.7(4) . . ?
C33B C32 Th1 111.7(5) . . ?
C32 C33A H33A 109.5 . . ?
C32 C33A H33B 109.5 . . ?
C32 C33A H33C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C30 C35A H35A 109.5 . . ?
C30 C35A H35B 109.5 . . ?
C30 C35A H35C 109.5 . . ?
H35A C35A H35B 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C31 C36A H36A 109.5 . . ?
C31 C36A H36B 109.5 . . ?
C31 C36A H36C 109.5 . . ?
H36A C36A H36B 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
H37A C37A H37B 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C29 C37A H37A 109.5 . . ?
C29 C37A H37B 109.5 . . ?
C29 C37A H37C 109.5 . . ?
C32 C33B H33D 109.5 . . ?
C32 C33B H33E 109.5 . . ?
C32 C33B H33F 109.5 . . ?
H33D C33B H33E 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C30 C35B H35D 109.5 . . ?
C30 C35B H35E 109.5 . . ?
C30 C35B H35F 109.5 . . ?
H35D C35B H35E 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C31 C36B H36D 109.5 . . ?
C31 C36B H36E 109.5 . . ?
C31 C36B H36F 109.5 . . ?
H36D C36B H36E 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
H37D C37B H37E 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
C29 C37B H37D 109.5 . . ?
C29 C37B H37E 109.5 . . ?
C29 C37B H37F 109.5 . . ?
C28 C29 Th1 75.2(2) . . ?
C28 C29 C30 108.1(4) . . ?
C28 C29 C37A 136.5(6) . . ?
C28 C29 C37B 115.0(6) . . ?
C30 C29 Th1 76.5(2) . . ?
C30 C29 C37A 114.8(6) . . ?
C30 C29 C37B 136.9(6) . . ?
C37A C29 Th1 121.3(4) . . ?
C37B C29 Th1 114.4(5) . . ?
Th1 C8 H8 132.3 . . ?
C7 C8 Th1 76.65(17) . . ?
C7 C8 H8 110.9 . . ?
C9 C8 Th1 75.58(18) . . ?
C9 C8 C7 138.3(3) . . ?
C9 C8 H8 110.9 . . ?
Si2 C19 H19 107.1 . . ?
C21 C19 Si2 111.3(3) . . ?
C21 C19 H19 107.1 . . ?
C21 C19 C20 109.8(3) . . ?
C20 C19 Si2 113.9(2) . . ?
C20 C19 H19 107.1 . . ?
Th1 C5 H5 136.5 . . ?
C4 C5 Th1 74.58(18) . . ?
C4 C5 H5 112.1 . . ?
C4 C5 C6 135.7(3) . . ?
C6 C5 Th1 73.68(18) . . ?
C6 C5 H5 112.1 . . ?
C28 C34 H34A 109.5 . . ?
C28 C34 H34B 109.5 . . ?
C28 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Th1 C9 H9 134.6 . . ?
C8 C9 Th1 74.33(17) . . ?
C8 C9 H9 111.0 . . ?
C8 C9 C2 137.9(3) . . ?
C2 C9 Th1 76.49(17) . . ?
C2 C9 H9 111.0 . . ?
Si1 C2 Th1 143.60(15) . . ?
C9 C2 Th1 73.29(17) . . ?
C9 C2 Si1 115.4(2) . . ?
C3 C2 Th1 73.26(17) . . ?
C3 C2 Si1 113.9(2) . . ?
C3 C2 C9 129.8(3) . . ?
Th1 C3 H3 127.9 . . ?
C2 C3 Th1 76.63(18) . . ?
C2 C3 H3 112.1 . . ?
C4 C3 Th1 76.60(18) . . ?
C4 C3 C2 135.8(3) . . ?
C4 C3 H3 112.1 . . ?
Th1 C4 H4 134.8 . . ?
C5 C4 Th1 76.04(18) . . ?
C5 C4 C3 136.4(3) . . ?
C5 C4 H4 111.8 . . ?
C3 C4 Th1 73.64(18) . . ?
C3 C4 H4 111.8 . . ?
Th1 C6 H6 129.7 . . ?
C7 C6 Th1 75.65(18) . . ?
C7 C6 H6 111.9 . . ?
C5 C6 Th1 76.82(19) . . ?
C5 C6 C7 136.3(3) . . ?
C5 C6 H6 111.9 . . ?
Si1 C13 H13 106.4 . . ?
C15 C13 Si1 113.2(3) . . ?
C15 C13 H13 106.4 . . ?
C15 C13 C14 109.9(3) . . ?
C14 C13 Si1 114.0(3) . . ?
C14 C13 H13 106.4 . . ?
Si1 C10 H10 107.2 . . ?
C12 C10 Si1 112.7(3) . . ?
C12 C10 C11 110.3(3) . . ?
C12 C10 H10 107.2 . . ?
C11 C10 Si1 111.9(3) . . ?
C11 C10 H10 107.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C16 H16 105.4 . . ?
C17 C16 Si1 116.0(3) . . ?
C17 C16 C18 109.8(3) . . ?
C17 C16 H16 105.4 . . ?
C18 C16 Si1 113.9(3) . . ?
C18 C16 H16 105.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C43 C38 C44 119.5(6) . . ?
C39 C38 C43 118.6(5) . . ?
C39 C38 C44 121.9(6) . . ?
C38 C43 H43 120.6 . . ?
C42 C43 C38 118.8(7) . . ?
C42 C43 H43 120.6 . . ?
C38 C39 H39 118.7 . . ?
C38 C39 C40 122.5(6) . . ?
C40 C39 H39 118.7 . . ?
C39 C40 H40 120.7 . . ?
C41 C40 C39 118.5(8) . . ?
C41 C40 H40 120.7 . . ?
C43 C42 H42 118.8 . . ?
C43 C42 C41 122.4(7) . . ?
C41 C42 H42 118.8 . . ?
C38 C44 H44A 109.5 . . ?
C38 C44 H44B 109.5 . . ?
C38 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C40 C41 C42 119.2(7) . . ?
C40 C41 H41 120.4 . . ?
C42 C41 H41 120.4 . . ?
C1 O2 Th1 110.3(3) 2_575 . ?
C1 O2 Th1 93.9(4) . . ?
C1 O2 C1 16.6(6) . 2_575 ?
O3 O2 Th1 62.2(3) 2_575 . ?
O3 O2 C1 48.2(4) 2_575 2_575 ?
O3 O2 C1 32.0(3) 2_575 . ?
C1 O1 Th1 113.7(3) 2_575 . ?
C1 O1 Th1 93.8(4) . . ?
C1 O1 C1 20.1(5) . 2_575 ?
O3 O1 Th1 62.3(3) 2_575 . ?
O3 O1 C1 51.4(4) 2_575 2_575 ?
O3 O1 C1 31.9(4) 2_575 . ?
O2 C1 Th1 59.6(3) . . ?
O2 C1 Th1 136.8(4) 2_575 . ?
O2 C1 O2 163.4(6) . 2_575 ?
O2 C1 O1 118.9(6) . . ?
O2 C1 O1 81.1(5) . 2_575 ?
O2 C1 O3 120.8(7) . . ?
O1 C1 Th1 59.4(3) . . ?
O1 C1 Th1 140.4(4) 2_575 . ?
O1 C1 O2 82.3(3) 2_575 2_575 ?
O1 C1 O2 77.7(4) . 2_575 ?
O1 C1 O1 159.9(5) . 2_575 ?
C1 C1 Th1 169.9(17) 2_575 . ?
C1 C1 O2 127.0(17) 2_575 . ?
C1 C1 O2 36.4(12) 2_575 2_575 ?
C1 C1 O1 113.9(15) 2_575 . ?
C1 C1 O1 46.0(12) 2_575 2_575 ?
C1 C1 O3 161(2) 2_575 2_575 ?
C1 C1 O3 9.8(12) 2_575 . ?
O3 C1 Th1 179.6(6) . . ?
O3 C1 Th1 8.6(8) 2_575 . ?
O3 C1 O2 130.6(10) 2_575 2_575 ?
O3 C1 O2 42.8(3) . 2_575 ?
O3 C1 O2 65.2(8) 2_575 . ?
O3 C1 O1 54.6(8) 2_575 . ?
O3 C1 O1 40.0(3) . 2_575 ?
O3 C1 O1 144.3(11) 2_575 2_575 ?
O3 C1 O1 120.2(6) . . ?
O3 C1 O3 171.1(11) 2_575 . ?
O2 O3 Th1 89.5(4) 2_575 2_575 ?
O2 O3 C1 89.1(5) 2_575 . ?
O1 O3 Th1 92.4(4) 2_575 2_575 ?
O1 O3 O2 168.4(6) 2_575 2_575 ?
O1 O3 C1 88.6(5) 2_575 . ?
C1 O3 Th1 177.6(5) . 2_575 ?
C1 O3 Th1 168.7(10) 2_575 2_575 ?
C1 O3 O2 82.8(9) 2_575 2_575 ?
C1 O3 O1 93.5(10) 2_575 2_575 ?
C1 O3 C1 8.9(11) 2_575 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Th1 C28 C32 C31 70.0(3) . . . . ?
Th1 C28 C32 C33A -121.1(7) . . . . ?
Th1 C28 C32 C33B -107.3(5) . . . . ?
Th1 C28 C29 C30 -70.0(3) . . . . ?
Th1 C28 C29 C37A 120.1(7) . . . . ?
Th1 C28 C29 C37B 110.3(5) . . . . ?
Th1 C7 C8 C9 -49.4(4) . . . . ?
Th1 C7 C6 C5 52.5(4) . . . . ?
Th1 C30 C31 C32 -68.2(3) . . . . ?
Th1 C30 C31 C36A 121.5(5) . . . . ?
Th1 C30 C31 C36B 118.0(7) . . . . ?
Th1 C30 C29 C28 69.2(3) . . . . ?
Th1 C30 C29 C37A -118.5(5) . . . . ?
Th1 C30 C29 C37B -111.3(7) . . . . ?
Th1 C31 C32 C28 -68.9(3) . . . . ?
Th1 C31 C32 C33A 120.2(5) . . . . ?
Th1 C31 C32 C33B 107.6(8) . . . . ?
Th1 C8 C9 C2 -47.7(4) . . . . ?
Th1 C5 C4 C3 47.0(4) . . . . ?
Th1 C5 C6 C7 -52.2(4) . . . . ?
Th1 C9 C2 Si1 141.98(19) . . . . ?
Th1 C9 C2 C3 -50.1(3) . . . . ?
Th1 C2 C3 C4 -54.2(4) . . . . ?
Th1 C3 C4 C5 -47.7(4) . . . . ?
Th1 O2 C1 O2 -171(2) . . . 2_575 ?
Th1 O2 C1 O1 -175.1(3) . . . 2_575 ?
Th1 O2 C1 O1 3.0(7) . . . . ?
Th1 O2 C1 C1 -171(2) . . . 2_575 ?
Th1 O2 C1 O3 -180.0(6) . . . . ?
Th1 O2 C1 O3 -7.3(9) . . . 2_575 ?
Th1 O1 C1 O2 175.2(3) . . . 2_575 ?
Th1 O1 C1 O2 -3.0(7) . . . . ?
Th1 O1 C1 O1 171.5(19) . . . 2_575 ?
Th1 O1 C1 C1 171.5(19) . . . 2_575 ?
Th1 O1 C1 O3 8.5(9) . . . 2_575 ?
Th1 O1 C1 O3 179.9(6) . . . . ?
Si2 C7 C8 Th1 -139.40(19) . . . . ?
Si2 C7 C8 C9 171.2(3) . . . . ?
Si2 C7 C6 Th1 139.99(19) . . . . ?
Si2 C7 C6 C5 -167.5(3) . . . . ?
Si1 C2 C3 Th1 -141.82(18) . . . . ?
Si1 C2 C3 C4 164.0(3) . . . . ?
C7 Si2 C19 C21 -65.5(3) . . . . ?
C7 Si2 C19 C20 59.4(3) . . . . ?
C7 C8 C9 Th1 49.7(4) . . . . ?
C7 C8 C9 C2 2.1(7) . . . . ?
C22 Si2 C19 C21 175.7(3) . . . . ?
C22 Si2 C19 C20 -59.4(3) . . . . ?
C25 Si2 C19 C21 53.6(3) . . . . ?
C25 Si2 C19 C20 178.4(3) . . . . ?
C30 C31 C32 Th1 68.8(3) . . . . ?
C30 C31 C32 C28 -0.1(4) . . . . ?
C30 C31 C32 C33A -171.0(5) . . . . ?
C30 C31 C32 C33B 176.4(7) . . . . ?
C31 C30 C29 Th1 -69.1(3) . . . . ?
C31 C30 C29 C28 0.0(4) . . . . ?
C31 C30 C29 C37A 172.4(5) . . . . ?
C31 C30 C29 C37B 179.5(7) . . . . ?
C32 C28 C29 Th1 69.9(3) . . . . ?
C32 C28 C29 C30 -0.1(4) . . . . ?
C32 C28 C29 C37A -170.0(7) . . . . ?
C32 C28 C29 C37B -179.7(5) . . . . ?
C35A C30 C31 Th1 -120.5(7) . . . . ?
C35A C30 C31 C32 171.3(7) . . . . ?
C35A C30 C31 C36A 0.9(9) . . . . ?
C35A C30 C31 C36B -2.5(12) . . . . ?
C35A C30 C29 Th1 116.8(5) . . . . ?
C35A C30 C29 C28 -174.0(5) . . . . ?
C35A C30 C29 C37A -1.7(7) . . . . ?
C35A C30 C29 C37B 5.5(9) . . . . ?
C36A C31 C32 Th1 -123.5(7) . . . . ?
C36A C31 C32 C28 167.6(6) . . . . ?
C36A C31 C32 C33A -3.3(9) . . . . ?
C36A C31 C32 C33B -15.8(11) . . . . ?
C35B C30 C31 Th1 -121.6(5) . . . . ?
C35B C30 C31 C32 170.2(5) . . . . ?
C35B C30 C31 C36A -0.1(7) . . . . ?
C35B C30 C31 C36B -3.6(9) . . . . ?
C35B C30 C29 Th1 126.3(9) . . . . ?
C35B C30 C29 C28 -164.5(8) . . . . ?
C35B C30 C29 C37A 7.8(11) . . . . ?
C35B C30 C29 C37B 15.0(13) . . . . ?
C36B C31 C32 Th1 -115.6(5) . . . . ?
C36B C31 C32 C28 175.5(5) . . . . ?
C36B C31 C32 C33A 4.6(7) . . . . ?
C36B C31 C32 C33B -8.0(9) . . . . ?
C29 C28 C32 Th1 -69.9(3) . . . . ?
C29 C28 C32 C31 0.1(4) . . . . ?
C29 C28 C32 C33A 169.0(6) . . . . ?
C29 C28 C32 C33B -177.2(6) . . . . ?
C29 C30 C31 Th1 68.2(3) . . . . ?
C29 C30 C31 C32 0.0(4) . . . . ?
C29 C30 C31 C36A -170.3(5) . . . . ?
C29 C30 C31 C36B -173.7(7) . . . . ?
C8 C7 C6 Th1 -51.2(3) . . . . ?
C8 C7 C6 C5 1.4(6) . . . . ?
C8 C9 C2 Th1 47.1(4) . . . . ?
C8 C9 C2 Si1 -170.9(3) . . . . ?
C8 C9 C2 C3 -3.0(6) . . . . ?
C34 C28 C32 Th1 117.7(4) . . . . ?
C34 C28 C32 C31 -172.2(4) . . . . ?
C34 C28 C32 C33A -3.4(8) . . . . ?
C34 C28 C32 C33B 10.4(7) . . . . ?
C34 C28 C29 Th1 -117.6(4) . . . . ?
C34 C28 C29 C30 172.3(4) . . . . ?
C34 C28 C29 C37A 2.4(9) . . . . ?
C34 C28 C29 C37B -7.3(7) . . . . ?
C9 C2 C3 Th1 50.1(3) . . . . ?
C9 C2 C3 C4 -4.0(6) . . . . ?
C2 Si1 C13 C15 -73.2(3) . . . . ?
C2 Si1 C13 C14 160.2(3) . . . . ?
C2 Si1 C10 C12 -66.4(3) . . . . ?
C2 Si1 C10 C11 58.6(3) . . . . ?
C2 C3 C4 Th1 54.2(4) . . . . ?
C2 C3 C4 C5 6.5(7) . . . . ?
C4 C5 C6 Th1 45.8(4) . . . . ?
C4 C5 C6 C7 -6.4(7) . . . . ?
C6 C7 C8 Th1 51.7(3) . . . . ?
C6 C7 C8 C9 2.2(6) . . . . ?
C6 C5 C4 Th1 -45.5(4) . . . . ?
C6 C5 C4 C3 1.5(7) . . . . ?
C13 Si1 C10 C12 53.7(3) . . . . ?
C13 Si1 C10 C11 178.7(3) . . . . ?
C10 Si1 C13 C15 170.4(3) . . . . ?
C10 Si1 C13 C14 43.8(3) . . . . ?
C16 Si1 C13 C15 51.5(3) . . . . ?
C16 Si1 C13 C14 -75.0(3) . . . . ?
C16 Si1 C10 C12 175.8(3) . . . . ?
C16 Si1 C10 C11 -59.2(3) . . . . ?
C38 C43 C42 C41 -0.1(8) . . . . ?
C38 C39 C40 C41 1.3(9) . . . . ?
C43 C38 C39 C40 -0.9(8) . . . . ?
C43 C42 C41 C40 0.5(9) . . . . ?
C39 C38 C43 C42 0.3(7) . . . . ?
C39 C40 C41 C42 -1.1(9) . . . . ?
C44 C38 C43 C42 -179.6(5) . . . . ?
C44 C38 C39 C40 179.0(5) . . . . ?
O2 C1 O3 O2 176.1(7) . . . 2_575 ?
O2 C1 O3 O1 7.5(8) . . . 2_575 ?
O2 C1 O3 O1 -168.6(6) 2_575 . . 2_575 ?
O2 C1 O3 C1 -45(7) 2_575 . . 2_575 ?
O2 C1 O3 C1 131(8) . . . 2_575 ?
O1 C1 O3 O2 -6.9(7) . . . 2_575 ?
O1 C1 O3 O2 168.6(6) 2_575 . . 2_575 ?
O1 C1 O3 O1 -175.5(7) . . . 2_575 ?
O1 C1 O3 C1 -52(7) . . . 2_575 ?
O1 C1 O3 C1 123(7) 2_575 . . 2_575 ?
C1 O2 C1 Th1 171(2) 2_575 . . . ?
C1 O2 C1 O2 -0.003(9) 2_575 . . 2_575 ?
C1 O2 C1 O1 174(3) 2_575 . . . ?
C1 O2 C1 O1 -4(2) 2_575 . . 2_575 ?
C1 O2 C1 O3 163(3) 2_575 . . 2_575 ?
C1 O2 C1 O3 -9.3(17) 2_575 . . . ?
C1 O1 C1 Th1 -171.5(19) 2_575 . . . ?
C1 O1 C1 O2 3.7(17) 2_575 . . 2_575 ?
C1 O1 C1 O2 -174(3) 2_575 . . . ?
C1 O1 C1 O1 0.002(9) 2_575 . . 2_575 ?
C1 O1 C1 O3 8.5(13) 2_575 . . . ?
C1 O1 C1 O3 -163(3) 2_575 . . 2_575 ?
C1 C1 O3 O2 45(7) 2_575 . . 2_575 ?
C1 C1 O3 O1 -123(7) 2_575 . . 2_575 ?
O3 O2 C1 Th1 7.3(9) 2_575 . . . ?
O3 O2 C1 O2 -163(3) 2_575 . . 2_575 ?
O3 O2 C1 O1 -167.8(11) 2_575 . . 2_575 ?
O3 O2 C1 O1 10.3(6) 2_575 . . . ?
O3 O2 C1 C1 -163(3) 2_575 . . 2_575 ?
O3 O2 C1 O3 -172.6(14) 2_575 . . . ?
O3 O1 C1 Th1 -8.5(9) 2_575 . . . ?
O3 O1 C1 O2 166.7(11) 2_575 . . 2_575 ?
O3 O1 C1 O2 -11.5(6) 2_575 . . . ?
O3 O1 C1 O1 163(3) 2_575 . . 2_575 ?
O3 O1 C1 C1 163(3) 2_575 . . 2_575 ?
O3 O1 C1 O3 171.4(14) 2_575 . . . ?
_database_code_depnum_ccdc_archive 'CCDC 1008141'
#######################################################################
#
#                 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_4

_audit_creation_date             2011-08-30T12:42:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
(mu-oxalato)bis{(eta-5-pentamethylcyclopentadienyl)
(eta-8-(bis{triisopropylsilyl}cyclooctatetraene))thorium(IV)}
;
_chemical_name_common            complex_4_oxalate
_chemical_formula_moiety         'C88 H142 O4 Si4 Th2'
_chemical_formula_sum            'C88 H142 O4 Si4 Th2'
_chemical_formula_weight         1840.46

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3722(5)
_cell_length_b                   13.3983(4)
_cell_length_c                   15.7276(7)
_cell_angle_alpha                65.525(2)
_cell_angle_beta                 67.618(2)
_cell_angle_gamma                72.722(2)
_cell_volume                     2163.84(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    42280
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       Plate
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             938
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.8547
_exptl_absorpt_correction_T_max  0.9384

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      0.401144E-1
_diffrn_orient_matrix_ub_12      -0.341333E-1
_diffrn_orient_matrix_ub_13      0.524375E-1
_diffrn_orient_matrix_ub_21      0.786876E-1
_diffrn_orient_matrix_ub_22      0.89971E-2
_diffrn_orient_matrix_ub_23      -0.509516E-1
_diffrn_orient_matrix_ub_31      -0.74135E-2
_diffrn_orient_matrix_ub_32      0.752868E-1
_diffrn_orient_matrix_ub_33      0.23018E-2
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.053
_diffrn_reflns_number            28262
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.61
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_full        27.54
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_reflns_number_total             9819
_reflns_number_gt                8532
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

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

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0243P)²+3.2251P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9819
_refine_ls_number_parameters     454
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0716
_refine_ls_wR_factor_gt          0.0673
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.844
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.139

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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 -7.24 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Th1 Th 0.125735(13) 0.400124(11) 0.669938(10) 0.02575(5) Uani 1 1 d . . .
Si1 Si 0.10238(11) 0.05242(9) 0.72153(8) 0.0319(2) Uani 1 1 d . . .
Si2 Si -0.21063(10) 0.51352(9) 0.86568(8) 0.0314(2) Uani 1 1 d . . .
O1 O -0.0092(2) 0.5535(2) 0.58659(19) 0.0308(6) Uani 1 1 d . . .
O2 O 0.1089(2) 0.3842(2) 0.52446(19) 0.0300(6) Uani 1 1 d . . .
C1 C 0.0844(3) 0.1830(3) 0.7499(3) 0.0292(8) Uani 1 1 d . . .
C001 C -0.0337(3) 0.5488(3) 0.5174(3) 0.0276(8) Uani 1 1 d . . .
C2 C -0.0279(3) 0.2526(3) 0.7547(3) 0.0286(8) Uani 1 1 d . . .
H2 H -0.0742 0.2299 0.7325 0.034 Uiso 1 1 d R . .
C3 C -0.0908(3) 0.3461(3) 0.7841(3) 0.0285(8) Uani 1 1 d . . .
H3 H -0.1655 0.3705 0.7722 0.034 Uiso 1 1 d R . .
C4 C -0.0726(3) 0.4134(3) 0.8263(3) 0.0293(8) Uani 1 1 d . . .
C5 C 0.0237(4) 0.4043(3) 0.8576(3) 0.0319(9) Uani 1 1 d . . .
H5 H 0.0108 0.4599 0.8846 0.038 Uiso 1 1 d R . .
C6 C 0.1326(4) 0.3334(3) 0.8598(3) 0.0322(9) Uani 1 1 d . . .
H6 H 0.1722 0.3507 0.8919 0.039 Uiso 1 1 d R . .
C7 C 0.1978(4) 0.2440(3) 0.8269(3) 0.0313(9) Uani 1 1 d . . .
H7 H 0.273 0.2189 0.8378 0.038 Uiso 1 1 d R . .
C8 C 0.1785(4) 0.1834(3) 0.7804(3) 0.0321(9) Uani 1 1 d . . .
H8 H 0.245 0.1284 0.767 0.039 Uiso 1 1 d R . .
C9 C 0.0379(4) -0.0561(3) 0.8437(3) 0.0430(11) Uani 1 1 d . . .
H9 H 0.0492 -0.1262 0.8308 0.052 Uiso 1 1 calc R . .
C10 C 0.1040(5) -0.0826(4) 0.9178(3) 0.0514(12) Uani 1 1 d . . .
H10A H 0.1871 -0.1137 0.8923 0.077 Uiso 1 1 calc R . .
H10B H 0.067 -0.1368 0.9799 0.077 Uiso 1 1 calc R . .
H10C H 0.1 -0.0143 0.9282 0.077 Uiso 1 1 calc R . .
C11 C -0.0954(4) -0.0227(4) 0.8874(3) 0.0497(12) Uani 1 1 d . . .
H11A H -0.1371 -0.0152 0.8426 0.075 Uiso 1 1 calc R . .
H11B H -0.1103 0.0485 0.897 0.075 Uiso 1 1 calc R . .
H11C H -0.124 -0.0799 0.9504 0.075 Uiso 1 1 calc R . .
C12 C 0.2659(4) -0.0021(4) 0.6736(3) 0.0453(11) Uani 1 1 d . . .
H12 H 0.2998 -0.021 0.7279 0.054 Uiso 1 1 calc R . .
C13 C 0.2889(5) -0.1122(4) 0.6548(5) 0.0664(16) Uani 1 1 d . . .
H13A H 0.244 -0.1657 0.7126 0.1 Uiso 1 1 calc R . .
H13B H 0.3737 -0.1427 0.6415 0.1 Uiso 1 1 calc R . .
H13C H 0.2635 -0.098 0.5983 0.1 Uiso 1 1 calc R . .
C14 C 0.3391(5) 0.0805(5) 0.5855(4) 0.0616(15) Uani 1 1 d . . .
H14A H 0.3207 0.1513 0.5965 0.092 Uiso 1 1 calc R . .
H14B H 0.3199 0.0924 0.5267 0.092 Uiso 1 1 calc R . .
H14C H 0.4237 0.0507 0.5768 0.092 Uiso 1 1 calc R . .
C15 C 0.0149(4) 0.0752(3) 0.6369(3) 0.0372(10) Uani 1 1 d . . .
H15 H -0.062 0.1235 0.657 0.045 Uiso 1 1 calc R . .
C16 C 0.0752(5) 0.1372(4) 0.5295(3) 0.0543(13) Uani 1 1 d . . .
H16A H 0.0944 0.206 0.524 0.082 Uiso 1 1 calc R . .
H16B H 0.0215 0.1554 0.4908 0.082 Uiso 1 1 calc R . .
H16C H 0.1482 0.0901 0.505 0.082 Uiso 1 1 calc R . .
C17 C -0.0159(5) -0.0319(4) 0.6450(4) 0.0544(13) Uani 1 1 d . . .
H17A H -0.0605 -0.0686 0.7127 0.082 Uiso 1 1 calc R . .
H17B H 0.0572 -0.0819 0.6255 0.082 Uiso 1 1 calc R . .
H17C H -0.0642 -0.0136 0.6019 0.082 Uiso 1 1 calc R . .
C18 C -0.3128(4) 0.4228(4) 0.9774(3) 0.0394(10) Uani 1 1 d . . .
H18 H -0.389 0.4726 0.9964 0.047 Uiso 1 1 calc R . .
C19 C -0.3431(4) 0.3317(4) 0.9591(4) 0.0511(12) Uani 1 1 d . . .
H19A H -0.3742 0.3653 0.9028 0.077 Uiso 1 1 calc R . .
H19B H -0.4031 0.2943 1.0171 0.077 Uiso 1 1 calc R . .
H19C H -0.2715 0.2774 0.9457 0.077 Uiso 1 1 calc R . .
C20 C -0.2631(5) 0.3706(4) 1.0650(3) 0.0520(12) Uani 1 1 d . . .
H20A H -0.2622 0.4292 1.0866 0.078 Uiso 1 1 calc R . .
H20B H -0.1822 0.3312 1.0456 0.078 Uiso 1 1 calc R . .
H20C H -0.3132 0.3181 1.1187 0.078 Uiso 1 1 calc R . .
C21 C -0.2869(4) 0.5914(4) 0.7663(3) 0.0384(10) Uani 1 1 d . . .
H21 H -0.2668 0.5422 0.7271 0.046 Uiso 1 1 calc R . .
C22 C -0.2421(5) 0.7005(4) 0.6948(3) 0.0525(13) Uani 1 1 d . . .
H22A H -0.1553 0.6866 0.671 0.079 Uiso 1 1 calc R . .
H22B H -0.2681 0.7548 0.7284 0.079 Uiso 1 1 calc R . .
H22C H -0.2742 0.7298 0.6394 0.079 Uiso 1 1 calc R . .
C23 C -0.4218(4) 0.6148(4) 0.8042(4) 0.0541(13) Uani 1 1 d . . .
H23A H -0.452 0.5444 0.8431 0.081 Uiso 1 1 calc R . .
H23B H -0.4544 0.654 0.7488 0.081 Uiso 1 1 calc R . .
H23C H -0.4458 0.661 0.8451 0.081 Uiso 1 1 calc R . .
C24 C -0.1786(4) 0.6100(4) 0.9111(3) 0.0448(11) Uani 1 1 d . . .
H24 H -0.1457 0.5603 0.9667 0.054 Uiso 1 1 calc R . .
C25 C -0.2931(5) 0.6798(4) 0.9553(4) 0.0572(14) Uani 1 1 d . . .
H25A H -0.3481 0.6303 1.0068 0.086 Uiso 1 1 calc R . .
H25B H -0.3301 0.7301 0.9041 0.086 Uiso 1 1 calc R . .
H25C H -0.2743 0.7234 0.9833 0.086 Uiso 1 1 calc R . .
C26 C -0.0859(5) 0.6858(4) 0.8392(5) 0.0684(16) Uani 1 1 d . . .
H26A H -0.0149 0.6419 0.8083 0.103 Uiso 1 1 calc R . .
H26B H -0.0649 0.7188 0.8749 0.103 Uiso 1 1 calc R . .
H26C H -0.1192 0.7451 0.7889 0.103 Uiso 1 1 calc R . .
C27 C 0.3417(4) 0.4427(4) 0.5230(3) 0.0423(11) Uani 1 1 d . . .
C28 C 0.3690(4) 0.4125(4) 0.6107(4) 0.0487(12) Uani 1 1 d . . .
C29 C 0.3091(4) 0.4992(5) 0.6512(3) 0.0523(13) Uani 1 1 d . . .
C30 C 0.2469(4) 0.5800(4) 0.5880(3) 0.0437(11) Uani 1 1 d . . .
C31 C 0.2668(4) 0.5460(3) 0.5090(3) 0.0354(9) Uani 1 1 d . . .
C32 C 0.3933(5) 0.3826(5) 0.4497(4) 0.0660(16) Uani 1 1 d . . .
H32A H 0.4427 0.3123 0.476 0.099 Uiso 1 1 calc R . .
H32B H 0.4417 0.4291 0.3884 0.099 Uiso 1 1 calc R . .
H32C H 0.3288 0.3675 0.4374 0.099 Uiso 1 1 calc R . .
C33 C 0.4587(5) 0.3125(5) 0.6447(5) 0.086(2) Uani 1 1 d . . .
H33A H 0.463 0.308 0.7072 0.128 Uiso 1 1 calc R . .
H33B H 0.5366 0.3201 0.5959 0.128 Uiso 1 1 calc R . .
H33C H 0.4345 0.2448 0.6532 0.128 Uiso 1 1 calc R . .
C34 C 0.3234(7) 0.5098(7) 0.7378(4) 0.105(3) Uani 1 1 d . . .
H34A H 0.371 0.4416 0.7698 0.158 Uiso 1 1 calc R . .
H34B H 0.2452 0.5214 0.7842 0.158 Uiso 1 1 calc R . .
H34C H 0.3633 0.5732 0.7157 0.158 Uiso 1 1 calc R . .
C35 C 0.1776(6) 0.6904(5) 0.5988(5) 0.084(2) Uani 1 1 d . . .
H35A H 0.1421 0.7321 0.5453 0.126 Uiso 1 1 calc R . .
H35B H 0.231 0.7333 0.5967 0.126 Uiso 1 1 calc R . .
H35C H 0.1148 0.6771 0.6615 0.126 Uiso 1 1 calc R . .
C36 C 0.2283(5) 0.6164(4) 0.4192(4) 0.0570(14) Uani 1 1 d . . .
H36A H 0.1761 0.6844 0.4287 0.086 Uiso 1 1 calc R . .
H36B H 0.1855 0.5747 0.4074 0.086 Uiso 1 1 calc R . .
H36C H 0.2981 0.6359 0.3627 0.086 Uiso 1 1 calc R . .
C101 C 0.4242(6) 0.9070(4) 0.1726(5) 0.0663(16) Uani 1 1 d . . .
C102 C 0.5276(6) 0.9553(5) 0.1183(5) 0.0764(19) Uani 1 1 d . . .
H102 H 0.58 0.9397 0.0612 0.092 Uiso 1 1 calc R . .
C103 C 0.5506(7) 1.0263(6) 0.1508(7) 0.092(2) Uani 1 1 d . . .
H103 H 0.6201 1.0592 0.1151 0.111 Uiso 1 1 calc R . .
C104 C 0.4753(8) 1.0508(6) 0.2336(7) 0.098(3) Uani 1 1 d . . .
H104 H 0.4925 1.1006 0.2538 0.117 Uiso 1 1 calc R . .
C105 C 0.3747(7) 1.0018(6) 0.2866(7) 0.096(2) Uani 1 1 d . . .
H105 H 0.3227 1.0165 0.3442 0.115 Uiso 1 1 calc R . .
C106 C 0.3509(6) 0.9318(5) 0.2548(5) 0.0743(17) Uani 1 1 d . . .
H106 H 0.2812 0.8992 0.2909 0.089 Uiso 1 1 calc R . .
C107 C 0.3983(7) 0.8296(6) 0.1405(5) 0.090(2) Uani 1 1 d . . .
H10D H 0.4605 0.8228 0.0809 0.135 Uiso 1 1 calc R . .
H10E H 0.3215 0.8584 0.1273 0.135 Uiso 1 1 calc R . .
H10F H 0.3957 0.7565 0.1922 0.135 Uiso 1 1 calc R . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 O2 2.473(3) . ?
Th1 O1 2.475(3) . ?
Th1 C3 2.709(4) . ?
Th1 C2 2.723(4) . ?
Th1 C8 2.727(4) . ?
Th1 C7 2.748(4) . ?
Th1 C5 2.751(4) . ?
Th1 C4 2.758(4) . ?
Th1 C6 2.768(4) . ?
Th1 C1 2.770(4) . ?
Th1 C30 2.796(4) . ?
Th1 C31 2.799(4) . ?
Si1 C15 1.898(4) . ?
Si1 C12 1.901(5) . ?
Si1 C9 1.910(4) . ?
Si1 C1 1.910(4) . ?
Si2 C21 1.899(4) . ?
Si2 C24 1.904(5) . ?
Si2 C18 1.901(4) . ?
Si2 C4 1.903(4) . ?
O1 C001 1.263(4) . ?
O2 C001 1.260(4) 2_566 ?
C1 C8 1.421(5) . ?
C1 C2 1.419(5) . ?
C001 O2 1.260(4) 2_566 ?
C001 C001 1.518(7) 2_566 ?
C2 C3 1.420(5) . ?
C2 H2 0.943 . ?
C3 C4 1.427(5) . ?
C3 H3 0.9466 . ?
C4 C5 1.410(5) . ?
C5 C6 1.403(6) . ?
C5 H5 0.9471 . ?
C6 C7 1.405(5) . ?
C6 H6 0.949 . ?
C7 C8 1.411(5) . ?
C7 H7 0.9472 . ?
C8 H8 0.9492 . ?
C9 C11 1.531(7) . ?
C9 C10 1.537(6) . ?
C9 H9 1 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 C14 1.527(7) . ?
C12 C13 1.547(6) . ?
C12 H12 1 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 C16 1.531(6) . ?
C15 C17 1.535(6) . ?
C15 H15 1 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 C20 1.534(6) . ?
C18 C19 1.536(6) . ?
C18 H18 1 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 C23 1.526(6) . ?
C21 C22 1.534(6) . ?
C21 H21 1 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 C26 1.542(7) . ?
C24 C25 1.539(6) . ?
C24 H24 1 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 C31 1.401(6) . ?
C27 C28 1.411(6) . ?
C27 C32 1.512(7) . ?
C28 C29 1.431(7) . ?
C28 C33 1.512(7) . ?
C29 C30 1.396(7) . ?
C29 C34 1.505(7) . ?
C30 C31 1.408(6) . ?
C30 C35 1.515(7) . ?
C31 C36 1.501(6) . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C101 C106 1.374(9) . ?
C101 C102 1.409(8) . ?
C101 C107 1.478(8) . ?
C102 C103 1.385(10) . ?
C102 H102 0.95 . ?
C103 C104 1.387(11) . ?
C103 H103 0.95 . ?
C104 C105 1.385(11) . ?
C104 H104 0.95 . ?
C105 C106 1.372(9) . ?
C105 H105 0.95 . ?
C106 H106 0.95 . ?
C107 H10D 0.98 . ?
C107 H10E 0.98 . ?
C107 H10F 0.98 . ?

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
O2 Th1 O1 64.73(8) . . ?
O2 Th1 C3 93.95(10) . . ?
O1 Th1 C3 77.30(10) . . ?
O2 Th1 C2 78.76(10) . . ?
O1 Th1 C2 94.32(10) . . ?
C3 Th1 C2 30.30(11) . . ?
O2 Th1 C8 102.52(10) . . ?
O1 Th1 C8 150.46(11) . . ?
C3 Th1 C8 77.22(12) . . ?
C2 Th1 C8 56.31(12) . . ?
O2 Th1 C7 131.71(10) . . ?
O1 Th1 C7 156.08(11) . . ?
C3 Th1 C7 83.64(12) . . ?
C2 Th1 C7 75.46(11) . . ?
C8 Th1 C7 29.87(11) . . ?
O2 Th1 C5 149.72(11) . . ?
O1 Th1 C5 100.22(10) . . ?
C3 Th1 C5 56.17(12) . . ?
C2 Th1 C5 76.33(11) . . ?
C8 Th1 C5 77.46(12) . . ?
C7 Th1 C5 56.63(12) . . ?
O2 Th1 C4 120.41(10) . . ?
O1 Th1 C4 78.92(10) . . ?
C3 Th1 C4 30.25(11) . . ?
C2 Th1 C4 57.92(11) . . ?
C8 Th1 C4 86.49(12) . . ?
C7 Th1 C4 77.34(12) . . ?
C5 Th1 C4 29.66(11) . . ?
O2 Th1 C6 157.79(10) . . ?
O1 Th1 C6 129.00(10) . . ?
C3 Th1 C6 75.14(12) . . ?
C2 Th1 C6 82.49(11) . . ?
C8 Th1 C6 56.59(11) . . ?
C7 Th1 C6 29.52(11) . . ?
C5 Th1 C6 29.44(12) . . ?
C4 Th1 C6 56.35(12) . . ?
O2 Th1 C1 81.14(10) . . ?
O1 Th1 C1 121.06(10) . . ?
C3 Th1 C1 57.92(11) . . ?
C2 Th1 C1 29.93(11) . . ?
C8 Th1 C1 29.95(11) . . ?
C7 Th1 C1 56.86(11) . . ?
C5 Th1 C1 85.73(11) . . ?
C4 Th1 C1 79.47(11) . . ?
C6 Th1 C1 76.67(11) . . ?
O2 Th1 C30 102.49(11) . . ?
O1 Th1 C30 77.29(12) . . ?
C3 Th1 C30 139.93(12) . . ?
C2 Th1 C30 169.73(12) . . ?
C8 Th1 C30 132.25(13) . . ?
C7 Th1 C30 109.97(13) . . ?
C5 Th1 C30 99.11(13) . . ?
C4 Th1 C30 113.92(12) . . ?
C6 Th1 C30 98.09(13) . . ?
C1 Th1 C30 160.13(13) . . ?
O2 Th1 C31 74.66(10) . . ?
O1 Th1 C31 72.88(11) . . ?
C3 Th1 C31 150.15(12) . . ?
C2 Th1 C31 153.36(12) . . ?
C8 Th1 C31 131.75(12) . . ?
C7 Th1 C31 124.65(12) . . ?
C5 Th1 C31 128.17(12) . . ?
C4 Th1 C31 137.44(12) . . ?
C6 Th1 C31 123.83(12) . . ?
C1 Th1 C31 142.72(12) . . ?
C30 Th1 C31 29.14(12) . . ?
C15 Si1 C12 112.8(2) . . ?
C15 Si1 C9 107.4(2) . . ?
C12 Si1 C9 108.0(2) . . ?
C15 Si1 C1 112.41(18) . . ?
C12 Si1 C1 109.94(19) . . ?
C9 Si1 C1 105.96(18) . . ?
C21 Si2 C24 112.8(2) . . ?
C21 Si2 C18 109.5(2) . . ?
C24 Si2 C18 105.1(2) . . ?
C21 Si2 C4 111.59(18) . . ?
C24 Si2 C4 112.02(19) . . ?
C18 Si2 C4 105.30(18) . . ?
C001 O1 Th1 120.7(2) . . ?
C001 O2 Th1 120.6(2) 2_566 . ?
C8 C1 C2 129.8(4) . . ?
C8 C1 Si1 113.4(3) . . ?
C2 C1 Si1 115.7(3) . . ?
C8 C1 Th1 73.3(2) . . ?
C2 C1 Th1 73.2(2) . . ?
Si1 C1 Th1 144.53(18) . . ?
O2 C001 O1 126.8(3) 2_566 . ?
O2 C001 C001 116.9(4) 2_566 2_566 ?
O1 C001 C001 116.3(4) . 2_566 ?
C1 C2 C3 138.3(4) . . ?
C1 C2 Th1 76.8(2) . . ?
C3 C2 Th1 74.3(2) . . ?
C1 C2 H2 110.9 . . ?
C3 C2 H2 110.8 . . ?
Th1 C2 H2 134.9 . . ?
C2 C3 C4 137.6(4) . . ?
C2 C3 Th1 75.4(2) . . ?
C4 C3 Th1 76.8(2) . . ?
C2 C3 H3 111 . . ?
C4 C3 H3 111.4 . . ?
Th1 C3 H3 131.6 . . ?
C5 C4 C3 129.9(4) . . ?
C5 C4 Si2 115.4(3) . . ?
C3 C4 Si2 113.6(3) . . ?
C5 C4 Th1 74.9(2) . . ?
C3 C4 Th1 73.0(2) . . ?
Si2 C4 Th1 141.72(18) . . ?
C6 C5 C4 136.1(4) . . ?
C6 C5 Th1 75.9(2) . . ?
C4 C5 Th1 75.4(2) . . ?
C6 C5 H5 112.4 . . ?
C4 C5 H5 111.5 . . ?
Th1 C5 H5 132.1 . . ?
C5 C6 C7 136.6(4) . . ?
C5 C6 Th1 74.6(2) . . ?
C7 C6 Th1 74.5(2) . . ?
C5 C6 H6 111.2 . . ?
C7 C6 H6 112.2 . . ?
Th1 C6 H6 136 . . ?
C6 C7 C8 135.3(4) . . ?
C6 C7 Th1 76.0(2) . . ?
C8 C7 Th1 74.2(2) . . ?
C6 C7 H7 112.5 . . ?
C8 C7 H7 112.2 . . ?
Th1 C7 H7 131.7 . . ?
C7 C8 C1 136.1(4) . . ?
C7 C8 Th1 75.9(2) . . ?
C1 C8 Th1 76.7(2) . . ?
C7 C8 H8 111.7 . . ?
C1 C8 H8 112.1 . . ?
Th1 C8 H8 130.3 . . ?
C11 C9 C10 110.6(4) . . ?
C11 C9 Si1 112.5(3) . . ?
C10 C9 Si1 111.8(3) . . ?
C11 C9 H9 107.2 . . ?
C10 C9 H9 107.2 . . ?
Si1 C9 H9 107.2 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 C12 C13 110.0(4) . . ?
C14 C12 Si1 116.2(3) . . ?
C13 C12 Si1 113.4(4) . . ?
C14 C12 H12 105.4 . . ?
C13 C12 H12 105.4 . . ?
Si1 C12 H12 105.4 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C17 109.3(3) . . ?
C16 C15 Si1 113.1(3) . . ?
C17 C15 Si1 113.9(3) . . ?
C16 C15 H15 106.7 . . ?
C17 C15 H15 106.7 . . ?
Si1 C15 H15 106.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C18 C19 109.7(4) . . ?
C20 C18 Si2 111.7(3) . . ?
C19 C18 Si2 114.0(3) . . ?
C20 C18 H18 107 . . ?
C19 C18 H18 107 . . ?
Si2 C18 H18 107 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C21 C22 108.8(4) . . ?
C23 C21 Si2 114.4(3) . . ?
C22 C21 Si2 113.5(3) . . ?
C23 C21 H21 106.5 . . ?
C22 C21 H21 106.5 . . ?
Si2 C21 H21 106.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C24 C25 109.8(4) . . ?
C26 C24 Si2 117.5(3) . . ?
C25 C24 Si2 111.6(3) . . ?
C26 C24 H24 105.7 . . ?
C25 C24 H24 105.7 . . ?
Si2 C24 H24 105.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C31 C27 C28 108.1(4) . . ?
C31 C27 C32 124.6(5) . . ?
C28 C27 C32 127.0(5) . . ?
C31 C27 Th1 75.0(2) . . ?
C28 C27 Th1 76.0(3) . . ?
C32 C27 Th1 120.2(3) . . ?
C27 C28 C29 107.7(4) . . ?
C27 C28 C33 123.8(5) . . ?
C29 C28 C33 128.1(5) . . ?
C27 C28 Th1 75.0(2) . . ?
C29 C28 Th1 75.1(2) . . ?
C33 C28 Th1 121.8(3) . . ?
C30 C29 C28 107.2(4) . . ?
C30 C29 C34 125.7(6) . . ?
C28 C29 C34 126.6(6) . . ?
C30 C29 Th1 74.7(2) . . ?
C28 C29 Th1 75.6(2) . . ?
C34 C29 Th1 121.9(3) . . ?
C29 C30 C31 108.9(4) . . ?
C29 C30 C35 125.2(5) . . ?
C31 C30 C35 125.6(5) . . ?
C29 C30 Th1 76.6(3) . . ?
C31 C30 Th1 75.6(2) . . ?
C35 C30 Th1 118.2(3) . . ?
C27 C31 C30 108.0(4) . . ?
C27 C31 C36 126.3(4) . . ?
C30 C31 C36 125.2(4) . . ?
C27 C31 Th1 76.1(2) . . ?
C30 C31 Th1 75.3(2) . . ?
C36 C31 Th1 121.4(3) . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C106 C101 C102 119.2(6) . . ?
C106 C101 C107 121.6(7) . . ?
C102 C101 C107 119.2(7) . . ?
C103 C102 C101 118.0(7) . . ?
C103 C102 H102 121 . . ?
C101 C102 H102 121 . . ?
C104 C103 C102 122.1(8) . . ?
C104 C103 H103 118.9 . . ?
C102 C103 H103 118.9 . . ?
C105 C104 C103 119.1(7) . . ?
C105 C104 H104 120.4 . . ?
C103 C104 H104 120.4 . . ?
C106 C105 C104 119.2(8) . . ?
C106 C105 H105 120.4 . . ?
C104 C105 H105 120.4 . . ?
C105 C106 C101 122.5(7) . . ?
C105 C106 H106 118.8 . . ?
C101 C106 H106 118.8 . . ?
C101 C107 H10D 109.5 . . ?
C101 C107 H10E 109.5 . . ?
H10D C107 H10E 109.5 . . ?
C101 C107 H10F 109.5 . . ?
H10D C107 H10F 109.5 . . ?
H10E C107 H10F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Th1 O1 C001 7.0(2) . . . . ?
C3 Th1 O1 C001 -93.7(3) . . . . ?
C2 Th1 O1 C001 -68.4(3) . . . . ?
C8 Th1 O1 C001 -62.7(4) . . . . ?
C7 Th1 O1 C001 -131.7(3) . . . . ?
C5 Th1 O1 C001 -145.3(3) . . . . ?
C4 Th1 O1 C001 -124.6(3) . . . . ?
C6 Th1 O1 C001 -152.3(3) . . . . ?
C1 Th1 O1 C001 -54.1(3) . . . . ?
C30 Th1 O1 C001 117.6(3) . . . . ?
C31 Th1 O1 C001 87.7(3) . . . . ?
O1 Th1 O2 C001 -7.5(3) . . . 2_566 ?
C3 Th1 O2 C001 66.5(3) . . . 2_566 ?
C2 Th1 O2 C001 92.8(3) . . . 2_566 ?
C8 Th1 O2 C001 144.3(3) . . . 2_566 ?
C7 Th1 O2 C001 151.5(3) . . . 2_566 ?
C5 Th1 O2 C001 57.7(4) . . . 2_566 ?
C4 Th1 O2 C001 51.0(3) . . . 2_566 ?
C6 Th1 O2 C001 125.8(3) . . . 2_566 ?
C1 Th1 O2 C001 123.2(3) . . . 2_566 ?
C30 Th1 O2 C001 -76.7(3) . . . 2_566 ?
C31 Th1 O2 C001 -85.5(3) . . . 2_566 ?
C15 Si1 C1 C8 -157.7(3) . . . . ?
C12 Si1 C1 C8 -31.1(3) . . . . ?
C9 Si1 C1 C8 85.3(3) . . . . ?
C15 Si1 C1 C2 33.4(3) . . . . ?
C12 Si1 C1 C2 159.9(3) . . . . ?
C9 Si1 C1 C2 -83.7(3) . . . . ?
C15 Si1 C1 Th1 -63.8(4) . . . . ?
C12 Si1 C1 Th1 62.8(4) . . . . ?
C9 Si1 C1 Th1 179.2(3) . . . . ?
O2 Th1 C1 C8 135.2(2) . . . . ?
O1 Th1 C1 C8 -171.5(2) . . . . ?
C3 Th1 C1 C8 -124.4(3) . . . . ?
C2 Th1 C1 C8 -141.9(3) . . . . ?
C7 Th1 C1 C8 -19.7(2) . . . . ?
C5 Th1 C1 C8 -72.2(2) . . . . ?
C4 Th1 C1 C8 -101.4(2) . . . . ?
C6 Th1 C1 C8 -43.8(2) . . . . ?
C30 Th1 C1 C8 32.9(5) . . . . ?
C31 Th1 C1 C8 85.5(3) . . . . ?
O2 Th1 C1 C2 -82.8(2) . . . . ?
O1 Th1 C1 C2 -29.6(2) . . . . ?
C3 Th1 C1 C2 17.5(2) . . . . ?
C8 Th1 C1 C2 141.9(3) . . . . ?
C7 Th1 C1 C2 122.2(2) . . . . ?
C5 Th1 C1 C2 69.8(2) . . . . ?
C4 Th1 C1 C2 40.5(2) . . . . ?
C6 Th1 C1 C2 98.2(2) . . . . ?
C30 Th1 C1 C2 174.9(3) . . . . ?
C31 Th1 C1 C2 -132.5(2) . . . . ?
O2 Th1 C1 Si1 28.2(3) . . . . ?
O1 Th1 C1 Si1 81.4(3) . . . . ?
C3 Th1 C1 Si1 128.5(4) . . . . ?
C2 Th1 C1 Si1 111.0(4) . . . . ?
C8 Th1 C1 Si1 -107.1(4) . . . . ?
C7 Th1 C1 Si1 -126.8(4) . . . . ?
C5 Th1 C1 Si1 -179.2(3) . . . . ?
C4 Th1 C1 Si1 151.5(3) . . . . ?
C6 Th1 C1 Si1 -150.8(3) . . . . ?
C30 Th1 C1 Si1 -74.1(5) . . . . ?
C31 Th1 C1 Si1 -21.5(4) . . . . ?
Th1 O1 C001 O2 172.9(3) . . . 2_566 ?
Th1 O1 C001 C001 -6.2(5) . . . 2_566 ?
C8 C1 C2 C3 3.1(8) . . . . ?
Si1 C1 C2 C3 169.9(4) . . . . ?
Th1 C1 C2 C3 -47.1(5) . . . . ?
C8 C1 C2 Th1 50.2(4) . . . . ?
Si1 C1 C2 Th1 -143.0(2) . . . . ?
O2 Th1 C2 C1 91.8(2) . . . . ?
O1 Th1 C2 C1 154.9(2) . . . . ?
C3 Th1 C2 C1 -149.6(3) . . . . ?
C8 Th1 C2 C1 -21.7(2) . . . . ?
C7 Th1 C2 C1 -47.0(2) . . . . ?
C5 Th1 C2 C1 -105.6(2) . . . . ?
C4 Th1 C2 C1 -131.0(3) . . . . ?
C6 Th1 C2 C1 -76.3(2) . . . . ?
C30 Th1 C2 C1 -170.2(6) . . . . ?
C31 Th1 C2 C1 95.4(3) . . . . ?
O2 Th1 C2 C3 -118.7(2) . . . . ?
O1 Th1 C2 C3 -55.5(2) . . . . ?
C8 Th1 C2 C3 127.9(3) . . . . ?
C7 Th1 C2 C3 102.5(2) . . . . ?
C5 Th1 C2 C3 44.0(2) . . . . ?
C4 Th1 C2 C3 18.6(2) . . . . ?
C6 Th1 C2 C3 73.3(2) . . . . ?
C1 Th1 C2 C3 149.6(3) . . . . ?
C30 Th1 C2 C3 -20.6(8) . . . . ?
C31 Th1 C2 C3 -115.0(3) . . . . ?
C1 C2 C3 C4 -2.7(8) . . . . ?
Th1 C2 C3 C4 -50.6(5) . . . . ?
C1 C2 C3 Th1 47.8(5) . . . . ?
O2 Th1 C3 C2 59.6(2) . . . . ?
O1 Th1 C3 C2 122.6(2) . . . . ?
C8 Th1 C3 C2 -42.3(2) . . . . ?
C7 Th1 C3 C2 -71.9(2) . . . . ?
C5 Th1 C3 C2 -125.7(3) . . . . ?
C4 Th1 C3 C2 -147.6(3) . . . . ?
C6 Th1 C3 C2 -100.7(2) . . . . ?
C1 Th1 C3 C2 -17.3(2) . . . . ?
C30 Th1 C3 C2 174.4(2) . . . . ?
C31 Th1 C3 C2 125.3(3) . . . . ?
O2 Th1 C3 C4 -152.7(2) . . . . ?
O1 Th1 C3 C4 -89.7(2) . . . . ?
C2 Th1 C3 C4 147.6(3) . . . . ?
C8 Th1 C3 C4 105.3(2) . . . . ?
C7 Th1 C3 C4 75.7(2) . . . . ?
C5 Th1 C3 C4 22.0(2) . . . . ?
C6 Th1 C3 C4 46.9(2) . . . . ?
C1 Th1 C3 C4 130.3(3) . . . . ?
C30 Th1 C3 C4 -38.0(3) . . . . ?
C31 Th1 C3 C4 -87.1(3) . . . . ?
C2 C3 C4 C5 -2.1(8) . . . . ?
Th1 C3 C4 C5 -52.3(4) . . . . ?
C2 C3 C4 Si2 -170.2(4) . . . . ?
Th1 C3 C4 Si2 139.7(2) . . . . ?
C2 C3 C4 Th1 50.2(5) . . . . ?
C21 Si2 C4 C5 142.7(3) . . . . ?
C24 Si2 C4 C5 15.1(4) . . . . ?
C18 Si2 C4 C5 -98.6(3) . . . . ?
C21 Si2 C4 C3 -47.4(3) . . . . ?
C24 Si2 C4 C3 -175.0(3) . . . . ?
C18 Si2 C4 C3 71.3(3) . . . . ?
C21 Si2 C4 Th1 44.8(4) . . . . ?
C24 Si2 C4 Th1 -82.8(3) . . . . ?
C18 Si2 C4 Th1 163.5(3) . . . . ?
O2 Th1 C4 C5 173.1(2) . . . . ?
O1 Th1 C4 C5 -135.2(2) . . . . ?
C3 Th1 C4 C5 141.1(3) . . . . ?
C2 Th1 C4 C5 122.5(3) . . . . ?
C8 Th1 C4 C5 70.6(2) . . . . ?
C7 Th1 C4 C5 41.9(2) . . . . ?
C6 Th1 C4 C5 19.1(2) . . . . ?
C1 Th1 C4 C5 100.0(2) . . . . ?
C30 Th1 C4 C5 -64.6(3) . . . . ?
C31 Th1 C4 C5 -86.2(3) . . . . ?
O2 Th1 C4 C3 32.0(2) . . . . ?
O1 Th1 C4 C3 83.7(2) . . . . ?
C2 Th1 C4 C3 -18.6(2) . . . . ?
C8 Th1 C4 C3 -70.5(2) . . . . ?
C7 Th1 C4 C3 -99.2(2) . . . . ?
C5 Th1 C4 C3 -141.1(3) . . . . ?
C6 Th1 C4 C3 -122.0(3) . . . . ?
C1 Th1 C4 C3 -41.1(2) . . . . ?
C30 Th1 C4 C3 154.3(2) . . . . ?
C31 Th1 C4 C3 132.7(2) . . . . ?
O2 Th1 C4 Si2 -74.8(3) . . . . ?
O1 Th1 C4 Si2 -23.1(3) . . . . ?
C3 Th1 C4 Si2 -106.8(4) . . . . ?
C2 Th1 C4 Si2 -125.4(3) . . . . ?
C8 Th1 C4 Si2 -177.3(3) . . . . ?
C7 Th1 C4 Si2 154.0(3) . . . . ?
C5 Th1 C4 Si2 112.1(4) . . . . ?
C6 Th1 C4 Si2 131.2(3) . . . . ?
C1 Th1 C4 Si2 -147.9(3) . . . . ?
C30 Th1 C4 Si2 47.5(3) . . . . ?
C31 Th1 C4 Si2 25.9(4) . . . . ?
C3 C4 C5 C6 0.8(8) . . . . ?
Si2 C4 C5 C6 168.7(4) . . . . ?
Th1 C4 C5 C6 -50.8(5) . . . . ?
C3 C4 C5 Th1 51.6(4) . . . . ?
Si2 C4 C5 Th1 -140.5(2) . . . . ?
O2 Th1 C5 C6 134.5(2) . . . . ?
O1 Th1 C5 C6 -168.9(2) . . . . ?
C3 Th1 C5 C6 124.0(3) . . . . ?
C2 Th1 C5 C6 99.1(2) . . . . ?
C8 Th1 C5 C6 41.1(2) . . . . ?
C7 Th1 C5 C6 17.6(2) . . . . ?
C4 Th1 C5 C6 146.4(4) . . . . ?
C1 Th1 C5 C6 70.2(2) . . . . ?
C30 Th1 C5 C6 -90.3(2) . . . . ?
C31 Th1 C5 C6 -92.7(3) . . . . ?
O2 Th1 C5 C4 -11.9(3) . . . . ?
O1 Th1 C5 C4 44.7(2) . . . . ?
C3 Th1 C5 C4 -22.4(2) . . . . ?
C2 Th1 C5 C4 -47.4(2) . . . . ?
C8 Th1 C5 C4 -105.3(2) . . . . ?
C7 Th1 C5 C4 -128.8(3) . . . . ?
C6 Th1 C5 C4 -146.4(4) . . . . ?
C1 Th1 C5 C4 -76.2(2) . . . . ?
C30 Th1 C5 C4 123.3(2) . . . . ?
C31 Th1 C5 C4 120.8(2) . . . . ?
C4 C5 C6 C7 4.6(9) . . . . ?
Th1 C5 C6 C7 -46.0(5) . . . . ?
C4 C5 C6 Th1 50.6(5) . . . . ?
O2 Th1 C6 C5 -108.0(3) . . . . ?
O1 Th1 C6 C5 14.1(3) . . . . ?
C3 Th1 C6 C5 -45.4(2) . . . . ?
C2 Th1 C6 C5 -75.4(2) . . . . ?
C8 Th1 C6 C5 -129.7(3) . . . . ?
C7 Th1 C6 C5 -149.1(4) . . . . ?
C4 Th1 C6 C5 -19.2(2) . . . . ?
C1 Th1 C6 C5 -105.3(2) . . . . ?
C30 Th1 C6 C5 94.2(2) . . . . ?
C31 Th1 C6 C5 109.0(2) . . . . ?
O2 Th1 C6 C7 41.1(4) . . . . ?
O1 Th1 C6 C7 163.2(2) . . . . ?
C3 Th1 C6 C7 103.7(2) . . . . ?
C2 Th1 C6 C7 73.7(2) . . . . ?
C8 Th1 C6 C7 19.3(2) . . . . ?
C5 Th1 C6 C7 149.1(4) . . . . ?
C4 Th1 C6 C7 129.9(3) . . . . ?
C1 Th1 C6 C7 43.8(2) . . . . ?
C30 Th1 C6 C7 -116.7(2) . . . . ?
C31 Th1 C6 C7 -101.9(2) . . . . ?
C5 C6 C7 C8 -3.4(8) . . . . ?
Th1 C6 C7 C8 -49.4(5) . . . . ?
C5 C6 C7 Th1 46.1(5) . . . . ?
O2 Th1 C7 C6 -160.5(2) . . . . ?
O1 Th1 C7 C6 -33.7(4) . . . . ?
C3 Th1 C7 C6 -70.9(2) . . . . ?
C2 Th1 C7 C6 -100.6(2) . . . . ?
C8 Th1 C7 C6 -146.3(4) . . . . ?
C5 Th1 C7 C6 -17.6(2) . . . . ?
C4 Th1 C7 C6 -40.9(2) . . . . ?
C1 Th1 C7 C6 -126.5(3) . . . . ?
C30 Th1 C7 C6 70.2(3) . . . . ?
C31 Th1 C7 C6 98.8(3) . . . . ?
O2 Th1 C7 C8 -14.3(3) . . . . ?
O1 Th1 C7 C8 112.5(3) . . . . ?
C3 Th1 C7 C8 75.4(2) . . . . ?
C2 Th1 C7 C8 45.6(2) . . . . ?
C5 Th1 C7 C8 128.7(3) . . . . ?
C4 Th1 C7 C8 105.4(2) . . . . ?
C6 Th1 C7 C8 146.3(4) . . . . ?
C1 Th1 C7 C8 19.8(2) . . . . ?
C30 Th1 C7 C8 -143.5(2) . . . . ?
C31 Th1 C7 C8 -115.0(2) . . . . ?
C6 C7 C8 C1 -2.9(8) . . . . ?
Th1 C7 C8 C1 -52.9(5) . . . . ?
C6 C7 C8 Th1 50.0(5) . . . . ?
C2 C1 C8 C7 2.5(8) . . . . ?
Si1 C1 C8 C7 -164.5(4) . . . . ?
Th1 C1 C8 C7 52.6(5) . . . . ?
C2 C1 C8 Th1 -50.1(4) . . . . ?
Si1 C1 C8 Th1 142.8(2) . . . . ?
O2 Th1 C8 C7 169.1(2) . . . . ?
O1 Th1 C8 C7 -130.6(2) . . . . ?
C3 Th1 C8 C7 -99.6(2) . . . . ?
C2 Th1 C8 C7 -123.7(3) . . . . ?
C5 Th1 C8 C7 -41.9(2) . . . . ?
C4 Th1 C8 C7 -70.5(2) . . . . ?
C6 Th1 C8 C7 -19.1(2) . . . . ?
C1 Th1 C8 C7 -145.4(4) . . . . ?
C30 Th1 C8 C7 49.1(3) . . . . ?
C31 Th1 C8 C7 88.6(3) . . . . ?
O2 Th1 C8 C1 -45.5(2) . . . . ?
O1 Th1 C8 C1 14.8(4) . . . . ?
C3 Th1 C8 C1 45.8(2) . . . . ?
C2 Th1 C8 C1 21.7(2) . . . . ?
C7 Th1 C8 C1 145.4(4) . . . . ?
C5 Th1 C8 C1 103.5(2) . . . . ?
C4 Th1 C8 C1 74.9(2) . . . . ?
C6 Th1 C8 C1 126.3(3) . . . . ?
C30 Th1 C8 C1 -165.5(2) . . . . ?
C31 Th1 C8 C1 -126.0(2) . . . . ?
C15 Si1 C9 C11 -55.9(3) . . . . ?
C12 Si1 C9 C11 -177.8(3) . . . . ?
C1 Si1 C9 C11 64.5(3) . . . . ?
C15 Si1 C9 C10 179.0(3) . . . . ?
C12 Si1 C9 C10 57.1(4) . . . . ?
C1 Si1 C9 C10 -60.7(4) . . . . ?
C15 Si1 C12 C14 71.7(4) . . . . ?
C9 Si1 C12 C14 -169.8(4) . . . . ?
C1 Si1 C12 C14 -54.6(4) . . . . ?
C15 Si1 C12 C13 -57.3(4) . . . . ?
C9 Si1 C12 C13 61.2(4) . . . . ?
C1 Si1 C12 C13 176.4(4) . . . . ?
C12 Si1 C15 C16 -46.7(4) . . . . ?
C9 Si1 C15 C16 -165.6(3) . . . . ?
C1 Si1 C15 C16 78.3(3) . . . . ?
C12 Si1 C15 C17 78.9(4) . . . . ?
C9 Si1 C15 C17 -40.0(4) . . . . ?
C1 Si1 C15 C17 -156.2(3) . . . . ?
C21 Si2 C18 C20 -172.0(3) . . . . ?
C24 Si2 C18 C20 -50.6(4) . . . . ?
C4 Si2 C18 C20 67.9(3) . . . . ?
C21 Si2 C18 C19 62.9(4) . . . . ?
C24 Si2 C18 C19 -175.7(3) . . . . ?
C4 Si2 C18 C19 -57.3(4) . . . . ?
C24 Si2 C21 C23 -88.2(4) . . . . ?
C18 Si2 C21 C23 28.5(4) . . . . ?
C4 Si2 C21 C23 144.7(3) . . . . ?
C24 Si2 C21 C22 37.6(4) . . . . ?
C18 Si2 C21 C22 154.3(3) . . . . ?
C4 Si2 C21 C22 -89.5(3) . . . . ?
C21 Si2 C24 C26 -67.4(4) . . . . ?
C18 Si2 C24 C26 173.3(4) . . . . ?
C4 Si2 C24 C26 59.5(4) . . . . ?
C21 Si2 C24 C25 60.6(4) . . . . ?
C18 Si2 C24 C25 -58.7(4) . . . . ?
C4 Si2 C24 C25 -172.5(3) . . . . ?
O2 Th1 C27 C31 87.2(3) . . . . ?
O1 Th1 C27 C31 26.8(3) . . . . ?
C3 Th1 C27 C31 96.6(6) . . . . ?
C2 Th1 C27 C31 134.8(2) . . . . ?
C8 Th1 C27 C31 -173.3(2) . . . . ?
C7 Th1 C27 C31 -142.6(2) . . . . ?
C5 Th1 C27 C31 -87.9(3) . . . . ?
C4 Th1 C27 C31 -54.3(5) . . . . ?
C6 Th1 C27 C31 -114.3(3) . . . . ?
C1 Th1 C27 C31 158.3(2) . . . . ?
C30 Th1 C27 C31 -37.2(2) . . . . ?
O2 Th1 C27 C28 -159.3(3) . . . . ?
O1 Th1 C27 C28 140.3(3) . . . . ?
C3 Th1 C27 C28 -149.9(5) . . . . ?
C2 Th1 C27 C28 -111.7(3) . . . . ?
C8 Th1 C27 C28 -59.8(3) . . . . ?
C7 Th1 C27 C28 -29.1(3) . . . . ?
C5 Th1 C27 C28 25.6(4) . . . . ?
C4 Th1 C27 C28 59.2(5) . . . . ?
C6 Th1 C27 C28 -0.8(3) . . . . ?
C1 Th1 C27 C28 -88.2(3) . . . . ?
C30 Th1 C27 C28 76.3(3) . . . . ?
C31 Th1 C27 C28 113.5(4) . . . . ?
O2 Th1 C27 C32 -34.4(4) . . . . ?
O1 Th1 C27 C32 -94.8(4) . . . . ?
C3 Th1 C27 C32 -25.0(8) . . . . ?
C2 Th1 C27 C32 13.2(5) . . . . ?
C8 Th1 C27 C32 65.1(4) . . . . ?
C7 Th1 C27 C32 95.8(4) . . . . ?
C5 Th1 C27 C32 150.5(4) . . . . ?
C4 Th1 C27 C32 -176.0(4) . . . . ?
C6 Th1 C27 C32 124.1(4) . . . . ?
C1 Th1 C27 C32 36.7(4) . . . . ?
C30 Th1 C27 C32 -158.8(5) . . . . ?
C31 Th1 C27 C32 -121.6(5) . . . . ?
C31 C27 C28 C29 0.1(5) . . . . ?
C32 C27 C28 C29 173.9(4) . . . . ?
Th1 C27 C28 C29 -68.6(3) . . . . ?
C31 C27 C28 C33 -172.8(4) . . . . ?
C32 C27 C28 C33 1.0(7) . . . . ?
Th1 C27 C28 C33 118.5(5) . . . . ?
C31 C27 C28 Th1 68.7(3) . . . . ?
C32 C27 C28 Th1 -117.5(5) . . . . ?
O2 Th1 C28 C27 20.3(3) . . . . ?
O1 Th1 C28 C27 -46.8(3) . . . . ?
C3 Th1 C28 C27 161.2(3) . . . . ?
C2 Th1 C28 C27 106.3(3) . . . . ?
C8 Th1 C28 C27 122.6(3) . . . . ?
C7 Th1 C28 C27 150.9(3) . . . . ?
C5 Th1 C28 C27 -161.5(3) . . . . ?
C4 Th1 C28 C27 -155.2(3) . . . . ?
C6 Th1 C28 C27 179.3(3) . . . . ?
C1 Th1 C28 C27 105.2(3) . . . . ?
C30 Th1 C28 C27 -76.5(3) . . . . ?
C31 Th1 C28 C27 -36.8(3) . . . . ?
O2 Th1 C28 C29 133.7(3) . . . . ?
O1 Th1 C28 C29 66.5(3) . . . . ?
C3 Th1 C28 C29 -85.5(5) . . . . ?
C2 Th1 C28 C29 -140.4(3) . . . . ?
C8 Th1 C28 C29 -124.0(3) . . . . ?
C7 Th1 C28 C29 -95.7(3) . . . . ?
C5 Th1 C28 C29 -48.1(3) . . . . ?
C4 Th1 C28 C29 -41.9(3) . . . . ?
C6 Th1 C28 C29 -67.4(3) . . . . ?
C1 Th1 C28 C29 -141.4(3) . . . . ?
C30 Th1 C28 C29 36.8(3) . . . . ?
C31 Th1 C28 C29 76.6(3) . . . . ?
O2 Th1 C28 C33 -100.4(5) . . . . ?
O1 Th1 C28 C33 -167.6(4) . . . . ?
C3 Th1 C28 C33 40.4(7) . . . . ?
C2 Th1 C28 C33 -14.5(6) . . . . ?
C8 Th1 C28 C33 1.9(5) . . . . ?
C7 Th1 C28 C33 30.2(5) . . . . ?
C5 Th1 C28 C33 77.8(5) . . . . ?
C4 Th1 C28 C33 84.0(5) . . . . ?
C6 Th1 C28 C33 58.5(5) . . . . ?
C1 Th1 C28 C33 -15.5(5) . . . . ?
C30 Th1 C28 C33 162.7(6) . . . . ?
C31 Th1 C28 C33 -157.5(6) . . . . ?
C27 C28 C29 C30 0.0(5) . . . . ?
C33 C28 C29 C30 172.5(5) . . . . ?
Th1 C28 C29 C30 -68.5(3) . . . . ?
C27 C28 C29 C34 -172.2(4) . . . . ?
C33 C28 C29 C34 0.3(8) . . . . ?
Th1 C28 C29 C34 119.2(5) . . . . ?
C27 C28 C29 Th1 68.6(3) . . . . ?
C33 C28 C29 Th1 -118.9(5) . . . . ?
O2 Th1 C29 C30 57.7(3) . . . . ?
O1 Th1 C29 C30 -11.7(3) . . . . ?
C3 Th1 C29 C30 -101.3(3) . . . . ?
C2 Th1 C29 C30 -160.4(3) . . . . ?
C8 Th1 C29 C30 171.4(3) . . . . ?
C7 Th1 C29 C30 -168.4(3) . . . . ?
C5 Th1 C29 C30 -111.9(3) . . . . ?
C4 Th1 C29 C30 -96.3(3) . . . . ?
C6 Th1 C29 C30 -138.9(3) . . . . ?
C1 Th1 C29 C30 165.3(2) . . . . ?
C31 Th1 C29 C30 36.9(3) . . . . ?
O2 Th1 C29 C28 -55.1(3) . . . . ?
O1 Th1 C29 C28 -124.5(3) . . . . ?
C3 Th1 C29 C28 145.8(3) . . . . ?
C2 Th1 C29 C28 86.8(4) . . . . ?
C8 Th1 C29 C28 58.5(3) . . . . ?
C7 Th1 C29 C28 78.8(3) . . . . ?
C5 Th1 C29 C28 135.3(3) . . . . ?
C4 Th1 C29 C28 150.9(3) . . . . ?
C6 Th1 C29 C28 108.3(3) . . . . ?
C1 Th1 C29 C28 52.5(3) . . . . ?
C30 Th1 C29 C28 -112.8(4) . . . . ?
C31 Th1 C29 C28 -76.0(3) . . . . ?
O2 Th1 C29 C34 -179.5(5) . . . . ?
O1 Th1 C29 C34 111.1(5) . . . . ?
C3 Th1 C29 C34 21.4(7) . . . . ?
C2 Th1 C29 C34 -37.6(8) . . . . ?
C8 Th1 C29 C34 -65.8(6) . . . . ?
C7 Th1 C29 C34 -45.6(5) . . . . ?
C5 Th1 C29 C34 10.9(5) . . . . ?
C4 Th1 C29 C34 26.5(6) . . . . ?
C6 Th1 C29 C34 -16.1(5) . . . . ?
C1 Th1 C29 C34 -71.9(6) . . . . ?
C30 Th1 C29 C34 122.8(7) . . . . ?
C31 Th1 C29 C34 159.6(6) . . . . ?
C28 C29 C30 C31 -0.2(5) . . . . ?
C34 C29 C30 C31 172.1(4) . . . . ?
Th1 C29 C30 C31 -69.3(3) . . . . ?
C28 C29 C30 C35 -175.6(4) . . . . ?
C34 C29 C30 C35 -3.3(8) . . . . ?
Th1 C29 C30 C35 115.2(5) . . . . ?
C28 C29 C30 Th1 69.2(3) . . . . ?
C34 C29 C30 Th1 -118.5(5) . . . . ?
O2 Th1 C30 C29 -131.4(3) . . . . ?
O1 Th1 C30 C29 168.5(3) . . . . ?
C3 Th1 C30 C29 116.7(3) . . . . ?
C2 Th1 C30 C29 132.7(7) . . . . ?
C8 Th1 C30 C29 -11.4(4) . . . . ?
C7 Th1 C30 C29 12.2(3) . . . . ?
C5 Th1 C30 C29 69.9(3) . . . . ?
C4 Th1 C30 C29 96.8(3) . . . . ?
C6 Th1 C30 C29 40.2(3) . . . . ?
C1 Th1 C30 C29 -32.9(5) . . . . ?
C31 Th1 C30 C29 -114.0(4) . . . . ?
O2 Th1 C30 C31 -17.5(3) . . . . ?
O1 Th1 C30 C31 -77.6(3) . . . . ?
C3 Th1 C30 C31 -129.4(3) . . . . ?
C2 Th1 C30 C31 -113.4(7) . . . . ?
C8 Th1 C30 C31 102.6(3) . . . . ?
C7 Th1 C30 C31 126.2(3) . . . . ?
C5 Th1 C30 C31 -176.1(3) . . . . ?
C4 Th1 C30 C31 -149.2(2) . . . . ?
C6 Th1 C30 C31 154.1(3) . . . . ?
C1 Th1 C30 C31 81.1(5) . . . . ?
O2 Th1 C30 C35 105.5(4) . . . . ?
O1 Th1 C30 C35 45.4(4) . . . . ?
C3 Th1 C30 C35 -6.4(5) . . . . ?
C2 Th1 C30 C35 9.7(10) . . . . ?
C8 Th1 C30 C35 -134.4(4) . . . . ?
C7 Th1 C30 C35 -110.8(4) . . . . ?
C5 Th1 C30 C35 -53.1(4) . . . . ?
C4 Th1 C30 C35 -26.2(5) . . . . ?
C6 Th1 C30 C35 -82.9(4) . . . . ?
C1 Th1 C30 C35 -155.9(4) . . . . ?
C31 Th1 C30 C35 123.0(6) . . . . ?
C28 C27 C31 C30 -0.3(5) . . . . ?
C32 C27 C31 C30 -174.2(4) . . . . ?
Th1 C27 C31 C30 69.2(3) . . . . ?
C28 C27 C31 C36 171.7(4) . . . . ?
C32 C27 C31 C36 -2.3(7) . . . . ?
Th1 C27 C31 C36 -118.9(4) . . . . ?
C28 C27 C31 Th1 -69.4(3) . . . . ?
C32 C27 C31 Th1 116.6(4) . . . . ?
C29 C30 C31 C27 0.3(5) . . . . ?
C35 C30 C31 C27 175.7(4) . . . . ?
Th1 C30 C31 C27 -69.7(3) . . . . ?
C29 C30 C31 C36 -171.8(4) . . . . ?
C35 C30 C31 C36 3.7(7) . . . . ?
Th1 C30 C31 C36 118.2(4) . . . . ?
C29 C30 C31 Th1 70.0(3) . . . . ?
C35 C30 C31 Th1 -114.6(5) . . . . ?
O2 Th1 C31 C27 -84.4(3) . . . . ?
O1 Th1 C31 C27 -152.2(3) . . . . ?
C3 Th1 C31 C27 -154.9(3) . . . . ?
C2 Th1 C31 C27 -88.2(4) . . . . ?
C8 Th1 C31 C27 8.8(3) . . . . ?
C7 Th1 C31 C27 46.0(3) . . . . ?
C5 Th1 C31 C27 118.1(3) . . . . ?
C4 Th1 C31 C27 157.0(2) . . . . ?
C6 Th1 C31 C27 81.9(3) . . . . ?
C1 Th1 C31 C27 -33.1(3) . . . . ?
C30 Th1 C31 C27 113.3(4) . . . . ?
O2 Th1 C31 C30 162.3(3) . . . . ?
O1 Th1 C31 C30 94.6(3) . . . . ?
C3 Th1 C31 C30 91.8(3) . . . . ?
C2 Th1 C31 C30 158.6(3) . . . . ?
C8 Th1 C31 C30 -104.5(3) . . . . ?
C7 Th1 C31 C30 -67.2(3) . . . . ?
C5 Th1 C31 C30 4.9(3) . . . . ?
C4 Th1 C31 C30 43.8(3) . . . . ?
C6 Th1 C31 C30 -31.3(3) . . . . ?
C1 Th1 C31 C30 -146.3(3) . . . . ?
O2 Th1 C31 C36 39.8(4) . . . . ?
O1 Th1 C31 C36 -28.0(4) . . . . ?
C3 Th1 C31 C36 -30.7(5) . . . . ?
C2 Th1 C31 C36 36.1(5) . . . . ?
C8 Th1 C31 C36 133.0(4) . . . . ?
C7 Th1 C31 C36 170.3(3) . . . . ?
C5 Th1 C31 C36 -117.6(4) . . . . ?
C4 Th1 C31 C36 -78.7(4) . . . . ?
C6 Th1 C31 C36 -153.9(3) . . . . ?
C1 Th1 C31 C36 91.2(4) . . . . ?
C30 Th1 C31 C36 -122.5(5) . . . . ?
C106 C101 C102 C103 0.0(8) . . . . ?
C107 C101 C102 C103 -179.1(5) . . . . ?
C101 C102 C103 C104 -0.3(9) . . . . ?
C102 C103 C104 C105 0.9(10) . . . . ?
C103 C104 C105 C106 -1.1(10) . . . . ?
C104 C105 C106 C101 0.8(10) . . . . ?
C102 C101 C106 C105 -0.2(9) . . . . ?
C107 C101 C106 C105 178.8(6) . . . . ?
_database_code_depnum_ccdc_archive 'CCDC 1008142'
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#
#                 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_5

_audit_creation_date             2014-10-07
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2013-4
_chemical_name_common            complex_5_benzyl
_chemical_name_systematic        
;
benzyl(eta-5-pentamethylcyclopentadienyl)
(eta-8-(bis{triisopropylsilyl}cyclooctatetraene))thorium(IV)
;
_chemical_formula_moiety         'C43 H70 Si2 Th'
_chemical_formula_sum            'C43 H70 Si2 Th'
_chemical_formula_weight         875.21
_chemical_compound_source        'synthesis as described'
_chemical_melting_point          ?
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'
Th Th -7.2400 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_symmetry_Int_Tables_number      2
_cell_length_a                   13.0170(2)
_cell_length_b                   17.3983(3)
_cell_length_c                   20.0305(3)
_cell_angle_alpha                82.3334(9)
_cell_angle_beta                 75.2024(9)
_cell_angle_gamma                69.8092(7)
_cell_volume                     4111.27(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    36078
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_measurement_wavelength     0.71073
_shelx_estimated_absorpt_T_max   0.808
_shelx_estimated_absorpt_T_min   0.624
_exptl_absorpt_coefficient_mu    3.713
_exptl_absorpt_correction_T_max  0.7268
_exptl_absorpt_correction_T_min  0.6598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            70493
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_min         1.053
_diffrn_ambient_temperature      173.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.396874E-1
_diffrn_orient_matrix_UB_12      -0.154445E-1
_diffrn_orient_matrix_UB_13      -0.300755E-1
_diffrn_orient_matrix_UB_21      0.672889E-1
_diffrn_orient_matrix_UB_22      -0.69015E-2
_diffrn_orient_matrix_UB_23      -0.392261E-1
_diffrn_orient_matrix_UB_31      0.308948E-1
_diffrn_orient_matrix_UB_32      -0.589368E-1
_diffrn_orient_matrix_UB_33      0.151573E-1
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enraf Nonius FR590'
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14329
_reflns_number_total             18670
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_refine_diff_density_max         0.828
_refine_diff_density_min         -1.703
_refine_diff_density_rms         0.291
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     839
_refine_ls_number_reflns         18670
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0339
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0343P)²+2.7590P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0869
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Others
 Fixed Sof: H32A(0.5) H32B(0.5) H32C(0.5) H32D(0.5) H32E(0.5) H32F(0.5)
 H33A(0.5) H33B(0.5) H33C(0.5) H33D(0.5) H33E(0.5) H33F(0.5) H34A(0.5)
 H34B(0.5) H34C(0.5) H34D(0.5) H34E(0.5) H34F(0.5) H35A(0.5) H35B(0.5)
 H35C(0.5) H35D(0.5) H35E(0.5) H35F(0.5) H36A(0.5) H36B(0.5) H36C(0.5)
 H36D(0.5) H36E(0.5) H36F(0.5) H75A(0.5) H75B(0.5) H75C(0.5) H75D(0.5)
 H75E(0.5) H75F(0.5) H76A(0.5) H76B(0.5) H76C(0.5) H76D(0.5) H76E(0.5)
 H76F(0.5) H77A(0.5) H77B(0.5) H77C(0.5) H77D(0.5) H77E(0.5) H77F(0.5)
 H78A(0.5) H78B(0.5) H78C(0.5) H78D(0.5) H78E(0.5) H78F(0.5) H79A(0.5)
 H79B(0.5) H79C(0.5) H79D(0.5) H79E(0.5) H79F(0.5)
3.a Ternary CH refined with riding coordinates:
 C9(H9), C12(H12), C15(H15), C18(H18), C21(H21), C24(H24), C52(H52), C55(H55),
 C58(H58), C61(H61), C64(H64), C67(H67)
3.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C80(H80A,H80B)
3.c Me refined with riding coordinates:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,
 H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C),
 C26(H26A,H26B,H26C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C56(H56A,H56B,
 H56C), C57(H57A,H57B,H57C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C62(H62A,
 H62B,H62C), C63(H63A,H63B,H63C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C),
 C68(H68A,H68B,H68C), C69(H69A,H69B,H69C)
3.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C39(H39), C40(H40), C41(H41),
 C42(H42), C43(H43), C45(H45), C46(H46), C48(H48), C49(H49), C50(H50), C51(H51),
  C82(H82), C83(H83), C84(H84), C85(H85), C86(H86)
3.e Disordered Me refined as rotating group:
 C32(H32A,H32B,H32C,H32D,H32E,H32F), C33(H33A,H33B,H33C,H33D,H33E,H33F),
 C34(H34A,H34B,H34C,H34D,H34E,H34F), C35(H35A,H35B,H35C,H35D,H35E,H35F),
 C36(H36A,H36B,H36C,H36D,H36E,H36F), C75(H75A,H75B,H75C,H75D,H75E,H75F),
 C76(H76A,H76B,H76C,H76D,H76E,H76F), C77(H77A,H77B,H77C,H77D,H77E,H77F),
 C78(H78A,H78B,H78C,H78D,H78E,H78F), C79(H79A,H79B,H79C,H79D,H79E,H79F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9393(4) 0.2717(3) 0.3503(2) 0.0193(9) Uani 1 1 d . . . . .
C2 C 0.9200(3) 0.2053(3) 0.3937(2) 0.0197(9) Uani 1 1 d . . . . .
H2 H 0.9503 0.1991 0.4333 0.024 Uiso 1 1 calc R . . . .
C3 C 0.8687(3) 0.1450(3) 0.3958(2) 0.0185(9) Uani 1 1 d . . . . .
H3 H 0.8715 0.1116 0.4374 0.022 Uiso 1 1 calc R . . . .
C4 C 0.8143(3) 0.1200(3) 0.3538(2) 0.0191(9) Uani 1 1 d . . . . .
C5 C 0.7997(4) 0.1499(3) 0.2856(2) 0.0224(10) Uani 1 1 d . . . . .
H5 H 0.7570 0.1244 0.2699 0.027 Uiso 1 1 calc R . . . .
C6 C 0.8321(4) 0.2072(3) 0.2358(2) 0.0224(10) Uani 1 1 d . . . . .
H6 H 0.8194 0.2030 0.1920 0.027 Uiso 1 1 calc R . . . .
C7 C 0.8788(4) 0.2689(3) 0.2352(2) 0.0222(10) Uani 1 1 d . . . . .
H7 H 0.8877 0.2975 0.1914 0.027 Uiso 1 1 calc R . . . .
C8 C 0.9160(4) 0.2993(3) 0.2837(2) 0.0206(10) Uani 1 1 d . . . . .
H8 H 0.9284 0.3501 0.2681 0.025 Uiso 1 1 calc R . . . .
C9 C 1.1658(4) 0.3034(3) 0.3097(2) 0.0264(11) Uani 1 1 d . . . . .
H9 H 1.2110 0.3313 0.3247 0.032 Uiso 1 1 calc R . . . .
C10 C 1.2311(4) 0.2108(3) 0.3128(3) 0.0385(13) Uani 1 1 d . . . . .
H10A H 1.2336 0.1918 0.3609 0.058 Uiso 1 1 calc R . . . .
H10B H 1.3078 0.2007 0.2849 0.058 Uiso 1 1 calc R . . . .
H10C H 1.1934 0.1810 0.2946 0.058 Uiso 1 1 calc R . . . .
C11 C 1.1632(4) 0.3329(3) 0.2342(3) 0.0359(13) Uani 1 1 d . . . . .
H11A H 1.1224 0.3919 0.2320 0.054 Uiso 1 1 calc R . . . .
H11B H 1.1254 0.3034 0.2158 0.054 Uiso 1 1 calc R . . . .
H11C H 1.2403 0.3222 0.2067 0.054 Uiso 1 1 calc R . . . .
C12 C 1.0548(4) 0.2915(3) 0.4627(2) 0.0270(11) Uani 1 1 d . . . . .
H12 H 1.0761 0.2304 0.4639 0.032 Uiso 1 1 calc R . . . .
C13 C 1.1559(5) 0.3095(3) 0.4760(3) 0.0390(14) Uani 1 1 d . . . . .
H13A H 1.2207 0.2913 0.4373 0.059 Uiso 1 1 calc R . . . .
H13B H 1.1746 0.2801 0.5188 0.059 Uiso 1 1 calc R . . . .
H13C H 1.1365 0.3686 0.4803 0.059 Uiso 1 1 calc R . . . .
C14 C 0.9548(5) 0.3195(4) 0.5237(3) 0.0407(14) Uani 1 1 d . . . . .
H14A H 0.8906 0.3075 0.5160 0.061 Uiso 1 1 calc R . . . .
H14B H 0.9349 0.3786 0.5278 0.061 Uiso 1 1 calc R . . . .
H14C H 0.9748 0.2903 0.5663 0.061 Uiso 1 1 calc R . . . .
C15 C 0.9517(4) 0.4442(3) 0.3668(2) 0.0272(11) Uani 1 1 d . . . . .
H15 H 0.9522 0.4582 0.3166 0.033 Uiso 1 1 calc R . . . .
C16 C 1.0142(5) 0.4949(3) 0.3866(3) 0.0399(13) Uani 1 1 d . . . . .
H16A H 1.0932 0.4761 0.3620 0.060 Uiso 1 1 calc R . . . .
H16B H 1.0093 0.4880 0.4366 0.060 Uiso 1 1 calc R . . . .
H16C H 0.9799 0.5529 0.3740 0.060 Uiso 1 1 calc R . . . .
C17 C 0.8289(5) 0.4732(3) 0.4049(3) 0.0487(15) Uani 1 1 d . . . . .
H17A H 0.7890 0.4410 0.3918 0.073 Uiso 1 1 calc R . . . .
H17B H 0.7947 0.5313 0.3927 0.073 Uiso 1 1 calc R . . . .
H17C H 0.8239 0.4658 0.4549 0.073 Uiso 1 1 calc R . . . .
C18 C 0.7837(5) -0.0013(3) 0.4789(3) 0.0364(13) Uani 1 1 d . . . . .
H18 H 0.7676 0.0512 0.5008 0.044 Uiso 1 1 calc R . . . .
C19 C 0.9058(5) -0.0516(4) 0.4809(3) 0.0508(17) Uani 1 1 d . . . . .
H19A H 0.9563 -0.0239 0.4511 0.076 Uiso 1 1 calc R . . . .
H19B H 0.9239 -0.1063 0.4643 0.076 Uiso 1 1 calc R . . . .
H19C H 0.9153 -0.0568 0.5284 0.076 Uiso 1 1 calc R . . . .
C20 C 0.7041(5) -0.0446(4) 0.5262(3) 0.0502(16) Uani 1 1 d . . . . .
H20A H 0.6261 -0.0121 0.5254 0.075 Uiso 1 1 calc R . . . .
H20B H 0.7144 -0.0500 0.5736 0.075 Uiso 1 1 calc R . . . .
H20C H 0.7213 -0.0991 0.5096 0.075 Uiso 1 1 calc R . . . .
C21 C 0.8485(4) -0.0610(3) 0.3318(2) 0.0273(11) Uani 1 1 d . . . . .
H21 H 0.9257 -0.0784 0.3407 0.033 Uiso 1 1 calc R . . . .
C22 C 0.8064(5) -0.1349(3) 0.3555(3) 0.0385(13) Uani 1 1 d . . . . .
H22A H 0.7965 -0.1441 0.4057 0.058 Uiso 1 1 calc R . . . .
H22B H 0.8615 -0.1838 0.3328 0.058 Uiso 1 1 calc R . . . .
H22C H 0.7344 -0.1237 0.3430 0.058 Uiso 1 1 calc R . . . .
C23 C 0.8637(4) -0.0462(3) 0.2529(2) 0.0328(12) Uani 1 1 d . . . . .
H23A H 0.8909 0.0007 0.2379 0.049 Uiso 1 1 calc R . . . .
H23B H 0.7915 -0.0347 0.2406 0.049 Uiso 1 1 calc R . . . .
H23C H 0.9184 -0.0952 0.2301 0.049 Uiso 1 1 calc R . . . .
C24 C 0.6067(4) 0.0562(3) 0.3925(3) 0.0325(12) Uani 1 1 d . . . . .
H24 H 0.5835 0.0128 0.4245 0.039 Uiso 1 1 calc R . . . .
C25 C 0.5414(5) 0.1358(3) 0.4291(3) 0.0495(16) Uani 1 1 d . . . . .
H25A H 0.5675 0.1343 0.4711 0.074 Uiso 1 1 calc R . . . .
H25B H 0.4611 0.1421 0.4414 0.074 Uiso 1 1 calc R . . . .
H25C H 0.5535 0.1821 0.3983 0.074 Uiso 1 1 calc R . . . .
C26 C 0.5677(4) 0.0553(3) 0.3271(3) 0.0411(14) Uani 1 1 d . . . . .
H26A H 0.6107 0.0033 0.3048 0.062 Uiso 1 1 calc R . . . .
H26B H 0.5798 0.1009 0.2952 0.062 Uiso 1 1 calc R . . . .
H26C H 0.4876 0.0612 0.3391 0.062 Uiso 1 1 calc R . . . .
C27 C 0.6064(4) 0.3789(3) 0.2524(3) 0.0335(13) Uani 1 1 d . . . . .
C28 C 0.5284(4) 0.3468(3) 0.2996(3) 0.0348(13) Uani 1 1 d . . . . .
C29 C 0.4978(4) 0.3862(3) 0.3630(3) 0.0296(11) Uani 1 1 d . . . . .
C30 C 0.5585(4) 0.4419(3) 0.3549(2) 0.0234(10) Uani 1 1 d . . . . .
C31 C 0.6275(4) 0.4369(3) 0.2863(2) 0.0252(11) Uani 1 1 d . . . . .
C32 C 0.6443(5) 0.3654(4) 0.1762(3) 0.062(2) Uani 1 1 d . . . . .
H32A H 0.6681 0.4112 0.1518 0.093 Uiso 0.5 1 calc GR . P . .
H32B H 0.5821 0.3619 0.1590 0.093 Uiso 0.5 1 calc GR . P . .
H32C H 0.7074 0.3142 0.1680 0.093 Uiso 0.5 1 calc GR . P . .
H32D H 0.6370 0.3136 0.1674 0.093 Uiso 0.5 1 calc GR . P . .
H32E H 0.7230 0.3629 0.1602 0.093 Uiso 0.5 1 calc GR . P . .
H32F H 0.5977 0.4107 0.1512 0.093 Uiso 0.5 1 calc GR . P . .
C33 C 0.4765(5) 0.2885(3) 0.2822(4) 0.064(2) Uani 1 1 d . . . . .
H33A H 0.4374 0.2668 0.3249 0.096 Uiso 0.5 1 calc GR . P . .
H33B H 0.5357 0.2432 0.2569 0.096 Uiso 0.5 1 calc GR . P . .
H33C H 0.4229 0.3179 0.2534 0.096 Uiso 0.5 1 calc GR . P . .
H33D H 0.4933 0.2851 0.2319 0.096 Uiso 0.5 1 calc GR . P . .
H33E H 0.3950 0.3087 0.2999 0.096 Uiso 0.5 1 calc GR . P . .
H33F H 0.5078 0.2340 0.3034 0.096 Uiso 0.5 1 calc GR . P . .
C34 C 0.4047(4) 0.3795(4) 0.4242(3) 0.0486(16) Uani 1 1 d . . . . .
H34A H 0.3929 0.3267 0.4247 0.073 Uiso 0.5 1 calc GR . P . .
H34B H 0.3352 0.4242 0.4205 0.073 Uiso 0.5 1 calc GR . P . .
H34C H 0.4255 0.3833 0.4671 0.073 Uiso 0.5 1 calc GR . P . .
H34D H 0.3762 0.4294 0.4502 0.073 Uiso 0.5 1 calc GR . P . .
H34E H 0.4338 0.3319 0.4544 0.073 Uiso 0.5 1 calc GR . P . .
H34F H 0.3436 0.3728 0.4078 0.073 Uiso 0.5 1 calc GR . P . .
C35 C 0.5438(4) 0.5035(3) 0.4057(3) 0.0311(12) Uani 1 1 d . . . . .
H35A H 0.5768 0.5454 0.3820 0.047 Uiso 0.5 1 calc GR . P . .
H35B H 0.5815 0.4756 0.4430 0.047 Uiso 0.5 1 calc GR . P . .
H35C H 0.4636 0.5296 0.4252 0.047 Uiso 0.5 1 calc GR . P . .
H35D H 0.5045 0.4884 0.4515 0.047 Uiso 0.5 1 calc GR . P . .
H35E H 0.4998 0.5581 0.3905 0.047 Uiso 0.5 1 calc GR . P . .
H35F H 0.6177 0.5042 0.4083 0.047 Uiso 0.5 1 calc GR . P . .
C36 C 0.6956(4) 0.4906(3) 0.2522(3) 0.0398(13) Uani 1 1 d . . . . .
H36A H 0.6844 0.5329 0.2836 0.060 Uiso 0.5 1 calc GR . P . .
H36B H 0.6720 0.5167 0.2097 0.060 Uiso 0.5 1 calc GR . P . .
H36C H 0.7753 0.4575 0.2409 0.060 Uiso 0.5 1 calc GR . P . .
H36D H 0.7367 0.4718 0.2059 0.060 Uiso 0.5 1 calc GR . P . .
H36E H 0.7491 0.4880 0.2798 0.060 Uiso 0.5 1 calc GR . P . .
H36F H 0.6459 0.5472 0.2486 0.060 Uiso 0.5 1 calc GR . P . .
C37 C 0.6530(4) 0.3109(3) 0.4881(2) 0.0291(11) Uani 1 1 d . . . . .
H37A H 0.7046 0.3355 0.4990 0.035 Uiso 1 1 calc R . . . .
H37B H 0.5786 0.3542 0.4942 0.035 Uiso 1 1 calc R . . . .
C38 C 0.6408(4) 0.2475(3) 0.5439(2) 0.0290(11) Uani 1 1 d . . . . .
C39 C 0.7332(5) 0.1937(3) 0.5690(2) 0.0329(12) Uani 1 1 d . . . . .
H39 H 0.8051 0.1996 0.5510 0.039 Uiso 1 1 calc R . . . .
C40 C 0.7220(6) 0.1321(3) 0.6194(3) 0.0451(15) Uani 1 1 d . . . . .
H40 H 0.7864 0.0964 0.6346 0.054 Uiso 1 1 calc R . . . .
C41 C 0.6201(7) 0.1220(4) 0.6473(3) 0.0562(18) Uani 1 1 d . . . . .
H41 H 0.6132 0.0797 0.6817 0.067 Uiso 1 1 calc R . . . .
C42 C 0.5281(6) 0.1736(4) 0.6250(3) 0.0571(18) Uani 1 1 d . . . . .
H42 H 0.4570 0.1667 0.6442 0.068 Uiso 1 1 calc R . . . .
C43 C 0.5363(5) 0.2369(4) 0.5742(3) 0.0438(15) Uani 1 1 d . . . . .
H43 H 0.4707 0.2726 0.5603 0.053 Uiso 1 1 calc R . . . .
C44 C 1.1641(3) -0.1259(3) 0.1568(2) 0.0178(9) Uani 1 1 d . . . . .
C45 C 1.1104(4) -0.1453(3) 0.1106(2) 0.0193(9) Uani 1 1 d . . . . .
H45 H 1.1135 -0.1112 0.0694 0.023 Uiso 1 1 calc R . . . .
C46 C 1.0535(3) -0.2013(3) 0.1090(2) 0.0187(9) Uani 1 1 d . . . . .
H46 H 1.0243 -0.1914 0.0687 0.022 Uiso 1 1 calc R . . . .
C47 C 1.0280(4) -0.2679(3) 0.1507(2) 0.0191(9) Uani 1 1 d . . . . .
C48 C 1.0465(3) -0.2986(3) 0.2177(2) 0.0194(9) Uani 1 1 d . . . . .
H48 H 1.0309 -0.3487 0.2308 0.023 Uiso 1 1 calc R . . . .
C49 C 1.0824(4) -0.2730(3) 0.2697(2) 0.0215(10) Uani 1 1 d . . . . .
H49 H 1.0680 -0.3020 0.3128 0.026 Uiso 1 1 calc R . . . .
C50 C 1.1338(4) -0.2157(3) 0.2727(2) 0.0215(10) Uani 1 1 d . . . . .
H50 H 1.1452 -0.2145 0.3175 0.026 Uiso 1 1 calc R . . . .
C51 C 1.1731(4) -0.1586(3) 0.2247(2) 0.0191(9) Uani 1 1 d . . . . .
H51 H 1.2170 -0.1365 0.2428 0.023 Uiso 1 1 calc R . . . .
C52 C 1.1294(4) 0.0523(3) 0.1835(2) 0.0249(10) Uani 1 1 d . . . . .
H52 H 1.0522 0.0625 0.1768 0.030 Uiso 1 1 calc R . . . .
C53 C 1.1202(4) 0.0375(3) 0.2618(2) 0.0313(12) Uani 1 1 d . . . . .
H53A H 1.1037 -0.0137 0.2772 0.047 Uiso 1 1 calc R . . . .
H53B H 1.0598 0.0832 0.2858 0.047 Uiso 1 1 calc R . . . .
H53C H 1.1914 0.0336 0.2723 0.047 Uiso 1 1 calc R . . . .
C54 C 1.1558(4) 0.1328(3) 0.1589(3) 0.0319(12) Uani 1 1 d . . . . .
H54A H 1.1614 0.1421 0.1089 0.048 Uiso 1 1 calc R . . . .
H54B H 1.2272 0.1288 0.1692 0.048 Uiso 1 1 calc R . . . .
H54C H 1.0956 0.1786 0.1829 0.048 Uiso 1 1 calc R . . . .
C55 C 1.2251(4) -0.0067(3) 0.0347(2) 0.0281(11) Uani 1 1 d . . . . .
H55 H 1.2498 -0.0590 0.0106 0.034 Uiso 1 1 calc R . . . .
C56 C 1.1073(5) 0.0422(3) 0.0223(3) 0.0388(13) Uani 1 1 d . . . . .
H56A H 1.0544 0.0132 0.0460 0.058 Uiso 1 1 calc R . . . .
H56B H 1.1100 0.0476 -0.0274 0.058 Uiso 1 1 calc R . . . .
H56C H 1.0824 0.0968 0.0406 0.058 Uiso 1 1 calc R . . . .
C57 C 1.3076(5) 0.0393(3) -0.0027(3) 0.0384(13) Uani 1 1 d . . . . .
H57A H 1.3827 0.0087 0.0051 0.058 Uiso 1 1 calc R . . . .
H57B H 1.2822 0.0940 0.0155 0.058 Uiso 1 1 calc R . . . .
H57C H 1.3103 0.0446 -0.0524 0.058 Uiso 1 1 calc R . . . .
C58 C 1.3721(4) -0.0770(3) 0.1447(2) 0.0247(10) Uani 1 1 d . . . . .
H58 H 1.3666 -0.1078 0.1907 0.030 Uiso 1 1 calc R . . . .
C59 C 1.4264(4) -0.0132(3) 0.1494(3) 0.0342(12) Uani 1 1 d . . . . .
H59A H 1.3759 0.0265 0.1836 0.051 Uiso 1 1 calc R . . . .
H59B H 1.4404 0.0155 0.1042 0.051 Uiso 1 1 calc R . . . .
H59C H 1.4977 -0.0406 0.1635 0.051 Uiso 1 1 calc R . . . .
C60 C 1.4508(4) -0.1404(3) 0.0916(3) 0.0366(13) Uani 1 1 d . . . . .
H60A H 1.4154 -0.1812 0.0893 0.055 Uiso 1 1 calc R . . . .
H60B H 1.5221 -0.1678 0.1056 0.055 Uiso 1 1 calc R . . . .
H60C H 1.4648 -0.1125 0.0460 0.055 Uiso 1 1 calc R . . . .
C61 C 0.7966(4) -0.2926(3) 0.1825(2) 0.0261(11) Uani 1 1 d . . . . .
H61 H 0.7512 -0.3172 0.1639 0.031 Uiso 1 1 calc R . . . .
C62 C 0.7358(4) -0.2002(3) 0.1818(3) 0.0384(13) Uani 1 1 d . . . . .
H62A H 0.7379 -0.1785 0.1339 0.058 Uiso 1 1 calc R . . . .
H62B H 0.7730 -0.1736 0.2038 0.058 Uiso 1 1 calc R . . . .
H62C H 0.6575 -0.1892 0.2072 0.058 Uiso 1 1 calc R . . . .
C63 C 0.7930(4) -0.3268(3) 0.2579(3) 0.0366(13) Uani 1 1 d . . . . .
H63A H 0.8318 -0.3862 0.2584 0.055 Uiso 1 1 calc R . . . .
H63B H 0.7147 -0.3157 0.2832 0.055 Uiso 1 1 calc R . . . .
H63C H 0.8302 -0.3004 0.2800 0.055 Uiso 1 1 calc R . . . .
C64 C 0.9178(4) -0.2804(3) 0.0314(2) 0.0281(11) Uani 1 1 d . . . . .
H64 H 0.8982 -0.2195 0.0309 0.034 Uiso 1 1 calc R . . . .
C65 C 1.0228(4) -0.3096(3) -0.0278(2) 0.0353(12) Uani 1 1 d . . . . .
H65A H 1.0860 -0.2990 -0.0173 0.053 Uiso 1 1 calc R . . . .
H65B H 1.0072 -0.2799 -0.0711 0.053 Uiso 1 1 calc R . . . .
H65C H 1.0417 -0.3686 -0.0325 0.053 Uiso 1 1 calc R . . . .
C66 C 0.8177(5) -0.2958(3) 0.0141(3) 0.0426(14) Uani 1 1 d . . . . .
H66A H 0.7508 -0.2769 0.0514 0.064 Uiso 1 1 calc R . . . .
H66B H 0.8356 -0.3546 0.0092 0.064 Uiso 1 1 calc R . . . .
H66C H 0.8030 -0.2658 -0.0293 0.064 Uiso 1 1 calc R . . . .
C67 C 1.0102(4) -0.4361(3) 0.1294(2) 0.0273(11) Uani 1 1 d . . . . .
H67 H 1.0105 -0.4501 0.1794 0.033 Uiso 1 1 calc R . . . .
C68 C 1.1332(4) -0.4682(3) 0.0900(3) 0.0430(14) Uani 1 1 d . . . . .
H68A H 1.1760 -0.4376 0.1023 0.065 Uiso 1 1 calc R . . . .
H68B H 1.1372 -0.4608 0.0402 0.065 Uiso 1 1 calc R . . . .
H68C H 1.1652 -0.5265 0.1024 0.065 Uiso 1 1 calc R . . . .
C69 C 0.9428(5) -0.4841(3) 0.1107(3) 0.0398(13) Uani 1 1 d . . . . .
H69A H 0.8644 -0.4636 0.1361 0.060 Uiso 1 1 calc R . . . .
H69B H 0.9749 -0.5424 0.1233 0.060 Uiso 1 1 calc R . . . .
H69C H 0.9463 -0.4770 0.0609 0.060 Uiso 1 1 calc R . . . .
C70 C 1.3553(4) -0.3914(3) 0.2525(2) 0.0249(10) Uani 1 1 d . . . . .
C71 C 1.3393(4) -0.4465(3) 0.2129(2) 0.0241(10) Uani 1 1 d . . . . .
C72 C 1.4103(4) -0.4475(3) 0.1459(2) 0.0236(10) Uani 1 1 d . . . . .
C73 C 1.4697(4) -0.3920(3) 0.1439(2) 0.0256(11) Uani 1 1 d . . . . .
C74 C 1.4359(4) -0.3574(3) 0.2094(3) 0.0272(11) Uani 1 1 d . . . . .
C75 C 1.3128(4) -0.3841(3) 0.3292(3) 0.0394(14) Uani 1 1 d . . . . .
H75A H 1.3283 -0.3382 0.3434 0.059 Uiso 0.5 1 calc GR . P . .
H75B H 1.3507 -0.4350 0.3530 0.059 Uiso 0.5 1 calc GR . P . .
H75C H 1.2316 -0.3743 0.3413 0.059 Uiso 0.5 1 calc GR . P . .
H75D H 1.2787 -0.4268 0.3484 0.059 Uiso 0.5 1 calc GR . P . .
H75E H 1.2564 -0.3300 0.3388 0.059 Uiso 0.5 1 calc GR . P . .
H75F H 1.3755 -0.3907 0.3505 0.059 Uiso 0.5 1 calc GR . P . .
C76 C 1.2692(4) -0.5006(3) 0.2417(3) 0.0385(13) Uani 1 1 d . . . . .
H76A H 1.2901 -0.5454 0.2109 0.058 Uiso 0.5 1 calc GR . P . .
H76B H 1.1897 -0.4685 0.2457 0.058 Uiso 0.5 1 calc GR . P . .
H76C H 1.2819 -0.5233 0.2875 0.058 Uiso 0.5 1 calc GR . P . .
H76D H 1.2177 -0.4794 0.2852 0.058 Uiso 0.5 1 calc GR . P . .
H76E H 1.3181 -0.5563 0.2504 0.058 Uiso 0.5 1 calc GR . P . .
H76F H 1.2259 -0.5015 0.2086 0.058 Uiso 0.5 1 calc GR . P . .
C77 C 1.4269(4) -0.5040(3) 0.0909(2) 0.0299(11) Uani 1 1 d . . . . .
H77A H 1.4832 -0.4950 0.0505 0.045 Uiso 0.5 1 calc GR . P . .
H77B H 1.3556 -0.4930 0.0775 0.045 Uiso 0.5 1 calc GR . P . .
H77C H 1.4526 -0.5610 0.1088 0.045 Uiso 0.5 1 calc GR . P . .
H77D H 1.3777 -0.5377 0.1074 0.045 Uiso 0.5 1 calc GR . P . .
H77E H 1.5054 -0.5397 0.0803 0.045 Uiso 0.5 1 calc GR . P . .
H77F H 1.4083 -0.4717 0.0491 0.045 Uiso 0.5 1 calc GR . P . .
C78 C 1.5647(4) -0.3818(3) 0.0863(3) 0.0367(13) Uani 1 1 d . . . . .
H78A H 1.5590 -0.3995 0.0433 0.055 Uiso 0.5 1 calc GR . P . .
H78B H 1.6365 -0.4153 0.0975 0.055 Uiso 0.5 1 calc GR . P . .
H78C H 1.5604 -0.3241 0.0804 0.055 Uiso 0.5 1 calc GR . P . .
H78D H 1.6116 -0.3598 0.1042 0.055 Uiso 0.5 1 calc GR . P . .
H78E H 1.5341 -0.3439 0.0499 0.055 Uiso 0.5 1 calc GR . P . .
H78F H 1.6102 -0.4352 0.0670 0.055 Uiso 0.5 1 calc GR . P . .
C79 C 1.4830(5) -0.2995(3) 0.2325(3) 0.0430(14) Uani 1 1 d . . . . .
H79A H 1.4267 -0.2670 0.2697 0.065 Uiso 0.5 1 calc GR . P . .
H79B H 1.5020 -0.2627 0.1933 0.065 Uiso 0.5 1 calc GR . P . .
H79C H 1.5507 -0.3313 0.2492 0.065 Uiso 0.5 1 calc GR . P . .
H79D H 1.5595 -0.3070 0.2051 0.065 Uiso 0.5 1 calc GR . P . .
H79E H 1.4843 -0.3113 0.2815 0.065 Uiso 0.5 1 calc GR . P . .
H79F H 1.4355 -0.2427 0.2256 0.065 Uiso 0.5 1 calc GR . P . .
C80 C 1.3207(4) -0.3071(3) 0.0169(2) 0.0283(11) Uani 1 1 d . . . . .
H80A H 1.3949 -0.3505 0.0104 0.034 Uiso 1 1 calc R . . . .
H80B H 1.2700 -0.3299 0.0026 0.034 Uiso 1 1 calc R . . . .
C81 C 1.3350(4) -0.2404(3) -0.0351(2) 0.0298(12) Uani 1 1 d . . . . .
C82 C 1.2443(5) -0.1856(3) -0.0620(2) 0.0353(13) Uani 1 1 d . . . . .
H82 H 1.1722 -0.1919 -0.0472 0.042 Uiso 1 1 calc R . . . .
C83 C 1.2596(6) -0.1217(3) -0.1103(3) 0.0499(17) Uani 1 1 d . . . . .
H83 H 1.1975 -0.0852 -0.1274 0.060 Uiso 1 1 calc R . . . .
C84 C 1.3623(7) -0.1114(4) -0.1330(3) 0.060(2) Uani 1 1 d . . . . .
H84 H 1.3723 -0.0685 -0.1659 0.072 Uiso 1 1 calc R . . . .
C85 C 1.4505(6) -0.1638(4) -0.1076(3) 0.0541(17) Uani 1 1 d . . . . .
H85 H 1.5219 -0.1562 -0.1226 0.065 Uiso 1 1 calc R . . . .
C86 C 1.4387(5) -0.2280(4) -0.0605(3) 0.0422(14) Uani 1 1 d . . . . .
H86 H 1.5027 -0.2644 -0.0451 0.051 Uiso 1 1 calc R . . . .
Si1 Si 1.02482(11) 0.32920(8) 0.37420(6) 0.0214(3) Uani 1 1 d . . . . .
Si2 Si 0.76284(11) 0.02877(8) 0.38734(7) 0.0221(3) Uani 1 1 d . . . . .
Si3 Si 1.22387(10) -0.03719(7) 0.12890(6) 0.0187(3) Uani 1 1 d . . . . .
Si4 Si 0.94155(11) -0.32047(8) 0.12164(6) 0.0210(3) Uani 1 1 d . . . . .
Th1 Th 0.71952(2) 0.28689(2) 0.35661(2) 0.01757(5) Uani 1 1 d . . . . .
Th2 Th 1.24840(2) -0.29161(2) 0.14951(2) 0.01693(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.404(6) . ?
C1 C8 1.428(6) . ?
C1 Si1 1.908(4) . ?
C1 Th1 2.751(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.418(6) . ?
C2 Th1 2.744(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.418(6) . ?
C3 Th1 2.727(4) . ?
C4 C5 1.431(6) . ?
C4 Si2 1.908(5) . ?
C4 Th1 2.737(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.405(6) . ?
C5 Th1 2.687(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.402(6) . ?
C6 Th1 2.758(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.418(6) . ?
C7 Th1 2.737(5) . ?
C8 H8 0.9500 . ?
C8 Th1 2.667(4) . ?
C9 H9 1.0000 . ?
C9 C10 1.542(7) . ?
C9 C11 1.535(6) . ?
C9 Si1 1.901(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 1.0000 . ?
C12 C13 1.546(6) . ?
C12 C14 1.527(7) . ?
C12 Si1 1.894(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.533(6) . ?
C15 C17 1.522(7) . ?
C15 Si1 1.900(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 1.0000 . ?
C18 C19 1.536(8) . ?
C18 C20 1.544(7) . ?
C18 Si2 1.900(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 1.0000 . ?
C21 C22 1.539(6) . ?
C21 C23 1.538(7) . ?
C21 Si2 1.884(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.523(7) . ?
C24 C26 1.525(7) . ?
C24 Si2 1.899(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.413(8) . ?
C27 C31 1.423(7) . ?
C27 C32 1.503(7) . ?
C27 Th1 2.853(5) . ?
C28 C29 1.425(7) . ?
C28 C33 1.513(7) . ?
C28 Th1 2.815(4) . ?
C29 C30 1.418(6) . ?
C29 C34 1.512(7) . ?
C29 Th1 2.785(4) . ?
C30 C31 1.432(6) . ?
C30 C35 1.507(6) . ?
C30 Th1 2.789(4) . ?
C31 C36 1.489(7) . ?
C31 Th1 2.820(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 H32D 0.9800 . ?
C32 H32E 0.9800 . ?
C32 H32F 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 H33D 0.9800 . ?
C33 H33E 0.9800 . ?
C33 H33F 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 H34D 0.9800 . ?
C34 H34E 0.9800 . ?
C34 H34F 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 H35D 0.9800 . ?
C35 H35E 0.9800 . ?
C35 H35F 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 H36D 0.9800 . ?
C36 H36E 0.9800 . ?
C36 H36F 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.480(7) . ?
C37 Th1 2.597(5) . ?
C38 C39 1.408(7) . ?
C38 C43 1.405(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.391(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.362(9) . ?
C41 H41 0.9500 . ?
C41 C42 1.366(9) . ?
C42 H42 0.9500 . ?
C42 C43 1.409(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.426(5) . ?
C44 C51 1.420(6) . ?
C44 Si3 1.918(4) . ?
C44 Th2 2.717(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.420(6) . ?
C45 Th2 2.710(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.420(6) . ?
C46 Th2 2.742(4) . ?
C47 C48 1.424(6) . ?
C47 Si4 1.905(4) . ?
C47 Th2 2.748(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.420(6) . ?
C48 Th2 2.670(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.395(6) . ?
C49 Th2 2.763(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.419(6) . ?
C50 Th2 2.773(4) . ?
C51 H51 0.9500 . ?
C51 Th2 2.682(4) . ?
C52 H52 1.0000 . ?
C52 C53 1.535(6) . ?
C52 C54 1.544(6) . ?
C52 Si3 1.892(5) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55 1.0000 . ?
C55 C56 1.541(7) . ?
C55 C57 1.542(7) . ?
C55 Si3 1.889(5) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58 1.0000 . ?
C58 C59 1.531(6) . ?
C58 C60 1.541(6) . ?
C58 Si3 1.906(4) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61 1.0000 . ?
C61 C62 1.527(7) . ?
C61 C63 1.543(7) . ?
C61 Si4 1.906(5) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64 1.0000 . ?
C64 C65 1.544(7) . ?
C64 C66 1.546(6) . ?
C64 Si4 1.910(5) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67 1.0000 . ?
C67 C68 1.534(7) . ?
C67 C69 1.537(6) . ?
C67 Si4 1.901(5) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.419(6) . ?
C70 C74 1.423(7) . ?
C70 C75 1.501(6) . ?
C70 Th2 2.837(4) . ?
C71 C72 1.420(6) . ?
C71 C76 1.494(7) . ?
C71 Th2 2.815(4) . ?
C72 C73 1.421(6) . ?
C72 C77 1.501(6) . ?
C72 Th2 2.798(4) . ?
C73 C74 1.417(6) . ?
C73 C78 1.504(7) . ?
C73 Th2 2.788(4) . ?
C74 C79 1.516(6) . ?
C74 Th2 2.811(4) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C75 H75D 0.9800 . ?
C75 H75E 0.9800 . ?
C75 H75F 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C76 H76D 0.9800 . ?
C76 H76E 0.9800 . ?
C76 H76F 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C77 H77D 0.9800 . ?
C77 H77E 0.9800 . ?
C77 H77F 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C78 H78D 0.9800 . ?
C78 H78E 0.9800 . ?
C78 H78F 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C79 H79D 0.9800 . ?
C79 H79E 0.9800 . ?
C79 H79F 0.9800 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.480(7) . ?
C80 Th2 2.599(4) . ?
C81 C82 1.415(7) . ?
C81 C86 1.397(7) . ?
C82 H82 0.9500 . ?
C82 C83 1.407(7) . ?
C83 H83 0.9500 . ?
C83 C84 1.363(9) . ?
C84 H84 0.9500 . ?
C84 C85 1.364(9) . ?
C85 H85 0.9500 . ?
C85 C86 1.387(8) . ?
C86 H86 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C8 129.7(4) . . ?
C2 C1 Si1 118.8(3) . . ?
C2 C1 Th1 74.9(2) . . ?
C8 C1 Si1 111.0(3) . . ?
C8 C1 Th1 71.5(2) . . ?
Si1 C1 Th1 140.1(2) . . ?
C1 C2 H2 110.7 . . ?
C1 C2 C3 138.6(4) . . ?
C1 C2 Th1 75.5(2) . . ?
C3 C2 H2 110.7 . . ?
C3 C2 Th1 74.3(2) . . ?
Th1 C2 H2 137.6 . . ?
C2 C3 H3 110.8 . . ?
C2 C3 Th1 75.7(2) . . ?
C4 C3 C2 138.3(4) . . ?
C4 C3 H3 110.8 . . ?
C4 C3 Th1 75.3(2) . . ?
Th1 C3 H3 134.7 . . ?
C3 C4 C5 128.7(4) . . ?
C3 C4 Si2 117.5(3) . . ?
C3 C4 Th1 74.6(2) . . ?
C5 C4 Si2 113.6(3) . . ?
C5 C4 Th1 72.8(2) . . ?
Si2 C4 Th1 135.3(2) . . ?
C4 C5 H5 111.7 . . ?
C4 C5 Th1 76.6(2) . . ?
C6 C5 C4 136.6(4) . . ?
C6 C5 H5 111.7 . . ?
C6 C5 Th1 77.9(3) . . ?
Th1 C5 H5 126.7 . . ?
C5 C6 H6 112.3 . . ?
C5 C6 Th1 72.3(2) . . ?
C7 C6 C5 135.4(4) . . ?
C7 C6 H6 112.3 . . ?
C7 C6 Th1 74.4(3) . . ?
Th1 C6 H6 139.2 . . ?
C6 C7 H7 112.0 . . ?
C6 C7 C8 135.9(4) . . ?
C6 C7 Th1 76.1(3) . . ?
C8 C7 H7 112.0 . . ?
C8 C7 Th1 72.1(3) . . ?
Th1 C7 H7 137.0 . . ?
C1 C8 H8 112.5 . . ?
C1 C8 Th1 78.0(3) . . ?
C7 C8 C1 135.1(4) . . ?
C7 C8 H8 112.5 . . ?
C7 C8 Th1 77.5(3) . . ?
Th1 C8 H8 123.7 . . ?
C10 C9 H9 106.4 . . ?
C10 C9 Si1 111.5(3) . . ?
C11 C9 H9 106.4 . . ?
C11 C9 C10 109.2(4) . . ?
C11 C9 Si1 116.4(3) . . ?
Si1 C9 H9 106.4 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 H12 105.9 . . ?
C13 C12 Si1 114.1(3) . . ?
C14 C12 H12 105.9 . . ?
C14 C12 C13 108.9(4) . . ?
C14 C12 Si1 115.4(3) . . ?
Si1 C12 H12 105.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 H15 106.0 . . ?
C16 C15 Si1 113.6(3) . . ?
C17 C15 H15 106.0 . . ?
C17 C15 C16 109.6(4) . . ?
C17 C15 Si1 114.8(4) . . ?
Si1 C15 H15 106.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 H18 105.9 . . ?
C19 C18 C20 109.5(5) . . ?
C19 C18 Si2 112.6(4) . . ?
C20 C18 H18 105.9 . . ?
C20 C18 Si2 116.2(4) . . ?
Si2 C18 H18 105.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 H21 105.8 . . ?
C22 C21 Si2 111.3(3) . . ?
C23 C21 H21 105.8 . . ?
C23 C21 C22 109.5(4) . . ?
C23 C21 Si2 117.8(3) . . ?
Si2 C21 H21 105.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 H24 104.9 . . ?
C25 C24 C26 111.2(4) . . ?
C25 C24 Si2 110.6(3) . . ?
C26 C24 H24 104.9 . . ?
C26 C24 Si2 118.9(4) . . ?
Si2 C24 H24 104.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C31 108.5(4) . . ?
C28 C27 C32 125.2(5) . . ?
C28 C27 Th1 74.1(3) . . ?
C31 C27 C32 125.4(5) . . ?
C31 C27 Th1 74.2(3) . . ?
C32 C27 Th1 126.1(3) . . ?
C27 C28 C29 108.1(4) . . ?
C27 C28 C33 125.2(5) . . ?
C27 C28 Th1 77.1(3) . . ?
C29 C28 C33 126.3(6) . . ?
C29 C28 Th1 74.1(3) . . ?
C33 C28 Th1 120.7(3) . . ?
C28 C29 C34 125.9(5) . . ?
C28 C29 Th1 76.4(3) . . ?
C30 C29 C28 107.9(4) . . ?
C30 C29 C34 125.6(5) . . ?
C30 C29 Th1 75.4(3) . . ?
C34 C29 Th1 121.3(3) . . ?
C29 C30 C31 108.2(4) . . ?
C29 C30 C35 126.5(4) . . ?
C29 C30 Th1 75.1(3) . . ?
C31 C30 C35 124.9(4) . . ?
C31 C30 Th1 76.4(3) . . ?
C35 C30 Th1 120.3(3) . . ?
C27 C31 C30 107.3(4) . . ?
C27 C31 C36 125.1(5) . . ?
C27 C31 Th1 76.8(3) . . ?
C30 C31 C36 127.1(4) . . ?
C30 C31 Th1 74.0(2) . . ?
C36 C31 Th1 122.0(3) . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
C27 C32 H32D 109.5 . . ?
C27 C32 H32E 109.5 . . ?
C27 C32 H32F 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32A C32 H32D 141.1 . . ?
H32A C32 H32E 56.3 . . ?
H32A C32 H32F 56.3 . . ?
H32B C32 H32C 109.5 . . ?
H32B C32 H32D 56.3 . . ?
H32B C32 H32E 141.1 . . ?
H32B C32 H32F 56.3 . . ?
H32C C32 H32D 56.3 . . ?
H32C C32 H32E 56.3 . . ?
H32C C32 H32F 141.1 . . ?
H32D C32 H32E 109.5 . . ?
H32D C32 H32F 109.5 . . ?
H32E C32 H32F 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
C28 C33 H33D 109.5 . . ?
C28 C33 H33E 109.5 . . ?
C28 C33 H33F 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33A C33 H33D 141.1 . . ?
H33A C33 H33E 56.3 . . ?
H33A C33 H33F 56.3 . . ?
H33B C33 H33C 109.5 . . ?
H33B C33 H33D 56.3 . . ?
H33B C33 H33E 141.1 . . ?
H33B C33 H33F 56.3 . . ?
H33C C33 H33D 56.3 . . ?
H33C C33 H33E 56.3 . . ?
H33C C33 H33F 141.1 . . ?
H33D C33 H33E 109.5 . . ?
H33D C33 H33F 109.5 . . ?
H33E C33 H33F 109.5 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
C29 C34 H34D 109.5 . . ?
C29 C34 H34E 109.5 . . ?
C29 C34 H34F 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34A C34 H34D 141.1 . . ?
H34A C34 H34E 56.3 . . ?
H34A C34 H34F 56.3 . . ?
H34B C34 H34C 109.5 . . ?
H34B C34 H34D 56.3 . . ?
H34B C34 H34E 141.1 . . ?
H34B C34 H34F 56.3 . . ?
H34C C34 H34D 56.3 . . ?
H34C C34 H34E 56.3 . . ?
H34C C34 H34F 141.1 . . ?
H34D C34 H34E 109.5 . . ?
H34D C34 H34F 109.5 . . ?
H34E C34 H34F 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
C30 C35 H35D 109.5 . . ?
C30 C35 H35E 109.5 . . ?
C30 C35 H35F 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35A C35 H35D 141.1 . . ?
H35A C35 H35E 56.3 . . ?
H35A C35 H35F 56.3 . . ?
H35B C35 H35C 109.5 . . ?
H35B C35 H35D 56.3 . . ?
H35B C35 H35E 141.1 . . ?
H35B C35 H35F 56.3 . . ?
H35C C35 H35D 56.3 . . ?
H35C C35 H35E 56.3 . . ?
H35C C35 H35F 141.1 . . ?
H35D C35 H35E 109.5 . . ?
H35D C35 H35F 109.5 . . ?
H35E C35 H35F 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
C31 C36 H36D 109.5 . . ?
C31 C36 H36E 109.5 . . ?
C31 C36 H36F 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36A C36 H36D 141.1 . . ?
H36A C36 H36E 56.3 . . ?
H36A C36 H36F 56.3 . . ?
H36B C36 H36C 109.5 . . ?
H36B C36 H36D 56.3 . . ?
H36B C36 H36E 141.1 . . ?
H36B C36 H36F 56.3 . . ?
H36C C36 H36D 56.3 . . ?
H36C C36 H36E 56.3 . . ?
H36C C36 H36F 141.1 . . ?
H36D C36 H36E 109.5 . . ?
H36D C36 H36F 109.5 . . ?
H36E C36 H36F 109.5 . . ?
H37A C37 H37B 106.2 . . ?
C38 C37 H37A 105.9 . . ?
C38 C37 H37B 105.9 . . ?
C38 C37 Th1 125.8(3) . . ?
Th1 C37 H37A 105.9 . . ?
Th1 C37 H37B 105.9 . . ?
C39 C38 C37 122.1(5) . . ?
C43 C38 C37 121.8(5) . . ?
C43 C38 C39 116.1(5) . . ?
C38 C39 H39 119.1 . . ?
C40 C39 C38 121.8(5) . . ?
C40 C39 H39 119.1 . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 121.1(6) . . ?
C41 C40 H40 119.5 . . ?
C40 C41 H41 120.5 . . ?
C40 C41 C42 118.9(6) . . ?
C42 C41 H41 120.5 . . ?
C41 C42 H42 119.2 . . ?
C41 C42 C43 121.5(6) . . ?
C43 C42 H42 119.2 . . ?
C38 C43 C42 120.5(6) . . ?
C38 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C45 C44 Si3 117.4(3) . . ?
C45 C44 Th2 74.5(2) . . ?
C51 C44 C45 129.5(4) . . ?
C51 C44 Si3 113.0(3) . . ?
C51 C44 Th2 73.4(2) . . ?
Si3 C44 Th2 135.3(2) . . ?
C44 C45 H45 111.2 . . ?
C44 C45 Th2 75.0(2) . . ?
C46 C45 C44 137.7(4) . . ?
C46 C45 H45 111.2 . . ?
C46 C45 Th2 76.2(2) . . ?
Th2 C45 H45 133.6 . . ?
C45 C46 H46 111.0 . . ?
C45 C46 Th2 73.7(2) . . ?
C47 C46 C45 138.0(4) . . ?
C47 C46 H46 111.0 . . ?
C47 C46 Th2 75.2(2) . . ?
Th2 C46 H46 138.4 . . ?
C46 C47 C48 129.8(4) . . ?
C46 C47 Si4 118.8(3) . . ?
C46 C47 Th2 74.8(2) . . ?
C48 C47 Si4 111.1(3) . . ?
C48 C47 Th2 71.8(2) . . ?
Si4 C47 Th2 139.3(2) . . ?
C47 C48 H48 112.1 . . ?
C47 C48 Th2 77.8(2) . . ?
C49 C48 C47 135.9(4) . . ?
C49 C48 H48 112.1 . . ?
C49 C48 Th2 78.5(2) . . ?
Th2 C48 H48 123.1 . . ?
C48 C49 H49 112.3 . . ?
C48 C49 Th2 71.3(2) . . ?
C50 C49 C48 135.4(4) . . ?
C50 C49 H49 112.3 . . ?
C50 C49 Th2 75.8(3) . . ?
Th2 C49 H49 138.3 . . ?
C49 C50 H50 112.4 . . ?
C49 C50 C51 135.2(4) . . ?
C49 C50 Th2 75.0(3) . . ?
C51 C50 H50 112.4 . . ?
C51 C50 Th2 71.4(2) . . ?
Th2 C50 H50 139.2 . . ?
C44 C51 H51 111.6 . . ?
C44 C51 Th2 76.1(2) . . ?
C50 C51 C44 136.8(4) . . ?
C50 C51 H51 111.6 . . ?
C50 C51 Th2 78.5(2) . . ?
Th2 C51 H51 126.7 . . ?
C53 C52 H52 105.6 . . ?
C53 C52 C54 109.7(4) . . ?
C53 C52 Si3 115.9(3) . . ?
C54 C52 H52 105.6 . . ?
C54 C52 Si3 113.4(3) . . ?
Si3 C52 H52 105.6 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 H55 106.1 . . ?
C56 C55 C57 109.0(4) . . ?
C56 C55 Si3 112.7(4) . . ?
C57 C55 H55 106.1 . . ?
C57 C55 Si3 116.1(3) . . ?
Si3 C55 H55 106.1 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 H58 106.0 . . ?
C59 C58 C60 110.3(4) . . ?
C59 C58 Si3 117.3(3) . . ?
C60 C58 H58 106.0 . . ?
C60 C58 Si3 110.6(3) . . ?
Si3 C58 H58 106.0 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 H61 106.3 . . ?
C62 C61 C63 109.5(4) . . ?
C62 C61 Si4 112.1(3) . . ?
C63 C61 H61 106.3 . . ?
C63 C61 Si4 115.8(3) . . ?
Si4 C61 H61 106.3 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 H64 105.9 . . ?
C65 C64 C66 109.4(4) . . ?
C65 C64 Si4 114.5(3) . . ?
C66 C64 H64 105.9 . . ?
C66 C64 Si4 114.4(3) . . ?
Si4 C64 H64 105.9 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 H67 106.1 . . ?
C68 C67 C69 109.7(4) . . ?
C68 C67 Si4 115.0(3) . . ?
C69 C67 H67 106.1 . . ?
C69 C67 Si4 113.2(3) . . ?
Si4 C67 H67 106.1 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C71 C70 C74 107.5(4) . . ?
C71 C70 C75 125.3(5) . . ?
C71 C70 Th2 74.6(2) . . ?
C74 C70 C75 126.1(4) . . ?
C74 C70 Th2 74.4(3) . . ?
C75 C70 Th2 126.0(3) . . ?
C70 C71 C72 108.6(4) . . ?
C70 C71 C76 123.9(4) . . ?
C70 C71 Th2 76.3(3) . . ?
C72 C71 C76 127.1(4) . . ?
C72 C71 Th2 74.7(2) . . ?
C76 C71 Th2 121.0(3) . . ?
C71 C72 C73 107.5(4) . . ?
C71 C72 C77 125.1(4) . . ?
C71 C72 Th2 76.0(2) . . ?
C73 C72 C77 127.1(4) . . ?
C73 C72 Th2 74.9(3) . . ?
C77 C72 Th2 119.9(3) . . ?
C72 C73 C78 125.5(4) . . ?
C72 C73 Th2 75.7(2) . . ?
C74 C73 C72 108.3(4) . . ?
C74 C73 C78 125.6(4) . . ?
C74 C73 Th2 76.3(3) . . ?
C78 C73 Th2 121.6(3) . . ?
C70 C74 C79 125.1(5) . . ?
C70 C74 Th2 76.4(2) . . ?
C73 C74 C70 108.1(4) . . ?
C73 C74 C79 126.7(5) . . ?
C73 C74 Th2 74.4(2) . . ?
C79 C74 Th2 119.1(3) . . ?
C70 C75 H75A 109.5 . . ?
C70 C75 H75B 109.5 . . ?
C70 C75 H75C 109.5 . . ?
C70 C75 H75D 109.5 . . ?
C70 C75 H75E 109.5 . . ?
C70 C75 H75F 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75A C75 H75D 141.1 . . ?
H75A C75 H75E 56.3 . . ?
H75A C75 H75F 56.3 . . ?
H75B C75 H75C 109.5 . . ?
H75B C75 H75D 56.3 . . ?
H75B C75 H75E 141.1 . . ?
H75B C75 H75F 56.3 . . ?
H75C C75 H75D 56.3 . . ?
H75C C75 H75E 56.3 . . ?
H75C C75 H75F 141.1 . . ?
H75D C75 H75E 109.5 . . ?
H75D C75 H75F 109.5 . . ?
H75E C75 H75F 109.5 . . ?
C71 C76 H76A 109.5 . . ?
C71 C76 H76B 109.5 . . ?
C71 C76 H76C 109.5 . . ?
C71 C76 H76D 109.5 . . ?
C71 C76 H76E 109.5 . . ?
C71 C76 H76F 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76A C76 H76D 141.1 . . ?
H76A C76 H76E 56.3 . . ?
H76A C76 H76F 56.3 . . ?
H76B C76 H76C 109.5 . . ?
H76B C76 H76D 56.3 . . ?
H76B C76 H76E 141.1 . . ?
H76B C76 H76F 56.3 . . ?
H76C C76 H76D 56.3 . . ?
H76C C76 H76E 56.3 . . ?
H76C C76 H76F 141.1 . . ?
H76D C76 H76E 109.5 . . ?
H76D C76 H76F 109.5 . . ?
H76E C76 H76F 109.5 . . ?
C72 C77 H77A 109.5 . . ?
C72 C77 H77B 109.5 . . ?
C72 C77 H77C 109.5 . . ?
C72 C77 H77D 109.5 . . ?
C72 C77 H77E 109.5 . . ?
C72 C77 H77F 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77A C77 H77D 141.1 . . ?
H77A C77 H77E 56.3 . . ?
H77A C77 H77F 56.3 . . ?
H77B C77 H77C 109.5 . . ?
H77B C77 H77D 56.3 . . ?
H77B C77 H77E 141.1 . . ?
H77B C77 H77F 56.3 . . ?
H77C C77 H77D 56.3 . . ?
H77C C77 H77E 56.3 . . ?
H77C C77 H77F 141.1 . . ?
H77D C77 H77E 109.5 . . ?
H77D C77 H77F 109.5 . . ?
H77E C77 H77F 109.5 . . ?
C73 C78 H78A 109.5 . . ?
C73 C78 H78B 109.5 . . ?
C73 C78 H78C 109.5 . . ?
C73 C78 H78D 109.5 . . ?
C73 C78 H78E 109.5 . . ?
C73 C78 H78F 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78A C78 H78D 141.1 . . ?
H78A C78 H78E 56.3 . . ?
H78A C78 H78F 56.3 . . ?
H78B C78 H78C 109.5 . . ?
H78B C78 H78D 56.3 . . ?
H78B C78 H78E 141.1 . . ?
H78B C78 H78F 56.3 . . ?
H78C C78 H78D 56.3 . . ?
H78C C78 H78E 56.3 . . ?
H78C C78 H78F 141.1 . . ?
H78D C78 H78E 109.5 . . ?
H78D C78 H78F 109.5 . . ?
H78E C78 H78F 109.5 . . ?
C74 C79 H79A 109.5 . . ?
C74 C79 H79B 109.5 . . ?
C74 C79 H79C 109.5 . . ?
C74 C79 H79D 109.5 . . ?
C74 C79 H79E 109.5 . . ?
C74 C79 H79F 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79A C79 H79D 141.1 . . ?
H79A C79 H79E 56.3 . . ?
H79A C79 H79F 56.3 . . ?
H79B C79 H79C 109.5 . . ?
H79B C79 H79D 56.3 . . ?
H79B C79 H79E 141.1 . . ?
H79B C79 H79F 56.3 . . ?
H79C C79 H79D 56.3 . . ?
H79C C79 H79E 56.3 . . ?
H79C C79 H79F 141.1 . . ?
H79D C79 H79E 109.5 . . ?
H79D C79 H79F 109.5 . . ?
H79E C79 H79F 109.5 . . ?
H80A C80 H80B 106.2 . . ?
C81 C80 H80A 105.9 . . ?
C81 C80 H80B 105.9 . . ?
C81 C80 Th2 125.6(3) . . ?
Th2 C80 H80A 105.9 . . ?
Th2 C80 H80B 105.9 . . ?
C82 C81 C80 122.0(5) . . ?
C86 C81 C80 121.9(5) . . ?
C86 C81 C82 116.1(5) . . ?
C81 C82 H82 119.6 . . ?
C83 C82 C81 120.9(6) . . ?
C83 C82 H82 119.6 . . ?
C82 C83 H83 119.5 . . ?
C84 C83 C82 120.9(6) . . ?
C84 C83 H83 119.5 . . ?
C83 C84 H84 120.6 . . ?
C83 C84 C85 118.9(6) . . ?
C85 C84 H84 120.6 . . ?
C84 C85 H85 119.1 . . ?
C84 C85 C86 121.7(6) . . ?
C86 C85 H85 119.1 . . ?
C81 C86 H86 119.3 . . ?
C85 C86 C81 121.5(6) . . ?
C85 C86 H86 119.3 . . ?
C9 Si1 C1 107.5(2) . . ?
C12 Si1 C1 110.3(2) . . ?
C12 Si1 C9 106.9(2) . . ?
C12 Si1 C15 113.3(2) . . ?
C15 Si1 C1 110.4(2) . . ?
C15 Si1 C9 108.2(2) . . ?
C18 Si2 C4 108.5(2) . . ?
C21 Si2 C4 109.7(2) . . ?
C21 Si2 C18 108.4(2) . . ?
C21 Si2 C24 111.9(2) . . ?
C24 Si2 C4 111.6(2) . . ?
C24 Si2 C18 106.7(2) . . ?
C52 Si3 C44 107.6(2) . . ?
C52 Si3 C58 112.3(2) . . ?
C55 Si3 C44 109.91(19) . . ?
C55 Si3 C52 109.5(2) . . ?
C55 Si3 C58 111.5(2) . . ?
C58 Si3 C44 105.89(19) . . ?
C47 Si4 C61 108.0(2) . . ?
C47 Si4 C64 111.3(2) . . ?
C61 Si4 C64 106.2(2) . . ?
C67 Si4 C47 109.39(19) . . ?
C67 Si4 C61 108.1(2) . . ?
C67 Si4 C64 113.6(2) . . ?
C1 Th1 C6 77.38(13) . . ?
C1 Th1 C28 150.23(15) . . ?
C1 Th1 C29 149.56(14) . . ?
C1 Th1 C30 120.14(13) . . ?
C2 Th1 C1 29.60(12) . . ?
C2 Th1 C6 82.29(13) . . ?
C2 Th1 C28 168.77(14) . . ?
C2 Th1 C29 161.16(14) . . ?
C2 Th1 C30 141.79(13) . . ?
C3 Th1 C1 57.62(13) . . ?
C3 Th1 C2 30.05(12) . . ?
C3 Th1 C4 30.08(12) . . ?
C3 Th1 C6 75.06(13) . . ?
C3 Th1 C7 83.15(13) . . ?
C3 Th1 C28 142.14(13) . . ?
C3 Th1 C29 149.24(14) . . ?
C3 Th1 C30 163.88(13) . . ?
C4 Th1 C1 80.08(12) . . ?
C4 Th1 C2 57.84(12) . . ?
C4 Th1 C6 57.31(13) . . ?
C4 Th1 C28 112.78(13) . . ?
C4 Th1 C29 130.36(13) . . ?
C4 Th1 C30 159.59(13) . . ?
C5 Th1 C1 87.15(13) . . ?
C5 Th1 C2 76.87(13) . . ?
C5 Th1 C3 56.62(12) . . ?
C5 Th1 C4 30.57(13) . . ?
C5 Th1 C6 29.87(13) . . ?
C5 Th1 C7 57.22(13) . . ?
C5 Th1 C28 92.03(13) . . ?
C5 Th1 C29 118.77(13) . . ?
C5 Th1 C30 138.59(13) . . ?
C6 Th1 C28 87.22(14) . . ?
C6 Th1 C29 116.54(13) . . ?
C6 Th1 C30 120.86(13) . . ?
C7 Th1 C1 57.28(12) . . ?
C7 Th1 C2 74.93(13) . . ?
C7 Th1 C4 78.13(13) . . ?
C7 Th1 C6 29.56(13) . . ?
C7 Th1 C28 97.76(15) . . ?
C7 Th1 C29 121.60(14) . . ?
C7 Th1 C30 109.44(13) . . ?
C8 Th1 C1 30.51(12) . . ?
C8 Th1 C2 56.54(13) . . ?
C8 Th1 C3 77.77(13) . . ?
C8 Th1 C4 88.38(13) . . ?
C8 Th1 C5 79.46(13) . . ?
C8 Th1 C6 57.59(13) . . ?
C8 Th1 C7 30.40(12) . . ?
C8 Th1 C28 120.30(15) . . ?
C8 Th1 C29 132.92(14) . . ?
C8 Th1 C30 107.77(14) . . ?
C29 Th1 C28 29.48(14) . . ?
C29 Th1 C30 29.48(13) . . ?
C30 Th1 C28 48.42(13) . . ?
C37 Th1 C1 94.64(14) . . ?
C37 Th1 C2 81.62(14) . . ?
C37 Th1 C3 84.47(14) . . ?
C37 Th1 C4 102.72(14) . . ?
C37 Th1 C5 132.16(14) . . ?
C37 Th1 C6 159.25(14) . . ?
C37 Th1 C7 151.63(14) . . ?
C37 Th1 C8 121.62(14) . . ?
C37 Th1 C28 107.60(16) . . ?
C37 Th1 C29 79.87(15) . . ?
C37 Th1 C30 79.76(14) . . ?
C44 Th2 C46 58.19(12) . . ?
C44 Th2 C47 80.49(12) . . ?
C44 Th2 C49 78.00(13) . . ?
C44 Th2 C50 57.47(13) . . ?
C44 Th2 C72 156.99(13) . . ?
C44 Th2 C73 127.59(13) . . ?
C44 Th2 C74 111.06(12) . . ?
C45 Th2 C44 30.48(12) . . ?
C45 Th2 C46 30.19(12) . . ?
C45 Th2 C47 58.12(13) . . ?
C45 Th2 C49 83.56(13) . . ?
C45 Th2 C50 75.68(13) . . ?
C45 Th2 C72 162.44(13) . . ?
C45 Th2 C73 146.45(14) . . ?
C45 Th2 C74 140.59(13) . . ?
C46 Th2 C47 29.98(12) . . ?
C46 Th2 C49 75.16(12) . . ?
C46 Th2 C50 82.59(12) . . ?
C46 Th2 C72 143.20(12) . . ?
C46 Th2 C73 160.97(13) . . ?
C46 Th2 C74 168.03(13) . . ?
C47 Th2 C49 57.15(12) . . ?
C47 Th2 C50 77.21(12) . . ?
C47 Th2 C72 122.48(13) . . ?
C47 Th2 C73 151.92(13) . . ?
C47 Th2 C74 151.12(14) . . ?
C48 Th2 C44 88.37(13) . . ?
C48 Th2 C45 78.15(13) . . ?
C48 Th2 C46 56.80(13) . . ?
C48 Th2 C47 30.43(12) . . ?
C48 Th2 C49 30.24(12) . . ?
C48 Th2 C50 57.15(13) . . ?
C48 Th2 C51 79.23(13) . . ?
C48 Th2 C72 110.73(13) . . ?
C48 Th2 C73 135.21(13) . . ?
C48 Th2 C74 121.15(14) . . ?
C49 Th2 C50 29.19(12) . . ?
C49 Th2 C72 111.90(13) . . ?
C49 Th2 C73 122.73(13) . . ?
C49 Th2 C74 98.19(14) . . ?
C50 Th2 C72 121.87(13) . . ?
C50 Th2 C73 116.12(13) . . ?
C50 Th2 C74 86.88(13) . . ?
C51 Th2 C44 30.48(12) . . ?
C51 Th2 C45 57.01(12) . . ?
C51 Th2 C46 77.14(12) . . ?
C51 Th2 C47 87.25(12) . . ?
C51 Th2 C49 57.05(13) . . ?
C51 Th2 C50 30.10(13) . . ?
C51 Th2 C72 138.10(13) . . ?
C51 Th2 C73 116.96(13) . . ?
C51 Th2 C74 90.90(13) . . ?
C72 Th2 C74 48.42(13) . . ?
C73 Th2 C72 29.48(13) . . ?
C73 Th2 C74 29.31(13) . . ?
C80 Th2 C44 101.50(14) . . ?
C80 Th2 C45 83.11(14) . . ?
C80 Th2 C46 81.22(14) . . ?
C80 Th2 C47 95.37(14) . . ?
C80 Th2 C48 122.77(14) . . ?
C80 Th2 C49 152.41(14) . . ?
C80 Th2 C50 158.35(14) . . ?
C80 Th2 C51 130.77(14) . . ?
C80 Th2 C72 79.36(14) . . ?
C80 Th2 C73 79.80(14) . . ?
C80 Th2 C74 107.41(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 2.7(10) . . . . ?
C1 C2 C3 Th1 -44.5(6) . . . . ?
C2 C1 C8 C7 -7.7(9) . . . . ?
C2 C1 C8 Th1 50.5(5) . . . . ?
C2 C3 C4 C5 4.9(9) . . . . ?
C2 C3 C4 Si2 179.2(4) . . . . ?
C2 C3 C4 Th1 -47.3(5) . . . . ?
C3 C4 C5 C6 2.7(9) . . . . ?
C3 C4 C5 Th1 -52.8(4) . . . . ?
C4 C5 C6 C7 -11.8(9) . . . . ?
C4 C5 C6 Th1 -55.1(5) . . . . ?
C5 C6 C7 C8 1.8(10) . . . . ?
C5 C6 C7 Th1 -42.7(5) . . . . ?
C6 C7 C8 C1 12.7(9) . . . . ?
C6 C7 C8 Th1 -45.7(5) . . . . ?
C8 C1 C2 C3 -5.1(9) . . . . ?
C8 C1 C2 Th1 -49.3(5) . . . . ?
C13 C12 Si1 C1 159.0(3) . . . . ?
C13 C12 Si1 C9 42.4(4) . . . . ?
C13 C12 Si1 C15 -76.7(4) . . . . ?
C14 C12 Si1 C1 -73.8(4) . . . . ?
C14 C12 Si1 C9 169.6(3) . . . . ?
C14 C12 Si1 C15 50.5(4) . . . . ?
C19 C18 Si2 C4 -78.9(4) . . . . ?
C19 C18 Si2 C21 40.2(4) . . . . ?
C19 C18 Si2 C24 160.8(4) . . . . ?
C20 C18 Si2 C4 153.7(4) . . . . ?
C20 C18 Si2 C21 -87.2(5) . . . . ?
C20 C18 Si2 C24 33.4(5) . . . . ?
C22 C21 Si2 C4 -177.7(3) . . . . ?
C22 C21 Si2 C18 64.0(4) . . . . ?
C22 C21 Si2 C24 -53.3(4) . . . . ?
C23 C21 Si2 C4 -50.0(4) . . . . ?
C23 C21 Si2 C18 -168.3(3) . . . . ?
C23 C21 Si2 C24 74.4(4) . . . . ?
C25 C24 Si2 C4 -48.7(4) . . . . ?
C25 C24 Si2 C18 69.6(4) . . . . ?
C25 C24 Si2 C21 -172.1(4) . . . . ?
C26 C24 Si2 C4 81.8(4) . . . . ?
C26 C24 Si2 C18 -159.9(4) . . . . ?
C26 C24 Si2 C21 -41.6(5) . . . . ?
C27 C28 C29 C30 -0.7(5) . . . . ?
C27 C28 C29 C34 170.8(4) . . . . ?
C27 C28 C29 Th1 -70.2(3) . . . . ?
C28 C27 C31 C30 -1.6(5) . . . . ?
C28 C27 C31 C36 -173.3(4) . . . . ?
C28 C27 C31 Th1 66.7(3) . . . . ?
C28 C29 C30 C31 -0.3(5) . . . . ?
C28 C29 C30 C35 172.9(4) . . . . ?
C28 C29 C30 Th1 -70.2(3) . . . . ?
C29 C30 C31 C27 1.2(5) . . . . ?
C29 C30 C31 C36 172.6(4) . . . . ?
C29 C30 C31 Th1 -69.0(3) . . . . ?
C31 C27 C28 C29 1.5(5) . . . . ?
C31 C27 C28 C33 174.7(4) . . . . ?
C31 C27 C28 Th1 -66.8(3) . . . . ?
C32 C27 C28 C29 -168.5(4) . . . . ?
C32 C27 C28 C33 4.7(8) . . . . ?
C32 C27 C28 Th1 123.3(5) . . . . ?
C32 C27 C31 C30 168.3(4) . . . . ?
C32 C27 C31 C36 -3.3(7) . . . . ?
C32 C27 C31 Th1 -123.4(5) . . . . ?
C33 C28 C29 C30 -173.8(5) . . . . ?
C33 C28 C29 C34 -2.3(8) . . . . ?
C33 C28 C29 Th1 116.7(5) . . . . ?
C34 C29 C30 C31 -171.8(4) . . . . ?
C34 C29 C30 C35 1.3(7) . . . . ?
C34 C29 C30 Th1 118.3(5) . . . . ?
C35 C30 C31 C27 -172.1(4) . . . . ?
C35 C30 C31 C36 -0.7(7) . . . . ?
C35 C30 C31 Th1 117.7(4) . . . . ?
C37 C38 C39 C40 -177.3(4) . . . . ?
C37 C38 C43 C42 177.1(5) . . . . ?
C38 C39 C40 C41 -0.8(8) . . . . ?
C39 C38 C43 C42 -2.0(7) . . . . ?
C39 C40 C41 C42 0.0(9) . . . . ?
C40 C41 C42 C43 -0.2(9) . . . . ?
C41 C42 C43 C38 1.3(9) . . . . ?
C43 C38 C39 C40 1.8(7) . . . . ?
C44 C45 C46 C47 -4.5(10) . . . . ?
C44 C45 C46 Th2 -48.2(5) . . . . ?
C45 C44 C51 C50 -3.0(8) . . . . ?
C45 C44 C51 Th2 52.7(4) . . . . ?
C45 C46 C47 C48 6.2(9) . . . . ?
C45 C46 C47 Si4 178.4(4) . . . . ?
C45 C46 C47 Th2 -43.3(5) . . . . ?
C46 C47 C48 C49 8.3(9) . . . . ?
C46 C47 C48 Th2 -50.6(5) . . . . ?
C47 C48 C49 C50 -14.2(9) . . . . ?
C47 C48 C49 Th2 -58.7(5) . . . . ?
C48 C49 C50 C51 -0.7(9) . . . . ?
C48 C49 C50 Th2 -43.2(5) . . . . ?
C49 C50 C51 C44 11.3(9) . . . . ?
C49 C50 C51 Th2 -43.5(5) . . . . ?
C51 C44 C45 C46 -3.7(9) . . . . ?
C51 C44 C45 Th2 -52.3(4) . . . . ?
C53 C52 Si3 C44 61.1(4) . . . . ?
C53 C52 Si3 C55 -179.4(3) . . . . ?
C53 C52 Si3 C58 -55.0(4) . . . . ?
C54 C52 Si3 C44 -170.6(3) . . . . ?
C54 C52 Si3 C55 -51.1(4) . . . . ?
C54 C52 Si3 C58 73.2(4) . . . . ?
C56 C55 Si3 C44 75.0(4) . . . . ?
C56 C55 Si3 C52 -43.0(4) . . . . ?
C56 C55 Si3 C58 -167.9(3) . . . . ?
C57 C55 Si3 C44 -158.2(4) . . . . ?
C57 C55 Si3 C52 83.7(4) . . . . ?
C57 C55 Si3 C58 -41.2(4) . . . . ?
C70 C71 C72 C73 -0.6(5) . . . . ?
C70 C71 C72 C77 173.5(4) . . . . ?
C70 C71 C72 Th2 -69.5(3) . . . . ?
C71 C70 C74 C73 -0.5(5) . . . . ?
C71 C70 C74 C79 -176.0(4) . . . . ?
C71 C70 C74 Th2 67.8(3) . . . . ?
C71 C72 C73 C74 0.3(5) . . . . ?
C71 C72 C73 C78 171.6(4) . . . . ?
C71 C72 C73 Th2 -69.6(3) . . . . ?
C72 C73 C74 C70 0.1(5) . . . . ?
C72 C73 C74 C79 175.5(4) . . . . ?
C72 C73 C74 Th2 -69.6(3) . . . . ?
C74 C70 C71 C72 0.7(5) . . . . ?
C74 C70 C71 C76 173.9(4) . . . . ?
C74 C70 C71 Th2 -67.7(3) . . . . ?
C75 C70 C71 C72 -168.1(4) . . . . ?
C75 C70 C71 C76 5.2(7) . . . . ?
C75 C70 C71 Th2 123.5(4) . . . . ?
C75 C70 C74 C73 168.2(4) . . . . ?
C75 C70 C74 C79 -7.4(7) . . . . ?
C75 C70 C74 Th2 -123.5(4) . . . . ?
C76 C71 C72 C73 -173.6(4) . . . . ?
C76 C71 C72 C77 0.6(7) . . . . ?
C76 C71 C72 Th2 117.5(5) . . . . ?
C77 C72 C73 C74 -173.7(4) . . . . ?
C77 C72 C73 C78 -2.4(7) . . . . ?
C77 C72 C73 Th2 116.3(4) . . . . ?
C78 C73 C74 C70 -171.2(4) . . . . ?
C78 C73 C74 C79 4.3(8) . . . . ?
C78 C73 C74 Th2 119.2(5) . . . . ?
C80 C81 C82 C83 178.7(4) . . . . ?
C80 C81 C86 C85 -178.0(5) . . . . ?
C81 C82 C83 C84 0.6(8) . . . . ?
C82 C81 C86 C85 2.0(7) . . . . ?
C82 C83 C84 C85 -0.6(8) . . . . ?
C83 C84 C85 C86 1.3(9) . . . . ?
C84 C85 C86 C81 -2.1(9) . . . . ?
C86 C81 C82 C83 -1.3(7) . . . . ?
Si1 C1 C2 C3 -176.5(5) . . . . ?
Si1 C1 C2 Th1 139.3(3) . . . . ?
Si1 C1 C8 C7 164.2(4) . . . . ?
Si1 C1 C8 Th1 -137.5(2) . . . . ?
Si2 C4 C5 C6 -171.8(5) . . . . ?
Si2 C4 C5 Th1 132.6(2) . . . . ?
Si3 C44 C45 C46 -178.0(4) . . . . ?
Si3 C44 C45 Th2 133.4(3) . . . . ?
Si3 C44 C51 C50 171.6(4) . . . . ?
Si3 C44 C51 Th2 -132.8(2) . . . . ?
Si4 C47 C48 C49 -164.3(4) . . . . ?
Si4 C47 C48 Th2 136.7(2) . . . . ?
Th1 C1 C2 C3 44.2(6) . . . . ?
Th1 C1 C8 C7 -58.3(5) . . . . ?
Th1 C2 C3 C4 47.2(5) . . . . ?
Th1 C3 C4 C5 52.1(4) . . . . ?
Th1 C3 C4 Si2 -133.5(3) . . . . ?
Th1 C4 C5 C6 55.5(5) . . . . ?
Th1 C5 C6 C7 43.3(5) . . . . ?
Th1 C6 C7 C8 44.6(5) . . . . ?
Th1 C7 C8 C1 58.5(5) . . . . ?
Th1 C27 C28 C29 68.2(3) . . . . ?
Th1 C27 C28 C33 -118.6(5) . . . . ?
Th1 C27 C31 C30 -68.3(3) . . . . ?
Th1 C27 C31 C36 120.0(4) . . . . ?
Th1 C28 C29 C30 69.5(3) . . . . ?
Th1 C28 C29 C34 -119.0(5) . . . . ?
Th1 C29 C30 C31 69.9(3) . . . . ?
Th1 C29 C30 C35 -116.9(4) . . . . ?
Th1 C30 C31 C27 70.2(3) . . . . ?
Th1 C30 C31 C36 -118.3(5) . . . . ?
Th1 C37 C38 C39 80.9(5) . . . . ?
Th1 C37 C38 C43 -98.1(5) . . . . ?
Th2 C44 C45 C46 48.6(5) . . . . ?
Th2 C44 C51 C50 -55.6(5) . . . . ?
Th2 C45 C46 C47 43.8(5) . . . . ?
Th2 C46 C47 C48 49.5(5) . . . . ?
Th2 C46 C47 Si4 -138.3(3) . . . . ?
Th2 C47 C48 C49 58.9(5) . . . . ?
Th2 C48 C49 C50 44.5(5) . . . . ?
Th2 C49 C50 C51 42.5(5) . . . . ?
Th2 C50 C51 C44 54.9(5) . . . . ?
Th2 C70 C71 C72 68.4(3) . . . . ?
Th2 C70 C71 C76 -118.4(4) . . . . ?
Th2 C70 C74 C73 -68.3(3) . . . . ?
Th2 C70 C74 C79 116.2(4) . . . . ?
Th2 C71 C72 C73 68.9(3) . . . . ?
Th2 C71 C72 C77 -117.0(4) . . . . ?
Th2 C72 C73 C74 70.0(3) . . . . ?
Th2 C72 C73 C78 -118.8(4) . . . . ?
Th2 C73 C74 C70 69.7(3) . . . . ?
Th2 C73 C74 C79 -114.9(5) . . . . ?
Th2 C80 C81 C82 -83.3(5) . . . . ?
Th2 C80 C81 C86 96.7(5) . . . . ?

# END of CIF















_database_code_depnum_ccdc_archive 'CCDC 1008143'
#######################################################################
#
#                 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_6
_audit_creation_date             2014-06-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_chemical_name_common            complex_8_formate
_chemical_name_systematic        
;
bis(mu-formato)bis{(eta-5-pentamethylcyclopentadienyl)
(eta-8-(bis{triisopropylsilyl}cyclooctatetraene))thorium(IV)}
;
_chemical_formula_moiety         'C37 H64 O2 Si2 Th'
_chemical_formula_sum            'C37 H64 O2 Si2 Th'
_chemical_formula_weight         829.10
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'
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'
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'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9293(4)
_cell_length_b                   13.9229(6)
_cell_length_c                   14.3584(5)
_cell_angle_alpha                95.881(3)
_cell_angle_beta                 113.241(3)
_cell_angle_gamma                113.851(3)
_cell_volume                     1904.23(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6926
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.7040
_cell_measurement_theta_min      3.2480
_exptl_absorpt_coefficient_mu    4.007
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_description       Needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14686
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.680
_diffrn_ambient_temperature      173
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.894
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    0.00   53.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       15.2445   38.0000 -180.0000 53

#__ type_ start__ end____ width___ exp.time_
  2 omega   -3.00   41.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       15.2445  -99.0000  -90.0000 44

#__ type_ start__ end____ width___ exp.time_
  3 omega  -10.00   82.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       15.2445   77.0000 -180.0000 92

#__ type_ start__ end____ width___ exp.time_
  4 omega   -9.00   82.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       15.2445   77.0000  -30.0000 91

#__ type_ start__ end____ width___ exp.time_
  5 omega   17.00   82.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       15.2445   77.0000   30.0000 65

#__ type_ start__ end____ width___ exp.time_
  6 omega  -28.00   41.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       15.2445  -19.0000    0.0000 69
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0088997000
_diffrn_orient_matrix_UB_12      -0.0471160000
_diffrn_orient_matrix_UB_13      0.0035522000
_diffrn_orient_matrix_UB_21      -0.0363900000
_diffrn_orient_matrix_UB_22      -0.0218665000
_diffrn_orient_matrix_UB_23      -0.0564586000
_diffrn_orient_matrix_UB_31      0.0639004000
_diffrn_orient_matrix_UB_32      0.0271795000
_diffrn_orient_matrix_UB_33      -0.0012109000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000

_reflns_number_gt                5718
_reflns_number_total             6696
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.938
_refine_diff_density_min         -1.124
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         6696
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0466P)²+0.0920P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0907
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C29, C28, C27, C31, C30, C34, C33, C32, C36, C35
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C29 \\sim C28 \\sim C27 \\sim C31 \\sim C30 \\sim C34 \\sim C33 \\sim C32 \\sim
C36 \\sim C35: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
4.a Ternary CH refined with riding coordinates:
 C24(H24), C18(H18), C15(H15), C21(H21), C12(H12), C9(H9)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C8(H8), C7(H7), C37(H37), C6(H6)
4.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C22(H22A,H22B,H22C), C20(H20A,H20B,H20C), C34(H34A,H34B,
 H34C), C36(H36A,H36B,H36C), C35(H35A,H35B,H35C), C10(H10A,H10B,H10C), C23(H23A,
 H23B,H23C), C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C32(H32A,H32B,H32C),
 C13(H13A,H13B,H13C), C19(H19A,H19B,H19C), C11(H11A,H11B,H11C), C26(H26A,H26B,
 H26C), C33(H33A,H33B,H33C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Th1 Th 0.06563(2) 0.02102(2) 0.72771(2) 0.03702(9) Uani 1 1 d . . . . .
Si2 Si -0.3742(2) -0.20572(17) 0.63743(19) 0.0675(6) Uani 1 1 d . . . . .
Si1 Si 0.0915(2) 0.35504(15) 0.81698(16) 0.0655(6) Uani 1 1 d . . . . .
C24 C -0.4640(9) -0.1840(9) 0.7208(10) 0.117(4) Uani 1 1 d . . . . .
H24 H -0.4183 -0.1969 0.7898 0.140 Uiso 1 1 calc R . . . .
C16 C -0.0195(10) 0.4852(6) 0.7095(7) 0.106(3) Uani 1 1 d . . . . .
H16A H -0.0704 0.4801 0.7499 0.158 Uiso 1 1 calc GR . . . .
H16B H -0.0700 0.4931 0.6405 0.158 Uiso 1 1 calc GR . . . .
H16C H 0.0741 0.5497 0.7498 0.158 Uiso 1 1 calc GR . . . .
C22 C -0.5416(8) -0.1492(7) 0.4665(7) 0.086(3) Uani 1 1 d . . . . .
H22A H -0.6288 -0.1881 0.4693 0.129 Uiso 1 1 calc GR . . . .
H22B H -0.5628 -0.1422 0.3951 0.129 Uiso 1 1 calc GR . . . .
H22C H -0.4839 -0.0754 0.5193 0.129 Uiso 1 1 calc GR . . . .
C20 C -0.2687(8) -0.3511(6) 0.6133(9) 0.097(3) Uani 1 1 d . . . . .
H20A H -0.2870 -0.3403 0.5435 0.145 Uiso 1 1 calc GR . . . .
H20B H -0.2777 -0.4246 0.6102 0.145 Uiso 1 1 calc GR . . . .
H20C H -0.1738 -0.2947 0.6671 0.145 Uiso 1 1 calc GR . . . .
O2 O 0.0732(4) 0.1098(3) 0.4490(3) 0.0462(9) Uani 1 1 d . . . . .
C18 C -0.3735(8) -0.3410(6) 0.6432(7) 0.081(2) Uani 1 1 d . . . . .
H18 H -0.4673 -0.4000 0.5854 0.097 Uiso 1 1 calc R . . . .
C34 C 0.4390(8) 0.1668(6) 0.7745(8) 0.097(3) Uani 1 1 d . U . . .
H34A H 0.4046 0.1706 0.7014 0.145 Uiso 1 1 calc GR . . . .
H34B H 0.5295 0.1690 0.7987 0.145 Uiso 1 1 calc GR . . . .
H34C H 0.4500 0.2298 0.8216 0.145 Uiso 1 1 calc GR . . . .
O1 O 0.1284(4) 0.1270(3) 0.6185(3) 0.0499(10) Uani 1 1 d . . . . .
C15 C -0.0074(9) 0.3805(6) 0.6913(6) 0.078(2) Uani 1 1 d . . . . .
H15 H -0.1050 0.3173 0.6557 0.094 Uiso 1 1 calc R . . . .
C29 C 0.3361(6) 0.0606(6) 0.7770(6) 0.0574(16) Uani 1 1 d . U . . .
C1 C 0.0388(6) 0.2044(5) 0.7973(4) 0.0473(14) Uani 1 1 d . . . . .
C2 C -0.0903(6) 0.1269(4) 0.7091(4) 0.0406(13) Uani 1 1 d . . . . .
H2 H -0.1233 0.1607 0.6583 0.049 Uiso 1 1 calc R . . . .
C21 C -0.4612(6) -0.2152(5) 0.4913(6) 0.070(2) Uani 1 1 d . . . . .
H21 H -0.3836 -0.1798 0.4740 0.084 Uiso 1 1 calc R . . . .
C12 C 0.0317(10) 0.3920(7) 0.9132(6) 0.091(3) Uani 1 1 d . . . . .
H12 H 0.0460 0.4686 0.9176 0.109 Uiso 1 1 calc R . . . .
C3 C -0.1844(6) 0.0128(5) 0.6752(5) 0.0414(13) Uani 1 1 d . . . . .
H3 H -0.2629 -0.0088 0.6078 0.050 Uiso 1 1 calc R . . . .
C9 C 0.2873(8) 0.4426(6) 0.8801(7) 0.084(3) Uani 1 1 d . . . . .
H9 H 0.3267 0.4305 0.9507 0.101 Uiso 1 1 calc R . . . .
C27 C 0.2311(8) -0.0729(8) 0.8376(7) 0.0724(18) Uani 1 1 d . U . . .
C4 C -0.1949(6) -0.0787(5) 0.7134(5) 0.0483(15) Uani 1 1 d . . . . .
C28 C 0.3267(7) 0.0373(8) 0.8681(6) 0.0751(19) Uani 1 1 d . U . . .
C30 C 0.2434(6) -0.0376(5) 0.6903(5) 0.0461(13) Uani 1 1 d . U . . .
C5 C -0.1034(8) -0.0840(6) 0.8101(6) 0.0636(19) Uani 1 1 d . . . . .
H5 H -0.1379 -0.1568 0.8150 0.076 Uiso 1 1 calc R . . . .
C8 C 0.1279(7) 0.1876(5) 0.8877(5) 0.0532(16) Uani 1 1 d . . . . .
H8 H 0.2163 0.2522 0.9286 0.064 Uiso 1 1 calc R . . . .
C31 C 0.1814(7) -0.1188(6) 0.7313(6) 0.0559(15) Uani 1 1 d . U . . .
C36 C 0.0869(8) -0.2404(6) 0.6684(8) 0.089(3) Uani 1 1 d . U . . .
H36A H 0.0334 -0.2769 0.7033 0.134 Uiso 1 1 calc GR . . . .
H36B H 0.1435 -0.2743 0.6652 0.134 Uiso 1 1 calc GR . . . .
H36C H 0.0225 -0.2486 0.5959 0.134 Uiso 1 1 calc GR . . . .
C7 C 0.1201(8) 0.1017(6) 0.9322(5) 0.0595(18) Uani 1 1 d . . . . .
H7 H 0.1984 0.1248 1.0002 0.071 Uiso 1 1 calc R . . . .
C35 C 0.2322(7) -0.0561(6) 0.5828(5) 0.0621(17) Uani 1 1 d . U . . .
H35A H 0.1545 -0.1299 0.5365 0.093 Uiso 1 1 calc GR . . . .
H35B H 0.3193 -0.0503 0.5883 0.093 Uiso 1 1 calc GR . . . .
H35C H 0.2152 -0.0003 0.5526 0.093 Uiso 1 1 calc GR . . . .
C37 C 0.1410(6) 0.1624(5) 0.5450(5) 0.0433(14) Uani 1 1 d . . . . .
H37 H 0.2095 0.2373 0.5647 0.052 Uiso 1 1 calc R . . . .
C6 C 0.0226(9) -0.0110(7) 0.8987(6) 0.065(2) Uani 1 1 d . . . . .
H6 H 0.0505 -0.0457 0.9503 0.078 Uiso 1 1 calc R . . . .
C10 C 0.3532(9) 0.4092(8) 0.8177(8) 0.106(3) Uani 1 1 d . . . . .
H10A H 0.3363 0.3337 0.8148 0.159 Uiso 1 1 calc GR . . . .
H10B H 0.4540 0.4601 0.8538 0.159 Uiso 1 1 calc GR . . . .
H10C H 0.3110 0.4127 0.7450 0.159 Uiso 1 1 calc GR . . . .
C23 C -0.5562(9) -0.3314(7) 0.4124(8) 0.113(4) Uani 1 1 d . . . . .
H23A H -0.5038 -0.3719 0.4220 0.169 Uiso 1 1 calc GR . . . .
H23B H -0.5904 -0.3272 0.3395 0.169 Uiso 1 1 calc GR . . . .
H23C H -0.6356 -0.3699 0.4249 0.169 Uiso 1 1 calc GR . . . .
C14 C -0.1226(11) 0.3171(8) 0.8721(8) 0.111(3) Uani 1 1 d . . . . .
H14A H -0.1762 0.3261 0.8048 0.167 Uiso 1 1 calc GR . . . .
H14B H -0.1492 0.3366 0.9246 0.167 Uiso 1 1 calc GR . . . .
H14C H -0.1424 0.2401 0.8602 0.167 Uiso 1 1 calc GR . . . .
C17 C 0.0458(12) 0.3782(8) 0.6127(8) 0.113(4) Uani 1 1 d . . . . .
H17A H 0.1390 0.4421 0.6416 0.170 Uiso 1 1 calc GR . . . .
H17B H -0.0178 0.3809 0.5455 0.170 Uiso 1 1 calc GR . . . .
H17C H 0.0511 0.3100 0.5996 0.170 Uiso 1 1 calc GR . . . .
C32 C 0.2011(11) -0.1403(10) 0.9114(8) 0.121(4) Uani 1 1 d . U . . .
H32A H 0.2343 -0.1941 0.9105 0.182 Uiso 1 1 calc GR . . . .
H32B H 0.1003 -0.1794 0.8864 0.182 Uiso 1 1 calc GR . . . .
H32C H 0.2494 -0.0905 0.9843 0.182 Uiso 1 1 calc GR . . . .
C13 C 0.1144(12) 0.3934(9) 1.0274(7) 0.126(4) Uani 1 1 d . . . . .
H13A H 0.0970 0.3183 1.0273 0.189 Uiso 1 1 calc GR . . . .
H13B H 0.0845 0.4209 1.0737 0.189 Uiso 1 1 calc GR . . . .
H13C H 0.2144 0.4419 1.0540 0.189 Uiso 1 1 calc GR . . . .
C19 C -0.3605(11) -0.3698(8) 0.7447(8) 0.117(4) Uani 1 1 d . . . . .
H19A H -0.2738 -0.3113 0.8059 0.175 Uiso 1 1 calc GR . . . .
H19B H -0.3591 -0.4400 0.7399 0.175 Uiso 1 1 calc GR . . . .
H19C H -0.4403 -0.3767 0.7539 0.175 Uiso 1 1 calc GR . . . .
C11 C 0.3369(10) 0.5670(7) 0.9040(9) 0.134(5) Uani 1 1 d . . . . .
H11A H 0.3010 0.5834 0.8370 0.200 Uiso 1 1 calc GR . . . .
H11B H 0.4392 0.6081 0.9411 0.200 Uiso 1 1 calc GR . . . .
H11C H 0.3023 0.5890 0.9493 0.200 Uiso 1 1 calc GR . . . .
C26 C -0.4465(12) -0.0723(12) 0.7487(8) 0.139(5) Uani 1 1 d . . . . .
H26A H -0.3471 -0.0176 0.7827 0.209 Uiso 1 1 calc GR . . . .
H26B H -0.4830 -0.0664 0.7981 0.209 Uiso 1 1 calc GR . . . .
H26C H -0.4977 -0.0584 0.6838 0.209 Uiso 1 1 calc GR . . . .
C33 C 0.4228(10) 0.1162(11) 0.9803(7) 0.149(5) Uani 1 1 d . U . . .
H33A H 0.5144 0.1201 1.0065 0.223 Uiso 1 1 calc GR . . . .
H33B H 0.3832 0.0899 1.0267 0.223 Uiso 1 1 calc GR . . . .
H33C H 0.4334 0.1898 0.9805 0.223 Uiso 1 1 calc GR . . . .
C25 C -0.6223(12) -0.2829(11) 0.6583(12) 0.184(7) Uani 1 1 d . . . . .
H25A H -0.6695 -0.2777 0.5871 0.276 Uiso 1 1 calc GR . . . .
H25B H -0.6712 -0.2775 0.6980 0.276 Uiso 1 1 calc GR . . . .
H25C H -0.6230 -0.3539 0.6515 0.276 Uiso 1 1 calc GR . . . .


_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 O2 2.407(4) 2_556 ?
Th1 O1 2.389(4) . ?
Th1 C29 2.809(6) . ?
Th1 C2 2.759(5) . ?
Th1 C3 2.722(5) . ?
Th1 C4 2.752(6) . ?
Th1 C30 2.768(5) . ?
Th1 C5 2.730(6) . ?
Th1 C8 2.716(6) . ?
Th1 C31 2.800(6) . ?
Th1 C7 2.744(6) . ?
Th1 C6 2.743(6) . ?
Si2 C24 1.968(10) . ?
Si2 C18 1.897(7) . ?
Si2 C21 1.901(8) . ?
Si2 C4 1.897(7) . ?
Si1 C15 1.887(7) . ?
Si1 C1 1.883(6) . ?
Si1 C12 1.901(9) . ?
Si1 C9 1.887(8) . ?
C24 H24 1.0000 . ?
C24 C26 1.472(15) . ?
C24 C25 1.604(15) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C15 1.530(10) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C21 1.549(9) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C18 1.524(11) . ?
O2 Th1 2.407(4) 2_556 ?
O2 C37 1.235(7) . ?
C18 H18 1.0000 . ?
C18 C19 1.516(11) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 C29 1.507(10) . ?
O1 C37 1.245(6) . ?
C15 H15 1.0000 . ?
C15 C17 1.502(13) . ?
C29 C28 1.415(10) . ?
C29 C30 1.409(9) . ?
C1 C2 1.406(8) . ?
C1 C8 1.429(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.410(8) . ?
C21 H21 1.0000 . ?
C21 C23 1.521(11) . ?
C12 H12 1.0000 . ?
C12 C14 1.512(13) . ?
C12 C13 1.537(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.416(8) . ?
C9 H9 1.0000 . ?
C9 C10 1.551(13) . ?
C9 C11 1.535(10) . ?
C27 C28 1.378(11) . ?
C27 C31 1.368(10) . ?
C27 C32 1.537(10) . ?
C4 C5 1.420(9) . ?
C28 C33 1.509(11) . ?
C30 C31 1.405(8) . ?
C30 C35 1.480(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.379(10) . ?
C8 H8 0.9500 . ?
C8 C7 1.400(8) . ?
C31 C36 1.514(10) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C6 1.405(10) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C37 H37 0.9500 . ?
C6 H6 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Th1 C29 102.21(17) 2_556 . ?
O2 Th1 C2 98.76(15) 2_556 . ?
O2 Th1 C3 80.00(15) 2_556 . ?
O2 Th1 C4 78.39(16) 2_556 . ?
O2 Th1 C30 74.21(16) 2_556 . ?
O2 Th1 C5 97.6(2) 2_556 . ?
O2 Th1 C8 154.58(16) 2_556 . ?
O2 Th1 C31 74.86(18) 2_556 . ?
O2 Th1 C7 153.9(2) 2_556 . ?
O2 Th1 C6 125.3(2) 2_556 . ?
O1 Th1 O2 75.84(13) . 2_556 ?
O1 Th1 C29 74.46(18) . . ?
O1 Th1 C2 80.65(15) . . ?
O1 Th1 C3 98.26(15) . . ?
O1 Th1 C4 125.66(16) . . ?
O1 Th1 C30 75.74(16) . . ?
O1 Th1 C5 154.53(18) . . ?
O1 Th1 C8 98.52(17) . . ?
O1 Th1 C31 104.15(16) . . ?
O1 Th1 C7 126.67(19) . . ?
O1 Th1 C6 155.0(2) . . ?
C2 Th1 C29 142.13(19) . . ?
C2 Th1 C30 156.35(18) . . ?
C2 Th1 C31 170.50(18) . . ?
C3 Th1 C29 171.40(18) . . ?
C3 Th1 C2 29.80(16) . . ?
C3 Th1 C4 29.98(16) . . ?
C3 Th1 C30 154.21(19) . . ?
C3 Th1 C5 56.27(18) . . ?
C3 Th1 C31 140.71(18) . . ?
C3 Th1 C7 83.27(19) . . ?
C3 Th1 C6 75.2(2) . . ?
C4 Th1 C29 158.4(2) . . ?
C4 Th1 C2 57.20(17) . . ?
C4 Th1 C30 139.15(18) . . ?
C4 Th1 C31 113.98(18) . . ?
C30 Th1 C29 29.26(19) . . ?
C30 Th1 C31 29.23(17) . . ?
C5 Th1 C29 130.9(2) . . ?
C5 Th1 C2 76.03(18) . . ?
C5 Th1 C4 30.01(19) . . ?
C5 Th1 C30 126.82(18) . . ?
C5 Th1 C31 97.59(19) . . ?
C5 Th1 C7 56.3(2) . . ?
C5 Th1 C6 29.2(2) . . ?
C8 Th1 C29 100.0(2) . . ?
C8 Th1 C2 55.84(17) . . ?
C8 Th1 C3 76.29(18) . . ?
C8 Th1 C4 85.5(2) . . ?
C8 Th1 C30 129.11(19) . . ?
C8 Th1 C5 76.7(2) . . ?
C8 Th1 C31 130.2(2) . . ?
C8 Th1 C7 29.71(18) . . ?
C8 Th1 C6 56.5(2) . . ?
C31 Th1 C29 47.3(2) . . ?
C7 Th1 C29 97.3(2) . . ?
C7 Th1 C2 75.22(17) . . ?
C7 Th1 C4 77.1(2) . . ?
C7 Th1 C30 120.69(19) . . ?
C7 Th1 C31 107.3(2) . . ?
C6 Th1 C29 109.4(2) . . ?
C6 Th1 C2 82.56(18) . . ?
C6 Th1 C4 56.5(2) . . ?
C6 Th1 C30 120.17(19) . . ?
C6 Th1 C31 95.3(2) . . ?
C6 Th1 C7 29.7(2) . . ?
C18 Si2 C24 106.1(4) . . ?
C18 Si2 C21 107.6(4) . . ?
C21 Si2 C24 116.8(4) . . ?
C4 Si2 C24 101.6(4) . . ?
C4 Si2 C18 114.3(3) . . ?
C4 Si2 C21 110.7(3) . . ?
C15 Si1 C12 105.2(4) . . ?
C15 Si1 C9 113.8(4) . . ?
C1 Si1 C15 112.5(3) . . ?
C1 Si1 C12 104.9(4) . . ?
C1 Si1 C9 111.1(3) . . ?
C9 Si1 C12 108.8(4) . . ?
Si2 C24 H24 106.4 . . ?
C26 C24 Si2 115.4(7) . . ?
C26 C24 H24 106.4 . . ?
C26 C24 C25 115.6(9) . . ?
C25 C24 Si2 106.1(9) . . ?
C25 C24 H24 106.4 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
C37 O2 Th1 169.9(4) . 2_556 ?
Si2 C18 H18 105.4 . . ?
C20 C18 Si2 111.7(5) . . ?
C20 C18 H18 105.4 . . ?
C19 C18 Si2 116.2(7) . . ?
C19 C18 C20 111.7(7) . . ?
C19 C18 H18 105.4 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
C37 O1 Th1 167.1(4) . . ?
Si1 C15 H15 106.1 . . ?
C16 C15 Si1 114.8(6) . . ?
C16 C15 H15 106.1 . . ?
C17 C15 Si1 113.5(6) . . ?
C17 C15 C16 109.6(7) . . ?
C17 C15 H15 106.1 . . ?
C34 C29 Th1 120.5(5) . . ?
C28 C29 Th1 77.6(4) . . ?
C28 C29 C34 126.6(7) . . ?
C30 C29 Th1 73.7(3) . . ?
C30 C29 C34 125.2(7) . . ?
C30 C29 C28 107.8(6) . . ?
Si1 C1 Th1 148.7(3) . . ?
C2 C1 Th1 72.6(3) . . ?
C2 C1 Si1 117.4(4) . . ?
C2 C1 C8 129.5(6) . . ?
C8 C1 Th1 70.7(3) . . ?
C8 C1 Si1 112.0(4) . . ?
Th1 C2 H2 132.0 . . ?
C1 C2 Th1 78.3(3) . . ?
C1 C2 H2 111.2 . . ?
C1 C2 C3 137.6(5) . . ?
C3 C2 Th1 73.7(3) . . ?
C3 C2 H2 111.2 . . ?
Si2 C21 H21 105.8 . . ?
C22 C21 Si2 114.3(6) . . ?
C22 C21 H21 105.8 . . ?
C23 C21 Si2 115.9(5) . . ?
C23 C21 C22 108.4(6) . . ?
C23 C21 H21 105.8 . . ?
Si1 C12 H12 107.0 . . ?
C14 C12 Si1 111.6(6) . . ?
C14 C12 H12 107.0 . . ?
C14 C12 C13 109.5(9) . . ?
C13 C12 Si1 114.4(6) . . ?
C13 C12 H12 107.0 . . ?
Th1 C3 H3 131.1 . . ?
C2 C3 Th1 76.5(3) . . ?
C2 C3 H3 111.0 . . ?
C2 C3 C4 138.0(6) . . ?
C4 C3 Th1 76.2(3) . . ?
C4 C3 H3 111.0 . . ?
Si1 C9 H9 106.2 . . ?
C10 C9 Si1 114.4(6) . . ?
C10 C9 H9 106.2 . . ?
C11 C9 Si1 113.3(6) . . ?
C11 C9 H9 106.2 . . ?
C11 C9 C10 109.8(9) . . ?
C28 C27 Th1 76.4(4) . . ?
C28 C27 C32 126.8(9) . . ?
C31 C27 Th1 73.8(4) . . ?
C31 C27 C28 108.7(7) . . ?
C31 C27 C32 123.8(8) . . ?
C32 C27 Th1 123.8(5) . . ?
Si2 C4 Th1 143.6(3) . . ?
C3 C4 Th1 73.8(3) . . ?
C3 C4 Si2 114.1(4) . . ?
C3 C4 C5 130.1(6) . . ?
C5 C4 Th1 74.1(3) . . ?
C5 C4 Si2 114.5(5) . . ?
C29 C28 Th1 73.5(4) . . ?
C29 C28 C33 124.5(9) . . ?
C27 C28 Th1 75.7(4) . . ?
C27 C28 C29 107.7(7) . . ?
C27 C28 C33 127.1(9) . . ?
C33 C28 Th1 124.2(5) . . ?
C29 C30 Th1 77.0(3) . . ?
C29 C30 C35 126.6(6) . . ?
C31 C30 Th1 76.7(3) . . ?
C31 C30 C29 106.1(6) . . ?
C31 C30 C35 126.6(6) . . ?
C35 C30 Th1 120.0(4) . . ?
Th1 C5 H5 131.2 . . ?
C4 C5 Th1 75.9(3) . . ?
C4 C5 H5 111.7 . . ?
C6 C5 Th1 75.9(4) . . ?
C6 C5 C4 136.6(6) . . ?
C6 C5 H5 111.7 . . ?
Th1 C8 H8 125.0 . . ?
C1 C8 Th1 79.6(3) . . ?
C1 C8 H8 111.4 . . ?
C7 C8 Th1 76.3(4) . . ?
C7 C8 C1 137.2(7) . . ?
C7 C8 H8 111.4 . . ?
C27 C31 Th1 78.2(4) . . ?
C27 C31 C30 109.7(6) . . ?
C27 C31 C36 126.0(7) . . ?
C30 C31 Th1 74.1(3) . . ?
C30 C31 C36 124.0(7) . . ?
C36 C31 Th1 119.6(4) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Th1 C7 H7 133.3 . . ?
C8 C7 Th1 74.0(3) . . ?
C8 C7 H7 112.8 . . ?
C8 C7 C6 134.3(6) . . ?
C6 C7 Th1 75.1(4) . . ?
C6 C7 H7 112.8 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O2 C37 O1 126.4(5) . . ?
O2 C37 H37 116.8 . . ?
O1 C37 H37 116.8 . . ?
Th1 C6 H6 133.9 . . ?
C5 C6 Th1 74.9(4) . . ?
C5 C6 C7 136.2(6) . . ?
C5 C6 H6 111.9 . . ?
C7 C6 Th1 75.2(4) . . ?
C7 C6 H6 111.9 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Th1 O2 C37 O1 -23(2) 2_556 . . . ?
Th1 O1 C37 O2 2(2) . . . . ?
Th1 C29 C28 C27 68.6(5) . . . . ?
Th1 C29 C28 C33 -120.4(8) . . . . ?
Th1 C29 C30 C31 -71.8(4) . . . . ?
Th1 C29 C30 C35 117.9(6) . . . . ?
Th1 C1 C2 C3 49.2(7) . . . . ?
Th1 C1 C8 C7 -56.3(8) . . . . ?
Th1 C2 C3 C4 50.8(7) . . . . ?
Th1 C3 C4 Si2 -142.0(4) . . . . ?
Th1 C3 C4 C5 52.0(6) . . . . ?
Th1 C27 C28 C29 -67.1(5) . . . . ?
Th1 C27 C28 C33 122.3(8) . . . . ?
Th1 C27 C31 C30 68.2(4) . . . . ?
Th1 C27 C31 C36 -118.1(6) . . . . ?
Th1 C4 C5 C6 50.9(8) . . . . ?
Th1 C30 C31 C27 -70.9(5) . . . . ?
Th1 C30 C31 C36 115.3(6) . . . . ?
Th1 C5 C6 C7 48.3(8) . . . . ?
Th1 C8 C7 C6 -49.2(7) . . . . ?
Th1 C7 C6 C5 -48.2(8) . . . . ?
Si2 C4 C5 Th1 142.1(4) . . . . ?
Si2 C4 C5 C6 -166.9(7) . . . . ?
Si1 C1 C2 Th1 147.9(4) . . . . ?
Si1 C1 C2 C3 -162.9(6) . . . . ?
Si1 C1 C8 Th1 -146.7(4) . . . . ?
Si1 C1 C8 C7 157.0(7) . . . . ?
C24 Si2 C18 C20 -161.9(7) . . . . ?
C24 Si2 C18 C19 -32.1(7) . . . . ?
C24 Si2 C4 Th1 173.1(5) . . . . ?
C24 Si2 C4 C3 -91.6(5) . . . . ?
C24 Si2 C4 C5 76.7(6) . . . . ?
C18 Si2 C4 Th1 59.3(6) . . . . ?
C18 Si2 C4 C3 154.6(5) . . . . ?
C18 Si2 C4 C5 -37.1(6) . . . . ?
C34 C29 C28 Th1 119.0(7) . . . . ?
C34 C29 C28 C27 -172.4(7) . . . . ?
C34 C29 C28 C33 -1.5(12) . . . . ?
C34 C29 C30 Th1 -116.2(7) . . . . ?
C34 C29 C30 C31 172.1(6) . . . . ?
C34 C29 C30 C35 1.8(10) . . . . ?
C15 Si1 C1 Th1 82.6(6) . . . . ?
C15 Si1 C1 C2 -19.3(6) . . . . ?
C15 Si1 C1 C8 171.4(5) . . . . ?
C15 Si1 C9 C10 -71.7(7) . . . . ?
C15 Si1 C9 C11 55.2(9) . . . . ?
C29 C30 C31 Th1 72.0(4) . . . . ?
C29 C30 C31 C27 1.1(7) . . . . ?
C29 C30 C31 C36 -172.7(6) . . . . ?
C1 Si1 C15 C16 154.7(6) . . . . ?
C1 Si1 C15 C17 -78.1(7) . . . . ?
C1 Si1 C9 C10 56.4(7) . . . . ?
C1 Si1 C9 C11 -176.7(7) . . . . ?
C1 C2 C3 Th1 -50.6(7) . . . . ?
C1 C2 C3 C4 0.2(12) . . . . ?
C1 C8 C7 Th1 57.4(8) . . . . ?
C1 C8 C7 C6 8.2(13) . . . . ?
C2 C1 C8 Th1 45.7(6) . . . . ?
C2 C1 C8 C7 -10.6(13) . . . . ?
C2 C3 C4 Th1 -50.9(7) . . . . ?
C2 C3 C4 Si2 167.1(6) . . . . ?
C2 C3 C4 C5 1.0(11) . . . . ?
C21 Si2 C18 C20 72.4(7) . . . . ?
C21 Si2 C18 C19 -157.8(6) . . . . ?
C21 Si2 C4 Th1 -62.3(6) . . . . ?
C21 Si2 C4 C3 33.0(5) . . . . ?
C21 Si2 C4 C5 -158.7(5) . . . . ?
C12 Si1 C15 C16 41.1(8) . . . . ?
C12 Si1 C15 C17 168.3(6) . . . . ?
C12 Si1 C1 Th1 -163.6(5) . . . . ?
C12 Si1 C1 C2 94.5(5) . . . . ?
C12 Si1 C1 C8 -74.8(5) . . . . ?
C12 Si1 C9 C10 171.3(6) . . . . ?
C12 Si1 C9 C11 -61.7(8) . . . . ?
C3 C4 C5 Th1 -51.8(6) . . . . ?
C3 C4 C5 C6 -0.9(13) . . . . ?
C9 Si1 C15 C16 -77.9(8) . . . . ?
C9 Si1 C15 C17 49.3(7) . . . . ?
C9 Si1 C1 Th1 -46.2(6) . . . . ?
C9 Si1 C1 C2 -148.1(5) . . . . ?
C9 Si1 C1 C8 42.6(6) . . . . ?
C4 Si2 C18 C20 -50.9(7) . . . . ?
C4 Si2 C18 C19 78.9(7) . . . . ?
C4 C5 C6 Th1 -50.9(8) . . . . ?
C4 C5 C6 C7 -2.5(15) . . . . ?
C28 C29 C30 Th1 70.9(5) . . . . ?
C28 C29 C30 C31 -0.9(7) . . . . ?
C28 C29 C30 C35 -171.2(6) . . . . ?
C28 C27 C31 Th1 -69.1(5) . . . . ?
C28 C27 C31 C30 -0.9(8) . . . . ?
C28 C27 C31 C36 172.8(6) . . . . ?
C30 C29 C28 Th1 -68.2(4) . . . . ?
C30 C29 C28 C27 0.4(8) . . . . ?
C30 C29 C28 C33 171.4(7) . . . . ?
C8 C1 C2 Th1 -45.0(6) . . . . ?
C8 C1 C2 C3 4.2(12) . . . . ?
C8 C7 C6 Th1 48.9(7) . . . . ?
C8 C7 C6 C5 0.6(14) . . . . ?
C31 C27 C28 Th1 67.3(5) . . . . ?
C31 C27 C28 C29 0.3(8) . . . . ?
C31 C27 C28 C33 -170.4(7) . . . . ?
C35 C30 C31 Th1 -117.7(6) . . . . ?
C35 C30 C31 C27 171.4(6) . . . . ?
C35 C30 C31 C36 -2.4(9) . . . . ?
C32 C27 C28 Th1 -122.3(7) . . . . ?
C32 C27 C28 C29 170.6(7) . . . . ?
C32 C27 C28 C33 0.0(13) . . . . ?
C32 C27 C31 Th1 120.2(7) . . . . ?
C32 C27 C31 C30 -171.6(6) . . . . ?
C32 C27 C31 C36 2.1(10) . . . . ?

# END of CIF

# start Validation Reply Form

_vrf_PLAT222_1                   
;

PROBLEM: Large Non-Solvent H Uiso(max)/Uiso(min) .. 10.0 Ratio 

RESPONSE: free-rotating Cp* methyl group, position not absolute

;

_vrf_PLAT601_1                   
;

PROBLEM: Structure Contains Solvent Accessible VOIDS of . 307 Ang3 

RESPONSE: highly disordered solvent molecule, unable to model or squeeze

;

_vrf_PLAT413_5                   
;

PROBLEM: Short Inter XH3 .. XHn H32C .. H82C .. 1.85 Ang. 

RESPONSE: free-rotating Cp* methyl group, position not absolute

;

# end Validation Reply Form





_database_code_depnum_ccdc_archive 'CCDC 1008144'
