# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_2
_database_code_depnum_ccdc_archive 'CCDC 1817210'
_audit_update_record             
;
2018-01-15 deposited with the CCDC.
2018-05-08 downloaded from the CCDC.
;
_audit_creation_date             2017-12-20
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2017.12.08 svn.r3473 for OlexSys, GUI svn.r5356)
;
_shelx_SHELXL_version_number     2017/1
loop_
_audit_author_email
N.Tsoureas@sussex.ac.uk
horst.puschmann@gmail.com
_chemical_name_common            2
_chemical_name_systematic        2
_chemical_formula_moiety         'C113 H184 O6 Si8 Ti4'
_chemical_formula_sum            'C113 H184 O6 Si8 Ti4'
_chemical_formula_weight         2054.91
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.5653(2)
_cell_length_b                   25.3532(5)
_cell_length_c                   31.1528(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.2490(10)
_cell_angle_gamma                90
_cell_volume                     11501.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17449
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.6910
_cell_measurement_theta_min      3.3030
_shelx_estimated_absorpt_T_max   0.934
_shelx_estimated_absorpt_T_min   0.769
_exptl_absorpt_coefficient_mu    3.459
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.35952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'Light Brown'
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             4440
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            67640
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.627
_diffrn_reflns_theta_max         67.627
_diffrn_reflns_theta_min         2.838
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 22.2
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16144
_reflns_number_total             20424
_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 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'DIRDIFF 2008'
_refine_diff_density_max         2.784
_refine_diff_density_min         -1.472
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1362
_refine_ls_number_reflns         20424
_refine_ls_number_restraints     997
_refine_ls_R_factor_all          0.1441
_refine_ls_R_factor_gt           0.1285
_refine_ls_restrained_S_all      0.953
_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-exp[-3.0000(sinθ/λ)²)]}/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3566
_refine_ls_wR_factor_ref         0.3833
_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. Uiso/Uaniso restraints and constraints
Uanis(C14_34) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C21_34) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C9_1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 Si1_43, Si2_43, C1_43, C2_43, C3_43, C4_43, C5_43, C6_43, C7_43, C8_43,
 C11_43, C12_43, C13_43, C14_43, C15_43, C16_43, C17_43, C18_43, C19_43, C21_43,
  C22_43, C23_43, C24_43, C25_43, C26_43, C27_43, C28_43, C29_43
 with sigma for 1-2 distances of -1 and sigma for 1-3 distances of -1
 Si1_34, C14_34, C15_34, C16_34
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O1_2, O2_2, O3_2, O4_2, O5_2, O6_2, C1_2, C2_2, C3_2, C4_2, C5_2, C6_2, C7_2,
 C8_2, C9_2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O1_1, O2_1, O3_1, O4_1, O5_1, O6_1, C1_1, C2_1, C3_1, C4_1, C5_1, C6_1, C7_1,
 C8_1, C9_1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Si2_34, C21_34, C22_34, C23_34, C24_34, C25_34, C26_34
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Same fragment restrains
{O2_2, O6_2, O5_2, O1_2, O4_2, O3_2, C1_2, C9_2, C5_2, C8_2, C3_2, C7_2, C6_2,
C4_2, C2_2} sigma for 1-2: 0.02, 1-3: 0.02
as
{O1_1, O2_1, O3_1, O4_1, O5_1, O6_1, C1_1, C2_1, C3_1, C4_1, C5_1, C6_1, C7_1,
C8_1, C9_1}
{Si1_34, Si2_34, C1_34, C2_34, C3_34, C4_34, C5_34, C6_34, C7_34, C8_34,
C11_34, C12_34, C13_34, C14_34, C15_34, C16_34, C17_34, C18_34, C19_34, C21_34,
C22_34, C23_34, C24_34, C25_34, C26_34, C27_34, C28_34, C29_34} sigma for 1-2:
0.02, 1-3: 0.02
{Si1_21, Si2_21, C1_21, C2_21, C3_21, C4_21, C5_21, C6_21, C7_21, C8_21,
C11_21, C12_21, C13_21, C14_21, C15_21, C16_21, C17_21, C18_21, C19_21, C21_21,
C22_21, C23_21, C24_21, C25_21, C26_21, C27_21, C28_21, C29_21} sigma for 1-2:
0.02, 1-3: 0.02
{Si1_12, Si2_12, C1_12, C2_12, C3_12, C4_12, C5_12, C6_12, C7_12, C8_12,
C11_12, C12_12, C13_12, C14_12, C15_12, C16_12, C17_12, C18_12, C19_12, C21_12,
C22_12, C23_12, C24_12, C25_12, C26_12, C27_12, C28_12, C29_12} sigma for 1-2:
0.02, 1-3: 0.02
as
{Si1_43, Si2_43, C1_43, C2_43, C3_43, C4_43, C5_43, C6_43, C7_43, C8_43,
C11_43, C12_43, C13_43, C14_43, C15_43, C16_43, C17_43, C18_43, C19_43, C21_43,
C22_43, C23_43, C24_43, C25_43, C26_43, C27_43, C28_43, C29_43}
5. Others
 Fixed Sof: O1(0.5) O2(0.5) O3(0.5) O4(0.5) O5(0.5) O6(0.5) C1(0.5) C2(0.5)
 C3(0.5) C4(0.5) C5(0.5) C6(0.5) C7(0.5) C8(0.5) C9(0.5) O1(0.5) O2(0.5)
 O3(0.5) O4(0.5) O5(0.5) O6(0.5) C1(0.5) C2(0.5) C3(0.5) C4(0.5) C5(0.5)
 C6(0.5) C7(0.5) C8(0.5) C9(0.5)
6.a Riding coordinates:
 C22(H22A,H22B,H22C)
6.b Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C17(H17), C21(H21), C24(H24), C27(H27), C11(H11),
 C14(H14), C17(H17), C21(H21), C24(H24), C27(H27), C11(H11), C14(H14), C17(H17),
  C21(H21), C24(H24), C27(H27), C11(H11), C14(H14), C17(H17), C21(H21),
 C24(H24), C27(H27)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C2(H2), C3(H3), C6(H6), C7(H7), C2(H2),
 C3(H3), C6(H6), C7(H7), C2(H2), C3(H3), C6(H6), C7(H7)
6.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C),
 C29(H29A,H29B,H29C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C23(H23A,
 H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C),
 C29(H29A,H29B,H29C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C22(H22A,
 H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C),
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C19(H19A,
 H19B,H19C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C),
 C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   mixed
_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
Ti1 Ti 1.18376(6) 0.94692(4) -0.37867(3) 0.0472(3) Uani 1 1 d . . . . .
Ti2 Ti 1.20458(7) 0.85395(4) -0.35747(3) 0.0521(3) Uani 1 1 d . . . . .
Ti3 Ti 0.85382(7) 0.94006(4) -0.12516(3) 0.0558(3) Uani 1 1 d . . . . .
Ti4 Ti 0.85170(7) 0.84655(5) -0.14890(4) 0.0596(3) Uani 1 1 d . . . . .
Si1_21 Si 1.46032(12) 0.81948(8) -0.38702(7) 0.0685(5) Uani 1 1 d D . . . .
Si2_21 Si 1.26599(13) 1.04072(7) -0.28969(5) 0.0628(4) Uani 1 1 d D . . . .
C1_21 C 1.3628(4) 0.8551(2) -0.36123(19) 0.0619(14) Uani 1 1 d D . . . .
C2_21 C 1.3410(4) 0.8448(3) -0.3169(2) 0.0678(16) Uani 1 1 d D . . . .
H2_21 H 1.352515 0.812180 -0.302733 0.081 Uiso 1 1 calc R . . . .
C3_21 C 1.3010(4) 0.8886(2) -0.29727(18) 0.0621(14) Uani 1 1 d D . . . .
H3_21 H 1.275484 0.889205 -0.269462 0.075 Uiso 1 1 calc R . . . .
C4_21 C 1.3050(4) 0.9322(2) -0.32610(16) 0.0527(12) Uani 1 1 d D . . . .
C5_21 C 1.3377(4) 0.9105(2) -0.36609(17) 0.0550(12) Uani 1 1 d D . . . .
C6_21 C 1.3418(4) 0.9530(2) -0.39582(17) 0.0555(12) Uani 1 1 d D . . . .
H6_21 H 1.358359 0.950644 -0.425074 0.067 Uiso 1 1 calc R . . . .
C7_21 C 1.3165(4) 0.9994(2) -0.37379(16) 0.0535(12) Uani 1 1 d D . . . .
H7_21 H 1.317634 1.033738 -0.386012 0.064 Uiso 1 1 calc R . . . .
C8_21 C 1.2893(4) 0.9886(2) -0.33139(15) 0.0532(12) Uani 1 1 d D . . . .
C11_21 C 1.5675(5) 0.8595(3) -0.3713(2) 0.0775(18) Uani 1 1 d D . . . .
H11_21 H 1.621022 0.842767 -0.385632 0.093 Uiso 1 1 calc R . . . .
C12_21 C 1.5655(6) 0.9169(3) -0.3842(3) 0.086(2) Uani 1 1 d D . . . .
H12A_21 H 1.523416 0.936179 -0.365673 0.129 Uiso 1 1 calc GR . . . .
H12B_21 H 1.544306 0.920016 -0.414149 0.129 Uiso 1 1 calc GR . . . .
H12C_21 H 1.627282 0.931883 -0.381034 0.129 Uiso 1 1 calc GR . . . .
C13_21 C 1.5863(6) 0.8567(4) -0.3216(2) 0.088(2) Uani 1 1 d D . . . .
H13A_21 H 1.600754 0.820309 -0.313333 0.132 Uiso 1 1 calc GR . . . .
H13B_21 H 1.531559 0.868477 -0.306550 0.132 Uiso 1 1 calc GR . . . .
H13C_21 H 1.638219 0.879639 -0.313875 0.132 Uiso 1 1 calc GR . . . .
C14_21 C 1.4520(5) 0.8180(3) -0.4486(2) 0.0804(19) Uani 1 1 d D . . . .
H14_21 H 1.411571 0.848081 -0.457657 0.096 Uiso 1 1 calc R . . . .
C15_21 C 1.5445(6) 0.8261(4) -0.4705(2) 0.087(2) Uani 1 1 d D . . . .
H15A_21 H 1.586636 0.797521 -0.462135 0.131 Uiso 1 1 calc GR . . . .
H15B_21 H 1.570931 0.859988 -0.461586 0.131 Uiso 1 1 calc GR . . . .
H15C_21 H 1.535065 0.825804 -0.501750 0.131 Uiso 1 1 calc GR . . . .
C16_21 C 1.4095(5) 0.7682(3) -0.4680(2) 0.0805(19) Uani 1 1 d D . . . .
H16A_21 H 1.355308 0.758231 -0.451739 0.121 Uiso 1 1 calc GR . . . .
H16B_21 H 1.454556 0.739469 -0.466651 0.121 Uiso 1 1 calc GR . . . .
H16C_21 H 1.391425 0.774798 -0.497977 0.121 Uiso 1 1 calc GR . . . .
C17_21 C 1.4728(5) 0.7510(3) -0.3634(3) 0.085(2) Uani 1 1 d D . . . .
H17_21 H 1.483976 0.756623 -0.331905 0.102 Uiso 1 1 calc R . . . .
C18_21 C 1.5591(6) 0.7230(4) -0.3792(4) 0.102(3) Uani 1 1 d D . . . .
H18A_21 H 1.613728 0.742947 -0.370146 0.153 Uiso 1 1 calc GR . . . .
H18B_21 H 1.556340 0.720608 -0.410590 0.153 Uiso 1 1 calc GR . . . .
H18C_21 H 1.562191 0.687385 -0.366937 0.153 Uiso 1 1 calc GR . . . .
C19_21 C 1.3873(7) 0.7165(4) -0.3667(3) 0.096(3) Uani 1 1 d D . . . .
H19A_21 H 1.352955 0.725082 -0.393227 0.144 Uiso 1 1 calc GR . . . .
H19B_21 H 1.348582 0.723026 -0.341969 0.144 Uiso 1 1 calc GR . . . .
H19C_21 H 1.405497 0.679331 -0.367209 0.144 Uiso 1 1 calc GR . . . .
C21_21 C 1.1554(5) 1.0778(3) -0.3024(2) 0.0745(18) Uani 1 1 d D . . . .
H21_21 H 1.103891 1.054542 -0.293431 0.089 Uiso 1 1 calc R . . . .
C22_21 C 1.1410(6) 1.0883(3) -0.3508(2) 0.0756(18) Uani 1 1 d D . . . .
H22A_21 H 1.139808 1.054646 -0.366332 0.113 Uiso 1 1 calc GR . . . .
H22B_21 H 1.191319 1.110121 -0.361236 0.113 Uiso 1 1 calc GR . . . .
H22C_21 H 1.082506 1.106713 -0.355693 0.113 Uiso 1 1 calc GR . . . .
C23_21 C 1.1453(8) 1.1298(4) -0.2779(3) 0.106(3) Uani 1 1 d D . . . .
H23A_21 H 1.184809 1.156639 -0.290581 0.160 Uiso 1 1 calc GR . . . .
H23B_21 H 1.163397 1.124481 -0.247743 0.160 Uiso 1 1 calc GR . . . .
H23C_21 H 1.081204 1.141468 -0.279754 0.160 Uiso 1 1 calc GR . . . .
C24_21 C 1.3675(5) 1.0864(3) -0.2936(2) 0.081(2) Uani 1 1 d D . . . .
H24_21 H 1.351786 1.110443 -0.318181 0.097 Uiso 1 1 calc R . . . .
C25_21 C 1.3826(9) 1.1233(5) -0.2548(3) 0.115(4) Uani 1 1 d D . . . .
H25A_21 H 1.404024 1.102703 -0.229958 0.172 Uiso 1 1 calc GR . . . .
H25B_21 H 1.324600 1.140788 -0.248086 0.172 Uiso 1 1 calc GR . . . .
H25C_21 H 1.428686 1.150008 -0.261705 0.172 Uiso 1 1 calc GR . . . .
C26_21 C 1.4591(5) 1.0618(4) -0.3051(3) 0.088(2) Uani 1 1 d D . . . .
H26A_21 H 1.452367 1.043053 -0.332538 0.131 Uiso 1 1 calc GR . . . .
H26B_21 H 1.478296 1.036955 -0.282601 0.131 Uiso 1 1 calc GR . . . .
H26C_21 H 1.505425 1.089578 -0.307703 0.131 Uiso 1 1 calc GR . . . .
C27_21 C 1.2611(6) 1.0051(3) -0.23655(18) 0.088(2) Uani 1 1 d D . . . .
H27_21 H 1.222386 0.973210 -0.242348 0.105 Uiso 1 1 calc R . . . .
C28_21 C 1.3540(7) 0.9835(4) -0.2209(3) 0.102(3) Uani 1 1 d D . . . .
H28A_21 H 1.397812 1.012589 -0.217494 0.153 Uiso 1 1 calc GR . . . .
H28B_21 H 1.377039 0.958271 -0.242007 0.153 Uiso 1 1 calc GR . . . .
H28C_21 H 1.346817 0.965646 -0.193291 0.153 Uiso 1 1 calc GR . . . .
C29_21 C 1.2131(9) 1.0344(5) -0.2008(3) 0.130(5) Uani 1 1 d D . . . .
H29A_21 H 1.150418 1.043273 -0.210303 0.196 Uiso 1 1 calc GR . . . .
H29B_21 H 1.246947 1.066794 -0.193938 0.196 Uiso 1 1 calc GR . . . .
H29C_21 H 1.211067 1.011897 -0.175288 0.196 Uiso 1 1 calc GR . . . .
Si1_34 Si 0.60544(13) 0.79353(9) -0.14233(7) 0.0791(6) Uani 1 1 d D U . . .
Si2_34 Si 0.78372(13) 1.03726(7) -0.21277(6) 0.0670(5) Uani 1 1 d D U . . .
C1_34 C 0.6956(4) 0.8415(2) -0.1592(3) 0.081(2) Uani 1 1 d D . . . .
C2_34 C 0.7318(5) 0.8368(3) -0.2015(2) 0.0709(16) Uani 1 1 d D . . . .
H2_34 H 0.731506 0.805281 -0.217985 0.085 Uiso 1 1 calc R . . . .
C3_34 C 0.7675(4) 0.8848(2) -0.2152(2) 0.0645(14) Uani 1 1 d D . . . .
H3_34 H 0.799629 0.890219 -0.240993 0.077 Uiso 1 1 calc R . . . .
C4_34 C 0.7481(4) 0.9248(2) -0.18415(19) 0.0641(15) Uani 1 1 d D . . . .
C5_34 C 0.7081(4) 0.8973(2) -0.1481(2) 0.0664(16) Uani 1 1 d D . . . .
C6_34 C 0.6918(5) 0.9372(3) -0.1167(2) 0.076(2) Uani 1 1 d D . . . .
H6_34 H 0.668600 0.931452 -0.088792 0.091 Uiso 1 1 calc R . . . .
C7_34 C 0.7166(4) 0.9870(3) -0.1344(2) 0.0695(16) Uani 1 1 d D . . . .
H7_34 H 0.707972 1.020015 -0.120557 0.083 Uiso 1 1 calc R . . . .
C8_34 C 0.7557(4) 0.9808(2) -0.17549(18) 0.0620(14) Uani 1 1 d D . . . .
C11_34 C 0.5161(5) 0.7891(4) -0.1879(3) 0.094(2) Uani 1 1 d D . . . .
H11_34 H 0.461686 0.771903 -0.174773 0.113 Uiso 1 1 calc R . . . .
C12_34 C 0.4817(7) 0.8424(4) -0.2030(3) 0.098(3) Uani 1 1 d D . . . .
H12A_34 H 0.531289 0.861257 -0.217181 0.147 Uiso 1 1 calc GR . . . .
H12B_34 H 0.461438 0.862933 -0.178257 0.147 Uiso 1 1 calc GR . . . .
H12C_34 H 0.430010 0.837547 -0.223258 0.147 Uiso 1 1 calc GR . . . .
C13_34 C 0.5386(8) 0.7544(4) -0.2271(3) 0.098(3) Uani 1 1 d D . . . .
H13A_34 H 0.559447 0.719603 -0.217180 0.146 Uiso 1 1 calc GR . . . .
H13B_34 H 0.587103 0.771169 -0.243557 0.146 Uiso 1 1 calc GR . . . .
H13C_34 H 0.483384 0.750319 -0.245340 0.146 Uiso 1 1 calc GR . . . .
C14_34 C 0.5512(6) 0.8201(4) -0.0932(3) 0.097(2) Uani 1 1 d D U . . .
H14_34 H 0.604766 0.834995 -0.076640 0.117 Uiso 1 1 calc R . . . .
C15_34 C 0.4892(7) 0.8671(4) -0.0987(3) 0.102(2) Uani 1 1 d D U . . .
H15A_34 H 0.431187 0.856031 -0.112506 0.153 Uiso 1 1 calc GR . . . .
H15B_34 H 0.519009 0.893462 -0.116688 0.153 Uiso 1 1 calc GR . . . .
H15C_34 H 0.476827 0.882427 -0.070540 0.153 Uiso 1 1 calc GR . . . .
C16_34 C 0.5125(8) 0.7809(5) -0.0623(4) 0.121(4) Uani 1 1 d D U . . .
H16A_34 H 0.562013 0.758387 -0.050958 0.181 Uiso 1 1 calc GR . . . .
H16B_34 H 0.466370 0.759068 -0.077229 0.181 Uiso 1 1 calc GR . . . .
H16C_34 H 0.483842 0.799705 -0.038600 0.181 Uiso 1 1 calc GR . . . .
C17_34 C 0.6570(5) 0.7242(3) -0.1332(3) 0.090(2) Uani 1 1 d D . . . .
H17_34 H 0.685125 0.725384 -0.103634 0.107 Uiso 1 1 calc R . . . .
C18_34 C 0.5816(7) 0.6817(4) -0.1311(4) 0.107(3) Uani 1 1 d D . . . .
H18A_34 H 0.529753 0.695325 -0.114896 0.160 Uiso 1 1 calc GR . . . .
H18B_34 H 0.606442 0.650223 -0.116693 0.160 Uiso 1 1 calc GR . . . .
H18C_34 H 0.560771 0.672493 -0.160224 0.160 Uiso 1 1 calc GR . . . .
C19_34 C 0.7328(7) 0.7086(3) -0.1615(3) 0.094(2) Uani 1 1 d D . . . .
H19A_34 H 0.780673 0.735727 -0.160530 0.141 Uiso 1 1 calc GR . . . .
H19B_34 H 0.709156 0.704686 -0.190978 0.141 Uiso 1 1 calc GR . . . .
H19C_34 H 0.758749 0.674916 -0.151555 0.141 Uiso 1 1 calc GR . . . .
C21_34 C 0.6807(6) 1.0823(4) -0.2147(4) 0.123(3) Uani 1 1 d D U . . .
H21_34 H 0.698391 1.106424 -0.190530 0.148 Uiso 1 1 calc R . . . .
C22_34 C 0.5916(7) 1.0623(6) -0.1978(5) 0.125(4) Uani 1 1 d D U . . .
H22A_34 H 0.566353 1.035508 -0.217428 0.187 Uiso 1 1 d R . . . .
H22B_34 H 0.548053 1.091668 -0.195778 0.187 Uiso 1 1 d R . . . .
H22C_34 H 0.602003 1.046808 -0.169358 0.187 Uiso 1 1 d R . . . .
C23_34 C 0.6748(8) 1.1221(5) -0.2501(5) 0.147(5) Uani 1 1 d D U . . .
H23A_34 H 0.682836 1.104417 -0.277756 0.220 Uiso 1 1 calc GR . . . .
H23B_34 H 0.723217 1.148576 -0.245862 0.220 Uiso 1 1 calc GR . . . .
H23C_34 H 0.614673 1.139386 -0.249922 0.220 Uiso 1 1 calc GR . . . .
C24_34 C 0.8063(7) 1.0052(3) -0.2658(2) 0.098(2) Uani 1 1 d D U . . .
H24_34 H 0.843554 0.973194 -0.258313 0.117 Uiso 1 1 calc R . . . .
C25_34 C 0.8667(10) 1.0366(5) -0.2971(3) 0.125(4) Uani 1 1 d D U . . .
H25A_34 H 0.917758 1.053001 -0.281001 0.188 Uiso 1 1 calc GR . . . .
H25B_34 H 0.829615 1.063962 -0.311256 0.188 Uiso 1 1 calc GR . . . .
H25C_34 H 0.891063 1.012578 -0.318703 0.188 Uiso 1 1 calc GR . . . .
C26_34 C 0.7231(10) 0.9838(5) -0.2900(4) 0.136(4) Uani 1 1 d D U . . .
H26A_34 H 0.691097 1.012806 -0.304741 0.205 Uiso 1 1 calc GR . . . .
H26B_34 H 0.681622 0.967064 -0.269716 0.205 Uiso 1 1 calc GR . . . .
H26C_34 H 0.742764 0.957741 -0.311100 0.205 Uiso 1 1 calc GR . . . .
C27_34 C 0.8921(5) 1.0737(3) -0.1948(2) 0.0715(16) Uani 1 1 d D . . . .
H27_34 H 0.945217 1.050999 -0.202754 0.086 Uiso 1 1 calc R . . . .
C28_34 C 0.8986(7) 1.0815(4) -0.1460(2) 0.085(2) Uani 1 1 d D . . . .
H28A_34 H 0.895152 1.047150 -0.131705 0.128 Uiso 1 1 calc GR . . . .
H28B_34 H 0.847662 1.103789 -0.136817 0.128 Uiso 1 1 calc GR . . . .
H28C_34 H 0.957037 1.098546 -0.138326 0.128 Uiso 1 1 calc GR . . . .
C29_34 C 0.9060(7) 1.1276(3) -0.2168(3) 0.083(2) Uani 1 1 d D . . . .
H29A_34 H 0.861667 1.153015 -0.205803 0.125 Uiso 1 1 calc GR . . . .
H29B_34 H 0.896698 1.123681 -0.247883 0.125 Uiso 1 1 calc GR . . . .
H29C_34 H 0.968522 1.140205 -0.210669 0.125 Uiso 1 1 calc GR . . . .
O1_1 O 1.0995(11) 0.9629(6) -0.3317(7) 0.042(3) Uani 0.5 1 d D U P A 1
O2_1 O 0.9352(11) 0.9599(7) -0.1704(7) 0.042(3) Uani 0.5 1 d D U P A 1
O3_1 O 0.9268(18) 0.8073(6) -0.1962(8) 0.058(5) Uani 0.5 1 d D U P A 1
O4_1 O 1.2076(9) 0.7209(4) -0.2937(4) 0.085(3) Uani 0.5 1 d D U P A 1
O5_1 O 1.028(2) 0.9720(4) -0.2465(8) 0.075(7) Uani 0.5 1 d D U P A 1
O6_1 O 1.0265(14) 0.8105(4) -0.2492(7) 0.055(4) Uani 0.5 1 d D U P A 1
C1_1 C 1.106(2) 0.9145(7) -0.3204(7) 0.046(4) Uani 0.5 1 d D U P A 1
C2_1 C 0.9284(12) 0.9121(7) -0.1813(6) 0.043(4) Uani 0.5 1 d D U P A 1
C3_1 C 1.1240(17) 0.8084(9) -0.3059(7) 0.048(4) Uani 0.5 1 d D U P A 1
C4_1 C 1.1719(9) 0.7617(5) -0.2969(4) 0.062(3) Uani 0.5 1 d D U P A 1
C5_1 C 1.0770(19) 0.8383(7) -0.2797(7) 0.047(3) Uani 0.5 1 d D U P A 1
C6_1 C 0.9729(14) 0.8374(7) -0.2217(7) 0.049(4) Uani 0.5 1 d D U P A 1
C7_1 C 0.9783(16) 0.8917(6) -0.2180(6) 0.041(4) Uani 0.5 1 d D U P A 1
C8_1 C 1.0227(18) 0.9242(5) -0.2488(8) 0.048(4) Uani 0.5 1 d D U P A 1
C9_1 C 1.0644(14) 0.8927(6) -0.2850(6) 0.043(3) Uani 0.5 1 d D U P A 1
O1_2 O 0.8981(17) 0.7134(5) -0.2122(8) 0.151(8) Uani 0.5 1 d D U P A 2
O2_2 O 0.9591(11) 0.9638(7) -0.1676(7) 0.038(3) Uani 0.5 1 d D U P A 2
O3_2 O 1.0468(13) 0.8144(5) -0.2490(7) 0.050(3) Uani 0.5 1 d D U P A 2
O4_2 O 1.037(2) 0.9760(5) -0.2484(10) 0.064(5) Uani 0.5 1 d D U P A 2
O5_2 O 1.1430(11) 0.8159(6) -0.3051(6) 0.052(4) Uani 0.5 1 d D U P A 2
O6_2 O 1.0937(19) 0.9690(8) -0.3290(8) 0.065(6) Uani 0.5 1 d D U P A 2
C1_2 C 0.9529(10) 0.9153(7) -0.1787(6) 0.036(3) Uani 0.5 1 d D U P A 2
C2_2 C 0.9990(15) 0.8948(7) -0.2136(7) 0.043(4) Uani 0.5 1 d D U P A 2
C3_2 C 0.9940(13) 0.8405(7) -0.2188(8) 0.045(3) Uani 0.5 1 d D U P A 2
C4_2 C 1.0426(18) 0.9283(5) -0.2480(8) 0.047(4) Uani 0.5 1 d D U P A 2
C5_2 C 0.939(3) 0.8097(10) -0.1967(12) 0.055(4) Uani 0.5 1 d D U P A 2
C6_2 C 1.0848(12) 0.8975(6) -0.2807(6) 0.043(3) Uani 0.5 1 d D U P A 2
C7_2 C 1.0921(19) 0.8434(7) -0.2793(9) 0.051(4) Uani 0.5 1 d D U P A 2
C8_2 C 0.9200(13) 0.7567(5) -0.2074(6) 0.086(4) Uani 0.5 1 d D U P A 2
C9_2 C 1.117(2) 0.9203(8) -0.3211(8) 0.049(3) Uani 0.5 1 d D U P A 2
Si1_12 Si 0.95754(12) 0.78962(8) -0.39238(6) 0.0662(5) Uani 1 1 d D . . . .
Si2_12 Si 1.22830(13) 0.95950(8) -0.50425(5) 0.0634(5) Uani 1 1 d D . . . .
C1_12 C 1.0709(3) 0.8246(2) -0.39845(17) 0.0574(13) Uani 1 1 d D . . . .
C2_12 C 1.1511(4) 0.7983(2) -0.4131(2) 0.0613(14) Uani 1 1 d D . . . .
H2_12 H 1.161601 0.761453 -0.410466 0.074 Uiso 1 1 calc R . . . .
C3_12 C 1.2124(4) 0.8335(2) -0.43193(19) 0.0586(13) Uani 1 1 d D . . . .
H3_12 H 1.272345 0.825461 -0.441367 0.070 Uiso 1 1 calc R . . . .
C4_12 C 1.1683(3) 0.8840(2) -0.43437(15) 0.0516(12) Uani 1 1 d D . . . .
C5_12 C 1.0829(3) 0.8786(2) -0.41212(16) 0.0513(11) Uani 1 1 d D . . . .
C6_12 C 1.0371(4) 0.9285(2) -0.41440(16) 0.0552(12) Uani 1 1 d D . . . .
H6_12 H 0.980911 0.937402 -0.401296 0.066 Uiso 1 1 calc R . . . .
C7_12 C 1.0912(4) 0.9620(2) -0.43983(15) 0.0546(12) Uani 1 1 d D . . . .
H7_12 H 1.074256 0.996951 -0.447640 0.066 Uiso 1 1 calc R . . . .
C8_12 C 1.1752(4) 0.9369(2) -0.45250(16) 0.0562(13) Uani 1 1 d D . . . .
C11_12 C 0.8871(4) 0.8152(3) -0.43966(18) 0.0665(15) Uani 1 1 d D . . . .
H11_12 H 0.890405 0.854559 -0.437552 0.080 Uiso 1 1 calc R . . . .
C12_12 C 0.9305(5) 0.8013(4) -0.4828(2) 0.081(2) Uani 1 1 d D . . . .
H12A_12 H 0.918036 0.764200 -0.489673 0.122 Uiso 1 1 calc GR . . . .
H12B_12 H 0.997059 0.806907 -0.480714 0.122 Uiso 1 1 calc GR . . . .
H12C_12 H 0.904233 0.823789 -0.505482 0.122 Uiso 1 1 calc GR . . . .
C13_12 C 0.7851(4) 0.8021(4) -0.4413(2) 0.080(2) Uani 1 1 d D . . . .
H13A_12 H 0.756186 0.815361 -0.415329 0.120 Uiso 1 1 calc GR . . . .
H13B_12 H 0.777103 0.763785 -0.443070 0.120 Uiso 1 1 calc GR . . . .
H13C_12 H 0.756301 0.818729 -0.466625 0.120 Uiso 1 1 calc GR . . . .
C14_12 C 0.9002(5) 0.8059(3) -0.3410(2) 0.084(2) Uani 1 1 d D . . . .
H14_12 H 0.948198 0.801500 -0.317804 0.101 Uiso 1 1 calc R . . . .
C15_12 C 0.8198(6) 0.7699(5) -0.3285(3) 0.111(4) Uani 1 1 d D . . . .
H15A_12 H 0.841333 0.733417 -0.326178 0.166 Uiso 1 1 calc GR . . . .
H15B_12 H 0.770923 0.772201 -0.350549 0.166 Uiso 1 1 calc GR . . . .
H15C_12 H 0.795946 0.781365 -0.300832 0.166 Uiso 1 1 calc GR . . . .
C16_12 C 0.8692(6) 0.8633(4) -0.3388(2) 0.095(3) Uani 1 1 d D . . . .
H16A_12 H 0.817149 0.868869 -0.358748 0.142 Uiso 1 1 calc GR . . . .
H16B_12 H 0.920016 0.886461 -0.346658 0.142 Uiso 1 1 calc GR . . . .
H16C_12 H 0.850432 0.871560 -0.309500 0.142 Uiso 1 1 calc GR . . . .
C17_12 C 0.9824(6) 0.7156(3) -0.3995(3) 0.100(3) Uani 1 1 d D . . . .
H17_12 H 1.025410 0.713640 -0.424033 0.120 Uiso 1 1 calc R . . . .
C18_12 C 0.9005(7) 0.6826(4) -0.4132(5) 0.114(4) Uani 1 1 d D . . . .
H18A_12 H 0.878327 0.694022 -0.441637 0.171 Uiso 1 1 calc GR . . . .
H18B_12 H 0.851444 0.686906 -0.392439 0.171 Uiso 1 1 calc GR . . . .
H18C_12 H 0.918508 0.645373 -0.414420 0.171 Uiso 1 1 calc GR . . . .
C19_12 C 1.0352(7) 0.6920(5) -0.3616(5) 0.137(5) Uani 1 1 d D . . . .
H19A_12 H 1.002212 0.698972 -0.335128 0.205 Uiso 1 1 calc GR . . . .
H19B_12 H 1.096483 0.707931 -0.359544 0.205 Uiso 1 1 calc GR . . . .
H19C_12 H 1.041148 0.653826 -0.365679 0.205 Uiso 1 1 calc GR . . . .
C21_12 C 1.2750(6) 1.0297(3) -0.5018(2) 0.086(2) Uani 1 1 d D . . . .
H21_12 H 1.280798 1.040485 -0.532447 0.103 Uiso 1 1 calc R . . . .
C22_12 C 1.2089(7) 1.0694(4) -0.4830(4) 0.103(3) Uani 1 1 d D . . . .
H22A_12 H 1.195067 1.059344 -0.453435 0.155 Uiso 1 1 calc GR . . . .
H22B_12 H 1.151963 1.070042 -0.500320 0.155 Uiso 1 1 calc GR . . . .
H22C_12 H 1.237021 1.104543 -0.483029 0.155 Uiso 1 1 calc GR . . . .
C23_12 C 1.3712(6) 1.0368(4) -0.4821(2) 0.101(3) Uani 1 1 d D . . . .
H23A_12 H 1.411212 1.008434 -0.492095 0.151 Uiso 1 1 calc GR . . . .
H23B_12 H 1.368068 1.035494 -0.450735 0.151 Uiso 1 1 calc GR . . . .
H23C_12 H 1.396059 1.070931 -0.490897 0.151 Uiso 1 1 calc GR . . . .
C24_12 C 1.1250(5) 0.9598(3) -0.54233(18) 0.0715(17) Uani 1 1 d D . . . .
H24_12 H 1.086490 0.990140 -0.532826 0.086 Uiso 1 1 calc R . . . .
C25_12 C 1.1466(7) 0.9716(4) -0.5894(2) 0.089(2) Uani 1 1 d D . . . .
H25A_12 H 1.185814 0.943643 -0.600645 0.134 Uiso 1 1 calc GR . . . .
H25B_12 H 1.178425 1.005542 -0.591268 0.134 Uiso 1 1 calc GR . . . .
H25C_12 H 1.089166 0.973118 -0.606385 0.134 Uiso 1 1 calc GR . . . .
C26_12 C 1.0629(6) 0.9119(3) -0.5399(2) 0.080(2) Uani 1 1 d D . . . .
H26A_12 H 1.036629 0.909763 -0.511258 0.120 Uiso 1 1 calc GR . . . .
H26B_12 H 1.098665 0.879916 -0.545383 0.120 Uiso 1 1 calc GR . . . .
H26C_12 H 1.013262 0.914938 -0.561515 0.120 Uiso 1 1 calc GR . . . .
C27_12 C 1.3220(5) 0.9141(3) -0.5232(2) 0.079(2) Uani 1 1 d D . . . .
H27_12 H 1.364533 0.908130 -0.498085 0.095 Uiso 1 1 calc R . . . .
C28_12 C 1.2887(6) 0.8603(3) -0.5379(3) 0.088(2) Uani 1 1 d D . . . .
H28A_12 H 1.244563 0.864370 -0.561831 0.132 Uiso 1 1 calc GR . . . .
H28B_12 H 1.258829 0.842392 -0.513993 0.132 Uiso 1 1 calc GR . . . .
H28C_12 H 1.341006 0.839204 -0.547166 0.132 Uiso 1 1 calc GR . . . .
C29_12 C 1.3816(6) 0.9380(4) -0.5600(3) 0.100(3) Uani 1 1 d D . . . .
H29A_12 H 1.411218 0.970535 -0.549724 0.151 Uiso 1 1 calc GR . . . .
H29B_12 H 1.342038 0.945972 -0.584978 0.151 Uiso 1 1 calc GR . . . .
H29C_12 H 1.428683 0.912514 -0.568057 0.151 Uiso 1 1 calc GR . . . .
Si1_43 Si 1.10002(12) 0.79553(8) -0.10298(5) 0.0643(5) Uani 1 1 d D U . . .
Si2_43 Si 0.77459(15) 0.94686(9) -0.00443(6) 0.0803(6) Uani 1 1 d D U . . .
C1_43 C 0.9795(4) 0.8234(2) -0.10137(18) 0.0609(14) Uani 1 1 d D U . . .
C2_43 C 0.9016(4) 0.7925(2) -0.0907(2) 0.0651(16) Uani 1 1 d D U . . .
H2_43 H 0.898527 0.755259 -0.093547 0.078 Uiso 1 1 calc R . . . .
C3_43 C 0.8295(4) 0.8243(3) -0.0755(2) 0.0728(19) Uani 1 1 d D U . . .
H3_43 H 0.768636 0.812899 -0.070127 0.087 Uiso 1 1 calc R . . . .
C4_43 C 0.8645(4) 0.8764(2) -0.06952(17) 0.0652(17) Uani 1 1 d D U . . .
C5_43 C 0.9566(4) 0.8762(2) -0.08746(17) 0.0598(14) Uani 1 1 d D U . . .
C6_43 C 0.9925(4) 0.9278(2) -0.08320(16) 0.0565(13) Uani 1 1 d D U . . .
H6_43 H 1.048849 0.939945 -0.094387 0.068 Uiso 1 1 calc R . . . .
C7_43 C 0.9301(4) 0.9582(3) -0.05943(17) 0.0630(15) Uani 1 1 d D U . . .
H7_43 H 0.940796 0.993363 -0.050063 0.076 Uiso 1 1 calc R . . . .
C8_43 C 0.8482(4) 0.9285(2) -0.05138(18) 0.0675(17) Uani 1 1 d D U . . .
C11_43 C 1.1563(4) 0.8262(3) -0.05358(18) 0.0719(18) Uani 1 1 d D U . . .
H11_43 H 1.148275 0.865184 -0.057004 0.086 Uiso 1 1 calc R . . . .
C12_43 C 1.1069(5) 0.8117(4) -0.0125(2) 0.082(2) Uani 1 1 d D U . . .
H12A_43 H 1.114680 0.773928 -0.006806 0.123 Uiso 1 1 calc GR . . . .
H12B_43 H 1.041387 0.819813 -0.015964 0.123 Uiso 1 1 calc GR . . . .
H12C_43 H 1.132960 0.832015 0.011580 0.123 Uiso 1 1 calc GR . . . .
C13_43 C 1.2600(5) 0.8173(4) -0.0482(3) 0.091(3) Uani 1 1 d D U . . .
H13A_43 H 1.291744 0.833809 -0.072128 0.136 Uiso 1 1 calc GR . . . .
H13B_43 H 1.272795 0.779304 -0.047973 0.136 Uiso 1 1 calc GR . . . .
H13C_43 H 1.281752 0.832906 -0.021078 0.136 Uiso 1 1 calc GR . . . .
C14_43 C 1.0864(6) 0.7216(3) -0.0963(3) 0.092(3) Uani 1 1 d D U . . .
H14_43 H 1.039683 0.717002 -0.073548 0.111 Uiso 1 1 calc R . . . .
C15_43 C 1.1705(8) 0.6915(4) -0.0805(4) 0.118(4) Uani 1 1 d D U . . .
H15A_43 H 1.187366 0.703031 -0.051395 0.177 Uiso 1 1 calc GR . . . .
H15B_43 H 1.221676 0.698272 -0.099694 0.177 Uiso 1 1 calc GR . . . .
H15C_43 H 1.156910 0.653612 -0.080318 0.177 Uiso 1 1 calc GR . . . .
C16_43 C 1.0445(8) 0.6959(4) -0.1367(4) 0.116(4) Uani 1 1 d D U . . .
H16A_43 H 1.091122 0.693628 -0.158809 0.173 Uiso 1 1 calc GR . . . .
H16B_43 H 0.992798 0.717327 -0.147378 0.173 Uiso 1 1 calc GR . . . .
H16C_43 H 1.022712 0.660457 -0.129714 0.173 Uiso 1 1 calc GR . . . .
C17_43 C 1.1635(4) 0.8142(3) -0.15265(19) 0.0706(17) Uani 1 1 d D U . . .
H17_43 H 1.119696 0.807723 -0.177265 0.085 Uiso 1 1 calc R . . . .
C18_43 C 1.2491(5) 0.7806(4) -0.1617(2) 0.084(2) Uani 1 1 d D U . . .
H18A_43 H 1.230981 0.743655 -0.165541 0.125 Uiso 1 1 calc GR . . . .
H18B_43 H 1.292889 0.783474 -0.137499 0.125 Uiso 1 1 calc GR . . . .
H18C_43 H 1.277918 0.793352 -0.187904 0.125 Uiso 1 1 calc GR . . . .
C19_43 C 1.1877(5) 0.8725(3) -0.1546(2) 0.0761(19) Uani 1 1 d D U . . .
H19A_43 H 1.230901 0.881143 -0.131109 0.114 Uiso 1 1 calc GR . . . .
H19B_43 H 1.131810 0.893613 -0.151881 0.114 Uiso 1 1 calc GR . . . .
H19C_43 H 1.216072 0.880249 -0.182156 0.114 Uiso 1 1 calc GR . . . .
C21_43 C 0.6884(5) 0.8928(3) 0.0044(2) 0.092(3) Uani 1 1 d D U . . .
H21_43 H 0.668973 0.882063 -0.025310 0.110 Uiso 1 1 calc R . . . .
C22_43 C 0.7268(6) 0.8422(4) 0.0242(3) 0.106(4) Uani 1 1 d D U . . .
H22A_43 H 0.744597 0.848593 0.054253 0.159 Uiso 1 1 calc GR . . . .
H22B_43 H 0.780652 0.830838 0.008294 0.159 Uiso 1 1 calc GR . . . .
H22C_43 H 0.679770 0.814533 0.022732 0.159 Uiso 1 1 calc GR . . . .
C23_43 C 0.5987(7) 0.9080(6) 0.0254(4) 0.125(4) Uani 1 1 d D U . . .
H23A_43 H 0.566893 0.934573 0.007717 0.188 Uiso 1 1 calc GR . . . .
H23B_43 H 0.611882 0.922516 0.054006 0.188 Uiso 1 1 calc GR . . . .
H23C_43 H 0.559750 0.876702 0.027883 0.188 Uiso 1 1 calc GR . . . .
C24_43 C 0.8617(5) 0.9538(4) 0.04128(19) 0.087(2) Uani 1 1 d D U . . .
H24_43 H 0.893803 0.987992 0.036252 0.105 Uiso 1 1 calc R . . . .
C25_43 C 0.8222(9) 0.9578(6) 0.0869(2) 0.124(5) Uani 1 1 d D U . . .
H25A_43 H 0.801266 0.922980 0.096124 0.186 Uiso 1 1 calc GR . . . .
H25B_43 H 0.770285 0.982454 0.086508 0.186 Uiso 1 1 calc GR . . . .
H25C_43 H 0.869967 0.970664 0.106910 0.186 Uiso 1 1 calc GR . . . .
C26_43 C 0.9376(6) 0.9113(4) 0.0423(2) 0.090(3) Uani 1 1 d D U . . .
H26A_43 H 0.962722 0.907453 0.013549 0.135 Uiso 1 1 calc GR . . . .
H26B_43 H 0.911635 0.877626 0.051491 0.135 Uiso 1 1 calc GR . . . .
H26C_43 H 0.986641 0.922006 0.062513 0.135 Uiso 1 1 calc GR . . . .
C27_43 C 0.7156(6) 1.0133(3) -0.0144(3) 0.099(3) Uani 1 1 d D U . . .
H27_43 H 0.666347 1.007229 -0.036770 0.119 Uiso 1 1 calc R . . . .
C28_43 C 0.7809(8) 1.0556(3) -0.0324(3) 0.112(4) Uani 1 1 d D U . . .
H28A_43 H 0.804933 1.043525 -0.059849 0.168 Uiso 1 1 calc GR . . . .
H28B_43 H 0.831949 1.061409 -0.011955 0.168 Uiso 1 1 calc GR . . . .
H28C_43 H 0.747098 1.088649 -0.036786 0.168 Uiso 1 1 calc GR . . . .
C29_43 C 0.6690(11) 1.0375(5) 0.0249(4) 0.138(6) Uani 1 1 d D U . . .
H29A_43 H 0.716135 1.049396 0.045610 0.207 Uiso 1 1 calc GR . . . .
H29B_43 H 0.630172 1.010877 0.038279 0.207 Uiso 1 1 calc GR . . . .
H29C_43 H 0.631194 1.067562 0.015694 0.207 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
Ti1 C4_21 2.411(5) . y
Ti1 C6_21 2.379(6) . y
Ti1 C7_21 2.349(6) . y
Ti1 C8_21 2.356(5) . y
Ti1 O1_1 1.971(19) . y
Ti1 C1_1 2.313(15) . y
Ti1 O6_2 2.13(2) . y
Ti1 C9_2 2.162(16) . y
Ti1 C4_12 2.365(5) . y
Ti1 C6_12 2.432(5) . y
Ti1 C7_12 2.341(5) . y
Ti1 C8_12 2.315(5) . y
Ti2 C1_21 2.310(6) . y
Ti2 C2_21 2.344(6) . y
Ti2 C3_21 2.479(6) . y
Ti2 C5_21 2.432(5) . y
Ti2 C1_1 2.415(19) . y
Ti2 C3_1 2.32(2) . y
Ti2 O5_2 2.112(15) . y
Ti2 C9_2 2.41(2) . y
Ti2 C1_12 2.423(5) . y
Ti2 C2_12 2.355(6) . y
Ti2 C3_12 2.382(6) . y
Ti3 C4_34 2.403(6) . y
Ti3 C6_34 2.381(7) . y
Ti3 C7_34 2.340(7) . y
Ti3 C8_34 2.338(6) . y
Ti3 O2_1 1.93(2) . y
Ti3 C2_1 2.195(15) . y
Ti3 O2_2 2.133(18) . y
Ti3 C1_2 2.315(13) . y
Ti3 C4_43 2.371(5) . y
Ti3 C6_43 2.402(6) . y
Ti3 C7_43 2.354(6) . y
Ti3 C8_43 2.320(5) . y
Ti4 C1_34 2.293(7) . y
Ti4 C2_34 2.382(7) . y
Ti4 C5_34 2.456(6) . y
Ti4 O3_1 2.104(16) . y
Ti4 C2_1 2.253(18) . y
Ti4 C1_2 2.475(16) . y
Ti4 C5_2 2.19(2) . y
Ti4 C1_43 2.425(6) . y
Ti4 C2_43 2.373(6) . y
Ti4 C3_43 2.385(6) . y
Ti4 C5_43 2.537(6) . y
Si1_21 C1_21 1.879(6) . ?
Si1_21 C11_21 1.916(7) . ?
Si1_21 C14_21 1.921(7) . ?
Si1_21 C17_21 1.892(7) . ?
Si2_21 C8_21 1.889(5) . ?
Si2_21 C21_21 1.899(7) . ?
Si2_21 C24_21 1.885(7) . ?
Si2_21 C27_21 1.889(6) . ?
C1_21 C2_21 1.449(8) . ?
C1_21 C5_21 1.458(7) . ?
C2_21 H2_21 0.9500 . ?
C2_21 C3_21 1.401(9) . ?
C3_21 H3_21 0.9500 . ?
C3_21 C4_21 1.425(7) . ?
C4_21 C5_21 1.451(7) . ?
C4_21 C8_21 1.457(7) . ?
C5_21 C6_21 1.423(7) . ?
C6_21 H6_21 0.9500 . ?
C6_21 C7_21 1.415(8) . ?
C7_21 H7_21 0.9500 . ?
C7_21 C8_21 1.414(7) . ?
C11_21 H11_21 1.0000 . ?
C11_21 C12_21 1.512(10) . ?
C11_21 C13_21 1.568(9) . ?
C12_21 H12A_21 0.9800 . ?
C12_21 H12B_21 0.9800 . ?
C12_21 H12C_21 0.9800 . ?
C13_21 H13A_21 0.9800 . ?
C13_21 H13B_21 0.9800 . ?
C13_21 H13C_21 0.9800 . ?
C14_21 H14_21 1.0000 . ?
C14_21 C15_21 1.538(10) . ?
C14_21 C16_21 1.524(10) . ?
C15_21 H15A_21 0.9800 . ?
C15_21 H15B_21 0.9800 . ?
C15_21 H15C_21 0.9800 . ?
C16_21 H16A_21 0.9800 . ?
C16_21 H16B_21 0.9800 . ?
C16_21 H16C_21 0.9800 . ?
C17_21 H17_21 1.0000 . ?
C17_21 C18_21 1.534(11) . ?
C17_21 C19_21 1.523(11) . ?
C18_21 H18A_21 0.9800 . ?
C18_21 H18B_21 0.9800 . ?
C18_21 H18C_21 0.9800 . ?
C19_21 H19A_21 0.9800 . ?
C19_21 H19B_21 0.9800 . ?
C19_21 H19C_21 0.9800 . ?
C21_21 H21_21 1.0000 . ?
C21_21 C22_21 1.541(9) . ?
C21_21 C23_21 1.531(9) . ?
C22_21 H22A_21 0.9800 . ?
C22_21 H22B_21 0.9800 . ?
C22_21 H22C_21 0.9800 . ?
C23_21 H23A_21 0.9800 . ?
C23_21 H23B_21 0.9800 . ?
C23_21 H23C_21 0.9800 . ?
C24_21 H24_21 1.0000 . ?
C24_21 C25_21 1.541(9) . ?
C24_21 C26_21 1.522(11) . ?
C25_21 H25A_21 0.9800 . ?
C25_21 H25B_21 0.9800 . ?
C25_21 H25C_21 0.9800 . ?
C26_21 H26A_21 0.9800 . ?
C26_21 H26B_21 0.9800 . ?
C26_21 H26C_21 0.9800 . ?
C27_21 H27_21 1.0000 . ?
C27_21 C28_21 1.530(11) . ?
C27_21 C29_21 1.520(10) . ?
C28_21 H28A_21 0.9800 . ?
C28_21 H28B_21 0.9800 . ?
C28_21 H28C_21 0.9800 . ?
C29_21 H29A_21 0.9800 . ?
C29_21 H29B_21 0.9800 . ?
C29_21 H29C_21 0.9800 . ?
Si1_34 C1_34 1.874(6) . ?
Si1_34 C11_34 1.907(8) . ?
Si1_34 C14_34 1.864(8) . ?
Si1_34 C17_34 1.930(7) . ?
Si2_34 C8_34 1.894(5) . ?
Si2_34 C21_34 1.886(8) . ?
Si2_34 C24_34 1.877(8) . ?
Si2_34 C27_34 1.903(7) . ?
C1_34 C2_34 1.434(9) . ?
C1_34 C5_34 1.466(8) . ?
C2_34 H2_34 0.9500 . ?
C2_34 C3_34 1.393(8) . ?
C3_34 H3_34 0.9500 . ?
C3_34 C4_34 1.431(8) . ?
C4_34 C5_34 1.453(7) . ?
C4_34 C8_34 1.449(8) . ?
C5_34 C6_34 1.432(9) . ?
C6_34 H6_34 0.9500 . ?
C6_34 C7_34 1.429(8) . ?
C7_34 H7_34 0.9500 . ?
C7_34 C8_34 1.422(8) . ?
C11_34 H11_34 1.0000 . ?
C11_34 C12_34 1.512(11) . ?
C11_34 C13_34 1.547(11) . ?
C12_34 H12A_34 0.9800 . ?
C12_34 H12B_34 0.9800 . ?
C12_34 H12C_34 0.9800 . ?
C13_34 H13A_34 0.9800 . ?
C13_34 H13B_34 0.9800 . ?
C13_34 H13C_34 0.9800 . ?
C14_34 H14_34 1.0000 . ?
C14_34 C15_34 1.503(11) . ?
C14_34 C16_34 1.501(11) . ?
C15_34 H15A_34 0.9800 . ?
C15_34 H15B_34 0.9800 . ?
C15_34 H15C_34 0.9800 . ?
C16_34 H16A_34 0.9800 . ?
C16_34 H16B_34 0.9800 . ?
C16_34 H16C_34 0.9800 . ?
C17_34 H17_34 1.0000 . ?
C17_34 C18_34 1.541(10) . ?
C17_34 C19_34 1.482(11) . ?
C18_34 H18A_34 0.9800 . ?
C18_34 H18B_34 0.9800 . ?
C18_34 H18C_34 0.9800 . ?
C19_34 H19A_34 0.9800 . ?
C19_34 H19B_34 0.9800 . ?
C19_34 H19C_34 0.9800 . ?
C21_34 H21_34 1.0000 . ?
C21_34 C22_34 1.499(12) . ?
C21_34 C23_34 1.495(11) . ?
C22_34 H22A_34 0.9799 . ?
C22_34 H22B_34 0.9799 . ?
C22_34 H22C_34 0.9799 . ?
C23_34 H23A_34 0.9800 . ?
C23_34 H23B_34 0.9800 . ?
C23_34 H23C_34 0.9800 . ?
C24_34 H24_34 1.0000 . ?
C24_34 C25_34 1.547(11) . ?
C24_34 C26_34 1.513(11) . ?
C25_34 H25A_34 0.9800 . ?
C25_34 H25B_34 0.9800 . ?
C25_34 H25C_34 0.9800 . ?
C26_34 H26A_34 0.9800 . ?
C26_34 H26B_34 0.9800 . ?
C26_34 H26C_34 0.9800 . ?
C27_34 H27_34 1.0000 . ?
C27_34 C28_34 1.533(9) . ?
C27_34 C29_34 1.544(9) . ?
C28_34 H28A_34 0.9800 . ?
C28_34 H28B_34 0.9800 . ?
C28_34 H28C_34 0.9800 . ?
C29_34 H29A_34 0.9800 . ?
C29_34 H29B_34 0.9800 . ?
C29_34 H29C_34 0.9800 . ?
O1_1 C1_1 1.281(17) . ?
O2_1 C2_1 1.261(17) . ?
O3_1 C6_1 1.299(17) . ?
O4_1 C4_1 1.160(14) . ?
O5_1 C8_1 1.218(12) . ?
O6_1 C5_1 1.403(15) . ?
O6_1 C6_1 1.356(17) . ?
C1_1 C9_1 1.384(17) . ?
C2_1 C7_1 1.463(18) . ?
C3_1 C4_1 1.40(2) . ?
C3_1 C5_1 1.32(2) . ?
C5_1 C9_1 1.400(18) . ?
C6_1 C7_1 1.383(18) . ?
C7_1 C8_1 1.430(17) . ?
C8_1 C9_1 1.520(19) . ?
O1_2 C8_2 1.152(16) . ?
O2_2 C1_2 1.279(15) . ?
O3_2 C3_2 1.395(16) . ?
O3_2 C7_2 1.375(17) . ?
O4_2 C4_2 1.211(12) . ?
O5_2 C7_2 1.308(17) . ?
O6_2 C9_2 1.30(2) . ?
C1_2 C2_2 1.391(16) . ?
C2_2 C3_2 1.388(18) . ?
C2_2 C4_2 1.518(18) . ?
C3_2 C5_2 1.32(2) . ?
C4_2 C6_2 1.434(18) . ?
C5_2 C8_2 1.41(3) . ?
C6_2 C7_2 1.378(19) . ?
C6_2 C9_2 1.473(19) . ?
Si1_12 C1_12 1.887(5) . ?
Si1_12 C11_12 1.892(6) . ?
Si1_12 C14_12 1.868(7) . ?
Si1_12 C17_12 1.925(8) . ?
Si2_12 C8_12 1.892(5) . ?
Si2_12 C21_12 1.906(7) . ?
Si2_12 C24_12 1.895(6) . ?
Si2_12 C27_12 1.890(7) . ?
C1_12 C2_12 1.429(8) . ?
C1_12 C5_12 1.446(7) . ?
C2_12 H2_12 0.9500 . ?
C2_12 C3_12 1.400(8) . ?
C3_12 H3_12 0.9500 . ?
C3_12 C4_12 1.432(8) . ?
C4_12 C5_12 1.444(7) . ?
C4_12 C8_12 1.459(7) . ?
C5_12 C6_12 1.430(7) . ?
C6_12 H6_12 0.9500 . ?
C6_12 C7_12 1.413(8) . ?
C7_12 H7_12 0.9500 . ?
C7_12 C8_12 1.442(8) . ?
C11_12 H11_12 1.0000 . ?
C11_12 C12_12 1.540(8) . ?
C11_12 C13_12 1.522(8) . ?
C12_12 H12A_12 0.9800 . ?
C12_12 H12B_12 0.9800 . ?
C12_12 H12C_12 0.9800 . ?
C13_12 H13A_12 0.9800 . ?
C13_12 H13B_12 0.9800 . ?
C13_12 H13C_12 0.9800 . ?
C14_12 H14_12 1.0000 . ?
C14_12 C15_12 1.540(9) . ?
C14_12 C16_12 1.528(11) . ?
C15_12 H15A_12 0.9800 . ?
C15_12 H15B_12 0.9800 . ?
C15_12 H15C_12 0.9800 . ?
C16_12 H16A_12 0.9800 . ?
C16_12 H16B_12 0.9800 . ?
C16_12 H16C_12 0.9800 . ?
C17_12 H17_12 1.0000 . ?
C17_12 C18_12 1.513(11) . ?
C17_12 C19_12 1.518(12) . ?
C18_12 H18A_12 0.9800 . ?
C18_12 H18B_12 0.9800 . ?
C18_12 H18C_12 0.9800 . ?
C19_12 H19A_12 0.9800 . ?
C19_12 H19B_12 0.9800 . ?
C19_12 H19C_12 0.9800 . ?
C21_12 H21_12 1.0000 . ?
C21_12 C22_12 1.520(12) . ?
C21_12 C23_12 1.528(10) . ?
C22_12 H22A_12 0.9800 . ?
C22_12 H22B_12 0.9800 . ?
C22_12 H22C_12 0.9800 . ?
C23_12 H23A_12 0.9800 . ?
C23_12 H23B_12 0.9800 . ?
C23_12 H23C_12 0.9800 . ?
C24_12 H24_12 1.0000 . ?
C24_12 C25_12 1.536(8) . ?
C24_12 C26_12 1.519(10) . ?
C25_12 H25A_12 0.9800 . ?
C25_12 H25B_12 0.9800 . ?
C25_12 H25C_12 0.9800 . ?
C26_12 H26A_12 0.9800 . ?
C26_12 H26B_12 0.9800 . ?
C26_12 H26C_12 0.9800 . ?
C27_12 H27_12 1.0000 . ?
C27_12 C28_12 1.517(10) . ?
C27_12 C29_12 1.572(9) . ?
C28_12 H28A_12 0.9800 . ?
C28_12 H28B_12 0.9800 . ?
C28_12 H28C_12 0.9800 . ?
C29_12 H29A_12 0.9800 . ?
C29_12 H29B_12 0.9800 . ?
C29_12 H29C_12 0.9800 . ?
Si1_43 C1_43 1.895(5) . ?
Si1_43 C11_43 1.895(7) . ?
Si1_43 C14_43 1.896(8) . ?
Si1_43 C17_43 1.880(5) . ?
Si2_43 C8_43 1.890(5) . ?
Si2_43 C21_43 1.883(8) . ?
Si2_43 C24_43 1.894(8) . ?
Si2_43 C27_43 1.912(7) . ?
C1_43 C2_43 1.423(8) . ?
C1_43 C5_43 1.448(8) . ?
C2_43 H2_43 0.9500 . ?
C2_43 C3_43 1.414(8) . ?
C3_43 H3_43 0.9500 . ?
C3_43 C4_43 1.428(9) . ?
C4_43 C5_43 1.464(7) . ?
C4_43 C8_43 1.458(8) . ?
C5_43 C6_43 1.413(8) . ?
C6_43 H6_43 0.9500 . ?
C6_43 C7_43 1.413(7) . ?
C7_43 H7_43 0.9500 . ?
C7_43 C8_43 1.437(9) . ?
C11_43 H11_43 1.0000 . ?
C11_43 C12_43 1.527(8) . ?
C11_43 C13_43 1.533(8) . ?
C12_43 H12A_43 0.9800 . ?
C12_43 H12B_43 0.9800 . ?
C12_43 H12C_43 0.9800 . ?
C13_43 H13A_43 0.9800 . ?
C13_43 H13B_43 0.9800 . ?
C13_43 H13C_43 0.9800 . ?
C14_43 H14_43 1.0000 . ?
C14_43 C15_43 1.518(10) . ?
C14_43 C16_43 1.531(12) . ?
C15_43 H15A_43 0.9800 . ?
C15_43 H15B_43 0.9800 . ?
C15_43 H15C_43 0.9800 . ?
C16_43 H16A_43 0.9800 . ?
C16_43 H16B_43 0.9800 . ?
C16_43 H16C_43 0.9800 . ?
C17_43 H17_43 1.0000 . ?
C17_43 C18_43 1.542(8) . ?
C17_43 C19_43 1.521(10) . ?
C18_43 H18A_43 0.9800 . ?
C18_43 H18B_43 0.9800 . ?
C18_43 H18C_43 0.9800 . ?
C19_43 H19A_43 0.9800 . ?
C19_43 H19B_43 0.9800 . ?
C19_43 H19C_43 0.9800 . ?
C21_43 H21_43 1.0000 . ?
C21_43 C22_43 1.525(10) . ?
C21_43 C23_43 1.522(9) . ?
C22_43 H22A_43 0.9800 . ?
C22_43 H22B_43 0.9800 . ?
C22_43 H22C_43 0.9800 . ?
C23_43 H23A_43 0.9800 . ?
C23_43 H23B_43 0.9800 . ?
C23_43 H23C_43 0.9800 . ?
C24_43 H24_43 1.0000 . ?
C24_43 C25_43 1.548(8) . ?
C24_43 C26_43 1.542(10) . ?
C25_43 H25A_43 0.9800 . ?
C25_43 H25B_43 0.9800 . ?
C25_43 H25C_43 0.9800 . ?
C26_43 H26A_43 0.9800 . ?
C26_43 H26B_43 0.9800 . ?
C26_43 H26C_43 0.9800 . ?
C27_43 H27_43 1.0000 . ?
C27_43 C28_43 1.546(12) . ?
C27_43 C29_43 1.540(9) . ?
C28_43 H28A_43 0.9800 . ?
C28_43 H28B_43 0.9800 . ?
C28_43 H28C_43 0.9800 . ?
C29_43 H29A_43 0.9800 . ?
C29_43 H29B_43 0.9800 . ?
C29_43 H29C_43 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
C4_21 Ti1 C6_12 154.67(19) . . y
C6_21 Ti1 C4_21 57.64(17) . . y
C6_21 Ti1 C6_12 138.92(18) . . y
C7_21 Ti1 C4_21 56.94(18) . . y
C7_21 Ti1 C6_21 34.82(18) . . y
C7_21 Ti1 C8_21 34.97(17) . . y
C7_21 Ti1 C4_12 119.66(18) . . y
C7_21 Ti1 C6_12 148.38(19) . . y
C8_21 Ti1 C4_21 35.57(17) . . y
C8_21 Ti1 C6_21 59.33(18) . . y
C8_21 Ti1 C4_12 144.26(18) . . y
C8_21 Ti1 C6_12 157.96(19) . . y
O1_1 Ti1 C4_21 89.2(5) . . y
O1_1 Ti1 C6_21 140.7(6) . . y
O1_1 Ti1 C7_21 111.1(5) . . y
O1_1 Ti1 C8_21 81.5(6) . . y
O1_1 Ti1 C1_1 33.6(5) . . y
O1_1 Ti1 C4_12 129.2(5) . . y
O1_1 Ti1 C6_12 79.9(6) . . y
O1_1 Ti1 C7_12 102.3(5) . . y
O1_1 Ti1 C8_12 137.6(6) . . y
C1_1 Ti1 C4_21 77.1(8) . . y
C1_1 Ti1 C6_21 133.9(8) . . y
C1_1 Ti1 C7_21 124.7(8) . . y
C1_1 Ti1 C8_21 89.7(8) . . y
C1_1 Ti1 C4_12 107.1(6) . . y
C1_1 Ti1 C6_12 81.3(8) . . y
C1_1 Ti1 C7_12 114.3(8) . . y
C1_1 Ti1 C8_12 136.3(8) . . y
O6_2 Ti1 C4_21 90.0(7) . . y
O6_2 Ti1 C6_21 139.6(8) . . y
O6_2 Ti1 C7_21 108.9(8) . . y
O6_2 Ti1 C8_21 80.3(8) . . y
O6_2 Ti1 C9_2 35.3(6) . . y
O6_2 Ti1 C4_12 131.4(8) . . y
O6_2 Ti1 C6_12 80.5(8) . . y
O6_2 Ti1 C7_12 101.3(7) . . y
O6_2 Ti1 C8_12 137.1(7) . . y
C9_2 Ti1 C4_21 73.9(9) . . y
C9_2 Ti1 C6_21 131.2(9) . . y
C9_2 Ti1 C7_21 120.3(9) . . y
C9_2 Ti1 C8_21 85.4(9) . . y
C9_2 Ti1 C4_12 111.2(7) . . y
C9_2 Ti1 C6_12 85.2(9) . . y
C9_2 Ti1 C7_12 117.8(9) . . y
C9_2 Ti1 C8_12 140.7(9) . . y
C4_12 Ti1 C4_21 116.76(18) . . y
C4_12 Ti1 C6_21 87.48(18) . . y
C4_12 Ti1 C6_12 57.72(17) . . y
C7_12 Ti1 C4_21 168.01(19) . . y
C7_12 Ti1 C6_21 110.44(19) . . y
C7_12 Ti1 C7_21 114.7(2) . . y
C7_12 Ti1 C8_21 142.36(19) . . y
C7_12 Ti1 C4_12 57.94(18) . . y
C7_12 Ti1 C6_12 34.38(18) . . y
C8_12 Ti1 C4_21 132.88(19) . . y
C8_12 Ti1 C6_21 79.36(19) . . y
C8_12 Ti1 C7_21 98.80(18) . . y
C8_12 Ti1 C8_21 133.69(18) . . y
C8_12 Ti1 C4_12 36.32(18) . . y
C8_12 Ti1 C6_12 59.76(17) . . y
C8_12 Ti1 C7_12 36.08(19) . . y
Ti1 Ti2 C3_21 85.87(14) . . y
C1_21 Ti2 Ti1 95.22(15) . . y
C1_21 Ti2 C2_21 36.3(2) . . y
C1_21 Ti2 C3_21 59.0(2) . . y
C1_21 Ti2 C5_21 35.69(18) . . y
C1_21 Ti2 C1_1 128.5(8) . . y
C1_21 Ti2 C3_1 124.2(6) . . y
C1_21 Ti2 C9_2 123.5(8) . . y
C1_21 Ti2 C1_12 140.23(19) . . y
C1_21 Ti2 C2_12 106.5(2) . . y
C1_21 Ti2 C3_12 83.4(2) . . y
C2_21 Ti2 Ti1 109.70(16) . . y
C2_21 Ti2 C3_21 33.6(2) . . y
C2_21 Ti2 C5_21 56.57(19) . . y
C2_21 Ti2 C1_1 108.2(8) . . y
C2_21 Ti2 C9_2 105.4(8) . . y
C2_21 Ti2 C1_12 156.4(2) . . y
C2_21 Ti2 C2_12 126.9(2) . . y
C2_21 Ti2 C3_12 116.5(2) . . y
C5_21 Ti2 Ti1 60.01(12) . . y
C5_21 Ti2 C3_21 55.56(17) . . y
C1_1 Ti2 Ti1 56.6(3) . . y
C1_1 Ti2 C3_21 75.4(8) . . y
C1_1 Ti2 C5_21 99.4(6) . . y
C1_1 Ti2 C1_12 88.0(8) . . y
C3_1 Ti2 Ti1 126.9(5) . . y
C3_1 Ti2 C2_21 90.7(6) . . y
C3_1 Ti2 C3_21 86.5(7) . . y
C3_1 Ti2 C5_21 141.9(7) . . y
C3_1 Ti2 C1_1 70.7(6) . . y
C3_1 Ti2 C1_12 78.4(7) . . y
C3_1 Ti2 C2_12 92.8(6) . . y
C3_1 Ti2 C3_12 127.1(6) . . y
O5_2 Ti2 Ti1 126.3(4) . . y
O5_2 Ti2 C1_21 119.1(5) . . y
O5_2 Ti2 C2_21 84.7(5) . . y
O5_2 Ti2 C3_21 79.7(6) . . y
O5_2 Ti2 C5_21 135.1(6) . . y
O5_2 Ti2 C9_2 73.7(5) . . y
O5_2 Ti2 C1_12 85.2(6) . . y
O5_2 Ti2 C2_12 98.9(5) . . y
O5_2 Ti2 C3_12 133.1(5) . . y
C9_2 Ti2 Ti1 52.7(4) . . y
C9_2 Ti2 C3_21 72.1(8) . . y
C9_2 Ti2 C5_21 94.0(6) . . y
C9_2 Ti2 C1_12 92.1(8) . . y
C1_12 Ti2 Ti1 93.42(14) . . y
C1_12 Ti2 C3_21 160.6(2) . . y
C1_12 Ti2 C5_21 139.19(18) . . y
C2_12 Ti2 Ti1 109.80(16) . . y
C2_12 Ti2 C3_21 160.4(2) . . y
C2_12 Ti2 C5_21 121.6(2) . . y
C2_12 Ti2 C1_1 122.8(8) . . y
C2_12 Ti2 C9_2 126.6(9) . . y
C2_12 Ti2 C1_12 34.78(19) . . y
C2_12 Ti2 C3_12 34.4(2) . . y
C3_12 Ti2 Ti1 87.42(15) . . y
C3_12 Ti2 C3_21 140.85(19) . . y
C3_12 Ti2 C5_21 88.02(19) . . y
C3_12 Ti2 C1_1 130.1(7) . . y
C3_12 Ti2 C9_2 130.3(7) . . y
C3_12 Ti2 C1_12 58.32(18) . . y
C6_34 Ti3 C4_34 57.3(2) . . y
C6_34 Ti3 C6_43 139.4(2) . . y
C7_34 Ti3 C4_34 57.1(2) . . y
C7_34 Ti3 C6_34 35.2(2) . . y
C7_34 Ti3 C4_43 118.60(19) . . y
C7_34 Ti3 C6_43 147.0(2) . . y
C7_34 Ti3 C7_43 113.2(2) . . y
C8_34 Ti3 C4_34 35.56(19) . . y
C8_34 Ti3 C6_34 59.71(19) . . y
C8_34 Ti3 C7_34 35.4(2) . . y
C8_34 Ti3 C4_43 145.1(2) . . y
C8_34 Ti3 C6_43 156.4(2) . . y
C8_34 Ti3 C7_43 140.1(2) . . y
O2_1 Ti3 C4_34 83.0(6) . . y
O2_1 Ti3 C6_34 135.7(6) . . y
O2_1 Ti3 C7_34 108.4(6) . . y
O2_1 Ti3 C8_34 76.8(6) . . y
O2_1 Ti3 C2_1 34.9(5) . . y
O2_1 Ti3 C4_43 132.8(6) . . y
O2_1 Ti3 C6_43 84.7(6) . . y
O2_1 Ti3 C7_43 107.4(5) . . y
O2_1 Ti3 C8_43 142.4(6) . . y
C2_1 Ti3 C4_34 70.1(5) . . y
C2_1 Ti3 C6_34 126.0(5) . . y
C2_1 Ti3 C7_34 120.2(6) . . y
C2_1 Ti3 C8_34 85.1(6) . . y
C2_1 Ti3 C4_43 109.7(6) . . y
C2_1 Ti3 C6_43 88.1(5) . . y
C2_1 Ti3 C7_43 121.6(5) . . y
C2_1 Ti3 C8_43 141.0(6) . . y
O2_2 Ti3 C4_34 91.6(5) . . y
O2_2 Ti3 C6_34 143.6(6) . . y
O2_2 Ti3 C7_34 113.8(6) . . y
O2_2 Ti3 C8_34 84.1(6) . . y
O2_2 Ti3 C1_2 33.1(4) . . y
O2_2 Ti3 C4_43 127.5(6) . . y
O2_2 Ti3 C6_43 76.5(6) . . y
O2_2 Ti3 C7_43 98.8(5) . . y
O2_2 Ti3 C8_43 133.7(5) . . y
C1_2 Ti3 C4_34 78.7(5) . . y
C1_2 Ti3 C6_34 134.9(5) . . y
C1_2 Ti3 C7_34 126.4(5) . . y
C1_2 Ti3 C8_34 91.0(5) . . y
C1_2 Ti3 C4_43 108.0(5) . . y
C1_2 Ti3 C6_43 80.0(5) . . y
C1_2 Ti3 C7_43 112.9(5) . . y
C1_2 Ti3 C8_43 135.7(5) . . y
C4_43 Ti3 C4_34 118.7(2) . . y
C4_43 Ti3 C6_34 87.0(2) . . y
C4_43 Ti3 C6_43 58.2(2) . . y
C6_43 Ti3 C4_34 155.8(2) . . y
C7_43 Ti3 C4_34 168.3(2) . . y
C7_43 Ti3 C6_34 111.1(2) . . y
C7_43 Ti3 C4_43 58.3(2) . . y
C7_43 Ti3 C6_43 34.56(18) . . y
C8_43 Ti3 C4_34 134.5(2) . . y
C8_43 Ti3 C6_34 80.2(2) . . y
C8_43 Ti3 C7_34 97.9(2) . . y
C8_43 Ti3 C8_34 133.3(2) . . y
C8_43 Ti3 C4_43 36.2(2) . . y
C8_43 Ti3 C6_43 59.47(18) . . y
C8_43 Ti3 C7_43 35.8(2) . . y
Ti3 Ti4 C5_43 59.26(13) . . y
C1_34 Ti4 Ti3 95.79(18) . . y
C1_34 Ti4 C2_34 35.7(2) . . y
C1_34 Ti4 C5_34 35.8(2) . . y
C1_34 Ti4 C1_2 125.7(5) . . y
C1_34 Ti4 C1_43 144.9(2) . . y
C1_34 Ti4 C2_43 111.2(2) . . y
C1_34 Ti4 C3_43 88.1(3) . . y
C1_34 Ti4 C5_43 134.5(2) . . y
C2_34 Ti4 Ti3 107.94(17) . . y
C2_34 Ti4 C5_34 56.6(2) . . y
C2_34 Ti4 C1_2 104.4(5) . . y
C2_34 Ti4 C1_43 159.5(2) . . y
C2_34 Ti4 C3_43 121.5(2) . . y
C2_34 Ti4 C5_43 166.0(2) . . y
C5_34 Ti4 Ti3 60.14(14) . . y
C5_34 Ti4 C1_2 98.6(4) . . y
C5_34 Ti4 C5_43 109.7(2) . . y
O3_1 Ti4 Ti3 131.0(4) . . y
O3_1 Ti4 C1_34 113.8(8) . . y
O3_1 Ti4 C2_34 81.6(9) . . y
O3_1 Ti4 C5_34 135.2(9) . . y
O3_1 Ti4 C2_1 76.4(5) . . y
O3_1 Ti4 C1_43 84.8(9) . . y
O3_1 Ti4 C2_43 96.1(8) . . y
O3_1 Ti4 C3_43 130.0(7) . . y
O3_1 Ti4 C5_43 110.8(8) . . y
C2_1 Ti4 Ti3 55.0(4) . . y
C2_1 Ti4 C1_34 118.6(5) . . y
C2_1 Ti4 C2_34 97.6(5) . . y
C2_1 Ti4 C5_34 92.8(5) . . y
C2_1 Ti4 C1_43 94.0(5) . . y
C2_1 Ti4 C2_43 128.4(5) . . y
C2_1 Ti4 C3_43 133.1(5) . . y
C2_1 Ti4 C5_43 79.8(5) . . y
C1_2 Ti4 Ti3 55.7(3) . . y
C1_2 Ti4 C5_43 73.8(4) . . y
C5_2 Ti4 Ti3 127.3(6) . . y
C5_2 Ti4 C1_34 118.0(12) . . y
C5_2 Ti4 C2_34 85.1(13) . . y
C5_2 Ti4 C5_34 137.5(13) . . y
C5_2 Ti4 C1_2 71.7(6) . . y
C5_2 Ti4 C1_43 82.2(13) . . y
C5_2 Ti4 C2_43 95.8(12) . . y
C5_2 Ti4 C3_43 130.2(11) . . y
C5_2 Ti4 C5_43 107.0(13) . . y
C1_43 Ti4 Ti3 92.56(15) . . y
C1_43 Ti4 C5_34 139.7(2) . . y
C1_43 Ti4 C1_2 86.8(5) . . y
C1_43 Ti4 C5_43 33.84(18) . . y
C2_43 Ti4 Ti3 108.78(18) . . y
C2_43 Ti4 C2_34 132.4(2) . . y
C2_43 Ti4 C5_34 122.81(19) . . y
C2_43 Ti4 C1_2 121.2(5) . . y
C2_43 Ti4 C1_43 34.48(19) . . y
C2_43 Ti4 C3_43 34.57(19) . . y
C2_43 Ti4 C5_43 54.9(2) . . y
C3_43 Ti4 Ti3 86.66(17) . . y
C3_43 Ti4 C5_34 88.9(2) . . y
C3_43 Ti4 C1_2 128.4(4) . . y
C3_43 Ti4 C1_43 58.35(19) . . y
C3_43 Ti4 C5_43 55.9(2) . . y
C1_21 Si1_21 C11_21 104.8(3) . . ?
C1_21 Si1_21 C14_21 113.9(3) . . ?
C1_21 Si1_21 C17_21 110.0(3) . . ?
C11_21 Si1_21 C14_21 107.4(3) . . ?
C17_21 Si1_21 C11_21 108.3(3) . . ?
C17_21 Si1_21 C14_21 112.0(4) . . ?
C8_21 Si2_21 C21_21 111.6(3) . . ?
C24_21 Si2_21 C8_21 103.4(3) . . ?
C24_21 Si2_21 C21_21 110.1(3) . . ?
C24_21 Si2_21 C27_21 113.3(3) . . ?
C27_21 Si2_21 C8_21 106.2(3) . . ?
C27_21 Si2_21 C21_21 111.9(3) . . ?
Si1_21 C1_21 Ti2 141.2(3) . . ?
C2_21 C1_21 Ti2 73.1(3) . . ?
C2_21 C1_21 Si1_21 120.3(4) . . ?
C2_21 C1_21 C5_21 102.3(5) . . ?
C5_21 C1_21 Ti2 76.7(3) . . ?
C5_21 C1_21 Si1_21 127.5(4) . . ?
Ti2 C2_21 H2_21 118.4 . . ?
C1_21 C2_21 Ti2 70.6(3) . . ?
C1_21 C2_21 H2_21 124.0 . . ?
C3_21 C2_21 Ti2 78.5(3) . . ?
C3_21 C2_21 C1_21 112.0(5) . . ?
C3_21 C2_21 H2_21 124.0 . . ?
Ti2 C3_21 H3_21 118.0 . . ?
C2_21 C3_21 Ti2 67.9(3) . . ?
C2_21 C3_21 H3_21 125.8 . . ?
C2_21 C3_21 C4_21 108.5(5) . . ?
C4_21 C3_21 Ti2 80.1(3) . . ?
C4_21 C3_21 H3_21 125.8 . . ?
Ti1 C4_21 Ti2 58.22(12) . . ?
C3_21 C4_21 Ti1 120.6(4) . . ?
C3_21 C4_21 Ti2 67.7(3) . . ?
C3_21 C4_21 C5_21 105.5(5) . . ?
C3_21 C4_21 C8_21 145.4(5) . . ?
C5_21 C4_21 Ti1 74.0(3) . . ?
C5_21 C4_21 Ti2 65.6(3) . . ?
C5_21 C4_21 C8_21 109.1(4) . . ?
C8_21 C4_21 Ti1 70.1(3) . . ?
C8_21 C4_21 Ti2 127.7(3) . . ?
Ti2 C5_21 Ti1 60.67(13) . . ?
C1_21 C5_21 Ti1 127.3(4) . . ?
C1_21 C5_21 Ti2 67.6(3) . . ?
C4_21 C5_21 Ti1 71.2(3) . . ?
C4_21 C5_21 Ti2 81.4(3) . . ?
C4_21 C5_21 C1_21 111.2(4) . . ?
C6_21 C5_21 Ti1 70.2(3) . . ?
C6_21 C5_21 Ti2 124.3(4) . . ?
C6_21 C5_21 C1_21 141.5(5) . . ?
C6_21 C5_21 C4_21 106.9(4) . . ?
Ti1 C6_21 H6_21 118.6 . . ?
C5_21 C6_21 Ti1 75.6(3) . . ?
C5_21 C6_21 H6_21 126.3 . . ?
C7_21 C6_21 Ti1 71.5(3) . . ?
C7_21 C6_21 C5_21 107.4(4) . . ?
C7_21 C6_21 H6_21 126.3 . . ?
Ti1 C7_21 H7_21 121.0 . . ?
C6_21 C7_21 Ti1 73.7(3) . . ?
C6_21 C7_21 H7_21 124.1 . . ?
C8_21 C7_21 Ti1 72.8(3) . . ?
C8_21 C7_21 C6_21 111.9(5) . . ?
C8_21 C7_21 H7_21 124.1 . . ?
Si2_21 C8_21 Ti1 128.2(3) . . ?
C4_21 C8_21 Ti1 74.3(3) . . ?
C4_21 C8_21 Si2_21 129.7(4) . . ?
C7_21 C8_21 Ti1 72.3(3) . . ?
C7_21 C8_21 Si2_21 124.4(4) . . ?
C7_21 C8_21 C4_21 104.5(4) . . ?
Si1_21 C11_21 H11_21 107.5 . . ?
C12_21 C11_21 Si1_21 115.5(5) . . ?
C12_21 C11_21 H11_21 107.5 . . ?
C12_21 C11_21 C13_21 107.8(6) . . ?
C13_21 C11_21 Si1_21 110.6(5) . . ?
C13_21 C11_21 H11_21 107.5 . . ?
C11_21 C12_21 H12A_21 109.5 . . ?
C11_21 C12_21 H12B_21 109.5 . . ?
C11_21 C12_21 H12C_21 109.5 . . ?
H12A_21 C12_21 H12B_21 109.5 . . ?
H12A_21 C12_21 H12C_21 109.5 . . ?
H12B_21 C12_21 H12C_21 109.5 . . ?
C11_21 C13_21 H13A_21 109.5 . . ?
C11_21 C13_21 H13B_21 109.5 . . ?
C11_21 C13_21 H13C_21 109.5 . . ?
H13A_21 C13_21 H13B_21 109.5 . . ?
H13A_21 C13_21 H13C_21 109.5 . . ?
H13B_21 C13_21 H13C_21 109.5 . . ?
Si1_21 C14_21 H14_21 106.9 . . ?
C15_21 C14_21 Si1_21 113.8(5) . . ?
C15_21 C14_21 H14_21 106.9 . . ?
C16_21 C14_21 Si1_21 115.3(5) . . ?
C16_21 C14_21 H14_21 106.9 . . ?
C16_21 C14_21 C15_21 106.7(6) . . ?
C14_21 C15_21 H15A_21 109.5 . . ?
C14_21 C15_21 H15B_21 109.5 . . ?
C14_21 C15_21 H15C_21 109.5 . . ?
H15A_21 C15_21 H15B_21 109.5 . . ?
H15A_21 C15_21 H15C_21 109.5 . . ?
H15B_21 C15_21 H15C_21 109.5 . . ?
C14_21 C16_21 H16A_21 109.5 . . ?
C14_21 C16_21 H16B_21 109.5 . . ?
C14_21 C16_21 H16C_21 109.5 . . ?
H16A_21 C16_21 H16B_21 109.5 . . ?
H16A_21 C16_21 H16C_21 109.5 . . ?
H16B_21 C16_21 H16C_21 109.5 . . ?
Si1_21 C17_21 H17_21 105.3 . . ?
C18_21 C17_21 Si1_21 111.9(6) . . ?
C18_21 C17_21 H17_21 105.3 . . ?
C19_21 C17_21 Si1_21 115.3(6) . . ?
C19_21 C17_21 H17_21 105.3 . . ?
C19_21 C17_21 C18_21 112.6(7) . . ?
C17_21 C18_21 H18A_21 109.5 . . ?
C17_21 C18_21 H18B_21 109.5 . . ?
C17_21 C18_21 H18C_21 109.5 . . ?
H18A_21 C18_21 H18B_21 109.5 . . ?
H18A_21 C18_21 H18C_21 109.5 . . ?
H18B_21 C18_21 H18C_21 109.5 . . ?
C17_21 C19_21 H19A_21 109.5 . . ?
C17_21 C19_21 H19B_21 109.5 . . ?
C17_21 C19_21 H19C_21 109.5 . . ?
H19A_21 C19_21 H19B_21 109.5 . . ?
H19A_21 C19_21 H19C_21 109.5 . . ?
H19B_21 C19_21 H19C_21 109.5 . . ?
Si2_21 C21_21 H21_21 106.7 . . ?
C22_21 C21_21 Si2_21 112.7(4) . . ?
C22_21 C21_21 H21_21 106.7 . . ?
C23_21 C21_21 Si2_21 114.4(6) . . ?
C23_21 C21_21 H21_21 106.7 . . ?
C23_21 C21_21 C22_21 109.1(7) . . ?
C21_21 C22_21 H22A_21 109.5 . . ?
C21_21 C22_21 H22B_21 109.5 . . ?
C21_21 C22_21 H22C_21 109.5 . . ?
H22A_21 C22_21 H22B_21 109.5 . . ?
H22A_21 C22_21 H22C_21 109.5 . . ?
H22B_21 C22_21 H22C_21 109.5 . . ?
C21_21 C23_21 H23A_21 109.5 . . ?
C21_21 C23_21 H23B_21 109.5 . . ?
C21_21 C23_21 H23C_21 109.5 . . ?
H23A_21 C23_21 H23B_21 109.5 . . ?
H23A_21 C23_21 H23C_21 109.5 . . ?
H23B_21 C23_21 H23C_21 109.5 . . ?
Si2_21 C24_21 H24_21 104.9 . . ?
C25_21 C24_21 Si2_21 114.9(5) . . ?
C25_21 C24_21 H24_21 104.9 . . ?
C26_21 C24_21 Si2_21 117.1(5) . . ?
C26_21 C24_21 H24_21 104.9 . . ?
C26_21 C24_21 C25_21 108.9(7) . . ?
C24_21 C25_21 H25A_21 109.5 . . ?
C24_21 C25_21 H25B_21 109.5 . . ?
C24_21 C25_21 H25C_21 109.5 . . ?
H25A_21 C25_21 H25B_21 109.5 . . ?
H25A_21 C25_21 H25C_21 109.5 . . ?
H25B_21 C25_21 H25C_21 109.5 . . ?
C24_21 C26_21 H26A_21 109.5 . . ?
C24_21 C26_21 H26B_21 109.5 . . ?
C24_21 C26_21 H26C_21 109.5 . . ?
H26A_21 C26_21 H26B_21 109.5 . . ?
H26A_21 C26_21 H26C_21 109.5 . . ?
H26B_21 C26_21 H26C_21 109.5 . . ?
Si2_21 C27_21 H27_21 105.1 . . ?
C28_21 C27_21 Si2_21 113.6(5) . . ?
C28_21 C27_21 H27_21 105.1 . . ?
C29_21 C27_21 Si2_21 115.7(7) . . ?
C29_21 C27_21 H27_21 105.1 . . ?
C29_21 C27_21 C28_21 111.1(7) . . ?
C27_21 C28_21 H28A_21 109.5 . . ?
C27_21 C28_21 H28B_21 109.5 . . ?
C27_21 C28_21 H28C_21 109.5 . . ?
H28A_21 C28_21 H28B_21 109.5 . . ?
H28A_21 C28_21 H28C_21 109.5 . . ?
H28B_21 C28_21 H28C_21 109.5 . . ?
C27_21 C29_21 H29A_21 109.5 . . ?
C27_21 C29_21 H29B_21 109.5 . . ?
C27_21 C29_21 H29C_21 109.5 . . ?
H29A_21 C29_21 H29B_21 109.5 . . ?
H29A_21 C29_21 H29C_21 109.5 . . ?
H29B_21 C29_21 H29C_21 109.5 . . ?
C1_34 Si1_34 C11_34 107.4(3) . . ?
C1_34 Si1_34 C17_34 111.1(3) . . ?
C11_34 Si1_34 C17_34 108.3(4) . . ?
C14_34 Si1_34 C1_34 108.0(4) . . ?
C14_34 Si1_34 C11_34 109.7(4) . . ?
C14_34 Si1_34 C17_34 112.2(4) . . ?
C8_34 Si2_34 C27_34 112.0(3) . . ?
C21_34 Si2_34 C8_34 107.2(3) . . ?
C21_34 Si2_34 C27_34 111.7(4) . . ?
C24_34 Si2_34 C8_34 104.8(3) . . ?
C24_34 Si2_34 C21_34 112.9(5) . . ?
C24_34 Si2_34 C27_34 108.0(4) . . ?
Si1_34 C1_34 Ti4 134.1(3) . . ?
C2_34 C1_34 Ti4 75.5(4) . . ?
C2_34 C1_34 Si1_34 118.6(5) . . ?
C2_34 C1_34 C5_34 104.5(5) . . ?
C5_34 C1_34 Ti4 78.2(4) . . ?
C5_34 C1_34 Si1_34 130.1(5) . . ?
Ti4 C2_34 H2_34 117.0 . . ?
C1_34 C2_34 Ti4 68.8(4) . . ?
C1_34 C2_34 H2_34 124.6 . . ?
C3_34 C2_34 Ti4 81.2(4) . . ?
C3_34 C2_34 C1_34 110.8(6) . . ?
C3_34 C2_34 H2_34 124.6 . . ?
Ti4 C3_34 H3_34 120.0 . . ?
C2_34 C3_34 Ti4 66.4(4) . . ?
C2_34 C3_34 H3_34 125.3 . . ?
C2_34 C3_34 C4_34 109.4(5) . . ?
C4_34 C3_34 Ti4 79.8(3) . . ?
C4_34 C3_34 H3_34 125.3 . . ?
Ti3 C4_34 Ti4 57.75(13) . . ?
C3_34 C4_34 Ti3 119.9(4) . . ?
C3_34 C4_34 Ti4 68.9(3) . . ?
C3_34 C4_34 C5_34 105.7(5) . . ?
C3_34 C4_34 C8_34 143.5(5) . . ?
C5_34 C4_34 Ti3 75.4(3) . . ?
C5_34 C4_34 Ti4 64.3(3) . . ?
C8_34 C4_34 Ti3 69.8(3) . . ?
C8_34 C4_34 Ti4 127.0(4) . . ?
C8_34 C4_34 C5_34 110.9(5) . . ?
Ti4 C5_34 Ti3 60.47(14) . . ?
C1_34 C5_34 Ti3 126.3(4) . . ?
C1_34 C5_34 Ti4 66.0(3) . . ?
C4_34 C5_34 Ti3 70.0(3) . . ?
C4_34 C5_34 Ti4 83.5(3) . . ?
C4_34 C5_34 C1_34 109.3(5) . . ?
C6_34 C5_34 Ti3 69.3(4) . . ?
C6_34 C5_34 Ti4 122.0(5) . . ?
C6_34 C5_34 C1_34 145.2(5) . . ?
C6_34 C5_34 C4_34 105.4(5) . . ?
Ti3 C6_34 H6_34 118.7 . . ?
C5_34 C6_34 Ti3 76.5(4) . . ?
C5_34 C6_34 H6_34 125.9 . . ?
C7_34 C6_34 Ti3 70.8(4) . . ?
C7_34 C6_34 C5_34 108.3(5) . . ?
C7_34 C6_34 H6_34 125.9 . . ?
Ti3 C7_34 H7_34 120.8 . . ?
C6_34 C7_34 Ti3 74.0(4) . . ?
C6_34 C7_34 H7_34 124.5 . . ?
C8_34 C7_34 Ti3 72.3(3) . . ?
C8_34 C7_34 C6_34 111.0(6) . . ?
C8_34 C7_34 H7_34 124.5 . . ?
Si2_34 C8_34 Ti3 127.5(3) . . ?
C4_34 C8_34 Ti3 74.6(3) . . ?
C4_34 C8_34 Si2_34 130.0(4) . . ?
C7_34 C8_34 Ti3 72.4(3) . . ?
C7_34 C8_34 Si2_34 124.3(4) . . ?
C7_34 C8_34 C4_34 104.3(5) . . ?
Si1_34 C11_34 H11_34 104.9 . . ?
C12_34 C11_34 Si1_34 113.3(6) . . ?
C12_34 C11_34 H11_34 104.9 . . ?
C12_34 C11_34 C13_34 109.7(7) . . ?
C13_34 C11_34 Si1_34 117.9(6) . . ?
C13_34 C11_34 H11_34 104.9 . . ?
C11_34 C12_34 H12A_34 109.5 . . ?
C11_34 C12_34 H12B_34 109.5 . . ?
C11_34 C12_34 H12C_34 109.5 . . ?
H12A_34 C12_34 H12B_34 109.5 . . ?
H12A_34 C12_34 H12C_34 109.5 . . ?
H12B_34 C12_34 H12C_34 109.5 . . ?
C11_34 C13_34 H13A_34 109.5 . . ?
C11_34 C13_34 H13B_34 109.5 . . ?
C11_34 C13_34 H13C_34 109.5 . . ?
H13A_34 C13_34 H13B_34 109.5 . . ?
H13A_34 C13_34 H13C_34 109.5 . . ?
H13B_34 C13_34 H13C_34 109.5 . . ?
Si1_34 C14_34 H14_34 102.7 . . ?
C15_34 C14_34 Si1_34 117.2(6) . . ?
C15_34 C14_34 H14_34 102.7 . . ?
C16_34 C14_34 Si1_34 117.3(7) . . ?
C16_34 C14_34 H14_34 102.7 . . ?
C16_34 C14_34 C15_34 111.4(7) . . ?
C14_34 C15_34 H15A_34 109.5 . . ?
C14_34 C15_34 H15B_34 109.5 . . ?
C14_34 C15_34 H15C_34 109.5 . . ?
H15A_34 C15_34 H15B_34 109.5 . . ?
H15A_34 C15_34 H15C_34 109.5 . . ?
H15B_34 C15_34 H15C_34 109.5 . . ?
C14_34 C16_34 H16A_34 109.5 . . ?
C14_34 C16_34 H16B_34 109.5 . . ?
C14_34 C16_34 H16C_34 109.5 . . ?
H16A_34 C16_34 H16B_34 109.5 . . ?
H16A_34 C16_34 H16C_34 109.5 . . ?
H16B_34 C16_34 H16C_34 109.5 . . ?
Si1_34 C17_34 H17_34 105.0 . . ?
C18_34 C17_34 Si1_34 111.6(6) . . ?
C18_34 C17_34 H17_34 105.0 . . ?
C19_34 C17_34 Si1_34 116.7(5) . . ?
C19_34 C17_34 H17_34 105.0 . . ?
C19_34 C17_34 C18_34 112.3(8) . . ?
C17_34 C18_34 H18A_34 109.5 . . ?
C17_34 C18_34 H18B_34 109.5 . . ?
C17_34 C18_34 H18C_34 109.5 . . ?
H18A_34 C18_34 H18B_34 109.5 . . ?
H18A_34 C18_34 H18C_34 109.5 . . ?
H18B_34 C18_34 H18C_34 109.5 . . ?
C17_34 C19_34 H19A_34 109.5 . . ?
C17_34 C19_34 H19B_34 109.5 . . ?
C17_34 C19_34 H19C_34 109.5 . . ?
H19A_34 C19_34 H19B_34 109.5 . . ?
H19A_34 C19_34 H19C_34 109.5 . . ?
H19B_34 C19_34 H19C_34 109.5 . . ?
Si2_34 C21_34 H21_34 98.8 . . ?
C22_34 C21_34 Si2_34 118.6(7) . . ?
C22_34 C21_34 H21_34 98.8 . . ?
C23_34 C21_34 Si2_34 117.7(8) . . ?
C23_34 C21_34 H21_34 98.8 . . ?
C23_34 C21_34 C22_34 116.8(8) . . ?
C21_34 C22_34 H22A_34 109.4 . . ?
C21_34 C22_34 H22B_34 109.4 . . ?
C21_34 C22_34 H22C_34 109.6 . . ?
H22A_34 C22_34 H22B_34 109.5 . . ?
H22A_34 C22_34 H22C_34 109.5 . . ?
H22B_34 C22_34 H22C_34 109.5 . . ?
C21_34 C23_34 H23A_34 109.5 . . ?
C21_34 C23_34 H23B_34 109.5 . . ?
C21_34 C23_34 H23C_34 109.5 . . ?
H23A_34 C23_34 H23B_34 109.5 . . ?
H23A_34 C23_34 H23C_34 109.5 . . ?
H23B_34 C23_34 H23C_34 109.5 . . ?
Si2_34 C24_34 H24_34 104.5 . . ?
C25_34 C24_34 Si2_34 116.4(6) . . ?
C25_34 C24_34 H24_34 104.5 . . ?
C26_34 C24_34 Si2_34 116.1(8) . . ?
C26_34 C24_34 H24_34 104.5 . . ?
C26_34 C24_34 C25_34 109.3(7) . . ?
C24_34 C25_34 H25A_34 109.5 . . ?
C24_34 C25_34 H25B_34 109.5 . . ?
C24_34 C25_34 H25C_34 109.5 . . ?
H25A_34 C25_34 H25B_34 109.5 . . ?
H25A_34 C25_34 H25C_34 109.5 . . ?
H25B_34 C25_34 H25C_34 109.5 . . ?
C24_34 C26_34 H26A_34 109.5 . . ?
C24_34 C26_34 H26B_34 109.5 . . ?
C24_34 C26_34 H26C_34 109.5 . . ?
H26A_34 C26_34 H26B_34 109.5 . . ?
H26A_34 C26_34 H26C_34 109.5 . . ?
H26B_34 C26_34 H26C_34 109.5 . . ?
Si2_34 C27_34 H27_34 106.8 . . ?
C28_34 C27_34 Si2_34 112.8(5) . . ?
C28_34 C27_34 H27_34 106.8 . . ?
C28_34 C27_34 C29_34 108.7(6) . . ?
C29_34 C27_34 Si2_34 114.5(5) . . ?
C29_34 C27_34 H27_34 106.8 . . ?
C27_34 C28_34 H28A_34 109.5 . . ?
C27_34 C28_34 H28B_34 109.5 . . ?
C27_34 C28_34 H28C_34 109.5 . . ?
H28A_34 C28_34 H28B_34 109.5 . . ?
H28A_34 C28_34 H28C_34 109.5 . . ?
H28B_34 C28_34 H28C_34 109.5 . . ?
C27_34 C29_34 H29A_34 109.5 . . ?
C27_34 C29_34 H29B_34 109.5 . . ?
C27_34 C29_34 H29C_34 109.5 . . ?
H29A_34 C29_34 H29B_34 109.5 . . ?
H29A_34 C29_34 H29C_34 109.5 . . ?
H29B_34 C29_34 H29C_34 109.5 . . ?
C1_1 O1_1 Ti1 88.0(11) . . ?
C2_1 O2_1 Ti3 84.2(11) . . ?
C6_1 O3_1 Ti4 115.7(11) . . ?
C6_1 O6_1 C5_1 119.6(8) . . ?
Ti1 C1_1 Ti2 62.8(4) . . ?
O1_1 C1_1 Ti1 58.4(10) . . ?
O1_1 C1_1 Ti2 121.1(12) . . ?
O1_1 C1_1 C9_1 125.0(16) . . ?
C9_1 C1_1 Ti1 175.8(19) . . ?
C9_1 C1_1 Ti2 113.7(11) . . ?
Ti3 C2_1 Ti4 67.9(5) . . ?
O2_1 C2_1 Ti3 60.9(10) . . ?
O2_1 C2_1 Ti4 128.7(12) . . ?
O2_1 C2_1 C7_1 120.8(14) . . ?
C7_1 C2_1 Ti3 178.0(14) . . ?
C7_1 C2_1 Ti4 110.4(10) . . ?
C4_1 C3_1 Ti2 107.6(12) . . ?
C5_1 C3_1 Ti2 114.9(13) . . ?
C5_1 C3_1 C4_1 128.9(18) . . ?
O4_1 C4_1 C3_1 172.4(17) . . ?
C3_1 C5_1 O6_1 114.7(13) . . ?
C3_1 C5_1 C9_1 124.2(14) . . ?
C9_1 C5_1 O6_1 120.3(13) . . ?
O3_1 C6_1 O6_1 113.8(13) . . ?
O3_1 C6_1 C7_1 124.3(14) . . ?
O6_1 C6_1 C7_1 121.4(12) . . ?
C6_1 C7_1 C2_1 112.9(13) . . ?
C6_1 C7_1 C8_1 122.9(13) . . ?
C8_1 C7_1 C2_1 124.1(13) . . ?
O5_1 C8_1 C7_1 124.4(16) . . ?
O5_1 C8_1 C9_1 122.8(15) . . ?
C7_1 C8_1 C9_1 112.9(8) . . ?
C1_1 C9_1 C5_1 115.4(13) . . ?
C1_1 C9_1 C8_1 124.7(12) . . ?
C5_1 C9_1 C8_1 118.9(13) . . ?
C1_2 O2_2 Ti3 81.3(9) . . ?
C7_2 O3_2 C3_2 119.3(8) . . ?
C7_2 O5_2 Ti2 119.2(11) . . ?
C9_2 O6_2 Ti1 73.9(12) . . ?
Ti3 C1_2 Ti4 62.3(4) . . ?
O2_2 C1_2 Ti3 65.6(9) . . ?
O2_2 C1_2 Ti4 127.9(10) . . ?
O2_2 C1_2 C2_2 122.5(13) . . ?
C2_2 C1_2 Ti3 169.5(12) . . ?
C2_2 C1_2 Ti4 109.3(10) . . ?
C1_2 C2_2 C4_2 124.0(13) . . ?
C3_2 C2_2 C1_2 115.9(13) . . ?
C3_2 C2_2 C4_2 119.6(13) . . ?
C2_2 C3_2 O3_2 121.4(12) . . ?
C5_2 C3_2 O3_2 114.9(14) . . ?
C5_2 C3_2 C2_2 123.7(14) . . ?
O4_2 C4_2 C2_2 122.5(16) . . ?
O4_2 C4_2 C6_2 124.4(17) . . ?
C6_2 C4_2 C2_2 113.0(8) . . ?
C3_2 C5_2 Ti4 118.1(14) . . ?
C3_2 C5_2 C8_2 123.8(19) . . ?
C8_2 C5_2 Ti4 117.0(15) . . ?
C4_2 C6_2 C9_2 123.1(13) . . ?
C7_2 C6_2 C4_2 123.5(13) . . ?
C7_2 C6_2 C9_2 113.2(14) . . ?
O3_2 C7_2 C6_2 121.2(13) . . ?
O5_2 C7_2 O3_2 115.1(13) . . ?
O5_2 C7_2 C6_2 123.8(13) . . ?
O1_2 C8_2 C5_2 172(3) . . ?
Ti1 C9_2 Ti2 65.0(5) . . ?
O6_2 C9_2 Ti1 70.8(11) . . ?
O6_2 C9_2 Ti2 135.6(14) . . ?
O6_2 C9_2 C6_2 116.3(16) . . ?
C6_2 C9_2 Ti1 171.4(19) . . ?
C6_2 C9_2 Ti2 108.1(11) . . ?
C1_12 Si1_12 C11_12 102.8(3) . . ?
C1_12 Si1_12 C17_12 106.2(3) . . ?
C11_12 Si1_12 C17_12 110.2(4) . . ?
C14_12 Si1_12 C1_12 113.0(3) . . ?
C14_12 Si1_12 C11_12 110.3(3) . . ?
C14_12 Si1_12 C17_12 113.7(4) . . ?
C8_12 Si2_12 C21_12 113.6(3) . . ?
C8_12 Si2_12 C24_12 101.6(3) . . ?
C24_12 Si2_12 C21_12 107.4(3) . . ?
C27_12 Si2_12 C8_12 113.2(3) . . ?
C27_12 Si2_12 C21_12 108.8(3) . . ?
C27_12 Si2_12 C24_12 112.1(3) . . ?
Si1_12 C1_12 Ti2 141.9(3) . . ?
C2_12 C1_12 Ti2 70.0(3) . . ?
C2_12 C1_12 Si1_12 122.4(4) . . ?
C2_12 C1_12 C5_12 104.0(4) . . ?
C5_12 C1_12 Ti2 76.3(3) . . ?
C5_12 C1_12 Si1_12 125.9(4) . . ?
Ti2 C2_12 H2_12 118.3 . . ?
C1_12 C2_12 Ti2 75.2(3) . . ?
C1_12 C2_12 H2_12 124.2 . . ?
C3_12 C2_12 Ti2 73.9(3) . . ?
C3_12 C2_12 C1_12 111.7(5) . . ?
C3_12 C2_12 H2_12 124.2 . . ?
Ti2 C3_12 H3_12 114.3 . . ?
C2_12 C3_12 Ti2 71.8(3) . . ?
C2_12 C3_12 H3_12 126.2 . . ?
C2_12 C3_12 C4_12 107.6(5) . . ?
C4_12 C3_12 Ti2 80.0(3) . . ?
C4_12 C3_12 H3_12 126.2 . . ?
Ti1 C4_12 Ti2 59.94(11) . . ?
C3_12 C4_12 Ti1 121.9(4) . . ?
C3_12 C4_12 Ti2 66.5(3) . . ?
C3_12 C4_12 C5_12 106.3(4) . . ?
C3_12 C4_12 C8_12 143.7(5) . . ?
C5_12 C4_12 Ti1 77.3(3) . . ?
C5_12 C4_12 Ti2 71.6(3) . . ?
C5_12 C4_12 C8_12 109.8(4) . . ?
C8_12 C4_12 Ti1 70.0(3) . . ?
C8_12 C4_12 Ti2 128.4(3) . . ?
Ti1 C5_12 Ti2 59.13(12) . . ?
C1_12 C5_12 Ti1 127.6(4) . . ?
C1_12 C5_12 Ti2 69.7(3) . . ?
C4_12 C5_12 Ti1 68.2(3) . . ?
C4_12 C5_12 Ti2 75.3(3) . . ?
C4_12 C5_12 C1_12 109.9(4) . . ?
C6_12 C5_12 Ti1 71.1(3) . . ?
C6_12 C5_12 Ti2 125.2(4) . . ?
C6_12 C5_12 C1_12 142.4(5) . . ?
C6_12 C5_12 C4_12 107.4(4) . . ?
Ti1 C6_12 H6_12 120.9 . . ?
C5_12 C6_12 Ti1 75.1(3) . . ?
C5_12 C6_12 H6_12 126.4 . . ?
C7_12 C6_12 Ti1 69.3(3) . . ?
C7_12 C6_12 C5_12 107.1(4) . . ?
C7_12 C6_12 H6_12 126.4 . . ?
Ti1 C7_12 H7_12 120.2 . . ?
C6_12 C7_12 Ti1 76.3(3) . . ?
C6_12 C7_12 H7_12 124.0 . . ?
C6_12 C7_12 C8_12 112.0(5) . . ?
C8_12 C7_12 Ti1 71.0(3) . . ?
C8_12 C7_12 H7_12 124.0 . . ?
Si2_12 C8_12 Ti1 143.0(3) . . ?
C4_12 C8_12 Ti1 73.7(3) . . ?
C4_12 C8_12 Si2_12 129.9(4) . . ?
C7_12 C8_12 Ti1 73.0(3) . . ?
C7_12 C8_12 Si2_12 117.6(4) . . ?
C7_12 C8_12 C4_12 103.5(4) . . ?
Si1_12 C11_12 H11_12 105.4 . . ?
C12_12 C11_12 Si1_12 112.0(5) . . ?
C12_12 C11_12 H11_12 105.4 . . ?
C13_12 C11_12 Si1_12 117.6(5) . . ?
C13_12 C11_12 H11_12 105.4 . . ?
C13_12 C11_12 C12_12 109.9(5) . . ?
C11_12 C12_12 H12A_12 109.5 . . ?
C11_12 C12_12 H12B_12 109.5 . . ?
C11_12 C12_12 H12C_12 109.5 . . ?
H12A_12 C12_12 H12B_12 109.5 . . ?
H12A_12 C12_12 H12C_12 109.5 . . ?
H12B_12 C12_12 H12C_12 109.5 . . ?
C11_12 C13_12 H13A_12 109.5 . . ?
C11_12 C13_12 H13B_12 109.5 . . ?
C11_12 C13_12 H13C_12 109.5 . . ?
H13A_12 C13_12 H13B_12 109.5 . . ?
H13A_12 C13_12 H13C_12 109.5 . . ?
H13B_12 C13_12 H13C_12 109.5 . . ?
Si1_12 C14_12 H14_12 106.0 . . ?
C15_12 C14_12 Si1_12 116.3(6) . . ?
C15_12 C14_12 H14_12 106.0 . . ?
C16_12 C14_12 Si1_12 112.8(5) . . ?
C16_12 C14_12 H14_12 106.0 . . ?
C16_12 C14_12 C15_12 109.0(7) . . ?
C14_12 C15_12 H15A_12 109.5 . . ?
C14_12 C15_12 H15B_12 109.5 . . ?
C14_12 C15_12 H15C_12 109.5 . . ?
H15A_12 C15_12 H15B_12 109.5 . . ?
H15A_12 C15_12 H15C_12 109.5 . . ?
H15B_12 C15_12 H15C_12 109.5 . . ?
C14_12 C16_12 H16A_12 109.5 . . ?
C14_12 C16_12 H16B_12 109.5 . . ?
C14_12 C16_12 H16C_12 109.5 . . ?
H16A_12 C16_12 H16B_12 109.5 . . ?
H16A_12 C16_12 H16C_12 109.5 . . ?
H16B_12 C16_12 H16C_12 109.5 . . ?
Si1_12 C17_12 H17_12 105.0 . . ?
C18_12 C17_12 Si1_12 115.0(6) . . ?
C18_12 C17_12 H17_12 105.0 . . ?
C18_12 C17_12 C19_12 112.6(8) . . ?
C19_12 C17_12 Si1_12 112.9(8) . . ?
C19_12 C17_12 H17_12 105.0 . . ?
C17_12 C18_12 H18A_12 109.5 . . ?
C17_12 C18_12 H18B_12 109.5 . . ?
C17_12 C18_12 H18C_12 109.5 . . ?
H18A_12 C18_12 H18B_12 109.5 . . ?
H18A_12 C18_12 H18C_12 109.5 . . ?
H18B_12 C18_12 H18C_12 109.5 . . ?
C17_12 C19_12 H19A_12 109.5 . . ?
C17_12 C19_12 H19B_12 109.5 . . ?
C17_12 C19_12 H19C_12 109.5 . . ?
H19A_12 C19_12 H19B_12 109.5 . . ?
H19A_12 C19_12 H19C_12 109.5 . . ?
H19B_12 C19_12 H19C_12 109.5 . . ?
Si2_12 C21_12 H21_12 104.7 . . ?
C22_12 C21_12 Si2_12 114.0(6) . . ?
C22_12 C21_12 H21_12 104.7 . . ?
C22_12 C21_12 C23_12 110.5(6) . . ?
C23_12 C21_12 Si2_12 116.7(6) . . ?
C23_12 C21_12 H21_12 104.7 . . ?
C21_12 C22_12 H22A_12 109.5 . . ?
C21_12 C22_12 H22B_12 109.5 . . ?
C21_12 C22_12 H22C_12 109.5 . . ?
H22A_12 C22_12 H22B_12 109.5 . . ?
H22A_12 C22_12 H22C_12 109.5 . . ?
H22B_12 C22_12 H22C_12 109.5 . . ?
C21_12 C23_12 H23A_12 109.5 . . ?
C21_12 C23_12 H23B_12 109.5 . . ?
C21_12 C23_12 H23C_12 109.5 . . ?
H23A_12 C23_12 H23B_12 109.5 . . ?
H23A_12 C23_12 H23C_12 109.5 . . ?
H23B_12 C23_12 H23C_12 109.5 . . ?
Si2_12 C24_12 H24_12 105.1 . . ?
C25_12 C24_12 Si2_12 115.0(5) . . ?
C25_12 C24_12 H24_12 105.1 . . ?
C26_12 C24_12 Si2_12 115.5(5) . . ?
C26_12 C24_12 H24_12 105.1 . . ?
C26_12 C24_12 C25_12 109.7(6) . . ?
C24_12 C25_12 H25A_12 109.5 . . ?
C24_12 C25_12 H25B_12 109.5 . . ?
C24_12 C25_12 H25C_12 109.5 . . ?
H25A_12 C25_12 H25B_12 109.5 . . ?
H25A_12 C25_12 H25C_12 109.5 . . ?
H25B_12 C25_12 H25C_12 109.5 . . ?
C24_12 C26_12 H26A_12 109.5 . . ?
C24_12 C26_12 H26B_12 109.5 . . ?
C24_12 C26_12 H26C_12 109.5 . . ?
H26A_12 C26_12 H26B_12 109.5 . . ?
H26A_12 C26_12 H26C_12 109.5 . . ?
H26B_12 C26_12 H26C_12 109.5 . . ?
Si2_12 C27_12 H27_12 106.7 . . ?
C28_12 C27_12 Si2_12 114.4(5) . . ?
C28_12 C27_12 H27_12 106.7 . . ?
C28_12 C27_12 C29_12 107.9(6) . . ?
C29_12 C27_12 Si2_12 114.0(6) . . ?
C29_12 C27_12 H27_12 106.7 . . ?
C27_12 C28_12 H28A_12 109.5 . . ?
C27_12 C28_12 H28B_12 109.5 . . ?
C27_12 C28_12 H28C_12 109.5 . . ?
H28A_12 C28_12 H28B_12 109.5 . . ?
H28A_12 C28_12 H28C_12 109.5 . . ?
H28B_12 C28_12 H28C_12 109.5 . . ?
C27_12 C29_12 H29A_12 109.5 . . ?
C27_12 C29_12 H29B_12 109.5 . . ?
C27_12 C29_12 H29C_12 109.5 . . ?
H29A_12 C29_12 H29B_12 109.5 . . ?
H29A_12 C29_12 H29C_12 109.5 . . ?
H29B_12 C29_12 H29C_12 109.5 . . ?
C1_43 Si1_43 C11_43 102.1(3) . . ?
C1_43 Si1_43 C14_43 105.4(3) . . ?
C11_43 Si1_43 C14_43 111.2(3) . . ?
C17_43 Si1_43 C1_43 113.6(3) . . ?
C17_43 Si1_43 C11_43 110.7(3) . . ?
C17_43 Si1_43 C14_43 113.2(3) . . ?
C8_43 Si2_43 C24_43 102.9(3) . . ?
C8_43 Si2_43 C27_43 110.5(3) . . ?
C21_43 Si2_43 C8_43 109.0(3) . . ?
C21_43 Si2_43 C24_43 113.3(4) . . ?
C21_43 Si2_43 C27_43 111.5(4) . . ?
C24_43 Si2_43 C27_43 109.4(4) . . ?
Si1_43 C1_43 Ti4 140.7(3) . . ?
C2_43 C1_43 Ti4 70.8(3) . . ?
C2_43 C1_43 Si1_43 123.0(4) . . ?
C2_43 C1_43 C5_43 104.4(4) . . ?
C5_43 C1_43 Ti4 77.3(3) . . ?
C5_43 C1_43 Si1_43 124.9(4) . . ?
Ti4 C2_43 H2_43 119.4 . . ?
C1_43 C2_43 Ti4 74.8(3) . . ?
C1_43 C2_43 H2_43 124.2 . . ?
C3_43 C2_43 Ti4 73.2(3) . . ?
C3_43 C2_43 C1_43 111.5(5) . . ?
C3_43 C2_43 H2_43 124.2 . . ?
Ti4 C3_43 H3_43 112.7 . . ?
C2_43 C3_43 Ti4 72.2(3) . . ?
C2_43 C3_43 H3_43 126.1 . . ?
C2_43 C3_43 C4_43 107.7(5) . . ?
C4_43 C3_43 Ti4 81.3(3) . . ?
C4_43 C3_43 H3_43 126.1 . . ?
Ti3 C4_43 Ti4 59.90(13) . . ?
C3_43 C4_43 Ti3 121.2(4) . . ?
C3_43 C4_43 Ti4 65.6(3) . . ?
C3_43 C4_43 C5_43 106.0(5) . . ?
C3_43 C4_43 C8_43 145.9(5) . . ?
C5_43 C4_43 Ti3 76.7(3) . . ?
C5_43 C4_43 Ti4 71.5(3) . . ?
C8_43 C4_43 Ti3 70.0(3) . . ?
C8_43 C4_43 Ti4 128.8(4) . . ?
C8_43 C4_43 C5_43 108.0(5) . . ?
Ti3 C5_43 Ti4 59.29(13) . . ?
C1_43 C5_43 Ti3 127.0(4) . . ?
C1_43 C5_43 Ti4 68.8(3) . . ?
C1_43 C5_43 C4_43 109.6(5) . . ?
C4_43 C5_43 Ti3 68.3(3) . . ?
C4_43 C5_43 Ti4 75.4(3) . . ?
C6_43 C5_43 Ti3 70.1(3) . . ?
C6_43 C5_43 Ti4 124.1(4) . . ?
C6_43 C5_43 C1_43 142.8(5) . . ?
C6_43 C5_43 C4_43 107.5(4) . . ?
Ti3 C6_43 H6_43 118.8 . . ?
C5_43 C6_43 Ti3 76.3(3) . . ?
C5_43 C6_43 H6_43 125.9 . . ?
C7_43 C6_43 Ti3 70.8(3) . . ?
C7_43 C6_43 C5_43 108.2(5) . . ?
C7_43 C6_43 H6_43 125.9 . . ?
Ti3 C7_43 H7_43 121.4 . . ?
C6_43 C7_43 Ti3 74.6(3) . . ?
C6_43 C7_43 H7_43 124.7 . . ?
C6_43 C7_43 C8_43 110.6(5) . . ?
C8_43 C7_43 Ti3 70.8(3) . . ?
C8_43 C7_43 H7_43 124.7 . . ?
Si2_43 C8_43 Ti3 140.2(3) . . ?
C4_43 C8_43 Ti3 73.8(3) . . ?
C4_43 C8_43 Si2_43 128.5(4) . . ?
C7_43 C8_43 Ti3 73.4(3) . . ?
C7_43 C8_43 Si2_43 119.5(5) . . ?
C7_43 C8_43 C4_43 105.3(4) . . ?
Si1_43 C11_43 H11_43 105.7 . . ?
C12_43 C11_43 Si1_43 112.2(5) . . ?
C12_43 C11_43 H11_43 105.7 . . ?
C12_43 C11_43 C13_43 110.7(5) . . ?
C13_43 C11_43 Si1_43 115.8(5) . . ?
C13_43 C11_43 H11_43 105.7 . . ?
C11_43 C12_43 H12A_43 109.5 . . ?
C11_43 C12_43 H12B_43 109.5 . . ?
C11_43 C12_43 H12C_43 109.5 . . ?
H12A_43 C12_43 H12B_43 109.5 . . ?
H12A_43 C12_43 H12C_43 109.5 . . ?
H12B_43 C12_43 H12C_43 109.5 . . ?
C11_43 C13_43 H13A_43 109.5 . . ?
C11_43 C13_43 H13B_43 109.5 . . ?
C11_43 C13_43 H13C_43 109.5 . . ?
H13A_43 C13_43 H13B_43 109.5 . . ?
H13A_43 C13_43 H13C_43 109.5 . . ?
H13B_43 C13_43 H13C_43 109.5 . . ?
Si1_43 C14_43 H14_43 105.5 . . ?
C15_43 C14_43 Si1_43 116.6(7) . . ?
C15_43 C14_43 H14_43 105.5 . . ?
C15_43 C14_43 C16_43 110.9(7) . . ?
C16_43 C14_43 Si1_43 111.8(6) . . ?
C16_43 C14_43 H14_43 105.5 . . ?
C14_43 C15_43 H15A_43 109.5 . . ?
C14_43 C15_43 H15B_43 109.5 . . ?
C14_43 C15_43 H15C_43 109.5 . . ?
H15A_43 C15_43 H15B_43 109.5 . . ?
H15A_43 C15_43 H15C_43 109.5 . . ?
H15B_43 C15_43 H15C_43 109.5 . . ?
C14_43 C16_43 H16A_43 109.5 . . ?
C14_43 C16_43 H16B_43 109.5 . . ?
C14_43 C16_43 H16C_43 109.5 . . ?
H16A_43 C16_43 H16B_43 109.5 . . ?
H16A_43 C16_43 H16C_43 109.5 . . ?
H16B_43 C16_43 H16C_43 109.5 . . ?
Si1_43 C17_43 H17_43 105.9 . . ?
C18_43 C17_43 Si1_43 115.2(5) . . ?
C18_43 C17_43 H17_43 105.9 . . ?
C19_43 C17_43 Si1_43 113.4(4) . . ?
C19_43 C17_43 H17_43 105.9 . . ?
C19_43 C17_43 C18_43 109.9(6) . . ?
C17_43 C18_43 H18A_43 109.5 . . ?
C17_43 C18_43 H18B_43 109.5 . . ?
C17_43 C18_43 H18C_43 109.5 . . ?
H18A_43 C18_43 H18B_43 109.5 . . ?
H18A_43 C18_43 H18C_43 109.5 . . ?
H18B_43 C18_43 H18C_43 109.5 . . ?
C17_43 C19_43 H19A_43 109.5 . . ?
C17_43 C19_43 H19B_43 109.5 . . ?
C17_43 C19_43 H19C_43 109.5 . . ?
H19A_43 C19_43 H19B_43 109.5 . . ?
H19A_43 C19_43 H19C_43 109.5 . . ?
H19B_43 C19_43 H19C_43 109.5 . . ?
Si2_43 C21_43 H21_43 103.8 . . ?
C22_43 C21_43 Si2_43 115.6(6) . . ?
C22_43 C21_43 H21_43 103.8 . . ?
C23_43 C21_43 Si2_43 117.4(7) . . ?
C23_43 C21_43 H21_43 103.8 . . ?
C23_43 C21_43 C22_43 110.5(7) . . ?
C21_43 C22_43 H22A_43 109.5 . . ?
C21_43 C22_43 H22B_43 109.5 . . ?
C21_43 C22_43 H22C_43 109.5 . . ?
H22A_43 C22_43 H22B_43 109.5 . . ?
H22A_43 C22_43 H22C_43 109.5 . . ?
H22B_43 C22_43 H22C_43 109.5 . . ?
C21_43 C23_43 H23A_43 109.5 . . ?
C21_43 C23_43 H23B_43 109.5 . . ?
C21_43 C23_43 H23C_43 109.5 . . ?
H23A_43 C23_43 H23B_43 109.5 . . ?
H23A_43 C23_43 H23C_43 109.5 . . ?
H23B_43 C23_43 H23C_43 109.5 . . ?
Si2_43 C24_43 H24_43 105.7 . . ?
C25_43 C24_43 Si2_43 116.1(7) . . ?
C25_43 C24_43 H24_43 105.7 . . ?
C26_43 C24_43 Si2_43 114.8(6) . . ?
C26_43 C24_43 H24_43 105.7 . . ?
C26_43 C24_43 C25_43 108.0(6) . . ?
C24_43 C25_43 H25A_43 109.5 . . ?
C24_43 C25_43 H25B_43 109.5 . . ?
C24_43 C25_43 H25C_43 109.5 . . ?
H25A_43 C25_43 H25B_43 109.5 . . ?
H25A_43 C25_43 H25C_43 109.5 . . ?
H25B_43 C25_43 H25C_43 109.5 . . ?
C24_43 C26_43 H26A_43 109.5 . . ?
C24_43 C26_43 H26B_43 109.5 . . ?
C24_43 C26_43 H26C_43 109.5 . . ?
H26A_43 C26_43 H26B_43 109.5 . . ?
H26A_43 C26_43 H26C_43 109.5 . . ?
H26B_43 C26_43 H26C_43 109.5 . . ?
Si2_43 C27_43 H27_43 107.0 . . ?
C28_43 C27_43 Si2_43 113.1(5) . . ?
C28_43 C27_43 H27_43 107.0 . . ?
C29_43 C27_43 Si2_43 115.2(6) . . ?
C29_43 C27_43 H27_43 107.0 . . ?
C29_43 C27_43 C28_43 107.2(8) . . ?
C27_43 C28_43 H28A_43 109.5 . . ?
C27_43 C28_43 H28B_43 109.5 . . ?
C27_43 C28_43 H28C_43 109.5 . . ?
H28A_43 C28_43 H28B_43 109.5 . . ?
H28A_43 C28_43 H28C_43 109.5 . . ?
H28B_43 C28_43 H28C_43 109.5 . . ?
C27_43 C29_43 H29A_43 109.5 . . ?
C27_43 C29_43 H29B_43 109.5 . . ?
C27_43 C29_43 H29C_43 109.5 . . ?
H29A_43 C29_43 H29B_43 109.5 . . ?
H29A_43 C29_43 H29C_43 109.5 . . ?
H29B_43 C29_43 H29C_43 109.5 . . ?

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
Ti1 C4_21 C5_21 Ti2 -61.84(11) . . . . ?
Ti1 C4_21 C5_21 C1_21 -123.7(4) . . . . ?
Ti1 C4_21 C5_21 C6_21 61.5(4) . . . . ?
Ti1 C4_21 C8_21 Si2_21 127.0(5) . . . . ?
Ti1 C4_21 C8_21 C7_21 -66.4(4) . . . . ?
Ti1 C5_21 C6_21 C7_21 64.9(4) . . . . ?
Ti1 C6_21 C7_21 C8_21 63.3(4) . . . . ?
Ti1 C7_21 C8_21 Si2_21 -124.6(4) . . . . ?
Ti1 C7_21 C8_21 C4_21 67.9(3) . . . . ?
Ti1 O1_1 C1_1 Ti2 2.5(19) . . . . ?
Ti1 O1_1 C1_1 C9_1 177(3) . . . . ?
Ti1 O6_2 C9_2 Ti2 -6(3) . . . . ?
Ti1 O6_2 C9_2 C6_2 175(3) . . . . ?
Ti1 C4_12 C5_12 Ti2 -62.21(10) . . . . ?
Ti1 C4_12 C5_12 C1_12 -123.7(4) . . . . ?
Ti1 C4_12 C5_12 C6_12 60.6(4) . . . . ?
Ti1 C4_12 C8_12 Si2_12 147.2(5) . . . . ?
Ti1 C4_12 C8_12 C7_12 -67.4(3) . . . . ?
Ti1 C5_12 C6_12 C7_12 62.3(4) . . . . ?
Ti1 C6_12 C7_12 C8_12 62.6(4) . . . . ?
Ti1 C7_12 C8_12 Si2_12 -141.5(4) . . . . ?
Ti1 C7_12 C8_12 C4_12 67.9(3) . . . . ?
Ti2 C1_21 C2_21 C3_21 -68.3(5) . . . . ?
Ti2 C1_21 C5_21 Ti1 -11.5(4) . . . . ?
Ti2 C1_21 C5_21 C4_21 70.5(4) . . . . ?
Ti2 C1_21 C5_21 C6_21 -117.4(8) . . . . ?
Ti2 C2_21 C3_21 C4_21 -70.7(4) . . . . ?
Ti2 C3_21 C4_21 Ti1 25.5(3) . . . . ?
Ti2 C3_21 C4_21 C5_21 -54.9(4) . . . . ?
Ti2 C3_21 C4_21 C8_21 124.8(8) . . . . ?
Ti2 C4_21 C5_21 Ti1 61.84(11) . . . . ?
Ti2 C4_21 C5_21 C1_21 -61.9(4) . . . . ?
Ti2 C4_21 C5_21 C6_21 123.3(4) . . . . ?
Ti2 C4_21 C8_21 Ti1 -9.3(3) . . . . ?
Ti2 C4_21 C8_21 Si2_21 117.7(4) . . . . ?
Ti2 C4_21 C8_21 C7_21 -75.7(5) . . . . ?
Ti2 C5_21 C6_21 Ti1 28.9(3) . . . . ?
Ti2 C5_21 C6_21 C7_21 93.8(5) . . . . ?
Ti2 C1_1 C9_1 C5_1 -8(3) . . . . ?
Ti2 C1_1 C9_1 C8_1 161.1(19) . . . . ?
Ti2 C3_1 C5_1 O6_1 178.4(17) . . . . ?
Ti2 C3_1 C5_1 C9_1 8(3) . . . . ?
Ti2 O5_2 C7_2 O3_2 173.1(17) . . . . ?
Ti2 O5_2 C7_2 C6_2 -8(4) . . . . ?
Ti2 C1_12 C2_12 C3_12 -65.5(4) . . . . ?
Ti2 C1_12 C5_12 Ti1 -12.3(3) . . . . ?
Ti2 C1_12 C5_12 C4_12 65.0(4) . . . . ?
Ti2 C1_12 C5_12 C6_12 -121.7(7) . . . . ?
Ti2 C2_12 C3_12 C4_12 -72.8(4) . . . . ?
Ti2 C3_12 C4_12 Ti1 24.0(3) . . . . ?
Ti2 C3_12 C4_12 C5_12 -61.0(4) . . . . ?
Ti2 C3_12 C4_12 C8_12 123.6(8) . . . . ?
Ti2 C4_12 C5_12 Ti1 62.21(10) . . . . ?
Ti2 C4_12 C5_12 C1_12 -61.5(4) . . . . ?
Ti2 C4_12 C5_12 C6_12 122.8(4) . . . . ?
Ti2 C4_12 C8_12 Ti1 -14.2(3) . . . . ?
Ti2 C4_12 C8_12 Si2_12 133.0(4) . . . . ?
Ti2 C4_12 C8_12 C7_12 -81.6(5) . . . . ?
Ti2 C5_12 C6_12 Ti1 25.2(3) . . . . ?
Ti2 C5_12 C6_12 C7_12 87.5(5) . . . . ?
Ti3 C4_34 C5_34 Ti4 -60.88(14) . . . . ?
Ti3 C4_34 C5_34 C1_34 -122.7(5) . . . . ?
Ti3 C4_34 C5_34 C6_34 60.6(4) . . . . ?
Ti3 C4_34 C8_34 Si2_34 126.4(5) . . . . ?
Ti3 C4_34 C8_34 C7_34 -66.8(4) . . . . ?
Ti3 C5_34 C6_34 C7_34 64.2(5) . . . . ?
Ti3 C6_34 C7_34 C8_34 63.3(5) . . . . ?
Ti3 C7_34 C8_34 Si2_34 -123.8(5) . . . . ?
Ti3 C7_34 C8_34 C4_34 68.4(4) . . . . ?
Ti3 O2_1 C2_1 Ti4 -2.7(16) . . . . ?
Ti3 O2_1 C2_1 C7_1 -178.9(19) . . . . ?
Ti3 O2_2 C1_2 Ti4 -1.4(14) . . . . ?
Ti3 O2_2 C1_2 C2_2 172(2) . . . . ?
Ti3 C1_2 C2_2 C3_2 -49(10) . . . . ?
Ti3 C1_2 C2_2 C4_2 124(8) . . . . ?
Ti3 C4_43 C5_43 Ti4 -62.35(11) . . . . ?
Ti3 C4_43 C5_43 C1_43 -123.0(4) . . . . ?
Ti3 C4_43 C5_43 C6_43 59.3(4) . . . . ?
Ti3 C4_43 C8_43 Si2_43 142.3(6) . . . . ?
Ti3 C4_43 C8_43 C7_43 -67.1(4) . . . . ?
Ti3 C5_43 C6_43 C7_43 64.2(4) . . . . ?
Ti3 C6_43 C7_43 C8_43 62.1(4) . . . . ?
Ti3 C7_43 C8_43 Si2_43 -138.8(4) . . . . ?
Ti3 C7_43 C8_43 C4_43 67.4(4) . . . . ?
Ti4 C1_34 C2_34 C3_34 -71.1(5) . . . . ?
Ti4 C1_34 C5_34 Ti3 -5.5(4) . . . . ?
Ti4 C1_34 C5_34 C4_34 73.4(4) . . . . ?
Ti4 C1_34 C5_34 C6_34 -112.1(10) . . . . ?
Ti4 C2_34 C3_34 C4_34 -69.0(5) . . . . ?
Ti4 C3_34 C4_34 Ti3 28.2(3) . . . . ?
Ti4 C3_34 C4_34 C5_34 -53.7(4) . . . . ?
Ti4 C3_34 C4_34 C8_34 124.3(9) . . . . ?
Ti4 C4_34 C5_34 Ti3 60.88(14) . . . . ?
Ti4 C4_34 C5_34 C1_34 -61.8(4) . . . . ?
Ti4 C4_34 C5_34 C6_34 121.5(5) . . . . ?
Ti4 C4_34 C8_34 Ti3 -8.2(3) . . . . ?
Ti4 C4_34 C8_34 Si2_34 118.2(5) . . . . ?
Ti4 C4_34 C8_34 C7_34 -74.9(6) . . . . ?
Ti4 C5_34 C6_34 Ti3 30.9(3) . . . . ?
Ti4 C5_34 C6_34 C7_34 95.1(6) . . . . ?
Ti4 O3_1 C6_1 O6_1 174.6(18) . . . . ?
Ti4 O3_1 C6_1 C7_1 3(3) . . . . ?
Ti4 C2_1 C7_1 C6_1 -5(2) . . . . ?
Ti4 C2_1 C7_1 C8_1 171(2) . . . . ?
Ti4 C1_2 C2_2 C3_2 -12(2) . . . . ?
Ti4 C1_2 C2_2 C4_2 160(2) . . . . ?
Ti4 C1_43 C2_43 C3_43 -64.6(5) . . . . ?
Ti4 C1_43 C5_43 Ti3 -12.3(3) . . . . ?
Ti4 C1_43 C5_43 C4_43 64.8(4) . . . . ?
Ti4 C1_43 C5_43 C6_43 -118.9(8) . . . . ?
Ti4 C2_43 C3_43 C4_43 -74.4(4) . . . . ?
Ti4 C3_43 C4_43 Ti3 23.4(3) . . . . ?
Ti4 C3_43 C4_43 C5_43 -60.5(4) . . . . ?
Ti4 C3_43 C4_43 C8_43 123.8(10) . . . . ?
Ti4 C4_43 C5_43 Ti3 62.35(11) . . . . ?
Ti4 C4_43 C5_43 C1_43 -60.7(4) . . . . ?
Ti4 C4_43 C5_43 C6_43 121.7(4) . . . . ?
Ti4 C4_43 C8_43 Ti3 -12.5(4) . . . . ?
Ti4 C4_43 C8_43 Si2_43 129.8(4) . . . . ?
Ti4 C4_43 C8_43 C7_43 -79.6(6) . . . . ?
Ti4 C5_43 C6_43 Ti3 25.7(3) . . . . ?
Ti4 C5_43 C6_43 C7_43 89.9(5) . . . . ?
Si1_21 C1_21 C2_21 Ti2 -140.0(4) . . . . ?
Si1_21 C1_21 C2_21 C3_21 151.7(5) . . . . ?
Si1_21 C1_21 C5_21 Ti1 134.5(4) . . . . ?
Si1_21 C1_21 C5_21 Ti2 146.0(5) . . . . ?
Si1_21 C1_21 C5_21 C4_21 -143.5(5) . . . . ?
Si1_21 C1_21 C5_21 C6_21 28.6(11) . . . . ?
C1_21 Si1_21 C17_21 C18_21 -172.7(6) . . . . ?
C1_21 Si1_21 C17_21 C19_21 56.8(7) . . . . ?
C1_21 C2_21 C3_21 Ti2 63.4(4) . . . . ?
C1_21 C2_21 C3_21 C4_21 -7.3(7) . . . . ?
C1_21 C5_21 C6_21 Ti1 125.6(8) . . . . ?
C1_21 C5_21 C6_21 C7_21 -169.5(7) . . . . ?
C2_21 C1_21 C5_21 Ti1 -80.6(5) . . . . ?
C2_21 C1_21 C5_21 Ti2 -69.1(4) . . . . ?
C2_21 C1_21 C5_21 C4_21 1.5(6) . . . . ?
C2_21 C1_21 C5_21 C6_21 173.5(7) . . . . ?
C2_21 C3_21 C4_21 Ti1 88.0(5) . . . . ?
C2_21 C3_21 C4_21 Ti2 62.5(4) . . . . ?
C2_21 C3_21 C4_21 C5_21 7.7(6) . . . . ?
C2_21 C3_21 C4_21 C8_21 -172.7(7) . . . . ?
C3_21 C4_21 C5_21 Ti1 118.0(4) . . . . ?
C3_21 C4_21 C5_21 Ti2 56.2(4) . . . . ?
C3_21 C4_21 C5_21 C1_21 -5.7(6) . . . . ?
C3_21 C4_21 C5_21 C6_21 179.5(5) . . . . ?
C3_21 C4_21 C8_21 Ti1 -115.4(8) . . . . ?
C3_21 C4_21 C8_21 Si2_21 11.6(11) . . . . ?
C3_21 C4_21 C8_21 C7_21 178.2(8) . . . . ?
C4_21 C5_21 C6_21 Ti1 -62.1(4) . . . . ?
C4_21 C5_21 C6_21 C7_21 2.7(6) . . . . ?
C5_21 C1_21 C2_21 Ti2 71.8(4) . . . . ?
C5_21 C1_21 C2_21 C3_21 3.5(7) . . . . ?
C5_21 C4_21 C8_21 Ti1 64.2(4) . . . . ?
C5_21 C4_21 C8_21 Si2_21 -168.8(4) . . . . ?
C5_21 C4_21 C8_21 C7_21 -2.2(6) . . . . ?
C5_21 C6_21 C7_21 Ti1 -67.6(4) . . . . ?
C5_21 C6_21 C7_21 C8_21 -4.3(7) . . . . ?
C6_21 C7_21 C8_21 Ti1 -63.9(4) . . . . ?
C6_21 C7_21 C8_21 Si2_21 171.5(4) . . . . ?
C6_21 C7_21 C8_21 C4_21 4.0(6) . . . . ?
C8_21 Si2_21 C21_21 C22_21 -38.4(6) . . . . ?
C8_21 Si2_21 C21_21 C23_21 -163.9(6) . . . . ?
C8_21 Si2_21 C24_21 C25_21 -162.6(8) . . . . ?
C8_21 Si2_21 C24_21 C26_21 -33.0(6) . . . . ?
C8_21 Si2_21 C27_21 C28_21 69.0(6) . . . . ?
C8_21 Si2_21 C27_21 C29_21 -160.6(6) . . . . ?
C8_21 C4_21 C5_21 Ti1 -61.8(4) . . . . ?
C8_21 C4_21 C5_21 Ti2 -123.6(4) . . . . ?
C8_21 C4_21 C5_21 C1_21 174.5(5) . . . . ?
C8_21 C4_21 C5_21 C6_21 -0.3(6) . . . . ?
C11_21 Si1_21 C1_21 Ti2 174.7(5) . . . . ?
C11_21 Si1_21 C1_21 C2_21 -84.3(5) . . . . ?
C11_21 Si1_21 C1_21 C5_21 55.2(6) . . . . ?
C11_21 Si1_21 C17_21 C18_21 -58.7(8) . . . . ?
C11_21 Si1_21 C17_21 C19_21 170.9(6) . . . . ?
C14_21 Si1_21 C1_21 Ti2 57.6(6) . . . . ?
C14_21 Si1_21 C1_21 C2_21 158.6(5) . . . . ?
C14_21 Si1_21 C1_21 C5_21 -61.9(6) . . . . ?
C14_21 Si1_21 C17_21 C18_21 59.6(8) . . . . ?
C14_21 Si1_21 C17_21 C19_21 -70.9(7) . . . . ?
C17_21 Si1_21 C1_21 Ti2 -69.0(6) . . . . ?
C17_21 Si1_21 C1_21 C2_21 32.0(6) . . . . ?
C17_21 Si1_21 C1_21 C5_21 171.4(5) . . . . ?
C21_21 Si2_21 C8_21 Ti1 -22.6(4) . . . . ?
C21_21 Si2_21 C8_21 C4_21 -124.5(5) . . . . ?
C21_21 Si2_21 C8_21 C7_21 71.3(5) . . . . ?
C21_21 Si2_21 C24_21 C25_21 78.0(8) . . . . ?
C21_21 Si2_21 C24_21 C26_21 -152.3(6) . . . . ?
C21_21 Si2_21 C27_21 C28_21 -169.0(6) . . . . ?
C21_21 Si2_21 C27_21 C29_21 -38.7(7) . . . . ?
C24_21 Si2_21 C8_21 Ti1 -141.0(4) . . . . ?
C24_21 Si2_21 C8_21 C4_21 117.2(5) . . . . ?
C24_21 Si2_21 C8_21 C7_21 -47.0(6) . . . . ?
C24_21 Si2_21 C21_21 C22_21 75.8(6) . . . . ?
C24_21 Si2_21 C21_21 C23_21 -49.6(7) . . . . ?
C24_21 Si2_21 C27_21 C28_21 -43.8(7) . . . . ?
C24_21 Si2_21 C27_21 C29_21 86.5(7) . . . . ?
C27_21 Si2_21 C8_21 Ti1 99.5(4) . . . . ?
C27_21 Si2_21 C8_21 C4_21 -2.4(6) . . . . ?
C27_21 Si2_21 C8_21 C7_21 -166.6(5) . . . . ?
C27_21 Si2_21 C21_21 C22_21 -157.2(5) . . . . ?
C27_21 Si2_21 C21_21 C23_21 77.4(7) . . . . ?
C27_21 Si2_21 C24_21 C25_21 -48.1(9) . . . . ?
C27_21 Si2_21 C24_21 C26_21 81.5(7) . . . . ?
Si1_34 C1_34 C2_34 Ti4 -132.6(5) . . . . ?
Si1_34 C1_34 C2_34 C3_34 156.2(5) . . . . ?
Si1_34 C1_34 C5_34 Ti3 133.4(5) . . . . ?
Si1_34 C1_34 C5_34 Ti4 138.8(7) . . . . ?
Si1_34 C1_34 C5_34 C4_34 -147.8(6) . . . . ?
Si1_34 C1_34 C5_34 C6_34 26.7(14) . . . . ?
C1_34 Si1_34 C14_34 C15_34 71.8(8) . . . . ?
C1_34 Si1_34 C14_34 C16_34 -151.6(8) . . . . ?
C1_34 C2_34 C3_34 Ti4 63.2(5) . . . . ?
C1_34 C2_34 C3_34 C4_34 -5.7(8) . . . . ?
C1_34 C5_34 C6_34 Ti3 124.4(10) . . . . ?
C1_34 C5_34 C6_34 C7_34 -171.4(9) . . . . ?
C2_34 C1_34 C5_34 Ti3 -76.9(7) . . . . ?
C2_34 C1_34 C5_34 Ti4 -71.5(4) . . . . ?
C2_34 C1_34 C5_34 C4_34 1.9(7) . . . . ?
C2_34 C1_34 C5_34 C6_34 176.4(9) . . . . ?
C2_34 C3_34 C4_34 Ti3 88.6(6) . . . . ?
C2_34 C3_34 C4_34 Ti4 60.4(5) . . . . ?
C2_34 C3_34 C4_34 C5_34 6.6(7) . . . . ?
C2_34 C3_34 C4_34 C8_34 -175.4(8) . . . . ?
C3_34 C4_34 C5_34 Ti3 117.5(5) . . . . ?
C3_34 C4_34 C5_34 Ti4 56.6(4) . . . . ?
C3_34 C4_34 C5_34 C1_34 -5.2(7) . . . . ?
C3_34 C4_34 C5_34 C6_34 178.1(5) . . . . ?
C3_34 C4_34 C8_34 Ti3 -113.2(9) . . . . ?
C3_34 C4_34 C8_34 Si2_34 13.2(12) . . . . ?
C3_34 C4_34 C8_34 C7_34 180.0(8) . . . . ?
C4_34 C5_34 C6_34 Ti3 -61.0(4) . . . . ?
C4_34 C5_34 C6_34 C7_34 3.2(7) . . . . ?
C5_34 C1_34 C2_34 Ti4 73.5(4) . . . . ?
C5_34 C1_34 C2_34 C3_34 2.3(8) . . . . ?
C5_34 C4_34 C8_34 Ti3 64.7(4) . . . . ?
C5_34 C4_34 C8_34 Si2_34 -168.9(5) . . . . ?
C5_34 C4_34 C8_34 C7_34 -2.1(7) . . . . ?
C5_34 C6_34 C7_34 Ti3 -68.0(5) . . . . ?
C5_34 C6_34 C7_34 C8_34 -4.7(8) . . . . ?
C6_34 C7_34 C8_34 Ti3 -64.3(5) . . . . ?
C6_34 C7_34 C8_34 Si2_34 171.9(5) . . . . ?
C6_34 C7_34 C8_34 C4_34 4.1(7) . . . . ?
C8_34 Si2_34 C21_34 C22_34 -14.5(13) . . . . ?
C8_34 Si2_34 C21_34 C23_34 -164.5(10) . . . . ?
C8_34 Si2_34 C24_34 C25_34 -156.5(8) . . . . ?
C8_34 Si2_34 C24_34 C26_34 72.7(7) . . . . ?
C8_34 C4_34 C5_34 Ti3 -61.2(4) . . . . ?
C8_34 C4_34 C5_34 Ti4 -122.1(4) . . . . ?
C8_34 C4_34 C5_34 C1_34 176.1(5) . . . . ?
C8_34 C4_34 C5_34 C6_34 -0.7(7) . . . . ?
C11_34 Si1_34 C1_34 Ti4 -144.4(5) . . . . ?
C11_34 Si1_34 C1_34 C2_34 -46.9(6) . . . . ?
C11_34 Si1_34 C1_34 C5_34 99.3(7) . . . . ?
C11_34 Si1_34 C14_34 C15_34 -45.0(9) . . . . ?
C11_34 Si1_34 C14_34 C16_34 91.6(9) . . . . ?
C14_34 Si1_34 C1_34 Ti4 97.3(6) . . . . ?
C14_34 Si1_34 C1_34 C2_34 -165.2(6) . . . . ?
C14_34 Si1_34 C1_34 C5_34 -19.0(8) . . . . ?
C17_34 Si1_34 C1_34 Ti4 -26.2(7) . . . . ?
C17_34 Si1_34 C1_34 C2_34 71.4(6) . . . . ?
C17_34 Si1_34 C1_34 C5_34 -142.4(7) . . . . ?
C17_34 Si1_34 C14_34 C15_34 -165.5(7) . . . . ?
C17_34 Si1_34 C14_34 C16_34 -28.8(10) . . . . ?
C21_34 Si2_34 C8_34 Ti3 -140.3(5) . . . . ?
C21_34 Si2_34 C8_34 C4_34 117.7(7) . . . . ?
C21_34 Si2_34 C8_34 C7_34 -46.8(7) . . . . ?
C21_34 Si2_34 C24_34 C25_34 87.1(9) . . . . ?
C21_34 Si2_34 C24_34 C26_34 -43.7(8) . . . . ?
C24_34 Si2_34 C8_34 Ti3 99.5(5) . . . . ?
C24_34 Si2_34 C8_34 C4_34 -2.5(7) . . . . ?
C24_34 Si2_34 C8_34 C7_34 -167.0(6) . . . . ?
C24_34 Si2_34 C21_34 C22_34 100.4(12) . . . . ?
C24_34 Si2_34 C21_34 C23_34 -49.6(12) . . . . ?
C27_34 Si2_34 C8_34 Ti3 -17.4(5) . . . . ?
C27_34 Si2_34 C8_34 C4_34 -119.4(6) . . . . ?
C27_34 Si2_34 C8_34 C7_34 76.1(6) . . . . ?
C27_34 Si2_34 C21_34 C22_34 -137.6(11) . . . . ?
C27_34 Si2_34 C21_34 C23_34 72.4(12) . . . . ?
C27_34 Si2_34 C24_34 C25_34 -36.9(9) . . . . ?
C27_34 Si2_34 C24_34 C26_34 -167.7(6) . . . . ?
O1_1 C1_1 C9_1 C5_1 177(3) . . . . ?
O1_1 C1_1 C9_1 C8_1 -14(4) . . . . ?
O2_1 C2_1 C7_1 C6_1 172(2) . . . . ?
O2_1 C2_1 C7_1 C8_1 -13(3) . . . . ?
O3_1 C6_1 C7_1 C2_1 2(3) . . . . ?
O3_1 C6_1 C7_1 C8_1 -174(3) . . . . ?
O5_1 C8_1 C9_1 C1_1 -6(4) . . . . ?
O5_1 C8_1 C9_1 C5_1 163(3) . . . . ?
O6_1 C5_1 C9_1 C1_1 -170(2) . . . . ?
O6_1 C5_1 C9_1 C8_1 21(3) . . . . ?
O6_1 C6_1 C7_1 C2_1 -169(2) . . . . ?
O6_1 C6_1 C7_1 C8_1 15(4) . . . . ?
C2_1 C7_1 C8_1 O5_1 4(4) . . . . ?
C2_1 C7_1 C8_1 C9_1 -177(2) . . . . ?
C3_1 C5_1 C9_1 C1_1 0(4) . . . . ?
C3_1 C5_1 C9_1 C8_1 -170(3) . . . . ?
C4_1 C3_1 C5_1 O6_1 -38(4) . . . . ?
C4_1 C3_1 C5_1 C9_1 152(3) . . . . ?
C5_1 O6_1 C6_1 O3_1 177(2) . . . . ?
C5_1 O6_1 C6_1 C7_1 -11(3) . . . . ?
C6_1 O6_1 C5_1 C3_1 -178(2) . . . . ?
C6_1 O6_1 C5_1 C9_1 -7(3) . . . . ?
C6_1 C7_1 C8_1 O5_1 180(3) . . . . ?
C6_1 C7_1 C8_1 C9_1 -1(3) . . . . ?
C7_1 C8_1 C9_1 C1_1 175(2) . . . . ?
C7_1 C8_1 C9_1 C5_1 -16(3) . . . . ?
O2_2 C1_2 C2_2 C3_2 173(2) . . . . ?
O2_2 C1_2 C2_2 C4_2 -15(3) . . . . ?
O3_2 C3_2 C5_2 Ti4 -179(2) . . . . ?
O3_2 C3_2 C5_2 C8_2 -12(5) . . . . ?
O4_2 C4_2 C6_2 C7_2 179(3) . . . . ?
O4_2 C4_2 C6_2 C9_2 -7(4) . . . . ?
C1_2 C2_2 C3_2 O3_2 -172(2) . . . . ?
C1_2 C2_2 C3_2 C5_2 10(4) . . . . ?
C1_2 C2_2 C4_2 O4_2 -3(4) . . . . ?
C1_2 C2_2 C4_2 C6_2 -179(2) . . . . ?
C2_2 C3_2 C5_2 Ti4 -1(4) . . . . ?
C2_2 C3_2 C5_2 C8_2 167(3) . . . . ?
C2_2 C4_2 C6_2 C7_2 -5(4) . . . . ?
C2_2 C4_2 C6_2 C9_2 169(2) . . . . ?
C3_2 O3_2 C7_2 O5_2 177(2) . . . . ?
C3_2 O3_2 C7_2 C6_2 -1(4) . . . . ?
C3_2 C2_2 C4_2 O4_2 169(3) . . . . ?
C3_2 C2_2 C4_2 C6_2 -7(3) . . . . ?
C4_2 C2_2 C3_2 O3_2 16(3) . . . . ?
C4_2 C2_2 C3_2 C5_2 -163(3) . . . . ?
C4_2 C6_2 C7_2 O3_2 10(4) . . . . ?
C4_2 C6_2 C7_2 O5_2 -169(3) . . . . ?
C4_2 C6_2 C9_2 Ti2 170.2(19) . . . . ?
C4_2 C6_2 C9_2 O6_2 -10(4) . . . . ?
C7_2 O3_2 C3_2 C2_2 -12(3) . . . . ?
C7_2 O3_2 C3_2 C5_2 167(3) . . . . ?
C7_2 C6_2 C9_2 Ti2 -15(3) . . . . ?
C7_2 C6_2 C9_2 O6_2 165(3) . . . . ?
C9_2 C6_2 C7_2 O3_2 -165(2) . . . . ?
C9_2 C6_2 C7_2 O5_2 16(4) . . . . ?
Si1_12 C1_12 C2_12 Ti2 -139.5(4) . . . . ?
Si1_12 C1_12 C2_12 C3_12 155.0(4) . . . . ?
Si1_12 C1_12 C5_12 Ti1 133.0(3) . . . . ?
Si1_12 C1_12 C5_12 Ti2 145.4(4) . . . . ?
Si1_12 C1_12 C5_12 C4_12 -149.6(4) . . . . ?
Si1_12 C1_12 C5_12 C6_12 23.7(10) . . . . ?
C1_12 Si1_12 C11_12 C12_12 60.9(5) . . . . ?
C1_12 Si1_12 C11_12 C13_12 -170.4(5) . . . . ?
C1_12 Si1_12 C14_12 C15_12 -166.3(6) . . . . ?
C1_12 Si1_12 C14_12 C16_12 66.8(6) . . . . ?
C1_12 C2_12 C3_12 Ti2 66.4(4) . . . . ?
C1_12 C2_12 C3_12 C4_12 -6.4(7) . . . . ?
C1_12 C5_12 C6_12 Ti1 127.8(7) . . . . ?
C1_12 C5_12 C6_12 C7_12 -169.9(7) . . . . ?
C2_12 C1_12 C5_12 Ti1 -77.3(5) . . . . ?
C2_12 C1_12 C5_12 Ti2 -64.9(4) . . . . ?
C2_12 C1_12 C5_12 C4_12 0.0(6) . . . . ?
C2_12 C1_12 C5_12 C6_12 173.4(7) . . . . ?
C2_12 C3_12 C4_12 Ti1 91.1(5) . . . . ?
C2_12 C3_12 C4_12 Ti2 67.1(4) . . . . ?
C2_12 C3_12 C4_12 C5_12 6.1(6) . . . . ?
C2_12 C3_12 C4_12 C8_12 -169.4(7) . . . . ?
C3_12 C4_12 C5_12 Ti1 119.9(4) . . . . ?
C3_12 C4_12 C5_12 Ti2 57.7(4) . . . . ?
C3_12 C4_12 C5_12 C1_12 -3.8(6) . . . . ?
C3_12 C4_12 C5_12 C6_12 -179.5(4) . . . . ?
C3_12 C4_12 C8_12 Ti1 -117.0(8) . . . . ?
C3_12 C4_12 C8_12 Si2_12 30.2(11) . . . . ?
C3_12 C4_12 C8_12 C7_12 175.6(7) . . . . ?
C4_12 C5_12 C6_12 Ti1 -58.7(3) . . . . ?
C4_12 C5_12 C6_12 C7_12 3.6(6) . . . . ?
C5_12 C1_12 C2_12 Ti2 69.5(4) . . . . ?
C5_12 C1_12 C2_12 C3_12 3.9(7) . . . . ?
C5_12 C4_12 C8_12 Ti1 67.6(4) . . . . ?
C5_12 C4_12 C8_12 Si2_12 -145.2(4) . . . . ?
C5_12 C4_12 C8_12 C7_12 0.3(6) . . . . ?
C5_12 C6_12 C7_12 Ti1 -66.2(4) . . . . ?
C5_12 C6_12 C7_12 C8_12 -3.6(6) . . . . ?
C6_12 C7_12 C8_12 Ti1 -65.9(4) . . . . ?
C6_12 C7_12 C8_12 Si2_12 152.6(4) . . . . ?
C6_12 C7_12 C8_12 C4_12 2.1(6) . . . . ?
C8_12 Si2_12 C24_12 C25_12 -174.3(6) . . . . ?
C8_12 Si2_12 C24_12 C26_12 -44.8(6) . . . . ?
C8_12 Si2_12 C27_12 C28_12 67.9(6) . . . . ?
C8_12 Si2_12 C27_12 C29_12 -167.2(5) . . . . ?
C8_12 C4_12 C5_12 Ti1 -63.0(3) . . . . ?
C8_12 C4_12 C5_12 Ti2 -125.2(4) . . . . ?
C8_12 C4_12 C5_12 C1_12 173.3(4) . . . . ?
C8_12 C4_12 C5_12 C6_12 -2.4(6) . . . . ?
C11_12 Si1_12 C1_12 Ti2 155.3(4) . . . . ?
C11_12 Si1_12 C1_12 C2_12 -105.9(5) . . . . ?
C11_12 Si1_12 C1_12 C5_12 38.6(5) . . . . ?
C11_12 Si1_12 C14_12 C15_12 79.3(7) . . . . ?
C11_12 Si1_12 C14_12 C16_12 -47.6(6) . . . . ?
C14_12 Si1_12 C1_12 Ti2 36.4(6) . . . . ?
C14_12 Si1_12 C1_12 C2_12 135.2(5) . . . . ?
C14_12 Si1_12 C1_12 C5_12 -80.2(6) . . . . ?
C14_12 Si1_12 C11_12 C12_12 -178.3(5) . . . . ?
C14_12 Si1_12 C11_12 C13_12 -49.7(6) . . . . ?
C17_12 Si1_12 C1_12 Ti2 -89.0(5) . . . . ?
C17_12 Si1_12 C1_12 C2_12 9.9(6) . . . . ?
C17_12 Si1_12 C1_12 C5_12 154.4(5) . . . . ?
C17_12 Si1_12 C11_12 C12_12 -52.0(6) . . . . ?
C17_12 Si1_12 C11_12 C13_12 76.7(6) . . . . ?
C17_12 Si1_12 C14_12 C15_12 -45.1(8) . . . . ?
C17_12 Si1_12 C14_12 C16_12 -172.0(5) . . . . ?
C21_12 Si2_12 C8_12 Ti1 -30.5(6) . . . . ?
C21_12 Si2_12 C8_12 C4_12 -150.7(5) . . . . ?
C21_12 Si2_12 C8_12 C7_12 67.9(5) . . . . ?
C21_12 Si2_12 C24_12 C25_12 66.2(7) . . . . ?
C21_12 Si2_12 C24_12 C26_12 -164.4(6) . . . . ?
C21_12 Si2_12 C27_12 C28_12 -164.8(5) . . . . ?
C21_12 Si2_12 C27_12 C29_12 -39.9(6) . . . . ?
C24_12 Si2_12 C8_12 Ti1 -145.5(5) . . . . ?
C24_12 Si2_12 C8_12 C4_12 94.3(5) . . . . ?
C24_12 Si2_12 C8_12 C7_12 -47.1(5) . . . . ?
C24_12 Si2_12 C27_12 C28_12 -46.3(6) . . . . ?
C24_12 Si2_12 C27_12 C29_12 78.6(6) . . . . ?
C27_12 Si2_12 C8_12 Ti1 94.2(5) . . . . ?
C27_12 Si2_12 C8_12 C4_12 -26.0(6) . . . . ?
C27_12 Si2_12 C8_12 C7_12 -167.5(4) . . . . ?
C27_12 Si2_12 C24_12 C25_12 -53.1(7) . . . . ?
C27_12 Si2_12 C24_12 C26_12 76.3(6) . . . . ?
Si1_43 C1_43 C2_43 Ti4 -138.6(4) . . . . ?
Si1_43 C1_43 C2_43 C3_43 156.8(5) . . . . ?
Si1_43 C1_43 C5_43 Ti3 131.8(4) . . . . ?
Si1_43 C1_43 C5_43 Ti4 144.1(4) . . . . ?
Si1_43 C1_43 C5_43 C4_43 -151.1(4) . . . . ?
Si1_43 C1_43 C5_43 C6_43 25.2(11) . . . . ?
C1_43 Si1_43 C11_43 C12_43 59.0(5) . . . . ?
C1_43 Si1_43 C11_43 C13_43 -172.5(6) . . . . ?
C1_43 Si1_43 C14_43 C15_43 -158.7(7) . . . . ?
C1_43 Si1_43 C14_43 C16_43 72.4(6) . . . . ?
C1_43 Si1_43 C17_43 C18_43 -163.4(6) . . . . ?
C1_43 Si1_43 C17_43 C19_43 68.8(6) . . . . ?
C1_43 C2_43 C3_43 Ti4 65.5(5) . . . . ?
C1_43 C2_43 C3_43 C4_43 -8.9(8) . . . . ?
C1_43 C5_43 C6_43 Ti3 125.5(8) . . . . ?
C1_43 C5_43 C6_43 C7_43 -170.4(7) . . . . ?
C2_43 C1_43 C5_43 Ti3 -78.3(5) . . . . ?
C2_43 C1_43 C5_43 Ti4 -66.0(4) . . . . ?
C2_43 C1_43 C5_43 C4_43 -1.2(6) . . . . ?
C2_43 C1_43 C5_43 C6_43 175.1(7) . . . . ?
C2_43 C3_43 C4_43 Ti3 91.5(6) . . . . ?
C2_43 C3_43 C4_43 Ti4 68.1(4) . . . . ?
C2_43 C3_43 C4_43 C5_43 7.6(7) . . . . ?
C2_43 C3_43 C4_43 C8_43 -168.0(9) . . . . ?
C3_43 C4_43 C5_43 Ti3 119.1(5) . . . . ?
C3_43 C4_43 C5_43 Ti4 56.7(4) . . . . ?
C3_43 C4_43 C5_43 C1_43 -4.0(7) . . . . ?
C3_43 C4_43 C5_43 C6_43 178.4(5) . . . . ?
C3_43 C4_43 C8_43 Ti3 -116.5(10) . . . . ?
C3_43 C4_43 C8_43 Si2_43 25.8(13) . . . . ?
C3_43 C4_43 C8_43 C7_43 176.4(9) . . . . ?
C4_43 C5_43 C6_43 Ti3 -58.2(4) . . . . ?
C4_43 C5_43 C6_43 C7_43 6.0(6) . . . . ?
C5_43 C1_43 C2_43 Ti4 70.7(4) . . . . ?
C5_43 C1_43 C2_43 C3_43 6.2(7) . . . . ?
C5_43 C4_43 C8_43 Ti3 67.9(4) . . . . ?
C5_43 C4_43 C8_43 Si2_43 -149.8(5) . . . . ?
C5_43 C4_43 C8_43 C7_43 0.8(6) . . . . ?
C5_43 C6_43 C7_43 Ti3 -67.8(4) . . . . ?
C5_43 C6_43 C7_43 C8_43 -5.7(7) . . . . ?
C6_43 C7_43 C8_43 Ti3 -64.5(4) . . . . ?
C6_43 C7_43 C8_43 Si2_43 156.7(4) . . . . ?
C6_43 C7_43 C8_43 C4_43 3.0(7) . . . . ?
C8_43 Si2_43 C21_43 C22_43 73.4(7) . . . . ?
C8_43 Si2_43 C21_43 C23_43 -153.4(7) . . . . ?
C8_43 Si2_43 C24_43 C25_43 -168.2(8) . . . . ?
C8_43 Si2_43 C24_43 C26_43 -41.1(7) . . . . ?
C8_43 C4_43 C5_43 Ti3 -63.5(4) . . . . ?
C8_43 C4_43 C5_43 Ti4 -125.8(4) . . . . ?
C8_43 C4_43 C5_43 C1_43 173.5(5) . . . . ?
C8_43 C4_43 C5_43 C6_43 -4.2(6) . . . . ?
C11_43 Si1_43 C1_43 Ti4 151.9(5) . . . . ?
C11_43 Si1_43 C1_43 C2_43 -108.2(6) . . . . ?
C11_43 Si1_43 C1_43 C5_43 36.5(5) . . . . ?
C11_43 Si1_43 C14_43 C15_43 -48.7(8) . . . . ?
C11_43 Si1_43 C14_43 C16_43 -177.7(6) . . . . ?
C11_43 Si1_43 C17_43 C18_43 82.4(7) . . . . ?
C11_43 Si1_43 C17_43 C19_43 -45.4(6) . . . . ?
C14_43 Si1_43 C1_43 Ti4 -91.8(5) . . . . ?
C14_43 Si1_43 C1_43 C2_43 8.2(6) . . . . ?
C14_43 Si1_43 C1_43 C5_43 152.8(5) . . . . ?
C14_43 Si1_43 C11_43 C12_43 -53.0(6) . . . . ?
C14_43 Si1_43 C11_43 C13_43 75.5(7) . . . . ?
C14_43 Si1_43 C17_43 C18_43 -43.2(7) . . . . ?
C14_43 Si1_43 C17_43 C19_43 -171.0(5) . . . . ?
C17_43 Si1_43 C1_43 Ti4 32.7(6) . . . . ?
C17_43 Si1_43 C1_43 C2_43 132.6(5) . . . . ?
C17_43 Si1_43 C1_43 C5_43 -82.7(5) . . . . ?
C17_43 Si1_43 C11_43 C12_43 -179.7(5) . . . . ?
C17_43 Si1_43 C11_43 C13_43 -51.2(7) . . . . ?
C17_43 Si1_43 C14_43 C15_43 76.6(8) . . . . ?
C17_43 Si1_43 C14_43 C16_43 -52.4(7) . . . . ?
C21_43 Si2_43 C8_43 Ti3 92.4(6) . . . . ?
C21_43 Si2_43 C8_43 C4_43 -21.1(7) . . . . ?
C21_43 Si2_43 C8_43 C7_43 -168.1(5) . . . . ?
C21_43 Si2_43 C24_43 C25_43 -50.8(9) . . . . ?
C21_43 Si2_43 C24_43 C26_43 76.4(7) . . . . ?
C24_43 Si2_43 C8_43 Ti3 -147.2(6) . . . . ?
C24_43 Si2_43 C8_43 C4_43 99.4(7) . . . . ?
C24_43 Si2_43 C8_43 C7_43 -47.6(6) . . . . ?
C24_43 Si2_43 C21_43 C22_43 -40.5(7) . . . . ?
C24_43 Si2_43 C21_43 C23_43 92.7(8) . . . . ?
C27_43 Si2_43 C8_43 Ti3 -30.4(7) . . . . ?
C27_43 Si2_43 C8_43 C4_43 -143.9(6) . . . . ?
C27_43 Si2_43 C8_43 C7_43 69.1(6) . . . . ?
C27_43 Si2_43 C21_43 C22_43 -164.4(6) . . . . ?
C27_43 Si2_43 C21_43 C23_43 -31.2(9) . . . . ?
C27_43 Si2_43 C24_43 C25_43 74.3(8) . . . . ?
C27_43 Si2_43 C24_43 C26_43 -158.6(6) . . . . ?

_olex2_submission_original_sample_id suboxide
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-pentane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1817211'
_audit_update_record             
;
2018-01-15 deposited with the CCDC.
2018-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        3
_chemical_name_common            3
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H92 O2 Si4 Ti2'
_chemical_formula_sum            'C55 H92 O2 Si4 Ti2'
_chemical_formula_weight         993.44

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'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.9536(5)
_cell_length_b                   22.7968(9)
_cell_length_c                   18.9201(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.537(4)
_cell_angle_gamma                90
_cell_volume                     5581.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8352
_cell_measurement_theta_min      2.6570
_cell_measurement_theta_max      28.7680

_exptl_crystal_description       Block
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_F_000             2152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.410
_shelx_estimated_absorpt_T_min   0.976
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.31017
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.16b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.558
_oxdiff_exptl_absorpt_empirical_full_max 2.117
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device       'four-circle κ goniometer'
_diffrn_measurement_device_type  
;
Rigaku FRE+ equipped with VHF Varimax confocal mirrors and an AFC12 goniometer and HG Saturn 724+ detector
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_reflns_number            43747
_diffrn_reflns_av_unetI/netI     0.0889
_diffrn_reflns_av_R_equivalents  0.0976
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.086
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             9851
_reflns_number_gt                6048
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1245P)²+11.7600P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9851
_refine_ls_number_parameters     571
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1407
_refine_ls_R_factor_gt           0.0836
_refine_ls_wR_factor_ref         0.2501
_refine_ls_wR_factor_gt          0.2140
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C4 C 0.4580(4) 0.2672(2) 0.6936(3) 0.0317(13) Uani 1 1 d . . . . .
C5 C 0.4799(4) 0.2974(2) 0.7593(3) 0.0332(13) Uani 1 1 d . . . . .
C6 C 0.5604(4) 0.2654(3) 0.7967(3) 0.0368(14) Uani 1 1 d . . . . .
H6 H 0.5945 0.2766 0.8401 0.044 Uiso 1 1 calc R U . . .
C7 C 0.5795(5) 0.2150(3) 0.7578(3) 0.0389(14) Uani 1 1 d . . . . .
H7 H 0.6264 0.1851 0.7731 0.047 Uiso 1 1 calc R U . . .
C8 C 0.5196(4) 0.2135(2) 0.6913(3) 0.0353(13) Uani 1 1 d . . . . .
C9 C 0.4132(4) 0.3486(2) 0.7652(3) 0.0313(12) Uani 1 1 d . . . . .
C10 C 0.3771(4) 0.3001(2) 0.6572(3) 0.0305(13) Uani 1 1 d . . . . .
H10 H 0.3480 0.2923 0.6111 0.037 Uiso 1 1 calc R U . . .
C11 C 0.3492(4) 0.3455(2) 0.7021(3) 0.0327(13) Uani 1 1 d . . . . .
H11 H 0.2934 0.3716 0.6917 0.039 Uiso 1 1 calc R U . . .
C12 C 0.4996(4) 0.3696(2) 0.5463(3) 0.0302(12) Uani 1 1 d . . . . .
C13 C 0.5412(4) 0.4263(2) 0.5653(3) 0.0321(13) Uani 1 1 d . . . . .
H13 H 0.5046 0.4621 0.5587 0.039 Uiso 1 1 calc R U . . .
C14 C 0.6412(4) 0.4222(3) 0.5946(3) 0.0377(14) Uani 1 1 d . . . . .
H14 H 0.6815 0.4538 0.6134 0.045 Uiso 1 1 calc R U . . .
C15 C 0.6732(4) 0.3619(3) 0.5916(3) 0.0331(13) Uani 1 1 d . . . . .
C16 C 0.5848(4) 0.3292(2) 0.5634(3) 0.0299(12) Uani 1 1 d . . . . .
C17 C 0.6165(4) 0.2690(2) 0.5596(3) 0.0293(12) Uani 1 1 d . . . . .
H17 H 0.5741 0.2365 0.5461 0.035 Uiso 1 1 calc R U . . .
C18 C 0.7226(4) 0.2674(3) 0.5795(3) 0.0351(13) Uani 1 1 d . . . . .
H18 H 0.7641 0.2331 0.5775 0.042 Uiso 1 1 calc R U . . .
C19 C 0.7607(4) 0.3236(3) 0.6033(3) 0.0357(14) Uani 1 1 d . . . . .
C20 C 0.8875(6) 0.4121(4) 0.4869(5) 0.073(2) Uani 1 1 d . . . . .
H20A H 0.8999 0.4452 0.5192 0.110 Uiso 1 1 calc R U . . .
H20B H 0.8130 0.4050 0.4808 0.110 Uiso 1 1 calc R U . . .
H20C H 0.9156 0.4212 0.4409 0.110 Uiso 1 1 calc R U . . .
C21 C 0.9404(5) 0.3574(3) 0.5176(4) 0.0513(17) Uani 1 1 d . . . . .
H21 H 1.0164 0.3655 0.5201 0.062 Uiso 1 1 calc R U . . .
C22 C 0.9226(7) 0.3068(4) 0.4662(4) 0.076(2) Uani 1 1 d . . . . .
H22A H 0.9572 0.2716 0.4851 0.114 Uiso 1 1 calc R U . . .
H22B H 0.9508 0.3170 0.4205 0.114 Uiso 1 1 calc R U . . .
H22C H 0.8483 0.2993 0.4597 0.114 Uiso 1 1 calc R U . . .
C23 C 0.8765(6) 0.4548(5) 0.6726(6) 0.097(3) Uani 1 1 d . . . . .
H23A H 0.8080 0.4433 0.6877 0.145 Uiso 1 1 calc R U . . .
H23B H 0.8701 0.4723 0.6253 0.145 Uiso 1 1 calc R U . . .
H23C H 0.9069 0.4834 0.7061 0.145 Uiso 1 1 calc R U . . .
C24 C 0.9456(5) 0.4009(4) 0.6706(5) 0.068(2) Uani 1 1 d . . . . .
H24 H 0.9562 0.3853 0.7198 0.081 Uiso 1 1 calc R U . . .
C25 C 1.0500(6) 0.4271(4) 0.6467(5) 0.080(3) Uani 1 1 d . . . . .
H25A H 1.1014 0.3957 0.6442 0.119 Uiso 1 1 calc R U . . .
H25B H 1.0747 0.4568 0.6808 0.119 Uiso 1 1 calc R U . . .
H25C H 1.0394 0.4452 0.5999 0.119 Uiso 1 1 calc R U . . .
C26A C 0.9484(9) 0.2539(7) 0.7109(7) 0.056(3) Uani 0.68(2) 1 d . . P A 1
H26A H 0.8737 0.2529 0.7171 0.084 Uiso 0.68(2) 1 calc R U P A 1
H26B H 0.9800 0.2841 0.7416 0.084 Uiso 0.68(2) 1 calc R U P A 1
H26C H 0.9784 0.2156 0.7234 0.084 Uiso 0.68(2) 1 calc R U P A 1
C26B C 0.944(2) 0.2224(15) 0.6917(16) 0.056(3) Uani 0.32(2) 1 d . . P A 2
H26D H 0.8692 0.2215 0.6976 0.084 Uiso 0.32(2) 1 calc R U P A 2
H26E H 0.9793 0.2335 0.7365 0.084 Uiso 0.32(2) 1 calc R U P A 2
H26F H 0.9675 0.1835 0.6774 0.084 Uiso 0.32(2) 1 calc R U P A 2
C27 C 0.9690(5) 0.2679(4) 0.6339(4) 0.061(2) Uani 1 1 d . . . . .
H27 H 0.9383 0.2362 0.6031 0.073 Uiso 1 1 calc R U . A 1
C28 C 1.0872(6) 0.2690(4) 0.6256(5) 0.087(3) Uani 1 1 d . . . . .
H28A H 1.1018 0.2779 0.5764 0.131 Uiso 1 1 calc R U . . .
H28B H 1.1165 0.2307 0.6386 0.131 Uiso 1 1 calc R U . . .
H28C H 1.1183 0.2993 0.6566 0.131 Uiso 1 1 calc R U . . .
C29 C 0.3778(6) 0.3978(3) 0.3278(3) 0.061(2) Uani 1 1 d . . . . .
H29A H 0.3036 0.4020 0.3346 0.091 Uiso 1 1 calc R U . . .
H29B H 0.3920 0.3582 0.3104 0.091 Uiso 1 1 calc R U . . .
H29C H 0.3995 0.4268 0.2932 0.091 Uiso 1 1 calc R U . . .
C30 C 0.4382(5) 0.4078(3) 0.3988(3) 0.0439(15) Uani 1 1 d . . . . .
H30 H 0.4269 0.4499 0.4113 0.053 Uiso 1 1 calc R U . . .
C31 C 0.5548(5) 0.4018(4) 0.3869(4) 0.0577(19) Uani 1 1 d . . . . .
H31A H 0.5940 0.4089 0.4315 0.087 Uiso 1 1 calc R U . . .
H31B H 0.5749 0.4306 0.3516 0.087 Uiso 1 1 calc R U . . .
H31C H 0.5693 0.3622 0.3699 0.087 Uiso 1 1 calc R U . . .
C32 C 0.2653(5) 0.2667(3) 0.4253(4) 0.0567(19) Uani 1 1 d . . . . .
H32A H 0.2120 0.2825 0.4552 0.085 Uiso 1 1 calc R U . . .
H32B H 0.2593 0.2239 0.4233 0.085 Uiso 1 1 calc R U . . .
H32C H 0.2561 0.2829 0.3775 0.085 Uiso 1 1 calc R U . . .
C33 C 0.3717(4) 0.2834(2) 0.4565(3) 0.0366(14) Uani 1 1 d . . . . .
H33 H 0.3796 0.2624 0.5028 0.044 Uiso 1 1 calc R U . . .
C34 C 0.4546(5) 0.2583(3) 0.4102(4) 0.0485(16) Uani 1 1 d . . . . .
H34A H 0.5231 0.2690 0.4302 0.073 Uiso 1 1 calc R U . . .
H34B H 0.4456 0.2742 0.3623 0.073 Uiso 1 1 calc R U . . .
H34C H 0.4483 0.2154 0.4085 0.073 Uiso 1 1 calc R U . . .
C35 C 0.1897(5) 0.4131(3) 0.4495(4) 0.0526(18) Uani 1 1 d . . . . .
H35A H 0.1760 0.3779 0.4208 0.079 Uiso 1 1 calc R U . . .
H35B H 0.2167 0.4442 0.4197 0.079 Uiso 1 1 calc R U . . .
H35C H 0.1254 0.4263 0.4698 0.079 Uiso 1 1 calc R U . . .
C36 C 0.2700(5) 0.3986(3) 0.5099(3) 0.0416(15) Uani 1 1 d . . . . .
H36 H 0.2373 0.3694 0.5414 0.050 Uiso 1 1 calc R U . . .
C37 C 0.2894(5) 0.4546(3) 0.5537(3) 0.0457(16) Uani 1 1 d . . . . .
H37A H 0.3396 0.4464 0.5926 0.069 Uiso 1 1 calc R U . . .
H37B H 0.2243 0.4678 0.5729 0.069 Uiso 1 1 calc R U . . .
H37C H 0.3165 0.4854 0.5234 0.069 Uiso 1 1 calc R U . . .
C38 C 0.3474(9) 0.4966(4) 0.7677(4) 0.092(3) Uani 1 1 d D . . . .
H38A H 0.3644 0.4719 0.7275 0.138 Uiso 1 1 calc R U . . .
H38B H 0.3720 0.5366 0.7599 0.138 Uiso 1 1 calc R U . . .
H38C H 0.2724 0.4971 0.7723 0.138 Uiso 1 1 calc R U . . .
C39 C 0.3988(6) 0.4724(3) 0.8343(4) 0.060(2) Uani 1 1 d D . . . .
H39 H 0.4744 0.4812 0.8342 0.072 Uiso 1 1 calc R U . B 3
C40A C 0.353(3) 0.5028(18) 0.898(2) 0.074(6) Uani 0.484(11) 1 d D U P C 3
H40A H 0.3872 0.4882 0.9415 0.111 Uiso 0.484(11) 1 calc R U P C 3
H40B H 0.2789 0.4945 0.8982 0.111 Uiso 0.484(11) 1 calc R U P C 3
H40C H 0.3637 0.5453 0.8943 0.111 Uiso 0.484(11) 1 calc R U P C 3
C40B C 0.382(3) 0.5159(16) 0.8951(18) 0.074(6) Uani 0.484(11) 1 d D U P C 4
H40D H 0.4449 0.5175 0.9262 0.111 Uiso 0.484(11) 1 calc R U P C 4
H40E H 0.3239 0.5029 0.9223 0.111 Uiso 0.484(11) 1 calc R U P C 4
H40F H 0.3679 0.5550 0.8755 0.111 Uiso 0.484(11) 1 calc R U P C 4
C41A C 0.1721(13) 0.4076(10) 0.8994(10) 0.088(4) Uani 0.448(11) 1 d . . P D 5
H41A H 0.1870 0.4491 0.8915 0.133 Uiso 0.448(11) 1 calc R U P D 5
H41B H 0.1790 0.3990 0.9502 0.133 Uiso 0.448(11) 1 calc R U P D 5
H41C H 0.1014 0.3988 0.8820 0.133 Uiso 0.448(11) 1 calc R U P D 5
C41B C 0.1621(10) 0.4000(9) 0.8198(8) 0.088(4) Uani 0.552(11) 1 d . . P D 6
H41D H 0.1750 0.4423 0.8177 0.133 Uiso 0.552(11) 1 calc R U P D 6
H41E H 0.0955 0.3929 0.8408 0.133 Uiso 0.552(11) 1 calc R U P D 6
H41F H 0.1609 0.3837 0.7719 0.133 Uiso 0.552(11) 1 calc R U P D 6
C42 C 0.2432(6) 0.3723(4) 0.8625(5) 0.078(3) Uani 1 1 d . . . . .
H42 H 0.2134 0.3780 0.8133 0.094 Uiso 1 1 calc R U . D 5
C43 C 0.2294(6) 0.3059(5) 0.8681(5) 0.087(3) Uani 1 1 d . . . . .
H43A H 0.2860 0.2894 0.8979 0.130 Uiso 1 1 calc R U . . .
H43B H 0.2300 0.2884 0.8208 0.130 Uiso 1 1 calc R U . . .
H43C H 0.1633 0.2973 0.8893 0.130 Uiso 1 1 calc R U . . .
C53A C 0.5544(10) 0.1238(5) 0.5064(6) 0.0819(19) Uani 0.739(10) 1 d D . P E 11
H53A H 0.6095 0.1520 0.5186 0.123 Uiso 0.739(10) 1 calc R U P E 11
H53B H 0.5355 0.1267 0.4558 0.123 Uiso 0.739(10) 1 calc R U P E 11
H53C H 0.5786 0.0840 0.5175 0.123 Uiso 0.739(10) 1 calc R U P E 11
C54A C 0.4498(11) 0.1390(6) 0.5537(7) 0.0819(19) Uani 0.739(10) 1 d D . P E 11
H54A H 0.4210 0.1782 0.5396 0.098 Uiso 0.739(10) 1 calc R U P E 11
C55A C 0.3826(8) 0.0927(4) 0.5257(4) 0.0819(19) Uani 0.739(10) 1 d D . P E 11
H55A H 0.3157 0.0950 0.5477 0.123 Uiso 0.739(10) 1 calc R U P E 11
H55B H 0.4144 0.0545 0.5360 0.123 Uiso 0.739(10) 1 calc R U P E 11
H55C H 0.3724 0.0975 0.4744 0.123 Uiso 0.739(10) 1 calc R U P E 11
C53B C 0.5073(18) 0.1397(14) 0.5765(12) 0.0819(19) Uani 0.261(10) 1 d D . P E
12
H53D H 0.5397 0.1712 0.6050 0.123 Uiso 0.261(10) 1 calc R U P E 12
H53E H 0.5329 0.1409 0.5286 0.123 Uiso 0.261(10) 1 calc R U P E 12
H53F H 0.5243 0.1017 0.5982 0.123 Uiso 0.261(10) 1 calc R U P E 12
C54B C 0.375(2) 0.1492(11) 0.5726(15) 0.0819(19) Uani 0.261(10) 1 d D . P E 12
H54B H 0.3369 0.1861 0.5599 0.098 Uiso 0.261(10) 1 calc R U P E 12
C55B C 0.3826(8) 0.0927(4) 0.5257(4) 0.0819(19) Uani 0.261(10) 1 d D . P E 12
H55D H 0.3131 0.0807 0.5090 0.123 Uiso 0.261(10) 1 calc R U P E 12
H55E H 0.4150 0.0610 0.5538 0.123 Uiso 0.261(10) 1 calc R U P E 12
H55F H 0.4244 0.1012 0.4850 0.123 Uiso 0.261(10) 1 calc R U P E 12
C44 C 0.4166(7) 0.3722(4) 0.9969(4) 0.072(2) Uani 1 1 d . . . . .
H44A H 0.3461 0.3564 0.9953 0.109 Uiso 1 1 calc R U . . .
H44B H 0.4148 0.4142 1.0077 0.109 Uiso 1 1 calc R U . . .
H44C H 0.4584 0.3518 1.0337 0.109 Uiso 1 1 calc R U . . .
C45 C 0.4650(5) 0.3628(3) 0.9238(3) 0.0538(18) Uani 1 1 d . . . . .
H45 H 0.4709 0.3194 0.9172 0.065 Uiso 1 1 calc R U . . .
C46 C 0.5752(5) 0.3868(4) 0.9273(4) 0.063(2) Uani 1 1 d . . . . .
H46A H 0.6064 0.3808 0.8816 0.095 Uiso 1 1 calc R U . . .
H46B H 0.6161 0.3662 0.9644 0.095 Uiso 1 1 calc R U . . .
H46C H 0.5738 0.4288 0.9382 0.095 Uiso 1 1 calc R U . . .
C47A C 0.298(3) 0.1468(17) 0.6454(16) 0.0833(19) Uani 0.208(15) 1 d D U P E 7
H47A H 0.3129 0.1358 0.5968 0.125 Uiso 0.208(15) 1 calc R U P E 7
H47B H 0.3089 0.1890 0.6518 0.125 Uiso 0.208(15) 1 calc R U P E 7
H47C H 0.2259 0.1371 0.6543 0.125 Uiso 0.208(15) 1 calc R U P E 7
C48A C 0.3743(7) 0.1109(4) 0.7004(5) 0.0833(19) Uani 0.208(15) 1 d D . P E 7
H48A H 0.3662 0.0679 0.6915 0.100 Uiso 0.208(15) 1 calc R U P E 7
C49A C 0.360(4) 0.122(2) 0.7732(11) 0.0833(19) Uani 0.208(15) 1 d D . P E 7
H49A H 0.4098 0.0999 0.8023 0.125 Uiso 0.208(15) 1 calc R U P E 7
H49B H 0.2895 0.1111 0.7848 0.125 Uiso 0.208(15) 1 calc R U P E 7
H49C H 0.3695 0.1645 0.7825 0.125 Uiso 0.208(15) 1 calc R U P E 7
C47B C 0.2788(8) 0.1553(5) 0.6892(7) 0.0833(19) Uani 0.792(15) 1 d D U P E 8
H47D H 0.2640 0.1613 0.6385 0.125 Uiso 0.792(15) 1 calc R U P E 8
H47E H 0.2962 0.1929 0.7117 0.125 Uiso 0.792(15) 1 calc R U P E 8
H47F H 0.2178 0.1387 0.7107 0.125 Uiso 0.792(15) 1 calc R U P E 8
C48B C 0.3743(7) 0.1109(4) 0.7004(5) 0.0833(19) Uani 0.792(15) 1 d D . P E 8
H48B H 0.3532 0.0726 0.6786 0.100 Uiso 0.792(15) 1 calc R U P E 8
C49B C 0.3965(11) 0.1008(6) 0.7748(5) 0.0833(19) Uani 0.792(15) 1 d D . P E 8
H49D H 0.4544 0.0733 0.7808 0.125 Uiso 0.792(15) 1 calc R U P E 8
H49E H 0.3354 0.0842 0.7961 0.125 Uiso 0.792(15) 1 calc R U P E 8
H49F H 0.4148 0.1380 0.7981 0.125 Uiso 0.792(15) 1 calc R U P E 8
C50A C 0.7143(7) 0.1141(4) 0.6561(5) 0.078(2) Uani 0.635(11) 1 d . . P E 9
H50A H 0.7203 0.1548 0.6724 0.118 Uiso 0.635(11) 1 calc R U P E 9
H50B H 0.7234 0.1125 0.6050 0.118 Uiso 0.635(11) 1 calc R U P E 9
H50C H 0.7677 0.0902 0.6806 0.118 Uiso 0.635(11) 1 calc R U P E 9
C51A C 0.5990(11) 0.0883(6) 0.6736(7) 0.078(2) Uani 0.635(11) 1 d . . P E 9
H51A H 0.6003 0.0866 0.7265 0.094 Uiso 0.635(11) 1 calc R U P E 9
C52A C 0.5786(11) 0.0226(5) 0.6504(8) 0.071(4) Uani 0.635(11) 1 d . . P E 9
H52A H 0.5092 0.0108 0.6635 0.106 Uiso 0.635(11) 1 calc R U P E 9
H52B H 0.6301 -0.0030 0.6743 0.106 Uiso 0.635(11) 1 calc R U P E 9
H52C H 0.5839 0.0192 0.5991 0.106 Uiso 0.635(11) 1 calc R U P E 9
C50B C 0.7143(7) 0.1141(4) 0.6561(5) 0.078(2) Uani 0.365(11) 1 d . . P E 10
H50D H 0.7277 0.1543 0.6724 0.118 Uiso 0.365(11) 1 calc R U P E 10
H50E H 0.7751 0.0990 0.6330 0.118 Uiso 0.365(11) 1 calc R U P E 10
H50F H 0.6998 0.0892 0.6967 0.118 Uiso 0.365(11) 1 calc R U P E 10
C51B C 0.6321(19) 0.1138(11) 0.6096(13) 0.078(2) Uani 0.365(11) 1 d . . P E 10
H51B H 0.6469 0.1367 0.5661 0.094 Uiso 0.365(11) 1 calc R U P E 10
C52B C 0.622(3) 0.0472(12) 0.5928(16) 0.126(15) Uani 0.365(11) 1 d . . P E 10
H52D H 0.5645 0.0409 0.5583 0.190 Uiso 0.365(11) 1 calc R U P E 10
H52E H 0.6094 0.0256 0.6363 0.190 Uiso 0.365(11) 1 calc R U P E 10
H52F H 0.6863 0.0332 0.5731 0.190 Uiso 0.365(11) 1 calc R U P E 10
C1A C 0.6495(4) 0.3709(3) 0.7376(3) 0.0399(11) Uani 0.7 1 d D . P F -1
C1B C 0.6495(4) 0.3709(3) 0.7376(3) 0.0399(11) Uani 0.3 1 d D . P F -1
C2A C 0.7337(8) 0.3458(4) 0.7609(6) 0.0399(11) Uani 0.7 1 d D . P F -1
C2B C 0.607(3) 0.4194(14) 0.750(2) 0.0399(11) Uani 0.3 1 d D . P F -1
C3A C 0.8073(6) 0.3626(4) 0.8053(4) 0.0399(11) Uani 0.7 1 d D . P F -1
C3B C 0.6422(14) 0.4607(8) 0.7900(10) 0.0399(11) Uani 0.3 1 d D . P F -1
O1A O 0.6026(11) 0.4244(5) 0.7446(8) 0.0541(13) Uani 0.7 1 d D . P F -1
O1B O 0.7244(14) 0.3287(7) 0.7602(12) 0.0541(13) Uani 0.3 1 d D . P F -1
O2A O 0.8789(5) 0.3712(3) 0.8443(3) 0.0541(13) Uani 0.7 1 d D . P F -1
O2B O 0.6572(11) 0.5035(7) 0.8223(8) 0.0541(13) Uani 0.3 1 d D . P F -1
Si1 Si 0.49181(16) 0.13969(8) 0.65057(9) 0.0452(5) Uani 1 1 d . . . . .
Si2 Si 0.38104(13) 0.39110(9) 0.84652(9) 0.0445(5) Uani 1 1 d . . . . .
Si3 Si 0.39224(11) 0.36331(7) 0.47704(8) 0.0316(4) Uani 1 1 d . . . . .
Si4 Si 0.90272(12) 0.33930(8) 0.61049(9) 0.0423(5) Uani 1 1 d . . . . .
Ti1 Ti 0.63638(7) 0.28867(5) 0.68274(5) 0.0329(3) Uani 1 1 d . . . . .
Ti2 Ti 0.51524(7) 0.36945(4) 0.66686(5) 0.0289(3) 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
C4 C5 1.438(8) . ?
C4 C10 1.439(7) . ?
C4 C8 1.462(8) . ?
C4 Ti1 2.380(5) . ?
C4 Ti2 2.505(5) . ?
C5 C6 1.434(8) . ?
C5 C9 1.460(8) . ?
C5 Ti2 2.457(5) . ?
C5 Ti1 2.551(5) . ?
C6 C7 1.392(8) . ?
C6 Ti1 2.467(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.450(8) . ?
C7 Ti1 2.339(6) . ?
C7 H7 0.9500 . ?
C8 Si1 1.879(6) . ?
C8 Ti1 2.296(6) . ?
C9 C11 1.424(8) . ?
C9 Si2 1.880(6) . ?
C9 Ti2 2.378(5) . ?
C10 C11 1.398(8) . ?
C10 Ti2 2.389(5) . ?
C10 H10 0.9500 . ?
C11 Ti2 2.345(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.438(7) . ?
C12 C16 1.463(8) . ?
C12 Si3 1.873(5) . ?
C12 Ti2 2.282(5) . ?
C13 C14 1.389(8) . ?
C13 Ti2 2.353(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.436(8) . ?
C14 Ti2 2.484(5) . ?
C14 H14 0.9500 . ?
C15 C19 1.440(8) . ?
C15 C16 1.450(7) . ?
C15 Ti1 2.462(6) . ?
C15 Ti2 2.550(5) . ?
C16 C17 1.435(8) . ?
C16 Ti2 2.375(5) . ?
C16 Ti1 2.503(5) . ?
C17 C18 1.409(7) . ?
C17 Ti1 2.376(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.438(8) . ?
C18 Ti1 2.343(5) . ?
C18 H18 0.9500 . ?
C19 Si4 1.874(5) . ?
C19 Ti1 2.387(6) . ?
C20 C21 1.526(10) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.519(10) . ?
C21 Si4 1.890(7) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.521(12) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.564(11) . ?
C24 Si4 1.876(7) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26A C27 1.526(14) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C26B C27 1.55(3) . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27 C28 1.547(9) . ?
C27 Si4 1.883(8) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.542(9) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.542(9) . ?
C30 Si3 1.911(6) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.523(8) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.526(9) . ?
C33 Si3 1.879(6) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.546(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.537(9) . ?
C36 Si3 1.905(6) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.503(10) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40A 1.53(3) . ?
C39 C40B 1.541(19) . ?
C39 Si2 1.884(8) . ?
C39 H39 1.0000 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41A C42 1.429(19) . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C41B C42 1.442(16) . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
C42 C43 1.529(12) . ?
C42 Si2 1.873(8) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C53A C54A 1.692(19) . ?
C53A H53A 0.9800 . ?
C53A H53B 0.9800 . ?
C53A H53C 0.9800 . ?
C54A C55A 1.454(13) . ?
C54A Si1 1.888(12) . ?
C54A H54A 1.0000 . ?
C55A H55A 0.9800 . ?
C55A H55B 0.9800 . ?
C55A H55C 0.9800 . ?
C53B C54B 1.72(3) . ?
C53B H53D 0.9800 . ?
C53B H53E 0.9800 . ?
C53B H53F 0.9800 . ?
C54B Si1 2.08(3) . ?
C54B H54B 1.0000 . ?
C44 C45 1.559(9) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.527(10) . ?
C45 Si2 1.897(7) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47A C48A 1.625(18) . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C47A H47C 0.9800 . ?
C48A C49A 1.42(2) . ?
C48A Si1 1.940(9) . ?
C48A H48A 1.0000 . ?
C49A H49A 0.9800 . ?
C49A H49B 0.9800 . ?
C49A H49C 0.9800 . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?
C49B H49D 0.9800 . ?
C49B H49E 0.9800 . ?
C49B H49F 0.9800 . ?
C50A C51A 1.653(17) . ?
C50A H50A 0.9800 . ?
C50A H50B 0.9800 . ?
C50A H50C 0.9800 . ?
C51A C52A 1.580(18) . ?
C51A Si1 1.854(13) . ?
C51A H51A 1.0000 . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C51B C52B 1.55(4) . ?
C51B Si1 2.09(2) . ?
C51B H51B 1.0000 . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C1A C2B 1.26(2) . ?
C1A C2A 1.291(13) . ?
C1A O1A 1.372(12) . ?
C1A O1B 1.417(17) . ?
C1A Ti1 2.145(6) . ?
C1A Ti2 2.148(5) . ?
C2A C3A 1.300(13) . ?
C2A Ti1 2.304(10) . ?
C2B C3B 1.28(2) . ?
C2B Ti2 2.24(3) . ?
C3A O2A 1.175(9) . ?
C3A O1B 1.547(19) . ?
C3B O2B 1.162(16) . ?
C3B O1A 1.28(2) . ?
O1A Ti2 2.205(10) . ?
O1B Ti1 2.033(19) . ?
Ti1 Ti2 2.4293(14) . ?

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 C4 C10 106.0(5) . . ?
C5 C4 C8 109.8(5) . . ?
C10 C4 C8 144.0(5) . . ?
C5 C4 Ti1 79.7(3) . . ?
C10 C4 Ti1 122.7(4) . . ?
C8 C4 Ti1 68.7(3) . . ?
C5 C4 Ti2 71.3(3) . . ?
C10 C4 Ti2 68.5(3) . . ?
C8 C4 Ti2 127.3(4) . . ?
Ti1 C4 Ti2 59.58(12) . . ?
C6 C5 C4 107.1(5) . . ?
C6 C5 C9 142.0(5) . . ?
C4 C5 C9 110.8(5) . . ?
C6 C5 Ti2 122.5(4) . . ?
C4 C5 Ti2 75.0(3) . . ?
C9 C5 Ti2 69.5(3) . . ?
C6 C5 Ti1 70.2(3) . . ?
C4 C5 Ti1 66.6(3) . . ?
C9 C5 Ti1 126.4(4) . . ?
Ti2 C5 Ti1 58.00(12) . . ?
C7 C6 C5 107.5(5) . . ?
C7 C6 Ti1 68.2(3) . . ?
C5 C6 Ti1 76.6(3) . . ?
C7 C6 H6 126.3 . . ?
C5 C6 H6 126.3 . . ?
Ti1 C6 H6 120.7 . . ?
C6 C7 C8 112.2(5) . . ?
C6 C7 Ti1 78.3(4) . . ?
C8 C7 Ti1 70.1(3) . . ?
C6 C7 H7 123.9 . . ?
C8 C7 H7 123.9 . . ?
Ti1 C7 H7 119.1 . . ?
C7 C8 C4 103.1(5) . . ?
C7 C8 Si1 117.5(4) . . ?
C4 C8 Si1 131.8(4) . . ?
C7 C8 Ti1 73.4(3) . . ?
C4 C8 Ti1 74.9(3) . . ?
Si1 C8 Ti1 139.0(3) . . ?
C11 C9 C5 102.7(5) . . ?
C11 C9 Si2 124.7(4) . . ?
C5 C9 Si2 129.0(4) . . ?
C11 C9 Ti2 71.2(3) . . ?
C5 C9 Ti2 75.4(3) . . ?
Si2 C9 Ti2 133.5(3) . . ?
C11 C10 C4 107.3(5) . . ?
C11 C10 Ti2 71.1(3) . . ?
C4 C10 Ti2 77.4(3) . . ?
C11 C10 H10 126.3 . . ?
C4 C10 H10 126.3 . . ?
Ti2 C10 H10 117.3 . . ?
C10 C11 C9 112.9(5) . . ?
C10 C11 Ti2 74.6(3) . . ?
C9 C11 Ti2 73.8(3) . . ?
C10 C11 H11 123.5 . . ?
C9 C11 H11 123.5 . . ?
Ti2 C11 H11 119.6 . . ?
C13 C12 C16 103.9(4) . . ?
C13 C12 Si3 120.2(4) . . ?
C16 C12 Si3 129.4(4) . . ?
C13 C12 Ti2 74.6(3) . . ?
C16 C12 Ti2 75.2(3) . . ?
Si3 C12 Ti2 136.8(3) . . ?
C14 C13 C12 111.9(5) . . ?
C14 C13 Ti2 78.6(3) . . ?
C12 C13 Ti2 69.2(3) . . ?
C14 C13 H13 124.1 . . ?
C12 C13 H13 124.1 . . ?
Ti2 C13 H13 119.5 . . ?
C13 C14 C15 108.3(5) . . ?
C13 C14 Ti2 68.2(3) . . ?
C15 C14 Ti2 75.9(3) . . ?
C13 C14 H14 125.8 . . ?
C15 C14 H14 125.8 . . ?
Ti2 C14 H14 121.7 . . ?
C14 C15 C19 143.3(5) . . ?
C14 C15 C16 106.4(5) . . ?
C19 C15 C16 110.3(5) . . ?
C14 C15 Ti1 123.8(4) . . ?
C19 C15 Ti1 69.9(3) . . ?
C16 C15 Ti1 74.6(3) . . ?
C14 C15 Ti2 70.9(3) . . ?
C19 C15 Ti2 126.9(4) . . ?
C16 C15 Ti2 66.4(3) . . ?
Ti1 C15 Ti2 57.95(12) . . ?
C17 C16 C15 106.7(5) . . ?
C17 C16 C12 143.7(5) . . ?
C15 C16 C12 109.5(5) . . ?
C17 C16 Ti2 122.1(4) . . ?
C15 C16 Ti2 79.6(3) . . ?
C12 C16 Ti2 68.2(3) . . ?
C17 C16 Ti1 68.1(3) . . ?
C15 C16 Ti1 71.5(3) . . ?
C12 C16 Ti1 126.9(4) . . ?
Ti2 C16 Ti1 59.66(13) . . ?
C18 C17 C16 106.8(5) . . ?
C18 C17 Ti1 71.3(3) . . ?
C16 C17 Ti1 77.8(3) . . ?
C18 C17 H17 126.6 . . ?
C16 C17 H17 126.6 . . ?
Ti1 C17 H17 116.5 . . ?
C17 C18 C19 112.2(5) . . ?
C17 C18 Ti1 73.9(3) . . ?
C19 C18 Ti1 74.0(3) . . ?
C17 C18 H18 123.9 . . ?
C19 C18 H18 123.9 . . ?
Ti1 C18 H18 119.7 . . ?
C18 C19 C15 103.7(5) . . ?
C18 C19 Si4 121.0(4) . . ?
C15 C19 Si4 131.2(4) . . ?
C18 C19 Ti1 70.6(3) . . ?
C15 C19 Ti1 75.6(3) . . ?
Si4 C19 Ti1 134.9(3) . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C20 108.8(7) . . ?
C22 C21 Si4 113.1(5) . . ?
C20 C21 Si4 113.7(5) . . ?
C22 C21 H21 106.9 . . ?
C20 C21 H21 106.9 . . ?
Si4 C21 H21 106.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C23 C24 C25 102.5(7) . . ?
C23 C24 Si4 117.4(5) . . ?
C25 C24 Si4 110.3(5) . . ?
C23 C24 H24 108.8 . . ?
C25 C24 H24 108.8 . . ?
Si4 C24 H24 108.8 . . ?
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 . . ?
C27 C26A H26A 109.5 . . ?
C27 C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C27 C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C27 C26B H26D 109.5 . . ?
C27 C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C27 C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C26A C27 C28 108.4(7) . . ?
C28 C27 C26B 108.7(12) . . ?
C26A C27 Si4 108.0(7) . . ?
C28 C27 Si4 113.9(6) . . ?
C26B C27 Si4 129.5(13) . . ?
C26A C27 H27 108.8 . . ?
C28 C27 H27 108.8 . . ?
Si4 C27 H27 108.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C29 C30 C31 108.7(6) . . ?
C29 C30 Si3 115.7(4) . . ?
C31 C30 Si3 114.0(4) . . ?
C29 C30 H30 105.8 . . ?
C31 C30 H30 105.8 . . ?
Si3 C30 H30 105.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C32 C33 C34 109.4(5) . . ?
C32 C33 Si3 116.1(4) . . ?
C34 C33 Si3 112.7(4) . . ?
C32 C33 H33 105.9 . . ?
C34 C33 H33 105.9 . . ?
Si3 C33 H33 105.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C35 108.0(5) . . ?
C37 C36 Si3 114.1(4) . . ?
C35 C36 Si3 113.1(4) . . ?
C37 C36 H36 107.1 . . ?
C35 C36 H36 107.1 . . ?
Si3 C36 H36 107.1 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C38 C39 C40A 109(2) . . ?
C38 C39 C40B 109(2) . . ?
C38 C39 Si2 114.4(6) . . ?
C40A C39 Si2 107.2(15) . . ?
C40B C39 Si2 121.3(15) . . ?
C38 C39 H39 108.8 . . ?
C40A C39 H39 108.8 . . ?
Si2 C39 H39 108.8 . . ?
C39 C40A H40A 109.5 . . ?
C39 C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
C39 C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C39 C40B H40D 109.5 . . ?
C39 C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C39 C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C42 C41A H41A 109.5 . . ?
C42 C41A H41B 109.5 . . ?
H41A C41A H41B 109.5 . . ?
C42 C41A H41C 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C42 C41B H41D 109.5 . . ?
C42 C41B H41E 109.5 . . ?
H41D C41B H41E 109.5 . . ?
C42 C41B H41F 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
C41A C42 C43 116.3(11) . . ?
C41B C42 C43 112.9(11) . . ?
C41A C42 Si2 126.2(11) . . ?
C41B C42 Si2 119.0(9) . . ?
C43 C42 Si2 110.7(5) . . ?
C41A C42 H42 98.7 . . ?
C43 C42 H42 98.7 . . ?
Si2 C42 H42 98.7 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C54A C53A H53A 109.5 . . ?
C54A C53A H53B 109.5 . . ?
H53A C53A H53B 109.5 . . ?
C54A C53A H53C 109.5 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
C55A C54A C53A 98.0(9) . . ?
C55A C54A Si1 120.2(8) . . ?
C53A C54A Si1 108.2(8) . . ?
C55A C54A H54A 109.9 . . ?
C53A C54A H54A 109.9 . . ?
Si1 C54A H54A 109.9 . . ?
C54A C55A H55A 109.5 . . ?
C54A C55A H55B 109.5 . . ?
H55A C55A H55B 109.5 . . ?
C54A C55A H55C 109.5 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 109.5 . . ?
C54B C53B H53D 109.5 . . ?
C54B C53B H53E 109.5 . . ?
H53D C53B H53E 109.5 . . ?
C54B C53B H53F 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
C53B C54B Si1 42.8(9) . . ?
C53B C54B H54B 126.6 . . ?
Si1 C54B H54B 126.6 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C44 108.9(6) . . ?
C46 C45 Si2 114.4(5) . . ?
C44 C45 Si2 113.4(5) . . ?
C46 C45 H45 106.5 . . ?
C44 C45 H45 106.5 . . ?
Si2 C45 H45 106.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48A C47A H47A 109.5 . . ?
C48A C47A H47B 109.5 . . ?
H47A C47A H47B 109.5 . . ?
C48A C47A H47C 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
C49A C48A C47A 115(2) . . ?
C49A C48A Si1 123(2) . . ?
C47A C48A Si1 89.2(16) . . ?
C49A C48A H48A 109.2 . . ?
C47A C48A H48A 109.2 . . ?
Si1 C48A H48A 109.2 . . ?
C48A C49A H49A 109.5 . . ?
C48A C49A H49B 109.5 . . ?
H49A C49A H49B 109.5 . . ?
C48A C49A H49C 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
H47D C47B H47E 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
H49D C49B H49E 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
C51A C50A H50A 109.5 . . ?
C51A C50A H50B 109.5 . . ?
H50A C50A H50B 109.5 . . ?
C51A C50A H50C 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
C52A C51A C50A 115.0(10) . . ?
C52A C51A Si1 114.8(10) . . ?
C50A C51A Si1 113.7(8) . . ?
C52A C51A H51A 103.8 . . ?
C50A C51A H51A 103.8 . . ?
Si1 C51A H51A 103.8 . . ?
C51A C52A H52A 109.5 . . ?
C51A C52A H52B 109.5 . . ?
H52A C52A H52B 109.5 . . ?
C51A C52A H52C 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
C52B C51B Si1 107(2) . . ?
C52B C51B H51B 111.0 . . ?
Si1 C51B H51B 111.0 . . ?
C51B C52B H52D 109.5 . . ?
C51B C52B H52E 109.5 . . ?
H52D C52B H52E 109.5 . . ?
C51B C52B H52F 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C2B C1A C2A 133.9(16) . . ?
C2B C1A O1A 5(3) . . ?
C2A C1A O1A 137.0(7) . . ?
C2B C1A O1B 146.8(17) . . ?
C2A C1A O1B 16.5(9) . . ?
O1A C1A O1B 150.9(10) . . ?
C2B C1A Ti1 146.0(14) . . ?
C2A C1A Ti1 80.0(5) . . ?
O1A C1A Ti1 142.8(6) . . ?
O1B C1A Ti1 66.0(8) . . ?
C2B C1A Ti2 77.3(14) . . ?
C2A C1A Ti2 148.7(6) . . ?
O1A C1A Ti2 73.9(5) . . ?
O1B C1A Ti2 134.6(8) . . ?
Ti1 C1A Ti2 68.92(17) . . ?
C1A C2A C3A 132.5(10) . . ?
C1A C2A Ti1 66.5(5) . . ?
C3A C2A Ti1 161.0(9) . . ?
C1A C2B C3B 127(3) . . ?
C1A C2B Ti2 69.3(12) . . ?
C3B C2B Ti2 163(2) . . ?
O2A C3A C2A 172.0(10) . . ?
O2A C3A O1B 159.7(11) . . ?
C2A C3A O1B 13.1(10) . . ?
O2B C3B C2B 167(2) . . ?
O2B C3B O1A 161(2) . . ?
C2B C3B O1A 7(2) . . ?
C3B O1A C1A 118.1(12) . . ?
C3B O1A Ti2 172.1(12) . . ?
C1A O1A Ti2 69.4(4) . . ?
C1A O1B C3A 106.1(11) . . ?
C1A O1B Ti1 74.5(9) . . ?
C3A O1B Ti1 167.0(15) . . ?
C51A Si1 C8 110.0(5) . . ?
C8 Si1 C54A 116.5(4) . . ?
C8 Si1 C48A 104.1(3) . . ?
C8 Si1 C54B 108.5(6) . . ?
C8 Si1 C51B 104.5(7) . . ?
C42 Si2 C9 105.1(3) . . ?
C42 Si2 C39 111.6(4) . . ?
C9 Si2 C39 112.0(3) . . ?
C42 Si2 C45 108.4(4) . . ?
C9 Si2 C45 108.4(3) . . ?
C39 Si2 C45 111.2(3) . . ?
C12 Si3 C33 108.3(2) . . ?
C12 Si3 C36 110.0(3) . . ?
C33 Si3 C36 111.4(3) . . ?
C12 Si3 C30 104.7(3) . . ?
C33 Si3 C30 113.6(3) . . ?
C36 Si3 C30 108.7(3) . . ?
C19 Si4 C24 116.8(3) . . ?
C19 Si4 C27 106.7(3) . . ?
C24 Si4 C27 112.6(4) . . ?
C19 Si4 C21 105.5(3) . . ?
C24 Si4 C21 108.6(4) . . ?
C27 Si4 C21 105.8(3) . . ?
O1B Ti1 C1A 39.5(5) . . ?
O1B Ti1 C8 129.4(6) . . ?
C1A Ti1 C8 131.0(2) . . ?
O1B Ti1 C2A 8.1(7) . . ?
C1A Ti1 C2A 33.5(3) . . ?
C8 Ti1 C2A 136.1(3) . . ?
O1B Ti1 C7 93.8(6) . . ?
C1A Ti1 C7 110.7(2) . . ?
C8 Ti1 C7 36.44(19) . . ?
C2A Ti1 C7 101.2(3) . . ?
O1B Ti1 C18 114.9(6) . . ?
C1A Ti1 C18 123.6(2) . . ?
C8 Ti1 C18 104.1(2) . . ?
C2A Ti1 C18 112.6(3) . . ?
C7 Ti1 C18 122.1(2) . . ?
O1B Ti1 C17 145.6(6) . . ?
C1A Ti1 C17 130.0(2) . . ?
C8 Ti1 C17 83.38(19) . . ?
C2A Ti1 C17 140.2(3) . . ?
C7 Ti1 C17 115.9(2) . . ?
C18 Ti1 C17 34.74(18) . . ?
O1B Ti1 C4 123.1(6) . . ?
C1A Ti1 C4 101.2(2) . . ?
C8 Ti1 C4 36.4(2) . . ?
C2A Ti1 C4 124.6(3) . . ?
C7 Ti1 C4 57.77(19) . . ?
C18 Ti1 C4 121.96(19) . . ?
C17 Ti1 C4 88.96(18) . . ?
O1B Ti1 C19 86.1(6) . . ?
C1A Ti1 C19 88.4(2) . . ?
C8 Ti1 C19 139.3(2) . . ?
C2A Ti1 C19 81.4(3) . . ?
C7 Ti1 C19 149.4(2) . . ?
C18 Ti1 C19 35.4(2) . . ?
C17 Ti1 C19 59.48(18) . . ?
C4 Ti1 C19 143.83(19) . . ?
O1B Ti1 Ti2 95.0(5) . . ?
C1A Ti1 Ti2 55.58(15) . . ?
C8 Ti1 Ti2 98.64(14) . . ?
C2A Ti1 Ti2 89.0(3) . . ?
C7 Ti1 Ti2 113.58(15) . . ?
C18 Ti1 Ti2 112.51(15) . . ?
C17 Ti1 Ti2 88.88(14) . . ?
C4 Ti1 Ti2 62.78(14) . . ?
C19 Ti1 Ti2 96.85(15) . . ?
O1B Ti1 C15 94.6(6) . . ?
C1A Ti1 C15 74.5(2) . . ?
C8 Ti1 C15 134.76(19) . . ?
C2A Ti1 C15 87.0(3) . . ?
C7 Ti1 C15 171.14(19) . . ?
C18 Ti1 C15 56.1(2) . . ?
C17 Ti1 C15 57.14(18) . . ?
C4 Ti1 C15 114.78(18) . . ?
C19 Ti1 C15 34.50(19) . . ?
Ti2 Ti1 C15 62.83(13) . . ?
C1A Ti2 O1A 36.7(3) . . ?
C1A Ti2 C2B 33.3(7) . . ?
O1A Ti2 C2B 4.0(13) . . ?
C1A Ti2 C12 131.1(2) . . ?
O1A Ti2 C12 133.3(5) . . ?
C2B Ti2 C12 136.1(15) . . ?
C1A Ti2 C11 123.6(2) . . ?
O1A Ti2 C11 113.1(5) . . ?
C2B Ti2 C11 112.6(14) . . ?
C12 Ti2 C11 104.07(19) . . ?
C1A Ti2 C13 111.1(2) . . ?
O1A Ti2 C13 98.3(5) . . ?
C2B Ti2 C13 101.6(14) . . ?
C12 Ti2 C13 36.12(19) . . ?
C11 Ti2 C13 121.76(19) . . ?
C1A Ti2 C16 101.2(2) . . ?
O1A Ti2 C16 124.5(5) . . ?
C2B Ti2 C16 124.4(13) . . ?
C12 Ti2 C16 36.56(19) . . ?
C11 Ti2 C16 122.07(19) . . ?
C13 Ti2 C16 57.8(2) . . ?
C1A Ti2 C9 88.7(2) . . ?
O1A Ti2 C9 83.0(5) . . ?
C2B Ti2 C9 81.4(15) . . ?
C12 Ti2 C9 139.03(19) . . ?
C11 Ti2 C9 35.09(18) . . ?
C13 Ti2 C9 148.56(19) . . ?
C16 Ti2 C9 144.30(19) . . ?
C1A Ti2 C10 129.8(2) . . ?
O1A Ti2 C10 141.9(5) . . ?
C2B Ti2 C10 139.8(15) . . ?
C12 Ti2 C10 83.78(19) . . ?
C11 Ti2 C10 34.35(19) . . ?
C13 Ti2 C10 115.81(18) . . ?
C16 Ti2 C10 89.49(18) . . ?
C9 Ti2 C10 59.15(19) . . ?
C1A Ti2 Ti1 55.49(16) . . ?
O1A Ti2 Ti1 92.2(3) . . ?
C2B Ti2 Ti1 88.8(7) . . ?
C12 Ti2 Ti1 98.83(14) . . ?
C11 Ti2 Ti1 112.59(15) . . ?
C13 Ti2 Ti1 113.80(15) . . ?
C16 Ti2 Ti1 62.79(14) . . ?
C9 Ti2 Ti1 97.48(14) . . ?
C10 Ti2 Ti1 89.14(14) . . ?
C1A Ti2 C5 74.8(2) . . ?
O1A Ti2 C5 90.7(5) . . ?
C2B Ti2 C5 87.2(14) . . ?
C12 Ti2 C5 134.56(19) . . ?
C11 Ti2 C5 55.90(19) . . ?
C13 Ti2 C5 170.66(19) . . ?
C16 Ti2 C5 114.68(19) . . ?
C9 Ti2 C5 35.10(18) . . ?
C10 Ti2 C5 56.57(18) . . ?
Ti1 Ti2 C5 62.93(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 C4 C5 C6 180.0(4) . . . . ?
C8 C4 C5 C6 4.0(6) . . . . ?
Ti1 C4 C5 C6 -58.7(4) . . . . ?
Ti2 C4 C5 C6 -119.9(4) . . . . ?
C10 C4 C5 C9 0.6(6) . . . . ?
C8 C4 C5 C9 -175.4(4) . . . . ?
Ti1 C4 C5 C9 121.9(4) . . . . ?
Ti2 C4 C5 C9 60.7(4) . . . . ?
C10 C4 C5 Ti2 -60.1(3) . . . . ?
C8 C4 C5 Ti2 123.9(4) . . . . ?
Ti1 C4 C5 Ti2 61.20(11) . . . . ?
C10 C4 C5 Ti1 -121.3(4) . . . . ?
C8 C4 C5 Ti1 62.7(4) . . . . ?
Ti2 C4 C5 Ti1 -61.20(11) . . . . ?
C4 C5 C6 C7 -5.1(6) . . . . ?
C9 C5 C6 C7 174.0(7) . . . . ?
Ti2 C5 C6 C7 -87.9(6) . . . . ?
Ti1 C5 C6 C7 -61.6(4) . . . . ?
C4 C5 C6 Ti1 56.5(4) . . . . ?
C9 C5 C6 Ti1 -124.4(8) . . . . ?
Ti2 C5 C6 Ti1 -26.3(4) . . . . ?
C5 C6 C7 C8 4.5(7) . . . . ?
Ti1 C6 C7 C8 -62.7(4) . . . . ?
C5 C6 C7 Ti1 67.2(4) . . . . ?
C6 C7 C8 C4 -2.0(7) . . . . ?
Ti1 C7 C8 C4 -69.7(4) . . . . ?
C6 C7 C8 Si1 -155.3(4) . . . . ?
Ti1 C7 C8 Si1 137.1(4) . . . . ?
C6 C7 C8 Ti1 67.6(5) . . . . ?
C5 C4 C8 C7 -1.3(6) . . . . ?
C10 C4 C8 C7 -174.7(7) . . . . ?
Ti1 C4 C8 C7 68.5(4) . . . . ?
Ti2 C4 C8 C7 79.9(5) . . . . ?
C5 C4 C8 Si1 146.3(5) . . . . ?
C10 C4 C8 Si1 -27.1(11) . . . . ?
Ti1 C4 C8 Si1 -143.9(5) . . . . ?
Ti2 C4 C8 Si1 -132.5(4) . . . . ?
C5 C4 C8 Ti1 -69.8(4) . . . . ?
C10 C4 C8 Ti1 116.8(8) . . . . ?
Ti2 C4 C8 Ti1 11.4(4) . . . . ?
C6 C5 C9 C11 -176.7(7) . . . . ?
C4 C5 C9 C11 2.3(6) . . . . ?
Ti2 C5 C9 C11 66.4(3) . . . . ?
Ti1 C5 C9 C11 78.0(5) . . . . ?
C6 C5 C9 Si2 -17.8(11) . . . . ?
C4 C5 C9 Si2 161.3(4) . . . . ?
Ti2 C5 C9 Si2 -134.7(5) . . . . ?
Ti1 C5 C9 Si2 -123.0(4) . . . . ?
C6 C5 C9 Ti2 116.9(8) . . . . ?
C4 C5 C9 Ti2 -64.0(4) . . . . ?
Ti1 C5 C9 Ti2 11.7(4) . . . . ?
C5 C4 C10 C11 -3.3(6) . . . . ?
C8 C4 C10 C11 170.2(7) . . . . ?
Ti1 C4 C10 C11 -91.2(5) . . . . ?
Ti2 C4 C10 C11 -65.3(3) . . . . ?
C5 C4 C10 Ti2 62.0(4) . . . . ?
C8 C4 C10 Ti2 -124.5(8) . . . . ?
Ti1 C4 C10 Ti2 -25.9(4) . . . . ?
C4 C10 C11 C9 5.2(6) . . . . ?
Ti2 C10 C11 C9 -64.4(4) . . . . ?
C4 C10 C11 Ti2 69.6(3) . . . . ?
C5 C9 C11 C10 -4.6(6) . . . . ?
Si2 C9 C11 C10 -164.7(4) . . . . ?
Ti2 C9 C11 C10 64.9(4) . . . . ?
C5 C9 C11 Ti2 -69.5(3) . . . . ?
Si2 C9 C11 Ti2 130.4(4) . . . . ?
C16 C12 C13 C14 -2.4(6) . . . . ?
Si3 C12 C13 C14 -156.7(4) . . . . ?
Ti2 C12 C13 C14 67.7(4) . . . . ?
C16 C12 C13 Ti2 -70.1(3) . . . . ?
Si3 C12 C13 Ti2 135.7(4) . . . . ?
C12 C13 C14 C15 4.0(7) . . . . ?
Ti2 C13 C14 C15 65.9(4) . . . . ?
C12 C13 C14 Ti2 -61.9(4) . . . . ?
C13 C14 C15 C19 172.3(7) . . . . ?
Ti2 C14 C15 C19 -126.8(8) . . . . ?
C13 C14 C15 C16 -3.8(6) . . . . ?
Ti2 C14 C15 C16 57.1(4) . . . . ?
C13 C14 C15 Ti1 -85.9(5) . . . . ?
Ti2 C14 C15 Ti1 -25.0(3) . . . . ?
C13 C14 C15 Ti2 -60.9(4) . . . . ?
C14 C15 C16 C17 179.4(5) . . . . ?
C19 C15 C16 C17 1.9(6) . . . . ?
Ti1 C15 C16 C17 -59.2(4) . . . . ?
Ti2 C15 C16 C17 -120.6(4) . . . . ?
C14 C15 C16 C12 2.3(6) . . . . ?
C19 C15 C16 C12 -175.2(5) . . . . ?
Ti1 C15 C16 C12 123.6(4) . . . . ?
Ti2 C15 C16 C12 62.3(4) . . . . ?
C14 C15 C16 Ti2 -60.0(4) . . . . ?
C19 C15 C16 Ti2 122.5(4) . . . . ?
Ti1 C15 C16 Ti2 61.30(11) . . . . ?
C14 C15 C16 Ti1 -121.3(4) . . . . ?
C19 C15 C16 Ti1 61.2(4) . . . . ?
Ti2 C15 C16 Ti1 -61.30(11) . . . . ?
C13 C12 C16 C17 -175.4(7) . . . . ?
Si3 C12 C16 C17 -24.5(11) . . . . ?
Ti2 C12 C16 C17 114.9(8) . . . . ?
C13 C12 C16 C15 0.0(6) . . . . ?
Si3 C12 C16 C15 150.9(4) . . . . ?
Ti2 C12 C16 C15 -69.7(4) . . . . ?
C13 C12 C16 Ti2 69.7(4) . . . . ?
Si3 C12 C16 Ti2 -139.5(5) . . . . ?
C13 C12 C16 Ti1 81.0(5) . . . . ?
Si3 C12 C16 Ti1 -128.1(4) . . . . ?
Ti2 C12 C16 Ti1 11.3(3) . . . . ?
C15 C16 C17 C18 -4.5(6) . . . . ?
C12 C16 C17 C18 170.9(7) . . . . ?
Ti2 C16 C17 C18 -92.6(5) . . . . ?
Ti1 C16 C17 C18 -66.0(4) . . . . ?
C15 C16 C17 Ti1 61.4(4) . . . . ?
C12 C16 C17 Ti1 -123.1(8) . . . . ?
Ti2 C16 C17 Ti1 -26.6(3) . . . . ?
C16 C17 C18 C19 5.7(6) . . . . ?
Ti1 C17 C18 C19 -64.7(4) . . . . ?
C16 C17 C18 Ti1 70.4(4) . . . . ?
C17 C18 C19 C15 -4.4(6) . . . . ?
Ti1 C18 C19 C15 -69.1(4) . . . . ?
C17 C18 C19 Si4 -164.0(4) . . . . ?
Ti1 C18 C19 Si4 131.4(4) . . . . ?
C17 C18 C19 Ti1 64.7(4) . . . . ?
C14 C15 C19 C18 -174.6(7) . . . . ?
C16 C15 C19 C18 1.4(6) . . . . ?
Ti1 C15 C19 C18 65.5(4) . . . . ?
Ti2 C15 C19 C18 76.6(5) . . . . ?
C14 C15 C19 Si4 -18.0(12) . . . . ?
C16 C15 C19 Si4 158.0(4) . . . . ?
Ti1 C15 C19 Si4 -138.0(5) . . . . ?
Ti2 C15 C19 Si4 -126.9(4) . . . . ?
C14 C15 C19 Ti1 119.9(8) . . . . ?
C16 C15 C19 Ti1 -64.1(4) . . . . ?
Ti2 C15 C19 Ti1 11.1(4) . . . . ?
C2B C1A C2A C3A -1(4) . . . . ?
O1A C1A C2A C3A 4(2) . . . . ?
O1B C1A C2A C3A -149(6) . . . . ?
Ti1 C1A C2A C3A -179.1(14) . . . . ?
Ti2 C1A C2A C3A 174.0(8) . . . . ?
C2B C1A C2A Ti1 178(4) . . . . ?
O1A C1A C2A Ti1 -176.7(15) . . . . ?
O1B C1A C2A Ti1 30(5) . . . . ?
Ti2 C1A C2A Ti1 -7.0(11) . . . . ?
C2A C1A C2B C3B 3(8) . . . . ?
O1A C1A C2B C3B -128(35) . . . . ?
O1B C1A C2B C3B 19(10) . . . . ?
Ti1 C1A C2B C3B 179.1(19) . . . . ?
Ti2 C1A C2B C3B -174(6) . . . . ?
C2A C1A C2B Ti2 178(2) . . . . ?
O1A C1A C2B Ti2 47(30) . . . . ?
O1B C1A C2B Ti2 -166(4) . . . . ?
Ti1 C1A C2B Ti2 -6(5) . . . . ?
C1A C2A C3A O1B 143(6) . . . . ?
Ti1 C2A C3A O1B -34(4) . . . . ?
C1A C2B C3B O2B 179(100) . . . . ?
Ti2 C2B C3B O2B 17(27) . . . . ?
C1A C2B C3B O1A 143(30) . . . . ?
Ti2 C2B C3B O1A -19(13) . . . . ?
O2B C3B O1A C1A 174(6) . . . . ?
C2B C3B O1A C1A -30(24) . . . . ?
C2B C1A O1A C3B 45(29) . . . . ?
C2A C1A O1A C3B -8(3) . . . . ?
O1B C1A O1A C3B 7(3) . . . . ?
Ti1 C1A O1A C3B 177.4(11) . . . . ?
Ti2 C1A O1A C3B 177.5(19) . . . . ?
C2B C1A O1A Ti2 -132(31) . . . . ?
C2A C1A O1A Ti2 174.5(13) . . . . ?
O1B C1A O1A Ti2 -170(2) . . . . ?
Ti1 C1A O1A Ti2 -0.1(14) . . . . ?
C2B C1A O1B C3A -26(6) . . . . ?
C2A C1A O1B C3A 20(4) . . . . ?
O1A C1A O1B C3A -20(3) . . . . ?
Ti1 C1A O1B C3A 166.5(15) . . . . ?
Ti2 C1A O1B C3A 173.3(6) . . . . ?
C2B C1A O1B Ti1 168(5) . . . . ?
C2A C1A O1B Ti1 -147(5) . . . . ?
O1A C1A O1B Ti1 173(2) . . . . ?
Ti2 C1A O1B Ti1 6.8(13) . . . . ?
O2A C3A O1B C1A 168(2) . . . . ?
C2A C3A O1B C1A -25(4) . . . . ?
O2A C3A O1B Ti1 -101(6) . . . . ?
C2A C3A O1B Ti1 66(6) . . . . ?
C52A C51A Si1 C8 172.8(9) . . . . ?
C50A C51A Si1 C8 -51.7(9) . . . . ?
C52A C51A Si1 C54A -54.3(12) . . . . ?
C50A C51A Si1 C54A 81.1(10) . . . . ?
C52A C51A Si1 C48A 61.1(11) . . . . ?
C50A C51A Si1 C48A -163.5(8) . . . . ?
C52A C51A Si1 C54B -31(2) . . . . ?
C50A C51A Si1 C54B 104.9(17) . . . . ?
C52A C51A Si1 C51B -97.5(15) . . . . ?
C50A C51A Si1 C51B 37.9(12) . . . . ?
C7 C8 Si1 C51A -31.1(7) . . . . ?
C4 C8 Si1 C51A -175.0(7) . . . . ?
Ti1 C8 Si1 C51A 65.2(6) . . . . ?
C7 C8 Si1 C54A -162.5(6) . . . . ?
C4 C8 Si1 C54A 53.6(8) . . . . ?
Ti1 C8 Si1 C54A -66.2(7) . . . . ?
C7 C8 Si1 C48A 81.6(5) . . . . ?
C4 C8 Si1 C48A -62.4(6) . . . . ?
Ti1 C8 Si1 C48A 177.8(5) . . . . ?
C7 C8 Si1 C54B 165.1(10) . . . . ?
C4 C8 Si1 C54B 21.1(11) . . . . ?
Ti1 C8 Si1 C54B -98.7(10) . . . . ?
C7 C8 Si1 C51B -74.6(8) . . . . ?
C4 C8 Si1 C51B 141.4(9) . . . . ?
Ti1 C8 Si1 C51B 21.6(8) . . . . ?
C55A C54A Si1 C51A 79.4(13) . . . . ?
C53A C54A Si1 C51A -31.7(9) . . . . ?
C55A C54A Si1 C8 -151.0(9) . . . . ?
C53A C54A Si1 C8 97.9(8) . . . . ?
C55A C54A Si1 C48A -35.9(12) . . . . ?
C53A C54A Si1 C48A -147.0(7) . . . . ?
C55A C54A Si1 C54B -69.1(15) . . . . ?
C53A C54A Si1 C54B 179.8(19) . . . . ?
C55A C54A Si1 C51B 106.9(13) . . . . ?
C53A C54A Si1 C51B -4.2(10) . . . . ?
C41A C42 Si2 C9 -155.2(11) . . . . ?
C41B C42 Si2 C9 -77.9(11) . . . . ?
C43 C42 Si2 C9 55.3(7) . . . . ?
C41A C42 Si2 C39 -33.6(12) . . . . ?
C41B C42 Si2 C39 43.6(12) . . . . ?
C43 C42 Si2 C39 176.8(6) . . . . ?
C41A C42 Si2 C45 89.1(12) . . . . ?
C41B C42 Si2 C45 166.4(10) . . . . ?
C43 C42 Si2 C45 -60.5(7) . . . . ?
C11 C9 Si2 C42 46.3(6) . . . . ?
C5 C9 Si2 C42 -108.4(6) . . . . ?
Ti2 C9 Si2 C42 143.0(4) . . . . ?
C11 C9 Si2 C39 -74.9(6) . . . . ?
C5 C9 Si2 C39 130.3(5) . . . . ?
Ti2 C9 Si2 C39 21.7(5) . . . . ?
C11 C9 Si2 C45 162.1(5) . . . . ?
C5 C9 Si2 C45 7.4(6) . . . . ?
Ti2 C9 Si2 C45 -101.3(4) . . . . ?
C38 C39 Si2 C42 -67.7(7) . . . . ?
C40A C39 Si2 C42 53(2) . . . . ?
C40B C39 Si2 C42 66(2) . . . . ?
C38 C39 Si2 C9 49.8(7) . . . . ?
C40A C39 Si2 C9 170.3(19) . . . . ?
C40B C39 Si2 C9 -177(2) . . . . ?
C38 C39 Si2 C45 171.2(6) . . . . ?
C40A C39 Si2 C45 -68.3(19) . . . . ?
C40B C39 Si2 C45 -56(2) . . . . ?
C46 C45 Si2 C42 -166.4(5) . . . . ?
C44 C45 Si2 C42 -40.6(7) . . . . ?
C46 C45 Si2 C9 80.0(5) . . . . ?
C44 C45 Si2 C9 -154.2(5) . . . . ?
C46 C45 Si2 C39 -43.5(6) . . . . ?
C44 C45 Si2 C39 82.4(6) . . . . ?
C13 C12 Si3 C33 171.7(4) . . . . ?
C16 C12 Si3 C33 24.8(6) . . . . ?
Ti2 C12 Si3 C33 -88.4(4) . . . . ?
C13 C12 Si3 C36 -66.4(5) . . . . ?
C16 C12 Si3 C36 146.7(5) . . . . ?
Ti2 C12 Si3 C36 33.5(5) . . . . ?
C13 C12 Si3 C30 50.2(5) . . . . ?
C16 C12 Si3 C30 -96.7(5) . . . . ?
Ti2 C12 Si3 C30 150.1(4) . . . . ?
C32 C33 Si3 C12 156.6(5) . . . . ?
C34 C33 Si3 C12 -76.1(5) . . . . ?
C32 C33 Si3 C36 35.6(6) . . . . ?
C34 C33 Si3 C36 162.9(4) . . . . ?
C32 C33 Si3 C30 -87.6(5) . . . . ?
C34 C33 Si3 C30 39.7(5) . . . . ?
C18 C19 Si4 C24 -158.7(5) . . . . ?
C15 C19 Si4 C24 48.1(7) . . . . ?
Ti1 C19 Si4 C24 -65.7(6) . . . . ?
C18 C19 Si4 C27 -31.7(6) . . . . ?
C15 C19 Si4 C27 175.1(5) . . . . ?
Ti1 C19 Si4 C27 61.3(5) . . . . ?
C18 C19 Si4 C21 80.6(5) . . . . ?
C15 C19 Si4 C21 -72.6(6) . . . . ?
Ti1 C19 Si4 C21 173.6(4) . . . . ?
C23 C24 Si4 C19 -37.5(8) . . . . ?
C25 C24 Si4 C19 -154.3(5) . . . . ?
C23 C24 Si4 C27 -161.5(7) . . . . ?
C25 C24 Si4 C27 81.6(7) . . . . ?
C23 C24 Si4 C21 81.6(7) . . . . ?
C25 C24 Si4 C21 -35.3(7) . . . . ?
C26A C27 Si4 C19 -72.7(7) . . . . ?
C28 C27 Si4 C19 166.9(6) . . . . ?
C26B C27 Si4 C19 -48.0(18) . . . . ?
C26A C27 Si4 C24 56.8(8) . . . . ?
C28 C27 Si4 C24 -63.6(7) . . . . ?
C26B C27 Si4 C24 81.5(18) . . . . ?
C26A C27 Si4 C21 175.3(7) . . . . ?
C28 C27 Si4 C21 54.9(7) . . . . ?
C26B C27 Si4 C21 -160.0(17) . . . . ?
C22 C21 Si4 C19 -61.9(6) . . . . ?
C20 C21 Si4 C19 62.9(6) . . . . ?
C22 C21 Si4 C24 172.2(5) . . . . ?
C20 C21 Si4 C24 -63.1(6) . . . . ?
C22 C21 Si4 C27 51.0(6) . . . . ?
C20 C21 Si4 C27 175.8(5) . . . . ?

_refine_diff_density_max         1.482
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.095

_shelxl_version_number           2013-3


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-pentane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
