# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_exp_10508_autored
_database_code_depnum_ccdc_archive 'CCDC 2284338'
loop_
_audit_author_name
_audit_author_address
'Xianghui Shi'
;Peking University
China
;
_audit_update_record             
;
2023-07-25 deposited with the CCDC.	2023-11-03 downloaded from the CCDC.
;
_audit_creation_date             2023-06-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H57 Li O3 Si2 Ti'
_chemical_formula_sum            'C29 H57 Li O3 Si2 Ti'
_chemical_formula_weight         564.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Ti Si'
_chemical_oxdiff_usercomment     'C H O N Si Li Cl Sc'
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'
Li Li -0.0003 0.0001 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1236(6)
_cell_length_b                   12.2334(5)
_cell_length_c                   15.0490(6)
_cell_angle_alpha                88.008(3)
_cell_angle_beta                 68.826(4)
_cell_angle_gamma                64.750(4)
_cell_volume                     1709.78(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11977
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      30.1970
_cell_measurement_theta_min      2.9250
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.950
_exptl_absorpt_coefficient_mu    0.345
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30506
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.119
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  29.00   0.50    3.24    --   -1.70 -77.00-180.00  106
  2  ω    -87.00 -46.00   0.50    3.24    --   -1.70 -77.00-180.00   82
  3  ω    -47.00  18.00   0.50    3.24    --   -1.70 -38.00 -60.00  130
  4  ω     -4.00  26.00   0.50    3.24    --    1.90  38.00  90.00   60
  5  ω      0.00  91.00   0.50    3.24    --    1.90  19.00 -60.00  182
  6  ω     -9.00  23.00   0.50    3.24    --    1.90  19.00-120.00   64
  7  ω      1.00  27.00   0.50    3.24    --    1.90 -82.00-150.00   52
  8  ω    -86.00 -42.00   0.50    3.24    --    1.90 -82.00-150.00   88
  9  ω     -9.00  62.00   0.50    3.24    --    1.90  57.00 150.00  142
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0473407000
_diffrn_orient_matrix_UB_12      0.0289462000
_diffrn_orient_matrix_UB_13      0.0476757000
_diffrn_orient_matrix_UB_21      0.0582826000
_diffrn_orient_matrix_UB_22      -0.0005407000
_diffrn_orient_matrix_UB_23      0.0094191000
_diffrn_orient_matrix_UB_31      -0.0137069000
_diffrn_orient_matrix_UB_32      0.0579246000
_diffrn_orient_matrix_UB_33      -0.0156617000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6723
_reflns_number_total             7860
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         7860
_refine_ls_number_restraints     910
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0455
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0662P)²+0.8542P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1297
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O2A-C22A = O2A-C25A
 1.45 with sigma of 0.02
 C23-C22A = C24-C23 = C24-C25A
 1.54 with sigma of 0.02
 C19-C18 = C20-C19 = C20-C21
 1.54 with sigma of 0.02
 O1-C21 = O1-C18
 1.45 with sigma of 0.02
 O3-C22 = O3-C25 = O2A-C25A = O2A-C22A
 1.45 with sigma of 0.02
 C22-C23A = C23A-C24A = C23-C22A = C24A-C25 = C25A-C24 = C24-C23
 1.54 with sigma of 0.02
 O0AA-C29 = O2-C29A = O0AA-C26 = O2-C26A
 1.45 with sigma of 0.02
 O0AA-C26 = O2-C26A = O0AA-C29 = O2-C29A
 1.54 with sigma of 0.02
 C29-C28 = C29A-C28A = C27-C28 = C28A-C27A = C27-C26 = C27A-C26A
 1.54 with sigma of 0.02
 O2A-C23 \\sim O2A-C24 \\sim C22A-C25A \\sim C22A-C24 \\sim C23-C25A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O2A \\sim C22A \\sim C23 \\sim C24 \\sim C25A: within 3A with sigma of 0.01 and
sigma for terminal atoms of 0.02
O1 \\sim C18 \\sim C19 \\sim C20 \\sim C21: within 3A with sigma of 0.01 and
sigma for terminal atoms of 0.02
O2A \\sim O3 \\sim C22A \\sim C22 \\sim C23 \\sim C23A \\sim C24A \\sim C24
\\sim C25A \\sim C25: within 3A with sigma of 0.01 and sigma for terminal atoms
of 0.02
O0AA \\sim O2 \\sim C26A \\sim C26 \\sim C27A \\sim C27 \\sim C28 \\sim C28A
\\sim C29A \\sim C29: within 3A with sigma of 0.01 and sigma for terminal atoms
of 0.02
C13 \\sim C13A \\sim C14A \\sim C14 \\sim C15 \\sim C15A \\sim C16 \\sim C16A
\\sim C17 \\sim C17A: within 3A with sigma of 0.01 and sigma for terminal atoms
of 0.02
C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22A \\sim C22 \\sim C23 \\sim C23A
\\sim C24A \\sim C24 \\sim C25A \\sim C25 \\sim C26A \\sim C26 \\sim C27A \\sim
C27 \\sim C28 \\sim C28A \\sim C29A \\sim C29: within 3A with sigma of 0.005
and sigma for terminal atoms of 0.01
O1 \\sim O2A \\sim O0AA \\sim O2 \\sim O3: within 3A with sigma of 0.005 and
sigma for terminal atoms of 0.01
4. Others
 Sof(O3)=Sof(C22)=Sof(H22C)=Sof(H22D)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(C24)=
 Sof(H24C)=Sof(H24D)=Sof(C25)=Sof(H25C)=Sof(H25D)=1-FVAR(1)
 Sof(O2A)=Sof(C22A)=Sof(H22A)=Sof(H22B)=Sof(C23A)=Sof(H23C)=Sof(H23D)=
 Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(C25A)=Sof(H25A)=Sof(H25B)=FVAR(1)
 Sof(O2)=Sof(C26A)=Sof(H26A)=Sof(H26B)=Sof(C27A)=Sof(H27A)=Sof(H27B)=Sof(C28A)=
 Sof(H28C)=Sof(H28D)=Sof(C29A)=Sof(H29A)=Sof(H29B)=1-FVAR(2)
 Sof(O0AA)=Sof(C26)=Sof(H26C)=Sof(H26D)=Sof(C27)=Sof(H27C)=Sof(H27D)=Sof(C28)=
 Sof(H28A)=Sof(H28B)=Sof(C29)=Sof(H29C)=Sof(H29D)=FVAR(2)
 Sof(C16A)=Sof(H16A)=Sof(C15A)=Sof(H15A)=Sof(C14A)=Sof(H14A)=Sof(C13A)=
 Sof(H13A)=Sof(C17A)=Sof(H17A)=1-FVAR(3)
 Sof(C16)=Sof(H16)=Sof(C15)=Sof(H15)=Sof(C14)=Sof(H14)=Sof(C13)=Sof(H13)=
 Sof(C17)=Sof(H17)=FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22A(H22A,
 H22B), C22(H22C,H22D), C23(H23A,H23B), C23A(H23C,H23D), C24A(H24A,H24B),
 C24(H24C,H24D), C25A(H25A,H25B), C25(H25C,H25D), C26A(H26A,H26B), C26(H26C,
 H26D), C27A(H27A,H27B), C27(H27C,H27D), C28(H28A,H28B), C28A(H28C,H28D),
 C29A(H29A,H29B), C29(H29C,H29D)
5.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C15(H15), C14(H14), C13(H13), C17(H17), C16A(H16A), C15A(H15A),
 C14A(H14A), C13A(H13A), C17A(H17A)
5.c Fitted pentagon refined as free rotating group:
 C16(C15,C14,C13,C17), C16A(C15A,C14A,C13A,C17A)
5.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.38259(3) 0.70682(3) 0.79050(2) 0.03070(10) Uani 1 1 d . . . . .
H H 0.225(3) 0.719(2) 0.7985(17) 0.054(6) Uiso 1 1 d . . . . .
HA H 0.328(2) 0.810(2) 0.7174(16) 0.047(6) Uiso 1 1 d . . . . .
Si1 Si 0.64310(6) 0.73468(5) 0.56588(4) 0.04389(15) Uani 1 1 d . . . . .
Si2 Si 0.31060(6) 0.43708(5) 0.82918(4) 0.04341(14) Uani 1 1 d . . . . .
O1 O 0.07198(15) 1.03320(12) 0.72925(10) 0.0475(3) Uani 1 1 d D U . . .
O2A O 0.142(2) 0.7973(12) 0.6081(11) 0.0689(15) Uani 0.547(10) 1 d D U P A 1
O0AA O -0.0701(4) 0.8741(4) 0.8205(3) 0.0549(8) Uani 0.789(8) 1 d D U P A 1
O2 O -0.0824(16) 0.9019(11) 0.8421(9) 0.0503(18) Uani 0.211(8) 1 d D U P A 2
O3 O 0.138(3) 0.7980(15) 0.6147(13) 0.0667(16) Uani 0.453(10) 1 d D U P A 2
C1 C 0.57229(19) 0.64272(17) 0.64850(13) 0.0368(4) Uani 1 1 d . . . . .
H1 H 0.526(2) 0.610(2) 0.6202(16) 0.041(5) Uiso 1 1 d . . . . .
C2 C 0.62359(19) 0.57044(17) 0.71606(13) 0.0385(4) Uani 1 1 d . . . . .
C3 C 0.55119(19) 0.50621(16) 0.77222(12) 0.0375(4) Uani 1 1 d . . . . .
C4 C 0.4238(2) 0.51140(16) 0.76434(13) 0.0358(4) Uani 1 1 d . . . . .
H4 H 0.416(2) 0.5213(19) 0.7004(16) 0.041(6) Uiso 1 1 d . . . . .
C5 C 0.7518(2) 0.5726(2) 0.72950(17) 0.0523(5) Uani 1 1 d . . . . .
H5A H 0.756628 0.649028 0.712441 0.078 Uiso 1 1 calc GR . . . .
H5B H 0.840468 0.503355 0.687875 0.078 Uiso 1 1 calc GR . . . .
H5C H 0.740775 0.566660 0.796857 0.078 Uiso 1 1 calc GR . . . .
C6 C 0.5990(2) 0.4354(2) 0.84813(15) 0.0509(5) Uani 1 1 d . . . . .
H6A H 0.656854 0.465794 0.865961 0.076 Uiso 1 1 calc GR . . . .
H6B H 0.656761 0.348502 0.822152 0.076 Uiso 1 1 calc GR . . . .
H6C H 0.514166 0.446289 0.905156 0.076 Uiso 1 1 calc GR . . . .
C7 C 0.8390(2) 0.6428(3) 0.48561(19) 0.0659(7) Uani 1 1 d . . . . .
H7A H 0.897280 0.618055 0.524995 0.099 Uiso 1 1 calc GR . . . .
H7B H 0.870323 0.692684 0.439043 0.099 Uiso 1 1 calc GR . . . .
H7C H 0.851031 0.569956 0.451188 0.099 Uiso 1 1 calc GR . . . .
C8 C 0.6268(3) 0.8766(2) 0.6236(2) 0.0644(6) Uani 1 1 d . . . . .
H8A H 0.526284 0.926940 0.665927 0.097 Uiso 1 1 calc GR . . . .
H8B H 0.658335 0.922956 0.573551 0.097 Uiso 1 1 calc GR . . . .
H8C H 0.687281 0.854104 0.661433 0.097 Uiso 1 1 calc GR . . . .
C9 C 0.5385(2) 0.7827(2) 0.48652(16) 0.0564(6) Uani 1 1 d . . . . .
H9A H 0.563933 0.711340 0.443388 0.085 Uiso 1 1 calc GR . . . .
H9B H 0.561506 0.842772 0.448270 0.085 Uiso 1 1 calc GR . . . .
H9C H 0.435320 0.819309 0.526299 0.085 Uiso 1 1 calc GR . . . .
C10 C 0.4165(3) 0.2656(2) 0.8110(2) 0.0706(7) Uani 1 1 d . . . . .
H10A H 0.467200 0.235281 0.741953 0.106 Uiso 1 1 calc GR . . . .
H10B H 0.350666 0.229083 0.840116 0.106 Uiso 1 1 calc GR . . . .
H10C H 0.486495 0.243305 0.841514 0.106 Uiso 1 1 calc GR . . . .
C11 C 0.2136(3) 0.4866(3) 0.96297(17) 0.0627(6) Uani 1 1 d . . . . .
H11A H 0.284018 0.468309 0.992711 0.094 Uiso 1 1 calc GR . . . .
H11B H 0.155700 0.442673 0.990066 0.094 Uiso 1 1 calc GR . . . .
H11C H 0.150625 0.574603 0.975799 0.094 Uiso 1 1 calc GR . . . .
C12 C 0.1693(3) 0.4745(2) 0.77804(18) 0.0544(5) Uani 1 1 d . . . . .
H12A H 0.120587 0.563059 0.779340 0.082 Uiso 1 1 calc GR . . . .
H12B H 0.098977 0.446047 0.816553 0.082 Uiso 1 1 calc GR . . . .
H12C H 0.214478 0.434028 0.711450 0.082 Uiso 1 1 calc GR . . . .
C16 C 0.2150(3) 0.8557(4) 0.9295(3) 0.0496(10) Uani 0.652(7) 1 d . U P B 1
H16 H 0.114381 0.889609 0.944820 0.060 Uiso 0.652(7) 1 calc R . P B 1
C15 C 0.2974(4) 0.7495(3) 0.9613(3) 0.0487(10) Uani 0.652(7) 1 d G U P B 1
H15 H 0.261632 0.699823 1.001675 0.058 Uiso 0.652(7) 1 calc R . P B 1
C14 C 0.4428(3) 0.7305(3) 0.9222(3) 0.0486(10) Uani 0.652(7) 1 d G U P B 1
H14 H 0.521316 0.665896 0.931848 0.058 Uiso 0.652(7) 1 calc R . P B 1
C13 C 0.4502(4) 0.8250(4) 0.8663(2) 0.0478(9) Uani 0.652(7) 1 d G U P B 1
H13 H 0.534559 0.834714 0.831837 0.057 Uiso 0.652(7) 1 calc R . P B 1
C17 C 0.3094(5) 0.9024(2) 0.8707(2) 0.0482(9) Uani 0.652(7) 1 d G U P B 1
H17 H 0.283059 0.972976 0.839855 0.058 Uiso 0.652(7) 1 calc R . P B 1
C16A C 0.2050(5) 0.8149(7) 0.9459(5) 0.0501(16) Uani 0.348(7) 1 d . U P B 2
H16A H 0.113771 0.814269 0.970194 0.060 Uiso 0.348(7) 1 calc R . P B 2
C15A C 0.3314(8) 0.7283(5) 0.9572(6) 0.0474(17) Uani 0.348(7) 1 d G U P B 2
H15A H 0.339474 0.659578 0.990408 0.057 Uiso 0.348(7) 1 calc R . P B 2
C14A C 0.4435(5) 0.7624(7) 0.9103(6) 0.0469(15) Uani 0.348(7) 1 d G U P B 2
H14A H 0.539757 0.720581 0.906511 0.056 Uiso 0.348(7) 1 calc R . P B 2
C13A C 0.3864(10) 0.8701(7) 0.8699(4) 0.0489(15) Uani 0.348(7) 1 d G U P B 2
H13A H 0.437835 0.912974 0.834447 0.059 Uiso 0.348(7) 1 calc R . P B 2
C17A C 0.2391(9) 0.9025(4) 0.8920(4) 0.0480(15) Uani 0.348(7) 1 d G U P B 2
H17A H 0.174561 0.970877 0.873805 0.058 Uiso 0.348(7) 1 calc R . P B 2
C18 C 0.1772(3) 1.0714(2) 0.66983(17) 0.0607(6) Uani 1 1 d D U . . .
H18A H 0.155730 1.102557 0.613031 0.073 Uiso 1 1 calc R . . . .
H18B H 0.274639 1.001979 0.647130 0.073 Uiso 1 1 calc R . . . .
C19 C 0.1695(3) 1.1700(3) 0.7305(2) 0.0763(7) Uani 1 1 d D U . . .
H19A H 0.243482 1.136561 0.758851 0.092 Uiso 1 1 calc R . . . .
H19B H 0.183564 1.234092 0.692177 0.092 Uiso 1 1 calc R . . . .
C20 C 0.0243(4) 1.2189(3) 0.8058(3) 0.0935(10) Uani 1 1 d D U . . .
H20A H -0.036371 1.301408 0.795654 0.112 Uiso 1 1 calc R . . . .
H20B H 0.028514 1.224878 0.869981 0.112 Uiso 1 1 calc R . . . .
C21 C -0.0372(3) 1.1337(2) 0.8000(2) 0.0733(7) Uani 1 1 d D U . . .
H21A H -0.068466 1.105628 0.863081 0.088 Uiso 1 1 calc R . . . .
H21B H -0.121550 1.175167 0.781962 0.088 Uiso 1 1 calc R . . . .
C22A C 0.2374(11) 0.6757(9) 0.5582(6) 0.0800(15) Uani 0.547(10) 1 d D U P A 1
H22A H 0.338885 0.661121 0.536664 0.096 Uiso 0.547(10) 1 calc R . P A 1
H22B H 0.223345 0.614796 0.600579 0.096 Uiso 0.547(10) 1 calc R . P A 1
C22 C 0.1962(14) 0.6773(11) 0.5768(8) 0.0807(16) Uani 0.453(10) 1 d D U P A 2
H22C H 0.123400 0.645628 0.596835 0.097 Uiso 0.453(10) 1 calc R . P A 2
H22D H 0.278653 0.624552 0.594048 0.097 Uiso 0.453(10) 1 calc R . P A 2
C23 C 0.2501(13) 0.6920(8) 0.4554(7) 0.0893(16) Uani 0.453(10) 1 d D U P A 2
H23A H 0.355015 0.666532 0.426028 0.107 Uiso 0.453(10) 1 calc R . P A 2
H23B H 0.226562 0.641953 0.420395 0.107 Uiso 0.453(10) 1 calc R . P A 2
C23A C 0.2025(11) 0.6671(6) 0.4788(6) 0.0889(15) Uani 0.547(10) 1 d D U P A 1
H23C H 0.290643 0.615518 0.422858 0.107 Uiso 0.547(10) 1 calc R . P A 1
H23D H 0.135718 0.629299 0.494175 0.107 Uiso 0.547(10) 1 calc R . P A 1
C24A C 0.1390(10) 0.7822(7) 0.4574(5) 0.0855(15) Uani 0.547(10) 1 d D U P A 1
H24A H 0.045747 0.797538 0.454471 0.103 Uiso 0.547(10) 1 calc R . P A 1
H24B H 0.201520 0.790205 0.393770 0.103 Uiso 0.547(10) 1 calc R . P A 1
C24 C 0.1707(12) 0.8196(8) 0.4530(6) 0.0847(16) Uani 0.453(10) 1 d D U P A 2
H24C H 0.124145 0.832457 0.406024 0.102 Uiso 0.453(10) 1 calc R . P A 2
H24D H 0.233187 0.861549 0.437129 0.102 Uiso 0.453(10) 1 calc R . P A 2
C25A C 0.1151(11) 0.8752(6) 0.5350(5) 0.0765(14) Uani 0.547(10) 1 d D U P A 1
H25A H 0.184145 0.910667 0.511497 0.092 Uiso 0.547(10) 1 calc R . P A 1
H25B H 0.015619 0.941675 0.559197 0.092 Uiso 0.547(10) 1 calc R . P A 1
C25 C 0.0574(13) 0.8638(8) 0.5580(7) 0.0857(16) Uani 0.453(10) 1 d D U P A 2
H25C H 0.018134 0.953067 0.574892 0.103 Uiso 0.453(10) 1 calc R . P A 2
H25D H -0.022872 0.843162 0.567305 0.103 Uiso 0.453(10) 1 calc R . P A 2
C26A C -0.1109(14) 0.8001(14) 0.8879(13) 0.0642(16) Uani 0.211(8) 1 d D U P A 2
H26A H -0.049230 0.722141 0.843538 0.077 Uiso 0.211(8) 1 calc R . P A 2
H26B H -0.092780 0.789937 0.948081 0.077 Uiso 0.211(8) 1 calc R . P A 2
C26 C -0.1152(3) 0.8390(4) 0.9168(3) 0.0557(8) Uani 0.789(8) 1 d D U P A 1
H26C H -0.100496 0.883875 0.962205 0.067 Uiso 0.789(8) 1 calc R . P A 1
H26D H -0.058400 0.750322 0.914807 0.067 Uiso 0.789(8) 1 calc R . P A 1
C27A C -0.2562(13) 0.8360(14) 0.9069(13) 0.0622(15) Uani 0.211(8) 1 d D U P A 2
H27A H -0.312335 0.851298 0.977169 0.075 Uiso 0.211(8) 1 calc R . P A 2
H27B H -0.267919 0.771879 0.877647 0.075 Uiso 0.211(8) 1 calc R . P A 2
C27 C -0.2710(4) 0.8704(4) 0.9479(3) 0.0629(9) Uani 0.789(8) 1 d D U P A 1
H27C H -0.283865 0.800329 0.929656 0.076 Uiso 0.789(8) 1 calc R . P A 1
H27D H -0.321457 0.895296 1.018411 0.076 Uiso 0.789(8) 1 calc R . P A 1
C28 C -0.3252(4) 0.9742(4) 0.8953(3) 0.0623(8) Uani 0.789(8) 1 d D U P A 1
H28A H -0.350280 1.052705 0.930402 0.075 Uiso 0.789(8) 1 calc R . P A 1
H28B H -0.410597 0.979179 0.885451 0.075 Uiso 0.789(8) 1 calc R . P A 1
C28A C -0.3087(17) 0.9577(15) 0.8608(12) 0.0633(16) Uani 0.211(8) 1 d D U P A 2
H28C H -0.388043 0.969408 0.840228 0.076 Uiso 0.211(8) 1 calc R . P A 2
H28D H -0.334704 1.031413 0.902628 0.076 Uiso 0.211(8) 1 calc R . P A 2
C29A C -0.1654(16) 0.9164(17) 0.7777(11) 0.0607(15) Uani 0.211(8) 1 d D U P A 2
H29A H -0.161779 0.979466 0.735190 0.073 Uiso 0.211(8) 1 calc R . P A 2
H29B H -0.135516 0.838447 0.739434 0.073 Uiso 0.211(8) 1 calc R . P A 2
C29 C -0.2005(4) 0.9428(5) 0.8018(3) 0.0655(9) Uani 0.789(8) 1 d D U P A 1
H29C H -0.206301 0.892883 0.754491 0.079 Uiso 0.789(8) 1 calc R . P A 1
H29D H -0.200308 1.018017 0.775467 0.079 Uiso 0.789(8) 1 calc R . P A 1
Li1 Li 0.1246(3) 0.8533(3) 0.7382(2) 0.0397(7) 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
Ti1 H 1.66(2) . ?
Ti1 HA 1.70(2) . ?
Ti1 C1 2.2542(18) . ?
Ti1 C2 2.3173(18) . ?
Ti1 C3 2.3159(17) . ?
Ti1 C4 2.2539(18) . ?
Ti1 C16 2.391(3) . ?
Ti1 C15 2.385(4) . ?
Ti1 C14 2.372(4) . ?
Ti1 C13 2.370(3) . ?
Ti1 C17 2.382(3) . ?
Ti1 C15A 2.361(8) . ?
Ti1 C14A 2.352(8) . ?
Ti1 C13A 2.387(5) . ?
Si1 C1 1.8394(19) . ?
Si1 C7 1.891(2) . ?
Si1 C8 1.878(3) . ?
Si1 C9 1.870(2) . ?
Si2 C4 1.842(2) . ?
Si2 C10 1.888(2) . ?
Si2 C11 1.882(2) . ?
Si2 C12 1.873(2) . ?
O1 C18 1.439(3) . ?
O1 C21 1.415(3) . ?
O1 Li1 2.036(3) . ?
O2A C22A 1.435(10) . ?
O2A C25A 1.459(11) . ?
O2A Li1 2.011(14) . ?
O0AA C26 1.466(4) . ?
O0AA C29 1.459(4) . ?
O0AA Li1 1.976(5) . ?
O2 C26A 1.499(12) . ?
O2 C29A 1.523(13) . ?
O2 Li1 2.096(14) . ?
O3 C22 1.380(14) . ?
O3 C25 1.440(15) . ?
O3 Li1 1.932(18) . ?
C1 H1 0.98(2) . ?
C1 C2 1.438(2) . ?
C2 C3 1.408(3) . ?
C2 C5 1.522(3) . ?
C3 C4 1.439(3) . ?
C3 C6 1.522(2) . ?
C4 H4 1.00(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C15 1.4200 . ?
C16 C17 1.4200 . ?
C15 H15 0.9500 . ?
C15 C14 1.4200 . ?
C14 H14 0.9500 . ?
C14 C13 1.4200 . ?
C13 H13 0.9500 . ?
C13 C17 1.4200 . ?
C17 H17 0.9500 . ?
C16A H16A 0.9500 . ?
C16A C15A 1.4200 . ?
C16A C17A 1.4200 . ?
C15A H15A 0.9500 . ?
C15A C14A 1.4200 . ?
C14A H14A 0.9500 . ?
C14A C13A 1.4200 . ?
C13A H13A 0.9500 . ?
C13A C17A 1.4200 . ?
C17A H17A 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.493(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.467(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.490(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22A C23A 1.403(14) . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C22 C23 1.735(16) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.435(9) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C23A C24A 1.367(8) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C24A C25A 1.530(10) . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C24 C25 1.555(15) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C26A C27A 1.398(14) . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
C26 C27 1.493(4) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C27A C28A 1.587(15) . ?
C27 H27C 0.9900 . ?
C27 H27D 0.9900 . ?
C27 C28 1.491(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.491(5) . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C28A C29A 1.509(14) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C29 H29C 0.9900 . ?
C29 H29D 0.9900 . ?
Li1 H 1.96(2) . ?
Li1 HA 2.00(2) . ?

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
H Ti1 HA 73.5(11) . . ?
C1 Ti1 H 121.0(8) . . ?
C1 Ti1 HA 75.1(8) . . ?
C1 Ti1 C2 36.63(6) . . ?
C1 Ti1 C3 65.49(6) . . ?
C1 Ti1 C16 151.28(13) . . ?
C1 Ti1 C15 147.46(11) . . ?
C1 Ti1 C14 113.06(9) . . ?
C1 Ti1 C13 98.43(9) . . ?
C1 Ti1 C17 116.67(13) . . ?
C1 Ti1 C15A 140.02(19) . . ?
C1 Ti1 C14A 110.06(16) . . ?
C1 Ti1 C13A 106.74(17) . . ?
C2 Ti1 H 138.0(8) . . ?
C2 Ti1 HA 111.2(8) . . ?
C2 Ti1 C16 142.26(9) . . ?
C2 Ti1 C15 114.76(11) . . ?
C2 Ti1 C14 85.11(8) . . ?
C2 Ti1 C13 88.72(11) . . ?
C2 Ti1 C17 121.39(14) . . ?
C2 Ti1 C15A 106.63(18) . . ?
C2 Ti1 C14A 86.87(14) . . ?
C2 Ti1 C13A 103.7(2) . . ?
C3 Ti1 H 112.7(8) . . ?
C3 Ti1 HA 137.0(8) . . ?
C3 Ti1 C2 35.38(7) . . ?
C3 Ti1 C16 132.29(11) . . ?
C3 Ti1 C15 97.74(10) . . ?
C3 Ti1 C14 83.36(8) . . ?
C3 Ti1 C13 105.80(13) . . ?
C3 Ti1 C17 139.44(10) . . ?
C3 Ti1 C15A 90.60(14) . . ?
C3 Ti1 C14A 90.70(18) . . ?
C3 Ti1 C13A 121.8(2) . . ?
C4 Ti1 H 76.4(8) . . ?
C4 Ti1 HA 121.7(8) . . ?
C4 Ti1 C1 79.65(7) . . ?
C4 Ti1 C2 65.71(7) . . ?
C4 Ti1 C3 36.66(7) . . ?
C4 Ti1 C16 128.60(13) . . ?
C4 Ti1 C15 103.84(9) . . ?
C4 Ti1 C14 108.85(10) . . ?
C4 Ti1 C13 139.74(12) . . ?
C4 Ti1 C17 161.37(9) . . ?
C4 Ti1 C15A 100.39(14) . . ?
C4 Ti1 C14A 118.6(2) . . ?
C4 Ti1 C13A 153.5(2) . . ?
C16 Ti1 H 76.6(8) . . ?
C16 Ti1 HA 90.6(8) . . ?
C15 Ti1 H 90.8(8) . . ?
C15 Ti1 HA 125.1(8) . . ?
C15 Ti1 C16 34.6 . . ?
C14 Ti1 H 125.6(8) . . ?
C14 Ti1 HA 129.3(8) . . ?
C14 Ti1 C16 57.67(6) . . ?
C14 Ti1 C15 34.73(6) . . ?
C14 Ti1 C17 57.8 . . ?
C13 Ti1 H 133.2(8) . . ?
C13 Ti1 HA 95.8(8) . . ?
C13 Ti1 C16 57.7 . . ?
C13 Ti1 C15 57.78(6) . . ?
C13 Ti1 C14 34.8 . . ?
C13 Ti1 C17 34.8 . . ?
C17 Ti1 H 100.3(8) . . ?
C17 Ti1 HA 73.6(8) . . ?
C17 Ti1 C16 34.6 . . ?
C17 Ti1 C15 57.62(5) . . ?
C15A Ti1 H 97.3(9) . . ?
C15A Ti1 HA 131.8(8) . . ?
C15A Ti1 C13A 57.87(12) . . ?
C14A Ti1 H 128.8(8) . . ?
C14A Ti1 HA 119.2(8) . . ?
C14A Ti1 C15A 35.07(11) . . ?
C14A Ti1 C13A 34.86(8) . . ?
C13A Ti1 H 118.3(9) . . ?
C13A Ti1 HA 84.6(8) . . ?
C1 Si1 C7 111.97(10) . . ?
C1 Si1 C8 116.02(11) . . ?
C1 Si1 C9 106.55(10) . . ?
C8 Si1 C7 107.02(13) . . ?
C9 Si1 C7 107.44(11) . . ?
C9 Si1 C8 107.46(12) . . ?
C4 Si2 C10 112.04(11) . . ?
C4 Si2 C11 116.13(10) . . ?
C4 Si2 C12 107.05(10) . . ?
C11 Si2 C10 106.55(13) . . ?
C12 Si2 C10 107.87(12) . . ?
C12 Si2 C11 106.83(12) . . ?
C18 O1 Li1 120.99(15) . . ?
C21 O1 C18 107.32(17) . . ?
C21 O1 Li1 127.03(18) . . ?
C22A O2A C25A 106.5(9) . . ?
C22A O2A Li1 123.2(8) . . ?
C25A O2A Li1 125.5(9) . . ?
C26 O0AA Li1 127.1(3) . . ?
C29 O0AA C26 106.8(3) . . ?
C29 O0AA Li1 125.6(3) . . ?
C26A O2 C29A 95.0(13) . . ?
C26A O2 Li1 116.5(10) . . ?
C29A O2 Li1 100.5(10) . . ?
C22 O3 C25 103.9(14) . . ?
C22 O3 Li1 124.8(10) . . ?
C25 O3 Li1 128.8(10) . . ?
Ti1 C1 H1 91.6(13) . . ?
Si1 C1 Ti1 128.49(10) . . ?
Si1 C1 H1 109.3(13) . . ?
C2 C1 Ti1 74.07(10) . . ?
C2 C1 Si1 130.62(15) . . ?
C2 C1 H1 113.5(13) . . ?
C1 C2 Ti1 69.30(10) . . ?
C1 C2 C5 117.93(18) . . ?
C3 C2 Ti1 72.26(10) . . ?
C3 C2 C1 120.64(17) . . ?
C3 C2 C5 121.30(17) . . ?
C5 C2 Ti1 128.06(14) . . ?
C2 C3 Ti1 72.36(10) . . ?
C2 C3 C4 121.26(16) . . ?
C2 C3 C6 121.23(18) . . ?
C4 C3 Ti1 69.32(10) . . ?
C4 C3 C6 117.40(17) . . ?
C6 C3 Ti1 128.45(13) . . ?
Ti1 C4 H4 92.4(12) . . ?
Si2 C4 Ti1 128.60(9) . . ?
Si2 C4 H4 106.8(12) . . ?
C3 C4 Ti1 74.01(11) . . ?
C3 C4 Si2 129.54(13) . . ?
C3 C4 H4 117.6(12) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Ti1 C16 H16 121.0 . . ?
C15 C16 Ti1 72.48(14) . . ?
C15 C16 H16 126.0 . . ?
C17 C16 Ti1 72.33(12) . . ?
C17 C16 H16 126.0 . . ?
C17 C16 C15 108.0 . . ?
Ti1 C15 H15 120.7 . . ?
C16 C15 Ti1 72.94(12) . . ?
C16 C15 H15 126.0 . . ?
C14 C15 Ti1 72.12(11) . . ?
C14 C15 C16 108.0 . . ?
C14 C15 H15 126.0 . . ?
Ti1 C14 H14 120.2 . . ?
C15 C14 Ti1 73.15(12) . . ?
C15 C14 H14 126.0 . . ?
C15 C14 C13 108.0 . . ?
C13 C14 Ti1 72.49(13) . . ?
C13 C14 H14 126.0 . . ?
Ti1 C13 H13 120.1 . . ?
C14 C13 Ti1 72.66(14) . . ?
C14 C13 H13 126.0 . . ?
C17 C13 Ti1 73.07(12) . . ?
C17 C13 C14 108.0 . . ?
C17 C13 H13 126.0 . . ?
Ti1 C17 H17 120.6 . . ?
C16 C17 Ti1 73.06(13) . . ?
C16 C17 H17 126.0 . . ?
C13 C17 Ti1 72.15(12) . . ?
C13 C17 C16 108.0 . . ?
C13 C17 H17 126.0 . . ?
Ti1 C16A H16A 121.2 . . ?
C15A C16A Ti1 71.1(3) . . ?
C15A C16A H16A 126.0 . . ?
C17A C16A Ti1 73.5(2) . . ?
C17A C16A H16A 126.0 . . ?
C17A C16A C15A 108.0 . . ?
Ti1 C15A H15A 119.5 . . ?
C16A C15A Ti1 74.2(2) . . ?
C16A C15A H15A 126.0 . . ?
C14A C15A Ti1 72.1(2) . . ?
C14A C15A C16A 108.0 . . ?
C14A C15A H15A 126.0 . . ?
Ti1 C14A H14A 119.1 . . ?
C15A C14A Ti1 72.8(2) . . ?
C15A C14A H14A 126.0 . . ?
C15A C14A C13A 108.0 . . ?
C13A C14A Ti1 73.9(3) . . ?
C13A C14A H14A 126.0 . . ?
Ti1 C13A H13A 120.6 . . ?
C14A C13A Ti1 71.2(3) . . ?
C14A C13A H13A 126.0 . . ?
C17A C13A Ti1 74.0(2) . . ?
C17A C13A C14A 108.0 . . ?
C17A C13A H13A 126.0 . . ?
Ti1 C17A H17A 121.8 . . ?
C16A C17A Ti1 72.3(3) . . ?
C16A C17A H17A 126.0 . . ?
C13A C17A Ti1 71.6(2) . . ?
C13A C17A C16A 108.0 . . ?
C13A C17A H17A 126.0 . . ?
O1 C18 H18A 110.3 . . ?
O1 C18 H18B 110.3 . . ?
O1 C18 C19 106.87(19) . . ?
H18A C18 H18B 108.6 . . ?
C19 C18 H18A 110.3 . . ?
C19 C18 H18B 110.3 . . ?
C18 C19 H19A 110.9 . . ?
C18 C19 H19B 110.9 . . ?
H19A C19 H19B 108.9 . . ?
C20 C19 C18 104.3(2) . . ?
C20 C19 H19A 110.9 . . ?
C20 C19 H19B 110.9 . . ?
C19 C20 H20A 110.2 . . ?
C19 C20 H20B 110.2 . . ?
C19 C20 C21 107.4(2) . . ?
H20A C20 H20B 108.5 . . ?
C21 C20 H20A 110.2 . . ?
C21 C20 H20B 110.2 . . ?
O1 C21 C20 107.4(2) . . ?
O1 C21 H21A 110.2 . . ?
O1 C21 H21B 110.2 . . ?
C20 C21 H21A 110.2 . . ?
C20 C21 H21B 110.2 . . ?
H21A C21 H21B 108.5 . . ?
O2A C22A H22A 110.5 . . ?
O2A C22A H22B 110.5 . . ?
H22A C22A H22B 108.7 . . ?
C23A C22A O2A 106.0(9) . . ?
C23A C22A H22A 110.5 . . ?
C23A C22A H22B 110.5 . . ?
O3 C22 H22C 112.0 . . ?
O3 C22 H22D 112.0 . . ?
O3 C22 C23 99.0(10) . . ?
H22C C22 H22D 109.6 . . ?
C23 C22 H22C 112.0 . . ?
C23 C22 H22D 112.0 . . ?
C22 C23 H23A 110.8 . . ?
C22 C23 H23B 110.8 . . ?
H23A C23 H23B 108.9 . . ?
C24 C23 C22 104.5(7) . . ?
C24 C23 H23A 110.8 . . ?
C24 C23 H23B 110.8 . . ?
C22A C23A H23C 110.0 . . ?
C22A C23A H23D 110.0 . . ?
H23C C23A H23D 108.4 . . ?
C24A C23A C22A 108.3(7) . . ?
C24A C23A H23C 110.0 . . ?
C24A C23A H23D 110.0 . . ?
C23A C24A H24A 109.8 . . ?
C23A C24A H24B 109.8 . . ?
C23A C24A C25A 109.2(6) . . ?
H24A C24A H24B 108.3 . . ?
C25A C24A H24A 109.8 . . ?
C25A C24A H24B 109.8 . . ?
C23 C24 H24C 111.4 . . ?
C23 C24 H24D 111.4 . . ?
C23 C24 C25 101.8(7) . . ?
H24C C24 H24D 109.3 . . ?
C25 C24 H24C 111.4 . . ?
C25 C24 H24D 111.4 . . ?
O2A C25A C24A 100.3(8) . . ?
O2A C25A H25A 111.7 . . ?
O2A C25A H25B 111.7 . . ?
C24A C25A H25A 111.7 . . ?
C24A C25A H25B 111.7 . . ?
H25A C25A H25B 109.5 . . ?
O3 C25 C24 103.3(12) . . ?
O3 C25 H25C 111.1 . . ?
O3 C25 H25D 111.1 . . ?
C24 C25 H25C 111.1 . . ?
C24 C25 H25D 111.1 . . ?
H25C C25 H25D 109.1 . . ?
O2 C26A H26A 110.9 . . ?
O2 C26A H26B 110.9 . . ?
H26A C26A H26B 108.9 . . ?
C27A C26A O2 104.5(12) . . ?
C27A C26A H26A 110.9 . . ?
C27A C26A H26B 110.9 . . ?
O0AA C26 H26C 110.3 . . ?
O0AA C26 H26D 110.3 . . ?
O0AA C26 C27 107.0(3) . . ?
H26C C26 H26D 108.6 . . ?
C27 C26 H26C 110.3 . . ?
C27 C26 H26D 110.3 . . ?
C26A C27A H27A 110.5 . . ?
C26A C27A H27B 110.5 . . ?
C26A C27A C28A 106.1(11) . . ?
H27A C27A H27B 108.7 . . ?
C28A C27A H27A 110.5 . . ?
C28A C27A H27B 110.5 . . ?
C26 C27 H27C 111.0 . . ?
C26 C27 H27D 111.0 . . ?
H27C C27 H27D 109.0 . . ?
C28 C27 C26 103.7(3) . . ?
C28 C27 H27C 111.0 . . ?
C28 C27 H27D 111.0 . . ?
C27 C28 H28A 111.2 . . ?
C27 C28 H28B 111.2 . . ?
C27 C28 C29 103.0(3) . . ?
H28A C28 H28B 109.1 . . ?
C29 C28 H28A 111.2 . . ?
C29 C28 H28B 111.2 . . ?
C27A C28A H28C 113.1 . . ?
C27A C28A H28D 113.1 . . ?
H28C C28A H28D 110.5 . . ?
C29A C28A C27A 93.2(12) . . ?
C29A C28A H28C 113.1 . . ?
C29A C28A H28D 113.1 . . ?
O2 C29A H29A 112.9 . . ?
O2 C29A H29B 112.9 . . ?
C28A C29A O2 94.1(13) . . ?
C28A C29A H29A 112.9 . . ?
C28A C29A H29B 112.9 . . ?
H29A C29A H29B 110.3 . . ?
O0AA C29 C28 107.2(4) . . ?
O0AA C29 H29C 110.3 . . ?
O0AA C29 H29D 110.3 . . ?
C28 C29 H29C 110.3 . . ?
C28 C29 H29D 110.3 . . ?
H29C C29 H29D 108.5 . . ?
Ti1 Li1 H 30.0(7) . . ?
Ti1 Li1 HA 31.8(6) . . ?
H Li1 HA 61.1(9) . . ?
O1 Li1 Ti1 117.24(14) . . ?
O1 Li1 H 141.3(7) . . ?
O1 Li1 HA 93.7(7) . . ?
O1 Li1 O2 89.5(4) . . ?
O2A Li1 Ti1 115.4(5) . . ?
O2A Li1 H 112.8(8) . . ?
O2A Li1 HA 102.5(10) . . ?
O2A Li1 O1 100.5(4) . . ?
O0AA Li1 Ti1 121.50(17) . . ?
O0AA Li1 H 95.0(7) . . ?
O0AA Li1 HA 151.3(7) . . ?
O0AA Li1 O1 97.12(18) . . ?
O0AA Li1 O2A 101.5(8) . . ?
O2 Li1 Ti1 118.9(4) . . ?
O2 Li1 H 95.9(8) . . ?
O2 Li1 HA 144.8(8) . . ?
O3 Li1 Ti1 115.7(6) . . ?
O3 Li1 H 112.4(8) . . ?
O3 Li1 HA 103.5(11) . . ?
O3 Li1 O1 101.2(5) . . ?
O3 Li1 O2 110.2(10) . . ?

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 C1 C2 C3 52.95(16) . . . . ?
Ti1 C1 C2 C5 -123.06(17) . . . . ?
Ti1 C2 C3 C4 51.21(15) . . . . ?
Ti1 C2 C3 C6 -124.77(18) . . . . ?
Ti1 C3 C4 Si2 -127.23(16) . . . . ?
Ti1 C16 C15 C14 64.07(11) . . . . ?
Ti1 C16 C17 C13 -64.16(13) . . . . ?
Ti1 C15 C14 C13 64.60(12) . . . . ?
Ti1 C14 C13 C17 65.03(11) . . . . ?
Ti1 C13 C17 C16 64.76(14) . . . . ?
Ti1 C16A C15A C14A 64.7(2) . . . . ?
Ti1 C16A C17A C13A -63.1(3) . . . . ?
Ti1 C15A C14A C13A 66.1(2) . . . . ?
Ti1 C14A C13A C17A 65.4(2) . . . . ?
Ti1 C13A C17A C16A 63.5(3) . . . . ?
Si1 C1 C2 Ti1 127.45(17) . . . . ?
Si1 C1 C2 C3 -179.61(14) . . . . ?
Si1 C1 C2 C5 4.4(3) . . . . ?
O1 C18 C19 C20 -23.2(3) . . . . ?
O2A C22A C23A C24A 23.8(14) . . . . ?
O0AA C26 C27 C28 -27.7(5) . . . . ?
O2 C26A C27A C28A 5.6(17) . . . . ?
O3 C22 C23 C24 -17.9(16) . . . . ?
C1 C2 C3 Ti1 -51.61(16) . . . . ?
C1 C2 C3 C4 -0.4(3) . . . . ?
C1 C2 C3 C6 -176.38(18) . . . . ?
C2 C3 C4 Ti1 -52.56(16) . . . . ?
C2 C3 C4 Si2 -179.79(14) . . . . ?
C5 C2 C3 Ti1 124.26(18) . . . . ?
C5 C2 C3 C4 175.47(18) . . . . ?
C5 C2 C3 C6 -0.5(3) . . . . ?
C6 C3 C4 Ti1 123.57(16) . . . . ?
C6 C3 C4 Si2 -3.7(3) . . . . ?
C7 Si1 C1 Ti1 156.73(14) . . . . ?
C7 Si1 C1 C2 54.0(2) . . . . ?
C8 Si1 C1 Ti1 33.49(17) . . . . ?
C8 Si1 C1 C2 -69.2(2) . . . . ?
C9 Si1 C1 Ti1 -86.08(14) . . . . ?
C9 Si1 C1 C2 171.20(18) . . . . ?
C10 Si2 C4 Ti1 -159.94(13) . . . . ?
C10 Si2 C4 C3 -58.3(2) . . . . ?
C11 Si2 C4 Ti1 -37.20(17) . . . . ?
C11 Si2 C4 C3 64.5(2) . . . . ?
C12 Si2 C4 Ti1 82.00(14) . . . . ?
C12 Si2 C4 C3 -176.34(17) . . . . ?
C16 C15 C14 Ti1 -64.60(12) . . . . ?
C16 C15 C14 C13 0.0 . . . . ?
C15 C16 C17 Ti1 64.16(13) . . . . ?
C15 C16 C17 C13 0.0 . . . . ?
C15 C14 C13 Ti1 -65.03(11) . . . . ?
C15 C14 C13 C17 0.0 . . . . ?
C14 C13 C17 Ti1 -64.76(14) . . . . ?
C14 C13 C17 C16 0.0 . . . . ?
C17 C16 C15 Ti1 -64.07(11) . . . . ?
C17 C16 C15 C14 0.0 . . . . ?
C16A C15A C14A Ti1 -66.1(2) . . . . ?
C16A C15A C14A C13A 0.0 . . . . ?
C15A C16A C17A Ti1 63.1(3) . . . . ?
C15A C16A C17A C13A 0.0 . . . . ?
C15A C14A C13A Ti1 -65.4(2) . . . . ?
C15A C14A C13A C17A 0.0 . . . . ?
C14A C13A C17A Ti1 -63.5(3) . . . . ?
C14A C13A C17A C16A 0.0 . . . . ?
C17A C16A C15A Ti1 -64.7(2) . . . . ?
C17A C16A C15A C14A 0.0 . . . . ?
C18 O1 C21 C20 -19.4(3) . . . . ?
C18 C19 C20 C21 11.3(4) . . . . ?
C19 C20 C21 O1 4.6(4) . . . . ?
C21 O1 C18 C19 26.9(3) . . . . ?
C22A O2A C25A C24A 26.5(18) . . . . ?
C22A C23A C24A C25A -6.6(10) . . . . ?
C22 O3 C25 C24 -55(2) . . . . ?
C22 C23 C24 C25 -12.7(10) . . . . ?
C23 C24 C25 O3 39.8(15) . . . . ?
C23A C24A C25A O2A -12.5(14) . . . . ?
C25A O2A C22A C23A -32(2) . . . . ?
C25 O3 C22 C23 43(2) . . . . ?
C26A O2 C29A C28A 65.0(14) . . . . ?
C26A C27A C28A C29A 34.3(15) . . . . ?
C26 O0AA C29 C28 13.4(6) . . . . ?
C26 C27 C28 C29 35.0(4) . . . . ?
C27A C28A C29A O2 -59.1(13) . . . . ?
C27 C28 C29 O0AA -30.3(5) . . . . ?
C29A O2 C26A C27A -43.0(16) . . . . ?
C29 O0AA C26 C27 9.0(6) . . . . ?
Li1 O1 C18 C19 -130.6(2) . . . . ?
Li1 O1 C21 C20 136.2(3) . . . . ?
Li1 O2A C22A C23A 171.0(16) . . . . ?
Li1 O2A C25A C24A -177.5(16) . . . . ?
Li1 O0AA C26 C27 -178.6(3) . . . . ?
Li1 O0AA C29 C28 -159.1(4) . . . . ?
Li1 O2 C26A C27A -147.4(11) . . . . ?
Li1 O2 C29A C28A -176.8(10) . . . . ?
Li1 O3 C22 C23 -153.5(19) . . . . ?
Li1 O3 C25 C24 142(2) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.429
_oxdiff_exptl_absorpt_empirical_full_min 0.688
_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_exp_11436_autored
_database_code_depnum_ccdc_archive 'CCDC 2284341'
loop_
_audit_author_name
_audit_author_address
'Xianghui Shi'
;Peking University
China
;
_audit_update_record             
;
2023-07-25 deposited with the CCDC.	2023-11-03 downloaded from the CCDC.
;
_audit_creation_date             2023-06-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H62 N2 Si4 Ti2'
_chemical_formula_sum            'C34 H62 N2 Si4 Ti2'
_chemical_formula_weight         707.01
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Si Ti'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   11.3116(4)
_cell_length_b                   18.0476(6)
_cell_length_c                   19.9174(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.779(3)
_cell_angle_gamma                90
_cell_volume                     4064.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9522
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      29.6950
_cell_measurement_theta_min      2.1640
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.905
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16160
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         2.912
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     44.00  80.00   0.50    7.00    --   -9.60  77.00-180.00   72
  2  ω    -34.00  19.00   0.50    7.00    --   -9.60  77.00-180.00  106
  3  ω    -74.00  20.00   0.50    7.00    --   -9.60 -77.00-150.00  188
  4  ω    -11.00  95.00   0.50    7.00    --    9.60  57.00 -30.00  212
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0602073000
_diffrn_orient_matrix_UB_12      0.0098964000
_diffrn_orient_matrix_UB_13      -0.0035458000
_diffrn_orient_matrix_UB_21      -0.0164263000
_diffrn_orient_matrix_UB_22      0.0378262000
_diffrn_orient_matrix_UB_23      -0.0028131000
_diffrn_orient_matrix_UB_31      0.0067914000
_diffrn_orient_matrix_UB_32      0.0040785000
_diffrn_orient_matrix_UB_33      0.0353108000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4063
_reflns_number_total             4660
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4660
_refine_ls_number_restraints     300
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0301
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0527P)²+2.1401P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0910
_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
C7A \\sim C7 \\sim C8 \\sim C9A \\sim C9: within 3A with sigma of 0.01 and
sigma for terminal atoms of 0.02
C13A \\sim C13 \\sim C14A \\sim C14 \\sim C15A \\sim C15 \\sim C16A \\sim C16
\\sim C17A \\sim C17: within 3A with sigma of 0.01 and sigma for terminal atoms
of 0.02
3. Others
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=1-FVAR(1)
 Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=
 FVAR(1)
 Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16)=
 Sof(C17)=Sof(H17)=1-FVAR(2)
 Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=
 Sof(H16A)=Sof(C17A)=Sof(H17A)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C1(H1), C4(H4)
4.b Aromatic/amide H refined with riding coordinates:
 C13A(H13A), C13(H13), C14A(H14A), C14(H14), C15A(H15A), C15(H15), C16A(H16A),
 C16(H16), C17A(H17A), C17(H17)
4.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7A(H7AA,H7AB,H7AC), C7(H7A,H7B,H7C),
 C8(H8A,H8B,H8C), C9A(H9AA,H9AB,H9AC), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.32472(2) 0.63128(2) 0.69837(2) 0.02522(9) Uani 1 1 d . . . . .
Si1 Si 0.31312(4) 0.52643(3) 0.85041(2) 0.04508(13) Uani 1 1 d . . . . .
Si2 Si 0.57548(4) 0.67040(2) 0.58931(2) 0.03123(11) Uani 1 1 d . . . . .
N1 N 0.26583(9) 0.72277(6) 0.73664(5) 0.0250(2) Uani 1 1 d . . . . .
C1 C 0.40282(13) 0.56914(8) 0.78372(7) 0.0330(3) Uani 1 1 d . . . . .
H1 H 0.461506 0.532420 0.767318 0.040 Uiso 1 1 calc R . . . .
C2 C 0.45626(12) 0.64197(8) 0.78797(7) 0.0313(3) Uani 1 1 d . . . . .
C3 C 0.50784(12) 0.67493(8) 0.73152(7) 0.0298(3) Uani 1 1 d . . . . .
C4 C 0.50958(12) 0.63660(8) 0.66810(7) 0.0279(3) Uani 1 1 d . . . . .
H4 H 0.544693 0.586663 0.677458 0.034 Uiso 1 1 calc R . . . .
C5 C 0.44718(15) 0.68636(11) 0.85222(7) 0.0426(4) Uani 1 1 d . . . . .
H5A H 0.461730 0.738824 0.842835 0.064 Uiso 1 1 calc GR . . . .
H5B H 0.506112 0.668424 0.885472 0.064 Uiso 1 1 calc GR . . . .
H5C H 0.367818 0.680537 0.869893 0.064 Uiso 1 1 calc GR . . . .
C6 C 0.54709(14) 0.75548(9) 0.73402(8) 0.0396(4) Uani 1 1 d . . . . .
H6A H 0.567054 0.771838 0.688849 0.059 Uiso 1 1 calc GR . . . .
H6B H 0.616701 0.760298 0.764238 0.059 Uiso 1 1 calc GR . . . .
H6C H 0.482802 0.786214 0.750600 0.059 Uiso 1 1 calc GR . . . .
C7A C 0.2846(19) 0.4240(9) 0.8186(11) 0.072(4) Uani 0.46(3) 1 d . U P A 1
H7AA H 0.275695 0.423855 0.769542 0.109 Uiso 0.46(3) 1 calc GR . P A 1
H7AB H 0.212300 0.404842 0.838167 0.109 Uiso 0.46(3) 1 calc GR . P A 1
H7AC H 0.351761 0.392647 0.832461 0.109 Uiso 0.46(3) 1 calc GR . P A 1
C7 C 0.2861(19) 0.4297(9) 0.8338(9) 0.072(3) Uani 0.54(3) 1 d . U P A 2
H7A H 0.354961 0.407978 0.812545 0.107 Uiso 0.54(3) 1 calc GR . P A 2
H7B H 0.216347 0.424489 0.803714 0.107 Uiso 0.54(3) 1 calc GR . P A 2
H7C H 0.272142 0.403868 0.876138 0.107 Uiso 0.54(3) 1 calc GR . P A 2
C8 C 0.16930(17) 0.57612(12) 0.85977(11) 0.0563(5) Uani 1 1 d . U . . .
H8A H 0.115524 0.563579 0.821944 0.084 Uiso 1 1 calc GR . . . .
H8B H 0.183295 0.629706 0.860362 0.084 Uiso 1 1 calc GR . . . .
H8C H 0.133778 0.561086 0.901911 0.084 Uiso 1 1 calc GR . . . .
C9A C 0.3809(13) 0.5122(11) 0.9320(7) 0.063(3) Uani 0.46(3) 1 d . U P A 1
H9AA H 0.397324 0.560299 0.953148 0.095 Uiso 0.46(3) 1 calc GR . P A 1
H9AB H 0.455049 0.484856 0.927540 0.095 Uiso 0.46(3) 1 calc GR . P A 1
H9AC H 0.327266 0.483747 0.959832 0.095 Uiso 0.46(3) 1 calc GR . P A 1
C9 C 0.3947(12) 0.5352(7) 0.9384(6) 0.057(2) Uani 0.54(3) 1 d . U P A 2
H9A H 0.363017 0.498334 0.969150 0.085 Uiso 0.54(3) 1 calc GR . P A 2
H9B H 0.382413 0.584976 0.956416 0.085 Uiso 0.54(3) 1 calc GR . P A 2
H9C H 0.479564 0.526528 0.933438 0.085 Uiso 0.54(3) 1 calc GR . P A 2
C10 C 0.57514(15) 0.59097(9) 0.52886(8) 0.0389(3) Uani 1 1 d . . . . .
H10A H 0.604861 0.546424 0.551891 0.058 Uiso 1 1 calc GR . . . .
H10B H 0.626086 0.602786 0.491418 0.058 Uiso 1 1 calc GR . . . .
H10C H 0.494278 0.582132 0.511620 0.058 Uiso 1 1 calc GR . . . .
C11 C 0.49284(19) 0.75012(10) 0.54966(9) 0.0520(4) Uani 1 1 d . . . . .
H11A H 0.525103 0.760816 0.505604 0.078 Uiso 1 1 calc GR . . . .
H11B H 0.501345 0.793924 0.578493 0.078 Uiso 1 1 calc GR . . . .
H11C H 0.408925 0.737261 0.544190 0.078 Uiso 1 1 calc GR . . . .
C12 C 0.73343(15) 0.70036(11) 0.60480(9) 0.0476(4) Uani 1 1 d . . . . .
H12A H 0.778285 0.659901 0.626283 0.071 Uiso 1 1 calc GR . . . .
H12B H 0.735522 0.743883 0.634238 0.071 Uiso 1 1 calc GR . . . .
H12C H 0.768685 0.712902 0.561929 0.071 Uiso 1 1 calc GR . . . .
C13A C 0.1662(12) 0.5442(8) 0.6787(6) 0.0450(16) Uani 0.295(14) 1 d . U P B 1
H13A H 0.130944 0.519113 0.714921 0.054 Uiso 0.295(14) 1 calc R . P B 1
C13 C 0.2008(6) 0.5275(3) 0.6768(3) 0.0444(9) Uani 0.705(14) 1 d . U P B 2
H13 H 0.191498 0.491077 0.710680 0.053 Uiso 0.705(14) 1 calc R . P B 2
C14A C 0.2632(13) 0.5198(7) 0.6439(7) 0.0430(16) Uani 0.295(14) 1 d . U P B 1
H14A H 0.308775 0.476511 0.653023 0.052 Uiso 0.295(14) 1 calc R . P B 1
C14 C 0.2874(5) 0.5275(3) 0.6267(3) 0.0432(9) Uani 0.705(14) 1 d . U P B 2
H14 H 0.345567 0.490364 0.620639 0.052 Uiso 0.705(14) 1 calc R . P B 2
C15A C 0.2805(13) 0.5702(8) 0.5937(8) 0.0423(17) Uani 0.295(14) 1 d . U P B 1
H15A H 0.338033 0.566956 0.560143 0.051 Uiso 0.295(14) 1 calc R . P B 1
C15 C 0.2724(6) 0.5915(4) 0.5878(3) 0.0423(10) Uani 0.705(14) 1 d . U P B 2
H15 H 0.319958 0.605495 0.551399 0.051 Uiso 0.705(14) 1 calc R . P B 2
C16A C 0.2002(13) 0.6260(9) 0.6006(8) 0.0419(17) Uani 0.295(14) 1 d . U P B 1
H16A H 0.195477 0.669005 0.573229 0.050 Uiso 0.295(14) 1 calc R . P B 1
C16 C 0.1754(5) 0.6319(4) 0.6112(3) 0.0447(11) Uani 0.705(14) 1 d . U P B 2
H16 H 0.145199 0.677089 0.593331 0.054 Uiso 0.705(14) 1 calc R . P B 2
C17A C 0.1293(13) 0.6114(8) 0.6514(7) 0.0414(16) Uani 0.295(14) 1 d . U P B 1
H17A H 0.065971 0.641328 0.666041 0.050 Uiso 0.295(14) 1 calc R . P B 1
C17 C 0.1309(4) 0.5918(4) 0.6671(3) 0.0420(10) Uani 0.705(14) 1 d . U P B 2
H17 H 0.065719 0.605959 0.693109 0.050 Uiso 0.705(14) 1 calc R . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 N1 1.9449(11) . ?
Ti1 C1 2.1987(14) . ?
Ti1 C2 2.2959(14) . ?
Ti1 C3 2.2939(14) . ?
Ti1 C4 2.1963(14) . ?
Ti1 C13 2.370(4) . ?
Ti1 C14A 2.381(12) . ?
Ti1 C14 2.385(4) . ?
Ti1 C15 2.374(5) . ?
Ti1 C16A 2.369(15) . ?
Ti1 C16 2.384(5) . ?
Ti1 C17 2.370(5) . ?
Si1 C1 1.8632(15) . ?
Si1 C7A 1.976(19) . ?
Si1 C7 1.802(17) . ?
Si1 C8 1.8721(18) . ?
Si1 C9A 1.793(15) . ?
Si1 C9 1.961(12) . ?
Si2 C4 1.8609(14) . ?
Si2 C10 1.8720(15) . ?
Si2 C11 1.8766(18) . ?
Si2 C12 1.8829(17) . ?
N1 N1 1.179(2) 7_566 ?
C1 H1 1.0000 . ?
C1 C2 1.448(2) . ?
C2 C3 1.414(2) . ?
C2 C5 1.516(2) . ?
C3 C4 1.4408(19) . ?
C3 C6 1.520(2) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13A H13A 0.9500 . ?
C13A C14A 1.388(13) . ?
C13A C17A 1.388(14) . ?
C13 H13 0.9500 . ?
C13 C14 1.420(5) . ?
C13 C17 1.413(5) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.369(17) . ?
C14 H14 0.9500 . ?
C14 C15 1.398(6) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.365(17) . ?
C15 H15 0.9500 . ?
C15 C16 1.409(7) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.336(18) . ?
C16 H16 0.9500 . ?
C16 C17 1.431(7) . ?
C17A H17A 0.9500 . ?
C17 H17 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ti1 C1 105.33(5) . . ?
N1 Ti1 C2 81.12(5) . . ?
N1 Ti1 C3 85.00(5) . . ?
N1 Ti1 C4 114.27(5) . . ?
N1 Ti1 C13 122.26(19) . . ?
N1 Ti1 C14A 142.9(4) . . ?
N1 Ti1 C14 147.66(12) . . ?
N1 Ti1 C15 122.80(17) . . ?
N1 Ti1 C16A 98.9(4) . . ?
N1 Ti1 C16 92.19(15) . . ?
N1 Ti1 C17 91.90(14) . . ?
C1 Ti1 C2 37.52(6) . . ?
C1 Ti1 C3 67.37(6) . . ?
C1 Ti1 C13 87.60(14) . . ?
C1 Ti1 C14A 91.5(3) . . ?
C1 Ti1 C14 96.99(15) . . ?
C1 Ti1 C15 130.21(17) . . ?
C1 Ti1 C16A 146.0(4) . . ?
C1 Ti1 C16 145.45(18) . . ?
C1 Ti1 C17 113.34(19) . . ?
C2 Ti1 C13 124.92(13) . . ?
C2 Ti1 C14A 126.8(3) . . ?
C2 Ti1 C14 129.04(13) . . ?
C2 Ti1 C15 152.06(17) . . ?
C2 Ti1 C16A 175.2(4) . . ?
C2 Ti1 C16 173.20(15) . . ?
C2 Ti1 C17 143.28(16) . . ?
C3 Ti1 C2 35.88(5) . . ?
C3 Ti1 C13 147.90(17) . . ?
C3 Ti1 C14A 132.1(4) . . ?
C3 Ti1 C14 125.70(13) . . ?
C3 Ti1 C15 124.59(16) . . ?
C3 Ti1 C16A 139.4(4) . . ?
C3 Ti1 C16 145.19(19) . . ?
C3 Ti1 C17 176.89(13) . . ?
C4 Ti1 C1 82.61(5) . . ?
C4 Ti1 C2 67.05(5) . . ?
C4 Ti1 C3 37.35(5) . . ?
C4 Ti1 C13 123.21(18) . . ?
C4 Ti1 C14A 100.3(4) . . ?
C4 Ti1 C14 91.29(14) . . ?
C4 Ti1 C15 88.31(16) . . ?
C4 Ti1 C16A 108.8(4) . . ?
C4 Ti1 C16 117.32(18) . . ?
C4 Ti1 C17 145.25(12) . . ?
C13 Ti1 C14 34.76(13) . . ?
C13 Ti1 C15 57.60(18) . . ?
C13 Ti1 C16 58.0(2) . . ?
C15 Ti1 C14 34.17(14) . . ?
C15 Ti1 C16 34.43(16) . . ?
C16A Ti1 C14A 55.5(5) . . ?
C16 Ti1 C14 57.26(19) . . ?
C17 Ti1 C13 34.69(12) . . ?
C17 Ti1 C14 57.39(15) . . ?
C17 Ti1 C15 57.5(2) . . ?
C17 Ti1 C16 35.04(17) . . ?
C1 Si1 C7A 104.2(6) . . ?
C1 Si1 C8 111.53(8) . . ?
C1 Si1 C9 110.6(4) . . ?
C7 Si1 C1 111.3(6) . . ?
C7 Si1 C8 109.8(7) . . ?
C7 Si1 C9 108.3(6) . . ?
C8 Si1 C7A 110.3(6) . . ?
C8 Si1 C9 105.0(4) . . ?
C9A Si1 C1 118.6(5) . . ?
C9A Si1 C7A 102.5(7) . . ?
C9A Si1 C8 109.1(5) . . ?
C4 Si2 C10 107.36(7) . . ?
C4 Si2 C11 113.51(8) . . ?
C4 Si2 C12 111.03(7) . . ?
C10 Si2 C11 108.99(8) . . ?
C10 Si2 C12 107.96(8) . . ?
C11 Si2 C12 107.85(9) . . ?
N1 N1 Ti1 175.89(14) 7_566 . ?
Ti1 C1 H1 109.9 . . ?
Si1 C1 Ti1 123.20(7) . . ?
Si1 C1 H1 109.9 . . ?
C2 C1 Ti1 74.88(8) . . ?
C2 C1 Si1 124.70(11) . . ?
C2 C1 H1 109.9 . . ?
C1 C2 Ti1 67.60(8) . . ?
C1 C2 C5 119.34(13) . . ?
C3 C2 Ti1 71.98(8) . . ?
C3 C2 C1 121.14(13) . . ?
C3 C2 C5 119.30(14) . . ?
C5 C2 Ti1 129.89(10) . . ?
C2 C3 Ti1 72.13(8) . . ?
C2 C3 C4 120.82(13) . . ?
C2 C3 C6 120.22(13) . . ?
C4 C3 Ti1 67.65(8) . . ?
C4 C3 C6 118.42(13) . . ?
C6 C3 Ti1 126.72(10) . . ?
Ti1 C4 H4 106.6 . . ?
Si2 C4 Ti1 130.96(7) . . ?
Si2 C4 H4 106.6 . . ?
C3 C4 Ti1 75.00(8) . . ?
C3 C4 Si2 126.77(11) . . ?
C3 C4 H4 106.6 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7A H7AA 109.5 . . ?
Si1 C7A H7AB 109.5 . . ?
Si1 C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9A H9AA 109.5 . . ?
Si1 C9A H9AB 109.5 . . ?
Si1 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Ti1 C13A H13A 121.0 . . ?
C14A C13A Ti1 72.1(6) . . ?
C14A C13A H13A 125.8 . . ?
C14A C13A C17A 108.3(12) . . ?
C17A C13A Ti1 72.9(7) . . ?
C17A C13A H13A 125.8 . . ?
Ti1 C13 H13 119.8 . . ?
C14 C13 Ti1 73.2(2) . . ?
C14 C13 H13 126.3 . . ?
C17 C13 Ti1 72.6(2) . . ?
C17 C13 H13 126.3 . . ?
C17 C13 C14 107.3(4) . . ?
Ti1 C14A H14A 117.3 . . ?
C13A C14A Ti1 74.2(7) . . ?
C13A C14A H14A 126.7 . . ?
C15A C14A Ti1 74.0(7) . . ?
C15A C14A C13A 106.6(12) . . ?
C15A C14A H14A 126.7 . . ?
Ti1 C14 H14 121.3 . . ?
C13 C14 Ti1 72.1(2) . . ?
C13 C14 H14 125.8 . . ?
C15 C14 Ti1 72.5(3) . . ?
C15 C14 C13 108.4(5) . . ?
C15 C14 H14 125.8 . . ?
Ti1 C15A H15A 120.8 . . ?
C14A C15A Ti1 72.7(8) . . ?
C14A C15A H15A 126.1 . . ?
C16A C15A Ti1 72.2(9) . . ?
C16A C15A C14A 107.9(14) . . ?
C16A C15A H15A 126.1 . . ?
Ti1 C15 H15 119.8 . . ?
C14 C15 Ti1 73.3(3) . . ?
C14 C15 H15 125.5 . . ?
C14 C15 C16 109.0(5) . . ?
C16 C15 Ti1 73.2(3) . . ?
C16 C15 H15 125.5 . . ?
Ti1 C16A H16A 117.4 . . ?
C15A C16A Ti1 74.5(9) . . ?
C15A C16A H16A 124.8 . . ?
C17A C16A Ti1 75.0(9) . . ?
C17A C16A C15A 110.4(15) . . ?
C17A C16A H16A 124.8 . . ?
Ti1 C16 H16 121.0 . . ?
C15 C16 Ti1 72.4(3) . . ?
C15 C16 H16 126.5 . . ?
C15 C16 C17 107.0(5) . . ?
C17 C16 Ti1 71.9(3) . . ?
C17 C16 H16 126.5 . . ?
Ti1 C17A H17A 119.3 . . ?
C13A C17A Ti1 73.5(7) . . ?
C13A C17A H17A 126.6 . . ?
C16A C17A Ti1 72.4(9) . . ?
C16A C17A C13A 106.7(13) . . ?
C16A C17A H17A 126.6 . . ?
Ti1 C17 H17 120.2 . . ?
C13 C17 Ti1 72.7(3) . . ?
C13 C17 C16 108.3(5) . . ?
C13 C17 H17 125.9 . . ?
C16 C17 Ti1 73.0(3) . . ?
C16 C17 H17 125.9 . . ?

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 C1 C2 C3 -50.22(12) . . . . ?
Ti1 C1 C2 C5 124.33(13) . . . . ?
Ti1 C2 C3 C4 -48.88(12) . . . . ?
Ti1 C2 C3 C6 122.64(13) . . . . ?
Ti1 C3 C4 Si2 130.32(12) . . . . ?
Ti1 C13A C14A C15A -67.5(9) . . . . ?
Ti1 C13A C17A C16A 65.4(10) . . . . ?
Ti1 C13 C14 C15 -63.9(3) . . . . ?
Ti1 C13 C17 C16 64.9(3) . . . . ?
Ti1 C14A C15A C16A -64.2(10) . . . . ?
Ti1 C14 C15 C16 -65.0(4) . . . . ?
Ti1 C15A C16A C17A -67.1(10) . . . . ?
Ti1 C15 C16 C17 -64.1(3) . . . . ?
Ti1 C16A C17A C13A -66.1(8) . . . . ?
Ti1 C16 C17 C13 -64.6(3) . . . . ?
Si1 C1 C2 Ti1 -120.19(11) . . . . ?
Si1 C1 C2 C3 -170.41(11) . . . . ?
Si1 C1 C2 C5 4.1(2) . . . . ?
C1 C2 C3 Ti1 48.34(12) . . . . ?
C1 C2 C3 C4 -0.5(2) . . . . ?
C1 C2 C3 C6 170.98(13) . . . . ?
C2 C3 C4 Ti1 50.83(12) . . . . ?
C2 C3 C4 Si2 -178.86(11) . . . . ?
C5 C2 C3 Ti1 -126.21(13) . . . . ?
C5 C2 C3 C4 -175.09(13) . . . . ?
C5 C2 C3 C6 -3.6(2) . . . . ?
C6 C3 C4 Ti1 -120.84(12) . . . . ?
C6 C3 C4 Si2 9.5(2) . . . . ?
C7A Si1 C1 Ti1 92.6(6) . . . . ?
C7A Si1 C1 C2 -173.1(6) . . . . ?
C7 Si1 C1 Ti1 96.8(7) . . . . ?
C7 Si1 C1 C2 -169.0(7) . . . . ?
C8 Si1 C1 Ti1 -26.30(13) . . . . ?
C8 Si1 C1 C2 67.95(15) . . . . ?
C9A Si1 C1 Ti1 -154.2(7) . . . . ?
C9A Si1 C1 C2 -60.0(7) . . . . ?
C9 Si1 C1 Ti1 -142.8(4) . . . . ?
C9 Si1 C1 C2 -48.5(4) . . . . ?
C10 Si2 C4 Ti1 -87.18(10) . . . . ?
C10 Si2 C4 C3 170.06(12) . . . . ?
C11 Si2 C4 Ti1 33.34(12) . . . . ?
C11 Si2 C4 C3 -69.42(15) . . . . ?
C12 Si2 C4 Ti1 155.03(9) . . . . ?
C12 Si2 C4 C3 52.27(15) . . . . ?
C13A C14A C15A Ti1 67.6(8) . . . . ?
C13A C14A C15A C16A 3.5(14) . . . . ?
C13 C14 C15 Ti1 63.6(3) . . . . ?
C13 C14 C15 C16 -1.4(5) . . . . ?
C14A C13A C17A Ti1 -63.8(8) . . . . ?
C14A C13A C17A C16A 1.6(14) . . . . ?
C14A C15A C16A Ti1 64.5(9) . . . . ?
C14A C15A C16A C17A -2.6(16) . . . . ?
C14 C13 C17 Ti1 -65.4(3) . . . . ?
C14 C13 C17 C16 -0.6(5) . . . . ?
C14 C15 C16 Ti1 65.1(3) . . . . ?
C14 C15 C16 C17 1.0(5) . . . . ?
C15A C16A C17A Ti1 66.7(11) . . . . ?
C15A C16A C17A C13A 0.7(15) . . . . ?
C15 C16 C17 Ti1 64.4(4) . . . . ?
C15 C16 C17 C13 -0.3(5) . . . . ?
C17A C13A C14A Ti1 64.3(8) . . . . ?
C17A C13A C14A C15A -3.1(13) . . . . ?
C17 C13 C14 Ti1 65.1(3) . . . . ?
C17 C13 C14 C15 1.2(5) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.488
_oxdiff_exptl_absorpt_empirical_full_min 0.574
_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_exp_10934_autored
_database_code_depnum_ccdc_archive 'CCDC 2284339'
loop_
_audit_author_name
_audit_author_address
'Xianghui Shi'
;Peking University
China
;
_audit_update_record             
;
2023-07-25 deposited with the CCDC.	2023-11-03 downloaded from the CCDC.
;
_audit_creation_date             2023-06-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C17 H32 Si2 Ti)'
_chemical_formula_sum            'C34 H64 Si4 Ti2'
_chemical_formula_weight         681.01
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H Si Ti'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1610(2)
_cell_length_b                   12.0365(2)
_cell_length_c                   15.9464(3)
_cell_angle_alpha                90.1850(10)
_cell_angle_beta                 98.5710(10)
_cell_angle_gamma                101.7520(10)
_cell_volume                     1886.95(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17129
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      30.3970
_cell_measurement_theta_min      2.6360
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.904
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37148
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.409
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.00  13.00   0.50    9.50    --   -1.70 -57.00-120.00  106
  2  ω    -82.00 -56.00   0.50    9.50    --   -1.70 -57.00-120.00   52
  3  ω    -15.00  19.00   0.50    9.50    --   -1.70  38.00  60.00   68
  4  ω    -90.00 -55.00   0.50    9.50    --   -1.70 -38.00  30.00   70
  5  ω    -43.00  -7.00   0.50    9.50    --   -1.70 -38.00  30.00   72
  6  ω    -49.00  10.00   0.50    9.50    --   -1.70 -38.00 -90.00  118
  7  ω    -89.00  28.00   0.50    9.50    --   -1.70 -77.00-180.00  234
  8  ω    -17.00   8.00   0.50    9.50    --    1.70  38.00-120.00   50
  9  ω     33.00  91.00   0.50    9.50    --    1.70  38.00-120.00  116
 10  ω     57.00  91.00   0.50    9.50    --    1.70  57.00 150.00   68
 11  ω      5.00  30.00   0.50    9.50    --    1.70  57.00 150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0642207000
_diffrn_orient_matrix_UB_12      -0.0365818000
_diffrn_orient_matrix_UB_13      0.0001427000
_diffrn_orient_matrix_UB_21      -0.0327878000
_diffrn_orient_matrix_UB_22      0.0426458000
_diffrn_orient_matrix_UB_23      -0.0185327000
_diffrn_orient_matrix_UB_31      0.0024859000
_diffrn_orient_matrix_UB_32      -0.0216882000
_diffrn_orient_matrix_UB_33      -0.0410169000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7635
_reflns_number_total             8634
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         8634
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0269
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0345P)²+0.8451P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0726
_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.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C17(H17), C16(H16), C30(H30), C31(H31),
 C32(H32), C33(H33), C34(H34)
2.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C26(H26A,H26B,H26C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C28(H28A,H28B,H28C), C27(H27A,H27B,H27C), C29(H29A,
 H29B,H29C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.54702(2) 0.89601(2) -0.03857(2) 0.01393(6) Uani 1 1 d . . . . .
H H 0.5863(18) 1.0161(15) 0.0430(11) 0.030(5) Uiso 1 1 d . . . . .
Si1 Si 0.19085(4) 0.72270(3) -0.11562(2) 0.02014(8) Uani 1 1 d . . . . .
Si2 Si 0.75643(4) 0.82126(3) 0.16697(2) 0.02026(8) Uani 1 1 d . . . . .
C1 C 0.36223(13) 0.75888(11) -0.04977(8) 0.0173(2) Uani 1 1 d . . . . .
H1 H 0.3549(17) 0.7850(15) 0.0051(11) 0.026(4) Uiso 1 1 d . . . . .
C2 C 0.46865(13) 0.69582(11) -0.05063(8) 0.0184(3) Uani 1 1 d . . . . .
C3 C 0.59012(14) 0.71792(11) 0.00818(9) 0.0190(3) Uani 1 1 d . . . . .
C4 C 0.61674(13) 0.80412(11) 0.07476(8) 0.0182(2) Uani 1 1 d . . . . .
H4 H 0.5376(19) 0.8182(15) 0.0923(11) 0.030(5) Uiso 1 1 d . . . . .
C5 C 0.45263(16) 0.61067(13) -0.12384(10) 0.0270(3) Uani 1 1 d . . . . .
H5A H 0.470891 0.651216 -0.175420 0.040 Uiso 1 1 calc GR . . . .
H5B H 0.359588 0.565409 -0.132963 0.040 Uiso 1 1 calc GR . . . .
H5C H 0.517067 0.560451 -0.110360 0.040 Uiso 1 1 calc GR . . . .
C6 C 0.70401(15) 0.65720(13) -0.00304(10) 0.0279(3) Uani 1 1 d . . . . .
H6A H 0.706744 0.646703 -0.063678 0.042 Uiso 1 1 calc GR . . . .
H6B H 0.687630 0.582965 0.022958 0.042 Uiso 1 1 calc GR . . . .
H6C H 0.791088 0.702796 0.024367 0.042 Uiso 1 1 calc GR . . . .
C7 C 0.09856(17) 0.57910(15) -0.08751(12) 0.0377(4) Uani 1 1 d . . . . .
H7A H 0.136868 0.519953 -0.111509 0.057 Uiso 1 1 calc GR . . . .
H7B H 0.001805 0.568705 -0.110718 0.057 Uiso 1 1 calc GR . . . .
H7C H 0.108936 0.573838 -0.025645 0.057 Uiso 1 1 calc GR . . . .
C8 C 0.18938(17) 0.72140(15) -0.23320(10) 0.0324(3) Uani 1 1 d . . . . .
H8A H 0.237585 0.795293 -0.249490 0.049 Uiso 1 1 calc GR . . . .
H8B H 0.095159 0.706378 -0.262227 0.049 Uiso 1 1 calc GR . . . .
H8C H 0.234627 0.661851 -0.249407 0.049 Uiso 1 1 calc GR . . . .
C9 C 0.08742(16) 0.82725(16) -0.09082(11) 0.0342(4) Uani 1 1 d . . . . .
H9A H 0.059044 0.812072 -0.035155 0.051 Uiso 1 1 calc GR . . . .
H9B H 0.006777 0.820012 -0.134277 0.051 Uiso 1 1 calc GR . . . .
H9C H 0.142273 0.904413 -0.090056 0.051 Uiso 1 1 calc GR . . . .
C10 C 0.73640(17) 0.68814(14) 0.22948(10) 0.0309(3) Uani 1 1 d . . . . .
H10A H 0.643166 0.667808 0.242084 0.046 Uiso 1 1 calc GR . . . .
H10B H 0.800379 0.701132 0.282695 0.046 Uiso 1 1 calc GR . . . .
H10C H 0.755225 0.626149 0.196226 0.046 Uiso 1 1 calc GR . . . .
C11 C 0.93362(15) 0.85314(16) 0.14012(11) 0.0349(4) Uani 1 1 d . . . . .
H11A H 0.952959 0.784780 0.115214 0.052 Uiso 1 1 calc GR . . . .
H11B H 0.998799 0.877349 0.191825 0.052 Uiso 1 1 calc GR . . . .
H11C H 0.941629 0.913935 0.099303 0.052 Uiso 1 1 calc GR . . . .
C12 C 0.73962(17) 0.93928(14) 0.23858(10) 0.0324(3) Uani 1 1 d . . . . .
H12A H 0.726033 1.005062 0.204846 0.049 Uiso 1 1 calc GR . . . .
H12B H 0.822551 0.960479 0.280204 0.049 Uiso 1 1 calc GR . . . .
H12C H 0.661457 0.914153 0.268209 0.049 Uiso 1 1 calc GR . . . .
C13 C 0.56052(15) 0.90143(13) -0.18452(9) 0.0249(3) Uani 1 1 d . . . . .
H13 H 0.484007 0.864954 -0.223733 0.030 Uiso 1 1 calc R . . . .
C14 C 0.66668(16) 0.85130(12) -0.14505(10) 0.0259(3) Uani 1 1 d . . . . .
H14 H 0.675555 0.775348 -0.154349 0.031 Uiso 1 1 calc R . . . .
C15 C 0.75746(14) 0.93321(13) -0.08941(10) 0.0247(3) Uani 1 1 d . . . . .
H15 H 0.836627 0.921770 -0.053488 0.030 Uiso 1 1 calc R . . . .
C17 C 0.58890(15) 1.01583(12) -0.15499(9) 0.0226(3) Uani 1 1 d . . . . .
H17 H 0.535322 1.070378 -0.171796 0.027 Uiso 1 1 calc R . . . .
C16 C 0.70929(14) 1.03514(12) -0.09682(9) 0.0228(3) Uani 1 1 d . . . . .
H16 H 0.751410 1.105013 -0.067330 0.027 Uiso 1 1 calc R . . . .
Ti2 Ti 0.48333(2) 0.62731(2) 0.49303(2) 0.01339(6) Uani 1 1 d . . . . .
HA H 0.5883(18) 0.5272(15) 0.5353(11) 0.030(5) Uiso 1 1 d . . . . .
Si04 Si 0.86102(4) 0.75929(3) 0.52204(2) 0.02038(8) Uani 1 1 d . . . . .
Si3 Si 0.26102(4) 0.58737(3) 0.27577(2) 0.01988(8) Uani 1 1 d . . . . .
C18 C 0.41525(13) 0.64140(11) 0.35522(8) 0.0177(2) Uani 1 1 d . . . . .
H18 H 0.4804(18) 0.6011(15) 0.3488(11) 0.027(4) Uiso 1 1 d . . . . .
C19 C 0.46897(14) 0.75796(11) 0.38253(8) 0.0189(3) Uani 1 1 d . . . . .
C20 C 0.59651(14) 0.79392(11) 0.43374(8) 0.0187(3) Uani 1 1 d . . . . .
C21 C 0.68386(13) 0.71748(11) 0.46415(8) 0.0176(2) Uani 1 1 d . . . . .
H21 H 0.6765(17) 0.6551(15) 0.4283(11) 0.023(4) Uiso 1 1 d . . . . .
C22 C 0.37588(16) 0.84191(12) 0.36150(10) 0.0274(3) Uani 1 1 d . . . . .
H22A H 0.308556 0.813411 0.311548 0.041 Uiso 1 1 calc GR . . . .
H22B H 0.430170 0.915618 0.349602 0.041 Uiso 1 1 calc GR . . . .
H22C H 0.329085 0.850644 0.409841 0.041 Uiso 1 1 calc GR . . . .
C23 C 0.64078(16) 0.91656(11) 0.46617(10) 0.0264(3) Uani 1 1 d . . . . .
H23A H 0.566273 0.956463 0.450164 0.040 Uiso 1 1 calc GR . . . .
H23B H 0.720312 0.953509 0.441181 0.040 Uiso 1 1 calc GR . . . .
H23C H 0.664354 0.918883 0.528118 0.040 Uiso 1 1 calc GR . . . .
C26 C 0.28217(19) 0.65116(15) 0.17023(10) 0.0374(4) Uani 1 1 d . . . . .
H26A H 0.285385 0.732939 0.174445 0.056 Uiso 1 1 calc GR . . . .
H26B H 0.205200 0.615546 0.127608 0.056 Uiso 1 1 calc GR . . . .
H26C H 0.366978 0.638319 0.153475 0.056 Uiso 1 1 calc GR . . . .
C24 C 0.09765(16) 0.61530(15) 0.30389(11) 0.0335(3) Uani 1 1 d . . . . .
H24A H 0.089105 0.592171 0.362028 0.050 Uiso 1 1 calc GR . . . .
H24B H 0.020908 0.571823 0.264608 0.050 Uiso 1 1 calc GR . . . .
H24C H 0.097591 0.696505 0.299724 0.050 Uiso 1 1 calc GR . . . .
C25 C 0.24333(15) 0.43031(13) 0.26134(10) 0.0272(3) Uani 1 1 d . . . . .
H25A H 0.311595 0.415049 0.227913 0.041 Uiso 1 1 calc GR . . . .
H25B H 0.152134 0.397133 0.231562 0.041 Uiso 1 1 calc GR . . . .
H25C H 0.256993 0.396530 0.316975 0.041 Uiso 1 1 calc GR . . . .
C28 C 0.97609(16) 0.84630(14) 0.45367(11) 0.0325(3) Uani 1 1 d . . . . .
H28A H 0.973100 0.803414 0.400833 0.049 Uiso 1 1 calc GR . . . .
H28B H 1.069477 0.863474 0.484062 0.049 Uiso 1 1 calc GR . . . .
H28C H 0.945623 0.917328 0.440503 0.049 Uiso 1 1 calc GR . . . .
C27 C 0.88068(17) 0.84270(13) 0.62468(10) 0.0305(3) Uani 1 1 d . . . . .
H27A H 0.853277 0.915341 0.613241 0.046 Uiso 1 1 calc GR . . . .
H27B H 0.975941 0.856749 0.651778 0.046 Uiso 1 1 calc GR . . . .
H27C H 0.823071 0.799466 0.662501 0.046 Uiso 1 1 calc GR . . . .
C29 C 0.92652(15) 0.62640(13) 0.54507(10) 0.0271(3) Uani 1 1 d . . . . .
H29A H 0.857218 0.570229 0.567289 0.041 Uiso 1 1 calc GR . . . .
H29B H 1.009171 0.643577 0.587242 0.041 Uiso 1 1 calc GR . . . .
H29C H 0.947460 0.595774 0.492738 0.041 Uiso 1 1 calc GR . . . .
C30 C 0.29030(15) 0.67554(13) 0.53699(9) 0.0255(3) Uani 1 1 d . . . . .
H30 H 0.213207 0.677743 0.495708 0.031 Uiso 1 1 calc R . . . .
C31 C 0.40144(16) 0.76589(12) 0.56179(10) 0.0265(3) Uani 1 1 d . . . . .
H31 H 0.411310 0.840688 0.541268 0.032 Uiso 1 1 calc R . . . .
C32 C 0.49558(15) 0.72647(13) 0.62225(9) 0.0257(3) Uani 1 1 d . . . . .
H32 H 0.581116 0.769038 0.648559 0.031 Uiso 1 1 calc R . . . .
C33 C 0.43968(15) 0.61229(13) 0.63661(9) 0.0243(3) Uani 1 1 d . . . . .
H33 H 0.480545 0.564665 0.675189 0.029 Uiso 1 1 calc R . . . .
C34 C 0.31406(15) 0.58113(12) 0.58450(9) 0.0242(3) Uani 1 1 d . . . . .
H34 H 0.254738 0.508712 0.581551 0.029 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 Ti1 3.1619(4) 2_675 ?
Ti1 H 1.882(18) . ?
Ti1 C1 2.2175(13) . ?
Ti1 C2 2.3763(13) . ?
Ti1 C3 2.3745(13) . ?
Ti1 C4 2.2230(13) . ?
Ti1 C13 2.3520(14) . ?
Ti1 C14 2.3510(14) . ?
Ti1 C15 2.3578(13) . ?
Ti1 C17 2.3897(13) . ?
Ti1 C16 2.3933(13) . ?
Si1 C1 1.8622(13) . ?
Si1 C7 1.8809(17) . ?
Si1 C8 1.8728(16) . ?
Si1 C9 1.8719(16) . ?
Si2 C4 1.8644(14) . ?
Si2 C10 1.8816(16) . ?
Si2 C11 1.8765(16) . ?
Si2 C12 1.8702(16) . ?
C1 H1 0.947(18) . ?
C1 C2 1.4438(18) . ?
C2 C3 1.4119(19) . ?
C2 C5 1.5190(19) . ?
C3 C4 1.4387(19) . ?
C3 C6 1.5201(19) . ?
C4 H4 0.936(19) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.410(2) . ?
C13 C17 1.412(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.411(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.410(2) . ?
C17 H17 0.9500 . ?
C17 C16 1.398(2) . ?
C16 H16 0.9500 . ?
Ti2 Ti2 3.1562(4) 2_666 ?
Ti2 HA 1.833(18) . ?
Ti2 C18 2.2212(13) . ?
Ti2 C19 2.3736(13) . ?
Ti2 C20 2.3737(13) . ?
Ti2 C21 2.2190(13) . ?
Ti2 C30 2.3551(13) . ?
Ti2 C31 2.3458(13) . ?
Ti2 C32 2.3523(14) . ?
Ti2 C33 2.3968(14) . ?
Ti2 C34 2.3997(14) . ?
Si04 C21 1.8651(14) . ?
Si04 C28 1.8817(16) . ?
Si04 C27 1.8807(16) . ?
Si04 C29 1.8711(16) . ?
Si3 C18 1.8633(14) . ?
Si3 C26 1.8754(16) . ?
Si3 C24 1.8756(16) . ?
Si3 C25 1.8723(15) . ?
C18 H18 0.913(18) . ?
C18 C19 1.4385(18) . ?
C19 C20 1.4097(19) . ?
C19 C22 1.5248(18) . ?
C20 C21 1.4410(18) . ?
C20 C23 1.5180(18) . ?
C21 H21 0.926(17) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C31 1.407(2) . ?
C30 C34 1.409(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.408(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.409(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.395(2) . ?
C34 H34 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ti1 Ti1 H 32.6(5) 2_675 . ?
C1 Ti1 Ti1 103.15(4) . 2_675 ?
C1 Ti1 H 123.4(5) . . ?
C1 Ti1 C2 36.43(5) . . ?
C1 Ti1 C3 66.10(5) . . ?
C1 Ti1 C4 83.93(5) . . ?
C1 Ti1 C13 95.93(5) . . ?
C1 Ti1 C14 104.90(5) . . ?
C1 Ti1 C15 138.13(5) . . ?
C1 Ti1 C17 120.26(5) . . ?
C1 Ti1 C16 152.78(5) . . ?
C2 Ti1 Ti1 136.40(3) . 2_675 ?
C2 Ti1 H 140.4(5) . . ?
C2 Ti1 C17 124.74(5) . . ?
C2 Ti1 C16 136.98(5) . . ?
C3 Ti1 Ti1 136.88(3) . 2_675 ?
C3 Ti1 H 117.1(5) . . ?
C3 Ti1 C2 34.58(5) . . ?
C3 Ti1 C17 137.36(5) . . ?
C3 Ti1 C16 123.33(5) . . ?
C4 Ti1 Ti1 103.85(4) . 2_675 ?
C4 Ti1 H 80.8(5) . . ?
C4 Ti1 C2 65.75(5) . . ?
C4 Ti1 C3 36.28(5) . . ?
C4 Ti1 C13 139.22(5) . . ?
C4 Ti1 C14 105.67(5) . . ?
C4 Ti1 C15 95.74(5) . . ?
C4 Ti1 C17 152.10(5) . . ?
C4 Ti1 C16 119.16(5) . . ?
C13 Ti1 Ti1 115.71(4) . 2_675 ?
C13 Ti1 H 129.3(5) . . ?
C13 Ti1 C2 90.32(5) . . ?
C13 Ti1 C3 107.08(5) . . ?
C13 Ti1 C15 58.10(5) . . ?
C13 Ti1 C17 34.64(5) . . ?
C13 Ti1 C16 57.41(5) . . ?
C14 Ti1 Ti1 140.93(4) . 2_675 ?
C14 Ti1 H 131.7(5) . . ?
C14 Ti1 C2 79.85(5) . . ?
C14 Ti1 C3 80.05(5) . . ?
C14 Ti1 C13 34.90(5) . . ?
C14 Ti1 C15 34.87(5) . . ?
C14 Ti1 C17 57.34(5) . . ?
C14 Ti1 C16 57.30(5) . . ?
C15 Ti1 Ti1 117.35(4) . 2_675 ?
C15 Ti1 H 97.6(5) . . ?
C15 Ti1 C2 106.00(5) . . ?
C15 Ti1 C3 89.24(5) . . ?
C15 Ti1 C17 57.30(5) . . ?
C15 Ti1 C16 34.51(5) . . ?
C17 Ti1 Ti1 85.06(3) . 2_675 ?
C17 Ti1 H 94.7(5) . . ?
C17 Ti1 C16 34.00(5) . . ?
C16 Ti1 Ti1 86.01(4) . 2_675 ?
C16 Ti1 H 77.4(5) . . ?
C1 Si1 C7 109.74(7) . . ?
C1 Si1 C8 115.53(7) . . ?
C1 Si1 C9 109.49(7) . . ?
C8 Si1 C7 107.84(8) . . ?
C9 Si1 C7 106.77(9) . . ?
C9 Si1 C8 107.09(8) . . ?
C4 Si2 C10 109.29(7) . . ?
C4 Si2 C11 115.62(7) . . ?
C4 Si2 C12 108.64(7) . . ?
C11 Si2 C10 107.96(8) . . ?
C12 Si2 C10 107.17(8) . . ?
C12 Si2 C11 107.85(8) . . ?
Ti1 C1 H1 84.8(10) . . ?
Si1 C1 Ti1 138.19(7) . . ?
Si1 C1 H1 110.0(11) . . ?
C2 C1 Ti1 77.79(7) . . ?
C2 C1 Si1 125.16(10) . . ?
C2 C1 H1 113.8(11) . . ?
C1 C2 Ti1 65.79(7) . . ?
C1 C2 C5 117.23(12) . . ?
C3 C2 Ti1 72.64(7) . . ?
C3 C2 C1 122.85(12) . . ?
C3 C2 C5 119.63(12) . . ?
C5 C2 Ti1 132.20(10) . . ?
C2 C3 Ti1 72.78(7) . . ?
C2 C3 C4 122.55(12) . . ?
C2 C3 C6 119.62(12) . . ?
C4 C3 Ti1 66.12(7) . . ?
C4 C3 C6 117.57(12) . . ?
C6 C3 Ti1 131.55(10) . . ?
Ti1 C4 H4 82.5(11) . . ?
Si2 C4 Ti1 140.35(7) . . ?
Si2 C4 H4 109.9(11) . . ?
C3 C4 Ti1 77.60(8) . . ?
C3 C4 Si2 125.52(10) . . ?
C3 C4 H4 113.2(11) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Ti1 C13 H13 119.0 . . ?
C14 C13 Ti1 72.51(8) . . ?
C14 C13 H13 126.3 . . ?
C14 C13 C17 107.39(13) . . ?
C17 C13 Ti1 74.14(8) . . ?
C17 C13 H13 126.3 . . ?
Ti1 C14 H14 120.5 . . ?
C13 C14 Ti1 72.59(8) . . ?
C13 C14 H14 125.8 . . ?
C13 C14 C15 108.33(13) . . ?
C15 C14 Ti1 72.83(8) . . ?
C15 C14 H14 125.8 . . ?
Ti1 C15 H15 119.2 . . ?
C14 C15 Ti1 72.31(8) . . ?
C14 C15 H15 126.2 . . ?
C16 C15 Ti1 74.12(8) . . ?
C16 C15 C14 107.53(13) . . ?
C16 C15 H15 126.2 . . ?
Ti1 C17 H17 121.5 . . ?
C13 C17 Ti1 71.22(8) . . ?
C13 C17 H17 125.8 . . ?
C16 C17 Ti1 73.14(8) . . ?
C16 C17 C13 108.38(13) . . ?
C16 C17 H17 125.8 . . ?
Ti1 C16 H16 121.6 . . ?
C15 C16 Ti1 71.37(8) . . ?
C15 C16 H16 125.8 . . ?
C17 C16 Ti1 72.86(8) . . ?
C17 C16 C15 108.34(13) . . ?
C17 C16 H16 125.8 . . ?
Ti2 Ti2 HA 32.3(5) 2_666 . ?
C18 Ti2 Ti2 102.98(4) . 2_666 ?
C18 Ti2 HA 123.0(5) . . ?
C18 Ti2 C19 36.30(5) . . ?
C18 Ti2 C20 65.83(5) . . ?
C18 Ti2 C30 95.51(5) . . ?
C18 Ti2 C31 105.99(5) . . ?
C18 Ti2 C32 139.75(5) . . ?
C18 Ti2 C33 151.47(5) . . ?
C18 Ti2 C34 118.54(5) . . ?
C19 Ti2 Ti2 135.96(3) . 2_666 ?
C19 Ti2 HA 140.0(6) . . ?
C19 Ti2 C20 34.55(5) . . ?
C19 Ti2 C33 137.54(5) . . ?
C19 Ti2 C34 122.85(5) . . ?
C20 Ti2 Ti2 135.99(3) . 2_666 ?
C20 Ti2 HA 116.7(6) . . ?
C20 Ti2 C33 125.26(5) . . ?
C20 Ti2 C34 136.65(5) . . ?
C21 Ti2 Ti2 103.13(4) . 2_666 ?
C21 Ti2 HA 80.3(5) . . ?
C21 Ti2 C18 84.21(5) . . ?
C21 Ti2 C19 66.09(5) . . ?
C21 Ti2 C20 36.37(5) . . ?
C21 Ti2 C30 137.38(5) . . ?
C21 Ti2 C31 104.34(5) . . ?
C21 Ti2 C32 96.00(5) . . ?
C21 Ti2 C33 120.70(5) . . ?
C21 Ti2 C34 152.79(5) . . ?
C30 Ti2 Ti2 118.23(4) . 2_666 ?
C30 Ti2 HA 131.2(5) . . ?
C30 Ti2 C19 88.88(5) . . ?
C30 Ti2 C20 105.44(5) . . ?
C30 Ti2 C33 57.15(5) . . ?
C30 Ti2 C34 34.47(5) . . ?
C31 Ti2 Ti2 141.61(4) . 2_666 ?
C31 Ti2 HA 130.9(6) . . ?
C31 Ti2 C19 80.30(5) . . ?
C31 Ti2 C20 79.72(5) . . ?
C31 Ti2 C30 34.82(5) . . ?
C31 Ti2 C32 34.88(5) . . ?
C31 Ti2 C33 57.24(5) . . ?
C31 Ti2 C34 57.20(5) . . ?
C32 Ti2 Ti2 115.97(4) . 2_666 ?
C32 Ti2 HA 96.4(6) . . ?
C32 Ti2 C19 107.76(5) . . ?
C32 Ti2 C20 90.90(5) . . ?
C32 Ti2 C30 57.97(5) . . ?
C32 Ti2 C33 34.51(5) . . ?
C32 Ti2 C34 57.18(5) . . ?
C33 Ti2 Ti2 85.68(4) . 2_666 ?
C33 Ti2 HA 78.1(5) . . ?
C33 Ti2 C34 33.83(5) . . ?
C34 Ti2 Ti2 86.91(4) . 2_666 ?
C34 Ti2 HA 97.0(5) . . ?
C21 Si04 C28 110.90(7) . . ?
C21 Si04 C27 115.59(7) . . ?
C21 Si04 C29 107.76(6) . . ?
C27 Si04 C28 107.02(7) . . ?
C29 Si04 C28 106.86(7) . . ?
C29 Si04 C27 108.37(7) . . ?
C18 Si3 C26 110.38(7) . . ?
C18 Si3 C24 115.34(7) . . ?
C18 Si3 C25 108.03(6) . . ?
C26 Si3 C24 107.17(8) . . ?
C25 Si3 C26 107.22(8) . . ?
C25 Si3 C24 108.41(7) . . ?
Ti2 C18 H18 84.2(11) . . ?
Si3 C18 Ti2 137.94(7) . . ?
Si3 C18 H18 109.3(11) . . ?
C19 C18 Ti2 77.63(8) . . ?
C19 C18 Si3 126.34(10) . . ?
C19 C18 H18 113.9(11) . . ?
C18 C19 Ti2 66.07(7) . . ?
C18 C19 C22 117.18(12) . . ?
C20 C19 Ti2 72.73(7) . . ?
C20 C19 C18 122.75(12) . . ?
C20 C19 C22 119.79(12) . . ?
C22 C19 Ti2 131.59(10) . . ?
C19 C20 Ti2 72.72(7) . . ?
C19 C20 C21 123.21(12) . . ?
C19 C20 C23 119.56(12) . . ?
C21 C20 Ti2 65.96(7) . . ?
C21 C20 C23 116.98(12) . . ?
C23 C20 Ti2 132.52(10) . . ?
Ti2 C21 H21 84.2(10) . . ?
Si04 C21 Ti2 136.92(7) . . ?
Si04 C21 H21 110.0(10) . . ?
C20 C21 Ti2 77.67(8) . . ?
C20 C21 Si04 125.97(10) . . ?
C20 C21 H21 114.3(10) . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si3 C26 H26A 109.5 . . ?
Si3 C26 H26B 109.5 . . ?
Si3 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si3 C24 H24A 109.5 . . ?
Si3 C24 H24B 109.5 . . ?
Si3 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si3 C25 H25A 109.5 . . ?
Si3 C25 H25B 109.5 . . ?
Si3 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si04 C28 H28A 109.5 . . ?
Si04 C28 H28B 109.5 . . ?
Si04 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si04 C27 H27A 109.5 . . ?
Si04 C27 H27B 109.5 . . ?
Si04 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si04 C29 H29A 109.5 . . ?
Si04 C29 H29B 109.5 . . ?
Si04 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Ti2 C30 H30 119.0 . . ?
C31 C30 Ti2 72.23(8) . . ?
C31 C30 H30 126.2 . . ?
C31 C30 C34 107.58(13) . . ?
C34 C30 Ti2 74.50(8) . . ?
C34 C30 H30 126.2 . . ?
Ti2 C31 H31 120.2 . . ?
C30 C31 Ti2 72.95(8) . . ?
C30 C31 H31 125.9 . . ?
C30 C31 C32 108.28(13) . . ?
C32 C31 Ti2 72.82(8) . . ?
C32 C31 H31 125.9 . . ?
Ti2 C32 H32 118.9 . . ?
C31 C32 Ti2 72.30(8) . . ?
C31 C32 H32 126.3 . . ?
C31 C32 C33 107.48(13) . . ?
C33 C32 Ti2 74.47(8) . . ?
C33 C32 H32 126.3 . . ?
Ti2 C33 H33 121.7 . . ?
C32 C33 Ti2 71.02(8) . . ?
C32 C33 H33 125.8 . . ?
C34 C33 Ti2 73.20(8) . . ?
C34 C33 C32 108.35(13) . . ?
C34 C33 H33 125.8 . . ?
Ti2 C34 H34 121.8 . . ?
C30 C34 Ti2 71.03(8) . . ?
C30 C34 H34 125.9 . . ?
C33 C34 Ti2 72.97(8) . . ?
C33 C34 C30 108.27(13) . . ?
C33 C34 H34 125.9 . . ?

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 C1 C2 C3 47.17(12) . . . . ?
Ti1 C1 C2 C5 -126.65(11) . . . . ?
Ti1 C2 C3 C4 45.52(12) . . . . ?
Ti1 C2 C3 C6 -128.51(13) . . . . ?
Ti1 C3 C4 Si2 -144.26(11) . . . . ?
Ti1 C13 C14 C15 -64.54(10) . . . . ?
Ti1 C13 C17 C16 64.16(10) . . . . ?
Ti1 C14 C15 C16 -66.30(9) . . . . ?
Ti1 C15 C16 C17 -63.94(10) . . . . ?
Ti1 C17 C16 C15 62.97(9) . . . . ?
Si1 C1 C2 Ti1 141.30(11) . . . . ?
Si1 C1 C2 C3 -171.54(10) . . . . ?
Si1 C1 C2 C5 14.64(18) . . . . ?
C1 C2 C3 Ti1 -44.49(12) . . . . ?
C1 C2 C3 C4 1.0(2) . . . . ?
C1 C2 C3 C6 -173.00(13) . . . . ?
C2 C3 C4 Ti1 -48.19(12) . . . . ?
C2 C3 C4 Si2 167.55(10) . . . . ?
C5 C2 C3 Ti1 129.19(12) . . . . ?
C5 C2 C3 C4 174.71(13) . . . . ?
C5 C2 C3 C6 0.7(2) . . . . ?
C6 C3 C4 Ti1 125.95(12) . . . . ?
C6 C3 C4 Si2 -18.30(18) . . . . ?
C7 Si1 C1 Ti1 175.49(11) . . . . ?
C7 Si1 C1 C2 61.95(14) . . . . ?
C8 Si1 C1 Ti1 53.34(13) . . . . ?
C8 Si1 C1 C2 -60.20(14) . . . . ?
C9 Si1 C1 Ti1 -67.62(12) . . . . ?
C9 Si1 C1 C2 178.84(12) . . . . ?
C10 Si2 C4 Ti1 -176.18(11) . . . . ?
C10 Si2 C4 C3 -59.58(14) . . . . ?
C11 Si2 C4 Ti1 -54.17(14) . . . . ?
C11 Si2 C4 C3 62.43(14) . . . . ?
C12 Si2 C4 Ti1 67.20(13) . . . . ?
C12 Si2 C4 C3 -176.20(12) . . . . ?
C13 C14 C15 Ti1 64.38(10) . . . . ?
C13 C14 C15 C16 -1.92(15) . . . . ?
C13 C17 C16 Ti1 -62.92(9) . . . . ?
C13 C17 C16 C15 0.05(15) . . . . ?
C14 C13 C17 Ti1 -65.40(9) . . . . ?
C14 C13 C17 C16 -1.23(15) . . . . ?
C14 C15 C16 Ti1 65.09(9) . . . . ?
C14 C15 C16 C17 1.15(15) . . . . ?
C17 C13 C14 Ti1 66.49(9) . . . . ?
C17 C13 C14 C15 1.95(15) . . . . ?
Ti2 C18 C19 C20 47.82(12) . . . . ?
Ti2 C18 C19 C22 -126.06(11) . . . . ?
Ti2 C19 C20 C21 44.47(12) . . . . ?
Ti2 C19 C20 C23 -129.59(12) . . . . ?
Ti2 C20 C21 Si04 -139.92(11) . . . . ?
Ti2 C30 C31 C32 -64.74(10) . . . . ?
Ti2 C30 C34 C33 63.92(10) . . . . ?
Ti2 C31 C32 C33 -66.72(9) . . . . ?
Ti2 C32 C33 C34 -64.14(10) . . . . ?
Ti2 C33 C34 C30 -62.67(10) . . . . ?
Si3 C18 C19 Ti2 141.46(11) . . . . ?
Si3 C18 C19 C20 -170.71(10) . . . . ?
Si3 C18 C19 C22 15.41(18) . . . . ?
C18 C19 C20 Ti2 -45.18(12) . . . . ?
C18 C19 C20 C21 -0.7(2) . . . . ?
C18 C19 C20 C23 -174.77(13) . . . . ?
C19 C20 C21 Ti2 -47.09(12) . . . . ?
C19 C20 C21 Si04 172.99(10) . . . . ?
C22 C19 C20 Ti2 128.54(12) . . . . ?
C22 C19 C20 C21 173.01(13) . . . . ?
C22 C19 C20 C23 -1.04(19) . . . . ?
C23 C20 C21 Ti2 127.11(11) . . . . ?
C23 C20 C21 Si04 -12.81(18) . . . . ?
C26 Si3 C18 Ti2 175.29(10) . . . . ?
C26 Si3 C18 C19 60.57(14) . . . . ?
C24 Si3 C18 Ti2 53.67(13) . . . . ?
C24 Si3 C18 C19 -61.05(14) . . . . ?
C25 Si3 C18 Ti2 -67.77(12) . . . . ?
C25 Si3 C18 C19 177.51(12) . . . . ?
C28 Si04 C21 Ti2 -175.72(10) . . . . ?
C28 Si04 C21 C20 -62.79(13) . . . . ?
C27 Si04 C21 Ti2 -53.70(12) . . . . ?
C27 Si04 C21 C20 59.23(14) . . . . ?
C29 Si04 C21 Ti2 67.65(11) . . . . ?
C29 Si04 C21 C20 -179.42(11) . . . . ?
C30 C31 C32 Ti2 64.83(10) . . . . ?
C30 C31 C32 C33 -1.90(16) . . . . ?
C31 C30 C34 Ti2 -65.15(9) . . . . ?
C31 C30 C34 C33 -1.23(15) . . . . ?
C31 C32 C33 Ti2 65.27(10) . . . . ?
C31 C32 C33 C34 1.13(15) . . . . ?
C32 C33 C34 Ti2 62.73(9) . . . . ?
C32 C33 C34 C30 0.06(15) . . . . ?
C34 C30 C31 Ti2 66.67(10) . . . . ?
C34 C30 C31 C32 1.93(16) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.296
_oxdiff_exptl_absorpt_empirical_full_min 0.766
_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_exp_11128_autored
_database_code_depnum_ccdc_archive 'CCDC 2284340'
loop_
_audit_author_name
_audit_author_address
'Xianghui Shi'
;Peking University
China
;
_audit_update_record             
;
2023-07-25 deposited with the CCDC.	2023-11-03 downloaded from the CCDC.
;
_audit_creation_date             2023-06-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C17 H31 N Si2 Ti), C16 H32 Li O4'
_chemical_formula_sum            'C50 H94 Li N2 O4 Si4 Ti2'
_chemical_formula_weight         1002.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H Si  N Ti'
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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7595(3)
_cell_length_b                   10.7982(2)
_cell_length_c                   26.3640(7)
_cell_angle_alpha                80.790(2)
_cell_angle_beta                 84.849(2)
_cell_angle_gamma                80.477(2)
_cell_volume                     2975.59(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10795
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      28.0310
_cell_measurement_theta_min      2.3120
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.955
_exptl_absorpt_coefficient_mu    0.387
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1086
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            37625
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.303
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00  72.00   0.50    7.00    --  -16.80  77.00 120.00  244
  2  ω    -38.00  52.00   0.50    7.00    --  -16.80  38.00 -90.00  180
  3  ω    -60.00  40.00   0.50    7.00    --  -16.80  82.00 150.00  200
  4  ω    -26.00   0.00   0.50    7.00    --  -16.80 -77.00-150.00   52
  5  ω    -46.00  66.00   0.50    7.00    --  -16.80  57.00  30.00  224
  6  ω    -21.00  66.00   0.50    7.00    --   16.90  79.00  50.00  174
  7  ω    -15.00  78.00   0.50    7.00    --   16.90  57.00 -60.00  186
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0301171000
_diffrn_orient_matrix_UB_12      -0.0275112000
_diffrn_orient_matrix_UB_13      0.0228833000
_diffrn_orient_matrix_UB_21      -0.0075066000
_diffrn_orient_matrix_UB_22      -0.0612259000
_diffrn_orient_matrix_UB_23      -0.0045752000
_diffrn_orient_matrix_UB_31      0.0593610000
_diffrn_orient_matrix_UB_32      -0.0054626000
_diffrn_orient_matrix_UB_33      -0.0141928000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9344
_reflns_number_total             13603
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     800
_refine_ls_number_reflns         13603
_refine_ls_number_restraints     1052
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0499
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0762P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1423
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H22A,H22B,H22C} of C22, All C(H,H) groups, All C(H,H,H,H)
  groups
 At 1.5 times of:
  {H29A,H29B,H29C} of C29A, {H28D,H28E,H28F} of C28, {H29D,H29E,H29F} of C29,
  {H7A,H7B,H7C} of C7, {H11A,H11B,H11C} of C11, {H5A,H5B,H5C} of C5, {H9A,H9B,
  H9C} of C9, {H6A,H6B,H6C} of C6, {H8A,H8B,H8C} of C8, {H10A,H10B,H10C} of C10,
   {H12A,H12B,H12C} of C12, {H28A,H28B,H28C} of C28A, {H25A,H25B,H25C} of C25,
  {H26A,H26B,H26C} of C26, {H24A,H24B,H24C} of C24, {H27D,H27E,H27F} of C27,
  {H27A,H27B,H27C} of C27A, {H23A,H23B,H23C} of C23
2. Restrained distances
 Si4-C29 = Si4-C29A = Si4-C27 = Si4-C27A = Si4-C28 = Si4-C28A
 1.9 with sigma of 0.02
 O3-C46 = O3-C43A = O3-C43
 1.45 with sigma of 0.02
 C44-C43 = C44A-C43A = C45A-C44A = C44-C45 = C45A-C46
 1.54 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C30 \\sim C30A \\sim C31 \\sim C31A \\sim C32A \\sim C32 \\sim C33A \\sim C33
\\sim C34 \\sim C34A: within 3A with sigma of 0.01 and sigma for terminal atoms
of 0.02
C13A \\sim C13 \\sim C14A \\sim C14 \\sim C15 \\sim C15A \\sim C16 \\sim C16A
\\sim C17 \\sim C17A: within 3A with sigma of 0.01 and sigma for terminal atoms
of 0.02
C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C39A \\sim C40 \\sim C40A
\\sim C41A \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim
C47 \\sim C47A \\sim C48A \\sim C48 \\sim C49 \\sim C49A \\sim C50 \\sim C50A:
within 3A with sigma of 0.01 and sigma for terminal atoms of 0.02
O1 \\sim O2 \\sim O3 \\sim O4: within 3A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C27A \\sim C27 \\sim C28A \\sim C28 \\sim C29A \\sim C29: within 3A with sigma
of 0.01 and sigma for terminal atoms of 0.02
C43 \\sim C43A \\sim C44 \\sim C44A \\sim C45 \\sim C45A \\sim C46: within 3A
with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(C48)=Sof(H48C)=Sof(H48D)=Sof(C49)=Sof(H49A)=
 Sof(H49B)=Sof(C50)=Sof(H50A)=Sof(H50B)=1-FVAR(1)
 Sof(C47A)=Sof(H47C)=Sof(H47D)=Sof(C48A)=Sof(H48A)=Sof(H48B)=Sof(C49A)=
 Sof(H49C)=Sof(H49D)=Sof(C50A)=Sof(H50C)=Sof(H50D)=FVAR(1)
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(C41)=Sof(H41C)=
 Sof(H41D)=Sof(H42C)=Sof(H42D)=1-FVAR(2)
 Sof(C39A)=Sof(H39C)=Sof(H39D)=Sof(C40A)=Sof(H40C)=Sof(H40D)=Sof(C41A)=
 Sof(H41A)=Sof(H41B)=Sof(H42A)=Sof(H42B)=FVAR(2)
 Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=
 Sof(C34)=Sof(H34)=1-FVAR(3)
 Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=
 Sof(H33A)=Sof(C34A)=Sof(H34A)=FVAR(3)
 Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=
 Sof(H16A)=Sof(C17A)=Sof(H17A)=1-FVAR(4)
 Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16)=
 Sof(C17)=Sof(H17)=FVAR(4)
 Sof(C27A)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C28A)=Sof(H28A)=Sof(H28B)=
 Sof(H28C)=Sof(C29A)=Sof(H29A)=Sof(H29B)=Sof(H29C)=1-FVAR(5)
 Sof(C27)=Sof(H27D)=Sof(H27E)=Sof(H27F)=Sof(C28)=Sof(H28D)=Sof(H28E)=Sof(H28F)=
 Sof(C29)=Sof(H29D)=Sof(H29E)=Sof(H29F)=FVAR(5)
 Sof(C43A)=Sof(H43C)=Sof(H43D)=Sof(C44A)=Sof(H44C)=Sof(H44D)=Sof(C45A)=
 Sof(H45C)=Sof(H45D)=Sof(H46C)=Sof(H46D)=1-FVAR(6)
 Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(C45)=Sof(H45A)=
 Sof(H45B)=Sof(H46A)=Sof(H46B)=FVAR(6)
5.a Ternary CH refined with riding coordinates:
 C18(H18), C21(H21), C30(H30), C31(H31), C34(H34), C1(H1), C4(H4)
5.b Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,
 H39B), C39A(H39C,H39D), C40(H40A,H40B), C40A(H40C,H40D), C41A(H41A,H41B),
 C41(H41C,H41D), C42(H42A,H42B), C42(H42C,H42D), C43(H43A,H43B), C43A(H43C,
 H43D), C44(H44A,H44B), C44A(H44C,H44D), C45(H45A,H45B), C45A(H45C,H45D),
 C46(H46A,H46B), C46(H46C,H46D), C47(H47A,H47B), C47A(H47C,H47D), C48A(H48A,
 H48B), C48(H48C,H48D), C49(H49A,H49B), C49A(H49C,H49D), C50(H50A,H50B),
 C50A(H50C,H50D)
5.c Aromatic/amide H refined with riding coordinates:
 C30A(H30A), C31A(H31A), C32A(H32A), C32(H32), C33A(H33A), C33(H33),
 C34A(H34A), C13A(H13A), C13(H13), C14A(H14A), C14(H14), C15(H15), C15A(H15A),
 C16(H16), C16A(H16A), C17(H17), C17A(H17A)
5.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C27A(H27A,H27B,H27C), C27(H27D,H27E,H27F),
 C28A(H28A,H28B,H28C), C28(H28D,H28E,H28F), C29A(H29A,H29B,H29C), C29(H29D,H29E,
 H29F), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C),
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti2 Ti 0.54083(3) 0.08951(4) 0.57753(2) 0.02955(11) Uani 1 1 d . . . . .
Si3 Si 0.75894(6) 0.31624(6) 0.52913(3) 0.03900(16) Uani 1 1 d . . . . .
Si4 Si 0.58275(8) -0.18962(7) 0.67496(3) 0.0541(2) Uani 1 1 d D . . . .
N2 N 0.51200(15) 0.02058(15) 0.51852(6) 0.0280(4) Uani 1 1 d . . . . .
C18 C 0.72246(19) 0.16781(19) 0.56820(8) 0.0322(5) Uani 1 1 d . . . . .
H18 H 0.753066 0.163410 0.603253 0.039 Uiso 1 1 calc R . . . .
C19 C 0.75464(19) 0.04212(19) 0.55304(8) 0.0306(5) Uani 1 1 d . . . . .
C20 C 0.7176(2) -0.0655(2) 0.58363(8) 0.0329(5) Uani 1 1 d . . . . .
C21 C 0.6472(2) -0.0588(2) 0.63289(8) 0.0364(5) Uani 1 1 d . . . . .
H21 H 0.694050 -0.015912 0.654305 0.044 Uiso 1 1 calc R . . . .
C22 C 0.8121(2) 0.0329(2) 0.49884(9) 0.0389(5) Uani 1 1 d . . . . .
H22A H 0.744699 0.038447 0.475555 0.047 Uiso 1 1 calc GR . . . .
H22B H 0.868131 -0.048442 0.498526 0.047 Uiso 1 1 calc GR . . . .
H22C H 0.860691 0.102620 0.487414 0.047 Uiso 1 1 calc GR . . . .
C23 C 0.7355(2) -0.1915(2) 0.56289(9) 0.0421(6) Uani 1 1 d . . . . .
H23A H 0.699520 -0.254724 0.588332 0.063 Uiso 1 1 calc GR . . . .
H23B H 0.825794 -0.220496 0.556153 0.063 Uiso 1 1 calc GR . . . .
H23C H 0.692608 -0.180228 0.530828 0.063 Uiso 1 1 calc GR . . . .
C24 C 0.7065(3) 0.4519(2) 0.56695(11) 0.0577(7) Uani 1 1 d . . . . .
H24A H 0.614742 0.476584 0.566227 0.086 Uiso 1 1 calc GR . . . .
H24B H 0.748299 0.524315 0.551625 0.086 Uiso 1 1 calc GR . . . .
H24C H 0.729103 0.425243 0.602679 0.086 Uiso 1 1 calc GR . . . .
C25 C 0.6776(3) 0.3544(3) 0.46724(11) 0.0653(8) Uani 1 1 d . . . . .
H25A H 0.706007 0.286533 0.446280 0.098 Uiso 1 1 calc GR . . . .
H25B H 0.698203 0.434957 0.448333 0.098 Uiso 1 1 calc GR . . . .
H25C H 0.586029 0.361485 0.474786 0.098 Uiso 1 1 calc GR . . . .
C26 C 0.9324(3) 0.3157(3) 0.51234(11) 0.0600(7) Uani 1 1 d . . . . .
H26A H 0.979421 0.280952 0.542925 0.090 Uiso 1 1 calc GR . . . .
H26B H 0.948044 0.402728 0.500161 0.090 Uiso 1 1 calc GR . . . .
H26C H 0.960298 0.263143 0.485168 0.090 Uiso 1 1 calc GR . . . .
C27A C 0.498(3) -0.114(2) 0.7311(7) 0.073(4) Uani 0.49(4) 1 d D U P A 2
H27A H 0.560306 -0.094274 0.752437 0.109 Uiso 0.49(4) 1 calc GR . P A 2
H27B H 0.446382 -0.172255 0.751840 0.109 Uiso 0.49(4) 1 calc GR . P A 2
H27C H 0.443658 -0.034951 0.718025 0.109 Uiso 0.49(4) 1 calc GR . P A 2
C27 C 0.518(2) -0.140(2) 0.7381(6) 0.072(4) Uani 0.51(4) 1 d D U P A 1
H27D H 0.573485 -0.088261 0.749518 0.108 Uiso 0.51(4) 1 calc GR . P A 1
H27E H 0.511767 -0.215471 0.763815 0.108 Uiso 0.51(4) 1 calc GR . P A 1
H27F H 0.433328 -0.090018 0.734122 0.108 Uiso 0.51(4) 1 calc GR . P A 1
C28A C 0.4523(18) -0.2409(19) 0.6431(8) 0.057(3) Uani 0.49(4) 1 d D U P A 2
H28A H 0.404879 -0.166631 0.623116 0.086 Uiso 0.49(4) 1 calc GR . P A 2
H28B H 0.395291 -0.280358 0.669655 0.086 Uiso 0.49(4) 1 calc GR . P A 2
H28C H 0.489402 -0.302292 0.620242 0.086 Uiso 0.49(4) 1 calc GR . P A 2
C28 C 0.470(2) -0.274(2) 0.6492(8) 0.070(4) Uani 0.51(4) 1 d D U P A 1
H28D H 0.396078 -0.213100 0.638264 0.105 Uiso 0.51(4) 1 calc GR . P A 1
H28E H 0.444237 -0.339882 0.676155 0.105 Uiso 0.51(4) 1 calc GR . P A 1
H28F H 0.511676 -0.312822 0.619743 0.105 Uiso 0.51(4) 1 calc GR . P A 1
C29A C 0.6907(19) -0.3373(17) 0.7006(10) 0.074(4) Uani 0.49(4) 1 d D U P A 2
H29A H 0.720810 -0.386747 0.672664 0.111 Uiso 0.49(4) 1 calc GR . P A 2
H29B H 0.644546 -0.388383 0.727691 0.111 Uiso 0.49(4) 1 calc GR . P A 2
H29C H 0.762905 -0.313706 0.714960 0.111 Uiso 0.49(4) 1 calc GR . P A 2
C29 C 0.7207(19) -0.3236(17) 0.6925(9) 0.079(4) Uani 0.51(4) 1 d D U P A 1
H29D H 0.773509 -0.339939 0.661331 0.119 Uiso 0.51(4) 1 calc GR . P A 1
H29E H 0.687256 -0.400914 0.708266 0.119 Uiso 0.51(4) 1 calc GR . P A 1
H29F H 0.771571 -0.298089 0.716984 0.119 Uiso 0.51(4) 1 calc GR . P A 1
C30 C 0.3952(9) 0.2812(9) 0.5760(4) 0.0452(15) Uani 0.519(15) 1 d . U P B 2
H30 H 0.391899 0.356244 0.548261 0.054 Uiso 0.519(15) 1 calc R . P B 2
C30A C 0.3676(9) 0.2645(11) 0.5654(4) 0.0448(16) Uani 0.481(15) 1 d . U P B 1
H30A H 0.355417 0.311704 0.532095 0.054 Uiso 0.481(15) 1 calc R . P B 1
C31 C 0.4578(7) 0.2658(9) 0.6232(4) 0.0425(14) Uani 0.519(15) 1 d . U P B 2
H31 H 0.508926 0.327347 0.632367 0.051 Uiso 0.519(15) 1 calc R . P B 2
C31A C 0.4405(9) 0.2903(9) 0.6037(5) 0.0446(15) Uani 0.481(15) 1 d . U P B 1
H31A H 0.489603 0.356840 0.600666 0.053 Uiso 0.481(15) 1 calc R . P B 1
C32A C 0.4253(11) 0.1968(11) 0.6474(5) 0.0421(16) Uani 0.481(15) 1 d . U P B 1
H32A H 0.454345 0.197484 0.680330 0.050 Uiso 0.481(15) 1 calc R . P B 1
C32 C 0.4338(10) 0.1574(10) 0.6542(4) 0.0455(15) Uani 0.519(15) 1 d . U P B 2
H32 H 0.472124 0.116723 0.684910 0.055 Uiso 0.519(15) 1 calc R . P B 2
C33A C 0.3550(14) 0.0941(12) 0.6338(7) 0.0428(16) Uani 0.481(15) 1 d . U P B 1
H33A H 0.342586 0.013706 0.652453 0.051 Uiso 0.481(15) 1 calc R . P B 1
C33 C 0.3453(13) 0.1236(10) 0.6313(6) 0.0448(17) Uani 0.519(15) 1 d . U P B 2
H33 H 0.297203 0.060923 0.648177 0.054 Uiso 0.519(15) 1 calc R . P B 2
C34 C 0.3229(13) 0.1830(10) 0.5803(5) 0.0430(16) Uani 0.519(15) 1 d . U P B 2
H34 H 0.255428 0.173729 0.558045 0.052 Uiso 0.519(15) 1 calc R . P B 2
C34A C 0.3167(13) 0.1527(11) 0.5875(5) 0.0410(16) Uani 0.481(15) 1 d . U P B 1
H34A H 0.257829 0.120650 0.570217 0.049 Uiso 0.481(15) 1 calc R . P B 1
O1 O 0.08200(18) 0.1011(2) 0.79772(7) 0.0754(6) Uani 1 1 d . U . . .
O2 O -0.19790(16) 0.22654(17) 0.76105(7) 0.0554(5) Uani 1 1 d . U . . .
O3 O -0.0247(2) 0.03251(18) 0.70148(7) 0.0705(6) Uani 1 1 d D U . . .
O4 O 0.0456(2) 0.3045(2) 0.69940(8) 0.0721(6) Uani 1 1 d . U . . .
C35 C 0.2067(3) 0.0378(4) 0.78571(14) 0.0886(11) Uani 1 1 d . U . . .
H35A H 0.239116 0.071126 0.750716 0.106 Uiso 1 1 calc R . . . .
H35B H 0.208574 -0.055012 0.788360 0.106 Uiso 1 1 calc R . . . .
C36 C 0.2800(4) 0.0688(4) 0.82584(15) 0.1019(12) Uani 1 1 d . U . . .
H36A H 0.306667 0.153202 0.815494 0.122 Uiso 1 1 calc R . . . .
H36B H 0.355919 0.004224 0.832285 0.122 Uiso 1 1 calc R . . . .
C37 C 0.1901(4) 0.0683(4) 0.87251(13) 0.0868(10) Uani 1 1 d . U . . .
H37A H 0.199749 -0.016409 0.893918 0.104 Uiso 1 1 calc R . . . .
H37B H 0.204280 0.132063 0.893627 0.104 Uiso 1 1 calc R . . . .
C38 C 0.0625(3) 0.1010(3) 0.85169(11) 0.0618(7) Uani 1 1 d . U . . .
H38A H 0.008242 0.037463 0.867262 0.074 Uiso 1 1 calc R . . . .
H38B H 0.021322 0.185706 0.859238 0.074 Uiso 1 1 calc R . . . .
C39 C -0.2419(10) 0.3106(12) 0.8006(4) 0.0639(18) Uani 0.546(17) 1 d . U P C 2
H39A H -0.217132 0.265015 0.834730 0.077 Uiso 0.546(17) 1 calc R . P C 2
H39B H -0.199205 0.386587 0.792897 0.077 Uiso 0.546(17) 1 calc R . P C 2
C39A C -0.2223(14) 0.3318(14) 0.7852(6) 0.071(2) Uani 0.454(17) 1 d . U P C 1
H39C H -0.193525 0.406646 0.763524 0.085 Uiso 0.454(17) 1 calc R . P C 1
H39D H -0.183990 0.316871 0.818844 0.085 Uiso 0.454(17) 1 calc R . P C 1
C40 C -0.3627(12) 0.3465(15) 0.8027(5) 0.0702(18) Uani 0.546(17) 1 d . U P C 2
H40A H -0.382330 0.440191 0.795257 0.084 Uiso 0.546(17) 1 calc R . P C 2
H40B H -0.400299 0.318337 0.837455 0.084 Uiso 0.546(17) 1 calc R . P C 2
C40A C -0.3824(14) 0.3467(19) 0.7922(6) 0.071(2) Uani 0.454(17) 1 d . U P C 1
H40C H -0.411842 0.281022 0.819161 0.085 Uiso 0.454(17) 1 calc R . P C 1
H40D H -0.421983 0.432149 0.799360 0.085 Uiso 0.454(17) 1 calc R . P C 1
C41A C -0.4026(11) 0.3266(13) 0.7422(6) 0.0702(19) Uani 0.454(17) 1 d . U P C 1
H41A H -0.392187 0.402474 0.716579 0.084 Uiso 0.454(17) 1 calc R . P C 1
H41B H -0.487979 0.304940 0.740658 0.084 Uiso 0.454(17) 1 calc R . P C 1
C41 C -0.4163(8) 0.2855(12) 0.7620(5) 0.0704(18) Uani 0.546(17) 1 d . U P C 2
H41C H -0.471569 0.224000 0.778787 0.085 Uiso 0.546(17) 1 calc R . P C 2
H41D H -0.466141 0.351391 0.738136 0.085 Uiso 0.546(17) 1 calc R . P C 2
C42 C -0.3046(3) 0.2195(3) 0.73346(12) 0.0673(8) Uani 1 1 d . U . . .
H42A H -0.336740 0.138469 0.745736 0.081 Uiso 0.454(17) 1 calc R . P C 1
H42B H -0.279903 0.223415 0.696218 0.081 Uiso 0.454(17) 1 calc R . P C 1
H42C H -0.313694 0.130009 0.732957 0.081 Uiso 0.546(17) 1 calc R . P C 2
H42D H -0.295479 0.262564 0.697534 0.081 Uiso 0.546(17) 1 calc R . P C 2
C43 C -0.0401(8) -0.0922(7) 0.7282(3) 0.0791(18) Uani 0.698(13) 1 d D U P D 1
H43A H -0.015501 -0.102641 0.764081 0.095 Uiso 0.698(13) 1 calc R . P D 1
H43B H -0.128867 -0.106012 0.728654 0.095 Uiso 0.698(13) 1 calc R . P D 1
C43A C -0.0770(18) -0.0816(15) 0.7218(8) 0.072(2) Uani 0.302(13) 1 d D U P D 2
H43C H -0.170408 -0.066033 0.722334 0.087 Uiso 0.302(13) 1 calc R . P D 2
H43D H -0.050904 -0.115412 0.757035 0.087 Uiso 0.302(13) 1 calc R . P D 2
C44 C 0.0421(9) -0.1797(5) 0.6996(2) 0.0838(16) Uani 0.698(13) 1 d D U P D 1
H44A H 0.127931 -0.197201 0.712366 0.101 Uiso 0.698(13) 1 calc R . P D 1
H44B H 0.008772 -0.260925 0.702585 0.101 Uiso 0.698(13) 1 calc R . P D 1
C44A C -0.0205(19) -0.1723(13) 0.6837(6) 0.081(2) Uani 0.302(13) 1 d D U P D 2
H44C H -0.087975 -0.213737 0.673515 0.097 Uiso 0.302(13) 1 calc R . P D 2
H44D H 0.043142 -0.239418 0.700623 0.097 Uiso 0.302(13) 1 calc R . P D 2
C45 C 0.0446(10) -0.1182(7) 0.6475(3) 0.0829(17) Uani 0.698(13) 1 d D U P D 1
H45A H -0.016725 -0.148029 0.628205 0.099 Uiso 0.698(13) 1 calc R . P D 1
H45B H 0.129871 -0.137309 0.630399 0.099 Uiso 0.698(13) 1 calc R . P D 1
C45A C 0.044(2) -0.0993(15) 0.6339(7) 0.080(2) Uani 0.302(13) 1 d D U P D 2
H45C H 0.136512 -0.125845 0.630593 0.096 Uiso 0.302(13) 1 calc R . P D 2
H45D H 0.005898 -0.106849 0.601926 0.096 Uiso 0.302(13) 1 calc R . P D 2
C46 C 0.0096(3) 0.0247(3) 0.64878(11) 0.0644(8) Uani 1 1 d D U . . .
H46A H 0.082433 0.069322 0.636559 0.077 Uiso 0.698(13) 1 calc R . P D 1
H46B H -0.061953 0.061686 0.627203 0.077 Uiso 0.698(13) 1 calc R . P D 1
H46C H 0.081611 0.071655 0.638369 0.077 Uiso 0.302(13) 1 calc R . P D 2
H46D H -0.062052 0.069795 0.628638 0.077 Uiso 0.302(13) 1 calc R . P D 2
C47 C 0.1522(9) 0.3509(8) 0.7106(4) 0.0754(17) Uani 0.593(12) 1 d . U P E 2
H47A H 0.229163 0.288720 0.705478 0.090 Uiso 0.593(12) 1 calc R . P E 2
H47B H 0.144663 0.366289 0.746899 0.090 Uiso 0.593(12) 1 calc R . P E 2
C47A C 0.1217(16) 0.3979(14) 0.7085(6) 0.087(2) Uani 0.407(12) 1 d . U P E 1
H47C H 0.077060 0.447906 0.734863 0.105 Uiso 0.407(12) 1 calc R . P E 1
H47D H 0.203274 0.353886 0.721554 0.105 Uiso 0.407(12) 1 calc R . P E 1
C48A C 0.144(2) 0.483(2) 0.6609(6) 0.087(2) Uani 0.407(12) 1 d . U P E 1
H48A H 0.122511 0.572682 0.666195 0.104 Uiso 0.407(12) 1 calc R . P E 1
H48B H 0.234039 0.466808 0.647934 0.104 Uiso 0.407(12) 1 calc R . P E 1
C48 C 0.1596(13) 0.4707(13) 0.6755(4) 0.0831(18) Uani 0.593(12) 1 d . U P E 2
H48C H 0.242678 0.466637 0.655835 0.100 Uiso 0.593(12) 1 calc R . P E 2
H48D H 0.148818 0.542823 0.695207 0.100 Uiso 0.593(12) 1 calc R . P E 2
C49 C 0.0486(13) 0.4883(10) 0.6372(5) 0.095(2) Uani 0.593(12) 1 d . U P E 2
H49A H -0.023325 0.552194 0.646630 0.114 Uiso 0.593(12) 1 calc R . P E 2
H49B H 0.078914 0.512802 0.600972 0.114 Uiso 0.593(12) 1 calc R . P E 2
C49A C 0.0710(17) 0.4554(15) 0.6293(7) 0.088(2) Uani 0.407(12) 1 d . U P E 1
H49C H 0.117767 0.395369 0.607003 0.105 Uiso 0.407(12) 1 calc R . P E 1
H49D H 0.032571 0.532945 0.607315 0.105 Uiso 0.407(12) 1 calc R . P E 1
C50 C 0.0135(10) 0.3551(8) 0.6462(3) 0.0861(18) Uani 0.593(12) 1 d . U P E 2
H50A H -0.077726 0.358219 0.642366 0.103 Uiso 0.593(12) 1 calc R . P E 2
H50B H 0.062514 0.302337 0.621650 0.103 Uiso 0.593(12) 1 calc R . P E 2
C50A C -0.0363(12) 0.3904(12) 0.6672(6) 0.092(2) Uani 0.407(12) 1 d . U P E 1
H50C H -0.092146 0.452439 0.686199 0.110 Uiso 0.407(12) 1 calc R . P E 1
H50D H -0.087765 0.346917 0.648490 0.110 Uiso 0.407(12) 1 calc R . P E 1
Li1 Li -0.0245(5) 0.1679(5) 0.74101(19) 0.0611(12) Uani 1 1 d . . . . .
Ti1 Ti -0.03534(4) 0.61714(4) 0.91143(2) 0.03117(11) Uani 1 1 d . . . . .
Si1 Si 0.29040(6) 0.59315(7) 0.86107(3) 0.04370(17) Uani 1 1 d . . . . .
Si2 Si -0.26969(7) 0.90977(7) 0.91998(3) 0.04769(18) Uani 1 1 d . . . . .
N1 N -0.00972(16) 0.53028(16) 0.97926(6) 0.0303(4) Uani 1 1 d . . . . .
C1 C 0.1423(2) 0.6910(2) 0.88055(8) 0.0360(5) Uani 1 1 d . . . . .
H1 H 0.121821 0.764062 0.852596 0.043 Uiso 1 1 calc R . . . .
C2 C 0.1115(2) 0.7349(2) 0.92993(8) 0.0360(5) Uani 1 1 d . . . . .
C3 C -0.0085(2) 0.7993(2) 0.94301(8) 0.0368(5) Uani 1 1 d . . . . .
C4 C -0.1094(2) 0.8242(2) 0.90845(9) 0.0371(5) Uani 1 1 d . . . . .
H4 H -0.074703 0.867358 0.875016 0.044 Uiso 1 1 calc R . . . .
C5 C 0.2081(2) 0.6933(2) 0.97004(9) 0.0442(6) Uani 1 1 d . . . . .
H5A H 0.165321 0.692338 1.004496 0.066 Uiso 1 1 calc GR . . . .
H5B H 0.269230 0.752788 0.965320 0.066 Uiso 1 1 calc GR . . . .
H5C H 0.252141 0.607985 0.966272 0.066 Uiso 1 1 calc GR . . . .
C6 C -0.0430(2) 0.8250(2) 0.99778(9) 0.0468(6) Uani 1 1 d . . . . .
H6A H -0.117390 0.890883 0.998319 0.070 Uiso 1 1 calc GR . . . .
H6B H 0.027958 0.853737 1.010968 0.070 Uiso 1 1 calc GR . . . .
H6C H -0.061796 0.746887 1.019470 0.070 Uiso 1 1 calc GR . . . .
C7 C 0.2868(3) 0.5855(3) 0.79057(10) 0.0608(7) Uani 1 1 d . . . . .
H7A H 0.213635 0.547332 0.784875 0.091 Uiso 1 1 calc GR . . . .
H7B H 0.364409 0.533791 0.778815 0.091 Uiso 1 1 calc GR . . . .
H7C H 0.280389 0.671505 0.771214 0.091 Uiso 1 1 calc GR . . . .
C8 C 0.3136(3) 0.4272(3) 0.89640(12) 0.0665(8) Uani 1 1 d . . . . .
H8A H 0.323790 0.429115 0.932819 0.100 Uiso 1 1 calc GR . . . .
H8B H 0.389283 0.378468 0.881545 0.100 Uiso 1 1 calc GR . . . .
H8C H 0.239834 0.387063 0.893344 0.100 Uiso 1 1 calc GR . . . .
C9 C 0.4359(2) 0.6616(3) 0.86776(11) 0.0592(7) Uani 1 1 d . . . . .
H9A H 0.422936 0.752315 0.854054 0.089 Uiso 1 1 calc GR . . . .
H9B H 0.507609 0.618008 0.848530 0.089 Uiso 1 1 calc GR . . . .
H9C H 0.453221 0.650281 0.904214 0.089 Uiso 1 1 calc GR . . . .
C10 C -0.3451(3) 0.9462(3) 0.85691(12) 0.0706(9) Uani 1 1 d . . . . .
H10A H -0.288298 0.986559 0.830575 0.106 Uiso 1 1 calc GR . . . .
H10B H -0.424886 1.003856 0.860384 0.106 Uiso 1 1 calc GR . . . .
H10C H -0.361524 0.867289 0.846771 0.106 Uiso 1 1 calc GR . . . .
C11 C -0.3711(3) 0.8170(3) 0.96751(13) 0.0801(10) Uani 1 1 d . . . . .
H11A H -0.366979 0.731916 0.958290 0.120 Uiso 1 1 calc GR . . . .
H11B H -0.458637 0.860351 0.967188 0.120 Uiso 1 1 calc GR . . . .
H11C H -0.341036 0.809870 1.002008 0.120 Uiso 1 1 calc GR . . . .
C12 C -0.2743(3) 1.0679(3) 0.94167(13) 0.0705(9) Uani 1 1 d . . . . .
H12A H -0.245244 1.054987 0.976581 0.106 Uiso 1 1 calc GR . . . .
H12B H -0.361032 1.113398 0.941589 0.106 Uiso 1 1 calc GR . . . .
H12C H -0.219088 1.117795 0.918178 0.106 Uiso 1 1 calc GR . . . .
C13A C -0.013(2) 0.4532(17) 0.8576(7) 0.0402(18) Uani 0.313(14) 1 d . U P F 2
H13A H 0.064596 0.397985 0.855116 0.048 Uiso 0.313(14) 1 calc R . P F 2
C13 C -0.0125(9) 0.4798(8) 0.8467(3) 0.0417(12) Uani 0.687(14) 1 d . U P F 1
H13 H 0.069787 0.448558 0.833554 0.050 Uiso 0.687(14) 1 calc R . P F 1
C14A C -0.0487(15) 0.5683(16) 0.8259(6) 0.0374(17) Uani 0.313(14) 1 d . U P F 2
H14A H 0.002016 0.605420 0.798031 0.045 Uiso 0.313(14) 1 calc R . P F 2
C14 C -0.0915(8) 0.5932(7) 0.8265(3) 0.0429(12) Uani 0.687(14) 1 d . U P F 1
H14 H -0.071119 0.650925 0.796943 0.052 Uiso 0.687(14) 1 calc R . P F 1
C15 C -0.2035(6) 0.6048(6) 0.8574(3) 0.0416(11) Uani 0.687(14) 1 d . U P F 1
H15 H -0.271919 0.672539 0.852479 0.050 Uiso 0.687(14) 1 calc R . P F 1
C15A C -0.1690(17) 0.6185(13) 0.8417(6) 0.0409(17) Uani 0.313(14) 1 d . U P F 2
H15A H -0.216248 0.695361 0.826292 0.049 Uiso 0.313(14) 1 calc R . P F 2
C16 C -0.1992(6) 0.5009(7) 0.8967(2) 0.0374(11) Uani 0.687(14) 1 d . U P F 1
H16 H -0.263772 0.485480 0.922937 0.045 Uiso 0.687(14) 1 calc R . P F 1
C16A C -0.2085(13) 0.5409(18) 0.8826(6) 0.0405(17) Uani 0.313(14) 1 d . U P F 2
H16A H -0.288072 0.555421 0.901193 0.049 Uiso 0.313(14) 1 calc R . P F 2
C17 C -0.0806(6) 0.4227(8) 0.8903(3) 0.0387(12) Uani 0.687(14) 1 d . U P F 1
H17 H -0.051945 0.345444 0.911585 0.046 Uiso 0.687(14) 1 calc R . P F 1
C17A C -0.1152(16) 0.435(2) 0.8940(8) 0.0408(18) Uani 0.313(14) 1 d . U P F 2
H17A H -0.119807 0.364784 0.920760 0.049 Uiso 0.313(14) 1 calc R . P F 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti2 N2 1.8985(16) . ?
Ti2 C18 2.233(2) . ?
Ti2 C19 2.328(2) . ?
Ti2 C20 2.315(2) . ?
Ti2 C21 2.225(2) . ?
Ti2 C30 2.377(8) . ?
Ti2 C30A 2.428(10) . ?
Ti2 C31 2.418(7) . ?
Ti2 C32 2.393(10) . ?
Ti2 C33A 2.379(15) . ?
Ti2 C34 2.394(13) . ?
Ti2 C34A 2.398(14) . ?
Si3 C18 1.842(2) . ?
Si3 C24 1.884(2) . ?
Si3 C25 1.876(3) . ?
Si3 C26 1.879(3) . ?
Si4 C21 1.841(2) . ?
Si4 C27A 1.896(14) . ?
Si4 C27 1.872(13) . ?
Si4 C28A 1.897(13) . ?
Si4 C28 1.859(13) . ?
Si4 C29A 1.879(14) . ?
Si4 C29 1.926(13) . ?
N2 N2 1.200(3) 2_656 ?
C18 H18 1.0000 . ?
C18 C19 1.454(3) . ?
C19 C20 1.398(3) . ?
C19 C22 1.517(3) . ?
C20 C21 1.449(3) . ?
C20 C23 1.523(3) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C27 H27D 0.9800 . ?
C27 H27E 0.9800 . ?
C27 H27F 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C28 H28D 0.9800 . ?
C28 H28E 0.9800 . ?
C28 H28F 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C29 H29D 0.9800 . ?
C29 H29E 0.9800 . ?
C29 H29F 0.9800 . ?
C30 H30 1.0000 . ?
C30 C31 1.439(9) . ?
C30 C34 1.400(14) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.419(10) . ?
C30A C34A 1.427(14) . ?
C31 H31 1.0000 . ?
C31 C32 1.365(11) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.422(12) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.54(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.30(2) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.348(18) . ?
C33 H33 0.9500 . ?
C33 C34 1.417(16) . ?
C34 H34 1.0000 . ?
C34A H34A 0.9500 . ?
O1 C35 1.434(4) . ?
O1 C38 1.419(3) . ?
O1 Li1 1.939(5) . ?
O2 C39 1.486(10) . ?
O2 C39A 1.367(14) . ?
O2 C42 1.432(3) . ?
O2 Li1 1.923(5) . ?
O3 C43 1.444(7) . ?
O3 C43A 1.444(16) . ?
O3 C46 1.417(3) . ?
O3 Li1 1.927(5) . ?
O4 C47 1.398(9) . ?
O4 C47A 1.460(15) . ?
O4 C50 1.471(7) . ?
O4 C50A 1.404(11) . ?
O4 Li1 1.910(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.485(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.496(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.491(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.292(17) . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C39A C40A 1.70(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.543(13) . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
C40A C41A 1.411(14) . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
C41A C42 1.463(10) . ?
C41 H41C 0.9900 . ?
C41 H41D 0.9900 . ?
C41 C42 1.498(9) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 H42C 0.9900 . ?
C42 H42D 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.441(8) . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
C43A C44A 1.532(16) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.426(7) . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?
C44A C45A 1.584(15) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.532(8) . ?
C45A H45C 0.9900 . ?
C45A H45D 0.9900 . ?
C45A C46 1.436(16) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 H46C 0.9900 . ?
C46 H46D 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.475(12) . ?
C47A H47C 0.9900 . ?
C47A H47D 0.9900 . ?
C47A C48A 1.457(19) . ?
C48A H48A 0.9900 . ?
C48A H48B 0.9900 . ?
C48A C49A 1.30(3) . ?
C48 H48C 0.9900 . ?
C48 H48D 0.9900 . ?
C48 C49 1.601(19) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.524(15) . ?
C49A H49C 0.9900 . ?
C49A H49D 0.9900 . ?
C49A C50A 1.63(2) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50A H50C 0.9900 . ?
C50A H50D 0.9900 . ?
Ti1 N1 1.9025(16) . ?
Ti1 C1 2.229(2) . ?
Ti1 C2 2.313(2) . ?
Ti1 C3 2.325(2) . ?
Ti1 C4 2.237(2) . ?
Ti1 C13A 2.409(18) . ?
Ti1 C13 2.405(8) . ?
Ti1 C14A 2.419(14) . ?
Ti1 C16 2.418(5) . ?
Ti1 C16A 2.386(13) . ?
Ti1 C17 2.391(8) . ?
Ti1 C17A 2.40(2) . ?
Si1 C1 1.841(2) . ?
Si1 C7 1.878(3) . ?
Si1 C8 1.871(3) . ?
Si1 C9 1.871(3) . ?
Si2 C4 1.841(2) . ?
Si2 C10 1.872(3) . ?
Si2 C11 1.865(3) . ?
Si2 C12 1.877(3) . ?
N1 N1 1.197(3) 2_567 ?
C1 H1 1.0000 . ?
C1 C2 1.448(3) . ?
C2 C3 1.404(3) . ?
C2 C5 1.513(3) . ?
C3 C4 1.443(3) . ?
C3 C6 1.516(3) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13A H13A 0.9500 . ?
C13A C14A 1.399(19) . ?
C13A C17A 1.41(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.426(9) . ?
C13 C17 1.417(9) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.375(15) . ?
C14 H14 0.9500 . ?
C14 C15 1.392(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.399(6) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.338(15) . ?
C16 H16 0.9500 . ?
C16 C17 1.421(8) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.41(2) . ?
C17 H17 0.9500 . ?
C17A H17A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ti2 C18 111.94(7) . . ?
N2 Ti2 C19 85.90(7) . . ?
N2 Ti2 C20 84.97(7) . . ?
N2 Ti2 C21 110.33(8) . . ?
N2 Ti2 C30 105.4(3) . . ?
N2 Ti2 C30A 94.5(3) . . ?
N2 Ti2 C31 140.2(3) . . ?
N2 Ti2 C32 141.4(3) . . ?
N2 Ti2 C33A 108.5(4) . . ?
N2 Ti2 C34 87.9(3) . . ?
N2 Ti2 C34A 87.2(4) . . ?
C18 Ti2 C19 37.11(7) . . ?
C18 Ti2 C20 66.52(7) . . ?
C18 Ti2 C30 99.9(3) . . ?
C18 Ti2 C30A 108.8(3) . . ?
C18 Ti2 C31 86.0(2) . . ?
C18 Ti2 C32 105.5(3) . . ?
C18 Ti2 C33A 138.7(4) . . ?
C18 Ti2 C34 134.0(3) . . ?
C18 Ti2 C34A 141.8(3) . . ?
C19 Ti2 C30 134.0(3) . . ?
C19 Ti2 C30A 139.5(3) . . ?
C19 Ti2 C31 122.2(2) . . ?
C19 Ti2 C32 131.7(3) . . ?
C19 Ti2 C33A 157.0(4) . . ?
C19 Ti2 C34 163.1(3) . . ?
C19 Ti2 C34A 170.2(3) . . ?
C20 Ti2 C19 35.06(7) . . ?
C20 Ti2 C30 165.6(3) . . ?
C20 Ti2 C30A 174.5(3) . . ?
C20 Ti2 C31 134.6(2) . . ?
C20 Ti2 C32 119.6(3) . . ?
C20 Ti2 C33A 126.1(3) . . ?
C20 Ti2 C34 159.3(3) . . ?
C20 Ti2 C34A 150.8(3) . . ?
C21 Ti2 C18 82.41(8) . . ?
C21 Ti2 C19 66.27(8) . . ?
C21 Ti2 C20 37.17(8) . . ?
C21 Ti2 C30 140.4(3) . . ?
C21 Ti2 C30A 147.0(3) . . ?
C21 Ti2 C31 107.0(3) . . ?
C21 Ti2 C32 83.4(3) . . ?
C21 Ti2 C33A 91.5(4) . . ?
C21 Ti2 C34 130.6(3) . . ?
C21 Ti2 C34A 122.9(3) . . ?
C30 Ti2 C31 34.9(2) . . ?
C30 Ti2 C32 57.7(3) . . ?
C30 Ti2 C34 34.1(3) . . ?
C32 Ti2 C31 33.0(2) . . ?
C32 Ti2 C34 58.3(5) . . ?
C33A Ti2 C30A 59.2(4) . . ?
C33A Ti2 C34A 32.8(4) . . ?
C34 Ti2 C31 56.8(4) . . ?
C34A Ti2 C30A 34.4(3) . . ?
C18 Si3 C24 109.28(11) . . ?
C18 Si3 C25 112.61(12) . . ?
C18 Si3 C26 113.38(11) . . ?
C25 Si3 C24 108.01(14) . . ?
C25 Si3 C26 107.37(14) . . ?
C26 Si3 C24 105.84(13) . . ?
C21 Si4 C27A 104.3(8) . . ?
C21 Si4 C27 110.8(7) . . ?
C21 Si4 C28A 110.5(6) . . ?
C21 Si4 C28 119.2(7) . . ?
C21 Si4 C29A 120.3(7) . . ?
C21 Si4 C29 108.2(7) . . ?
C27A Si4 C28A 104.2(12) . . ?
C27 Si4 C29 104.4(10) . . ?
C28 Si4 C27 110.3(11) . . ?
C28 Si4 C29 102.6(9) . . ?
C29A Si4 C27A 108.9(10) . . ?
C29A Si4 C28A 107.4(9) . . ?
N2 N2 Ti2 177.0(2) 2_656 . ?
Ti2 C18 H18 108.0 . . ?
Si3 C18 Ti2 128.44(11) . . ?
Si3 C18 H18 108.0 . . ?
C19 C18 Ti2 74.98(12) . . ?
C19 C18 Si3 125.34(16) . . ?
C19 C18 H18 108.0 . . ?
C18 C19 Ti2 67.91(11) . . ?
C18 C19 C22 117.73(18) . . ?
C20 C19 Ti2 71.96(12) . . ?
C20 C19 C18 122.03(19) . . ?
C20 C19 C22 119.55(18) . . ?
C22 C19 Ti2 126.54(15) . . ?
C19 C20 Ti2 72.99(12) . . ?
C19 C20 C21 121.96(19) . . ?
C19 C20 C23 120.33(19) . . ?
C21 C20 Ti2 68.04(12) . . ?
C21 C20 C23 117.26(19) . . ?
C23 C20 Ti2 126.46(15) . . ?
Ti2 C21 H21 108.3 . . ?
Si4 C21 Ti2 126.09(12) . . ?
Si4 C21 H21 108.3 . . ?
C20 C21 Ti2 74.79(12) . . ?
C20 C21 Si4 126.71(16) . . ?
C20 C21 H21 108.3 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si3 C24 H24A 109.5 . . ?
Si3 C24 H24B 109.5 . . ?
Si3 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si3 C25 H25A 109.5 . . ?
Si3 C25 H25B 109.5 . . ?
Si3 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si3 C26 H26A 109.5 . . ?
Si3 C26 H26B 109.5 . . ?
Si3 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si4 C27A H27A 109.5 . . ?
Si4 C27A H27B 109.5 . . ?
Si4 C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
Si4 C27 H27D 109.5 . . ?
Si4 C27 H27E 109.5 . . ?
Si4 C27 H27F 109.5 . . ?
H27D C27 H27E 109.5 . . ?
H27D C27 H27F 109.5 . . ?
H27E C27 H27F 109.5 . . ?
Si4 C28A H28A 109.5 . . ?
Si4 C28A H28B 109.5 . . ?
Si4 C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
Si4 C28 H28D 109.5 . . ?
Si4 C28 H28E 109.5 . . ?
Si4 C28 H28F 109.5 . . ?
H28D C28 H28E 109.5 . . ?
H28D C28 H28F 109.5 . . ?
H28E C28 H28F 109.5 . . ?
Si4 C29A H29A 109.5 . . ?
Si4 C29A H29B 109.5 . . ?
Si4 C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
Si4 C29 H29D 109.5 . . ?
Si4 C29 H29E 109.5 . . ?
Si4 C29 H29F 109.5 . . ?
H29D C29 H29E 109.5 . . ?
H29D C29 H29F 109.5 . . ?
H29E C29 H29F 109.5 . . ?
Ti2 C30 H30 125.9 . . ?
C31 C30 Ti2 74.1(4) . . ?
C31 C30 H30 125.9 . . ?
C34 C30 Ti2 73.6(6) . . ?
C34 C30 H30 125.9 . . ?
C34 C30 C31 107.3(10) . . ?
Ti2 C30A H30A 119.9 . . ?
C31A C30A Ti2 73.2(5) . . ?
C31A C30A H30A 127.3 . . ?
C31A C30A C34A 105.4(11) . . ?
C34A C30A Ti2 71.7(7) . . ?
C34A C30A H30A 127.3 . . ?
Ti2 C31 H31 124.8 . . ?
C30 C31 Ti2 71.0(4) . . ?
C30 C31 H31 124.8 . . ?
C32 C31 Ti2 72.5(5) . . ?
C32 C31 C30 110.3(8) . . ?
C32 C31 H31 124.8 . . ?
Ti2 C31A H31A 118.0 . . ?
C30A C31A Ti2 72.9(5) . . ?
C30A C31A H31A 126.8 . . ?
C30A C31A C32A 106.5(8) . . ?
C32A C31A Ti2 74.4(5) . . ?
C32A C31A H31A 126.8 . . ?
Ti2 C32A H32A 126.6 . . ?
C31A C32A Ti2 71.8(5) . . ?
C31A C32A H32A 124.8 . . ?
C31A C32A C33A 110.4(11) . . ?
C33A C32A Ti2 68.4(7) . . ?
C33A C32A H32A 124.8 . . ?
Ti2 C32 H32 113.8 . . ?
C31 C32 Ti2 74.5(5) . . ?
C31 C32 H32 128.7 . . ?
C33 C32 Ti2 76.2(9) . . ?
C33 C32 C31 102.5(11) . . ?
C33 C32 H32 128.7 . . ?
Ti2 C33A H33A 114.4 . . ?
C32A C33A Ti2 74.5(8) . . ?
C32A C33A H33A 130.6 . . ?
C34A C33A Ti2 74.4(8) . . ?
C34A C33A C32A 98.9(11) . . ?
C34A C33A H33A 130.6 . . ?
Ti2 C33 H33 127.2 . . ?
C32 C33 Ti2 72.5(8) . . ?
C32 C33 H33 121.0 . . ?
C32 C33 C34 118.0(12) . . ?
C34 C33 Ti2 71.3(7) . . ?
C34 C33 H33 121.0 . . ?
Ti2 C34 H34 128.8 . . ?
C30 C34 Ti2 72.3(7) . . ?
C30 C34 C33 100.2(11) . . ?
C30 C34 H34 128.8 . . ?
C33 C34 Ti2 74.6(7) . . ?
C33 C34 H34 128.8 . . ?
Ti2 C34A H34A 123.5 . . ?
C30A C34A Ti2 74.0(7) . . ?
C30A C34A H34A 121.2 . . ?
C33A C34A Ti2 72.8(8) . . ?
C33A C34A C30A 117.6(13) . . ?
C33A C34A H34A 121.2 . . ?
C35 O1 Li1 117.6(2) . . ?
C38 O1 C35 109.7(2) . . ?
C38 O1 Li1 132.7(2) . . ?
C39 O2 Li1 125.6(5) . . ?
C39A O2 C42 109.4(6) . . ?
C39A O2 Li1 117.4(7) . . ?
C42 O2 C39 107.7(5) . . ?
C42 O2 Li1 125.5(2) . . ?
C43 O3 Li1 119.1(4) . . ?
C43A O3 Li1 123.0(8) . . ?
C46 O3 C43 109.1(4) . . ?
C46 O3 C43A 105.9(8) . . ?
C46 O3 Li1 130.8(2) . . ?
C47 O4 C50 110.0(5) . . ?
C47 O4 Li1 124.5(4) . . ?
C47A O4 Li1 135.3(6) . . ?
C50 O4 Li1 124.2(4) . . ?
C50A O4 C47A 95.4(9) . . ?
C50A O4 Li1 116.6(5) . . ?
O1 C35 H35A 111.3 . . ?
O1 C35 H35B 111.3 . . ?
O1 C35 C36 102.3(3) . . ?
H35A C35 H35B 109.2 . . ?
C36 C35 H35A 111.3 . . ?
C36 C35 H35B 111.3 . . ?
C35 C36 H36A 110.9 . . ?
C35 C36 H36B 110.9 . . ?
C35 C36 C37 104.1(3) . . ?
H36A C36 H36B 109.0 . . ?
C37 C36 H36A 110.9 . . ?
C37 C36 H36B 110.9 . . ?
C36 C37 H37A 110.8 . . ?
C36 C37 H37B 110.8 . . ?
H37A C37 H37B 108.9 . . ?
C38 C37 C36 104.6(3) . . ?
C38 C37 H37A 110.8 . . ?
C38 C37 H37B 110.8 . . ?
O1 C38 C37 106.2(2) . . ?
O1 C38 H38A 110.5 . . ?
O1 C38 H38B 110.5 . . ?
C37 C38 H38A 110.5 . . ?
C37 C38 H38B 110.5 . . ?
H38A C38 H38B 108.7 . . ?
O2 C39 H39A 109.0 . . ?
O2 C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?
C40 C39 O2 112.9(9) . . ?
C40 C39 H39A 109.0 . . ?
C40 C39 H39B 109.0 . . ?
O2 C39A H39C 111.9 . . ?
O2 C39A H39D 111.9 . . ?
O2 C39A C40A 99.1(11) . . ?
H39C C39A H39D 109.6 . . ?
C40A C39A H39C 111.9 . . ?
C40A C39A H39D 111.9 . . ?
C39 C40 H40A 110.3 . . ?
C39 C40 H40B 110.3 . . ?
C39 C40 C41 107.2(10) . . ?
H40A C40 H40B 108.5 . . ?
C41 C40 H40A 110.3 . . ?
C41 C40 H40B 110.3 . . ?
C39A C40A H40C 112.3 . . ?
C39A C40A H40D 112.3 . . ?
H40C C40A H40D 109.9 . . ?
C41A C40A C39A 97.5(11) . . ?
C41A C40A H40C 112.3 . . ?
C41A C40A H40D 112.3 . . ?
C40A C41A H41A 111.2 . . ?
C40A C41A H41B 111.2 . . ?
C40A C41A C42 102.9(10) . . ?
H41A C41A H41B 109.1 . . ?
C42 C41A H41A 111.2 . . ?
C42 C41A H41B 111.2 . . ?
C40 C41 H41C 110.5 . . ?
C40 C41 H41D 110.5 . . ?
H41C C41 H41D 108.7 . . ?
C42 C41 C40 106.2(8) . . ?
C42 C41 H41C 110.5 . . ?
C42 C41 H41D 110.5 . . ?
O2 C42 C41A 108.3(5) . . ?
O2 C42 C41 105.4(4) . . ?
O2 C42 H42A 110.0 . . ?
O2 C42 H42B 110.0 . . ?
O2 C42 H42C 110.7 . . ?
O2 C42 H42D 110.7 . . ?
C41A C42 H42A 110.0 . . ?
C41A C42 H42B 110.0 . . ?
C41 C42 H42C 110.7 . . ?
C41 C42 H42D 110.7 . . ?
H42A C42 H42B 108.4 . . ?
H42C C42 H42D 108.8 . . ?
O3 C43 H43A 110.7 . . ?
O3 C43 H43B 110.7 . . ?
H43A C43 H43B 108.8 . . ?
C44 C43 O3 105.3(5) . . ?
C44 C43 H43A 110.7 . . ?
C44 C43 H43B 110.7 . . ?
O3 C43A H43C 111.2 . . ?
O3 C43A H43D 111.2 . . ?
O3 C43A C44A 102.7(12) . . ?
H43C C43A H43D 109.1 . . ?
C44A C43A H43C 111.2 . . ?
C44A C43A H43D 111.2 . . ?
C43 C44 H44A 110.7 . . ?
C43 C44 H44B 110.7 . . ?
H44A C44 H44B 108.8 . . ?
C45 C44 C43 105.3(6) . . ?
C45 C44 H44A 110.7 . . ?
C45 C44 H44B 110.7 . . ?
C43A C44A H44C 109.4 . . ?
C43A C44A H44D 109.4 . . ?
C43A C44A C45A 111.2(12) . . ?
H44C C44A H44D 108.0 . . ?
C45A C44A H44C 109.4 . . ?
C45A C44A H44D 109.4 . . ?
C44 C45 H45A 110.3 . . ?
C44 C45 H45B 110.3 . . ?
C44 C45 C46 107.2(5) . . ?
H45A C45 H45B 108.5 . . ?
C46 C45 H45A 110.3 . . ?
C46 C45 H45B 110.3 . . ?
C44A C45A H45C 112.6 . . ?
C44A C45A H45D 112.6 . . ?
H45C C45A H45D 110.1 . . ?
C46 C45A C44A 95.7(11) . . ?
C46 C45A H45C 112.6 . . ?
C46 C45A H45D 112.6 . . ?
O3 C46 C45 103.7(3) . . ?
O3 C46 C45A 117.9(7) . . ?
O3 C46 H46A 111.0 . . ?
O3 C46 H46B 111.0 . . ?
O3 C46 H46C 107.8 . . ?
O3 C46 H46D 107.8 . . ?
C45 C46 H46A 111.0 . . ?
C45 C46 H46B 111.0 . . ?
C45A C46 H46C 107.8 . . ?
C45A C46 H46D 107.8 . . ?
H46A C46 H46B 109.0 . . ?
H46C C46 H46D 107.2 . . ?
O4 C47 H47A 110.3 . . ?
O4 C47 H47B 110.3 . . ?
O4 C47 C48 107.2(7) . . ?
H47A C47 H47B 108.5 . . ?
C48 C47 H47A 110.3 . . ?
C48 C47 H47B 110.3 . . ?
O4 C47A H47C 109.6 . . ?
O4 C47A H47D 109.6 . . ?
H47C C47A H47D 108.1 . . ?
C48A C47A O4 110.2(13) . . ?
C48A C47A H47C 109.6 . . ?
C48A C47A H47D 109.6 . . ?
C47A C48A H48A 111.0 . . ?
C47A C48A H48B 111.0 . . ?
H48A C48A H48B 109.0 . . ?
C49A C48A C47A 104.0(17) . . ?
C49A C48A H48A 111.0 . . ?
C49A C48A H48B 111.0 . . ?
C47 C48 H48C 110.3 . . ?
C47 C48 H48D 110.3 . . ?
C47 C48 C49 107.0(9) . . ?
H48C C48 H48D 108.6 . . ?
C49 C48 H48C 110.3 . . ?
C49 C48 H48D 110.3 . . ?
C48 C49 H49A 111.6 . . ?
C48 C49 H49B 111.6 . . ?
H49A C49 H49B 109.4 . . ?
C50 C49 C48 100.8(10) . . ?
C50 C49 H49A 111.6 . . ?
C50 C49 H49B 111.6 . . ?
C48A C49A H49C 111.0 . . ?
C48A C49A H49D 111.0 . . ?
C48A C49A C50A 103.6(13) . . ?
H49C C49A H49D 109.0 . . ?
C50A C49A H49C 111.0 . . ?
C50A C49A H49D 111.0 . . ?
O4 C50 C49 104.4(7) . . ?
O4 C50 H50A 110.9 . . ?
O4 C50 H50B 110.9 . . ?
C49 C50 H50A 110.9 . . ?
C49 C50 H50B 110.9 . . ?
H50A C50 H50B 108.9 . . ?
O4 C50A C49A 97.7(11) . . ?
O4 C50A H50C 112.2 . . ?
O4 C50A H50D 112.2 . . ?
C49A C50A H50C 112.2 . . ?
C49A C50A H50D 112.2 . . ?
H50C C50A H50D 109.8 . . ?
O2 Li1 O1 114.9(2) . . ?
O2 Li1 O3 106.9(3) . . ?
O3 Li1 O1 107.4(2) . . ?
O4 Li1 O1 108.6(3) . . ?
O4 Li1 O2 109.0(2) . . ?
O4 Li1 O3 110.0(2) . . ?
N1 Ti1 C1 107.85(8) . . ?
N1 Ti1 C2 83.68(7) . . ?
N1 Ti1 C3 86.46(8) . . ?
N1 Ti1 C4 113.69(8) . . ?
N1 Ti1 C13A 105.4(4) . . ?
N1 Ti1 C13 114.10(19) . . ?
N1 Ti1 C14A 139.0(4) . . ?
N1 Ti1 C16 94.73(19) . . ?
N1 Ti1 C16A 106.5(5) . . ?
N1 Ti1 C17 87.4(2) . . ?
N1 Ti1 C17A 87.6(5) . . ?
C1 Ti1 C2 37.12(8) . . ?
C1 Ti1 C3 66.39(8) . . ?
C1 Ti1 C4 82.28(8) . . ?
C1 Ti1 C13A 95.8(5) . . ?
C1 Ti1 C13 91.0(2) . . ?
C1 Ti1 C14A 86.2(4) . . ?
C1 Ti1 C16 146.78(14) . . ?
C1 Ti1 C16A 140.3(4) . . ?
C1 Ti1 C17 120.91(18) . . ?
C1 Ti1 C17A 129.4(4) . . ?
C2 Ti1 C3 35.24(8) . . ?
C2 Ti1 C13A 130.2(6) . . ?
C2 Ti1 C13 127.1(2) . . ?
C2 Ti1 C14A 122.3(4) . . ?
C2 Ti1 C16 175.86(14) . . ?
C2 Ti1 C16A 167.0(5) . . ?
C2 Ti1 C17 148.96(18) . . ?
C2 Ti1 C17A 157.6(5) . . ?
C3 Ti1 C13A 161.3(5) . . ?
C3 Ti1 C13 153.9(2) . . ?
C3 Ti1 C14A 133.6(4) . . ?
C3 Ti1 C16 140.98(16) . . ?
C3 Ti1 C16A 135.4(4) . . ?
C3 Ti1 C17 171.7(2) . . ?
C3 Ti1 C17A 164.2(4) . . ?
C4 Ti1 C2 66.37(8) . . ?
C4 Ti1 C3 36.83(8) . . ?
C4 Ti1 C13A 139.5(4) . . ?
C4 Ti1 C13 131.5(2) . . ?
C4 Ti1 C14A 106.2(4) . . ?
C4 Ti1 C16 111.03(19) . . ?
C4 Ti1 C16A 101.6(4) . . ?
C4 Ti1 C17 143.42(19) . . ?
C4 Ti1 C17A 135.8(5) . . ?
C13A Ti1 C14A 33.7(4) . . ?
C13 Ti1 C16 57.0(3) . . ?
C16A Ti1 C13A 55.8(7) . . ?
C16A Ti1 C14A 54.5(4) . . ?
C16A Ti1 C17A 34.2(5) . . ?
C17 Ti1 C13 34.4(2) . . ?
C17 Ti1 C16 34.38(18) . . ?
C17A Ti1 C13A 34.1(5) . . ?
C17A Ti1 C14A 56.0(6) . . ?
C1 Si1 C7 107.19(12) . . ?
C1 Si1 C8 114.12(12) . . ?
C1 Si1 C9 114.10(12) . . ?
C8 Si1 C7 108.41(14) . . ?
C9 Si1 C7 105.86(13) . . ?
C9 Si1 C8 106.74(14) . . ?
C4 Si2 C10 107.38(12) . . ?
C4 Si2 C11 113.51(14) . . ?
C4 Si2 C12 114.25(12) . . ?
C10 Si2 C12 105.24(15) . . ?
C11 Si2 C10 108.56(16) . . ?
C11 Si2 C12 107.47(15) . . ?
N1 N1 Ti1 176.3(2) 2_567 . ?
Ti1 C1 H1 108.9 . . ?
Si1 C1 Ti1 125.20(11) . . ?
Si1 C1 H1 108.9 . . ?
C2 C1 Ti1 74.60(12) . . ?
C2 C1 Si1 126.13(17) . . ?
C2 C1 H1 108.9 . . ?
C1 C2 Ti1 68.28(11) . . ?
C1 C2 C5 117.2(2) . . ?
C3 C2 Ti1 72.81(12) . . ?
C3 C2 C1 122.0(2) . . ?
C3 C2 C5 120.3(2) . . ?
C5 C2 Ti1 126.13(16) . . ?
C2 C3 Ti1 71.95(12) . . ?
C2 C3 C4 122.1(2) . . ?
C2 C3 C6 120.1(2) . . ?
C4 C3 Ti1 68.31(12) . . ?
C4 C3 C6 117.0(2) . . ?
C6 C3 Ti1 125.25(16) . . ?
Ti1 C4 H4 106.3 . . ?
Si2 C4 Ti1 131.75(12) . . ?
Si2 C4 H4 106.3 . . ?
C3 C4 Ti1 74.87(13) . . ?
C3 C4 Si2 126.77(17) . . ?
C3 C4 H4 106.3 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Ti1 C13A H13A 119.4 . . ?
C14A C13A Ti1 73.6(9) . . ?
C14A C13A H13A 126.4 . . ?
C14A C13A C17A 107(2) . . ?
C17A C13A Ti1 72.6(12) . . ?
C17A C13A H13A 126.4 . . ?
Ti1 C13 H13 119.1 . . ?
C14 C13 Ti1 74.0(4) . . ?
C14 C13 H13 126.6 . . ?
C17 C13 Ti1 72.3(4) . . ?
C17 C13 H13 126.6 . . ?
C17 C13 C14 106.7(8) . . ?
Ti1 C14A H14A 119.3 . . ?
C13A C14A Ti1 72.8(10) . . ?
C13A C14A H14A 125.8 . . ?
C15A C14A Ti1 74.0(8) . . ?
C15A C14A C13A 108.4(16) . . ?
C15A C14A H14A 125.8 . . ?
Ti1 C14 H14 120.8 . . ?
C13 C14 Ti1 71.7(4) . . ?
C13 C14 H14 125.8 . . ?
C15 C14 Ti1 73.4(3) . . ?
C15 C14 C13 108.4(6) . . ?
C15 C14 H14 125.8 . . ?
Ti1 C15 H15 120.3 . . ?
C14 C15 Ti1 73.4(3) . . ?
C14 C15 H15 125.4 . . ?
C14 C15 C16 109.2(5) . . ?
C16 C15 Ti1 72.6(3) . . ?
C16 C15 H15 125.4 . . ?
Ti1 C15A H15A 120.8 . . ?
C14A C15A Ti1 73.1(8) . . ?
C14A C15A H15A 125.7 . . ?
C16A C15A Ti1 72.0(7) . . ?
C16A C15A C14A 108.5(13) . . ?
C16A C15A H15A 125.7 . . ?
Ti1 C16 H16 119.9 . . ?
C15 C16 Ti1 73.9(3) . . ?
C15 C16 H16 126.3 . . ?
C15 C16 C17 107.4(5) . . ?
C17 C16 Ti1 71.8(4) . . ?
C17 C16 H16 126.3 . . ?
Ti1 C16A H16A 117.7 . . ?
C15A C16A Ti1 75.7(8) . . ?
C15A C16A H16A 124.9 . . ?
C15A C16A C17A 110.2(14) . . ?
C17A C16A Ti1 73.4(9) . . ?
C17A C16A H16A 124.9 . . ?
Ti1 C17 H17 118.8 . . ?
C13 C17 Ti1 73.4(5) . . ?
C13 C17 C16 108.3(8) . . ?
C13 C17 H17 125.8 . . ?
C16 C17 Ti1 73.8(4) . . ?
C16 C17 H17 125.8 . . ?
Ti1 C17A H17A 119.1 . . ?
C13A C17A Ti1 73.4(11) . . ?
C13A C17A H17A 127.2 . . ?
C16A C17A Ti1 72.4(10) . . ?
C16A C17A C13A 105.6(18) . . ?
C16A C17A H17A 127.2 . . ?

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
Ti2 C18 C19 C20 -49.60(18) . . . . ?
Ti2 C18 C19 C22 120.83(18) . . . . ?
Ti2 C19 C20 C21 -49.32(18) . . . . ?
Ti2 C19 C20 C23 122.8(2) . . . . ?
Ti2 C20 C21 Si4 123.96(18) . . . . ?
Ti2 C30 C31 C32 -62.2(6) . . . . ?
Ti2 C30 C34 C33 70.1(7) . . . . ?
Ti2 C30A C31A C32A -67.4(6) . . . . ?
Ti2 C30A C34A C33A 60.2(10) . . . . ?
Ti2 C31 C32 C33 -71.7(9) . . . . ?
Ti2 C31A C32A C33A -57.6(8) . . . . ?
Ti2 C32A C33A C34A -71.0(8) . . . . ?
Ti2 C32 C33 C34 -56.7(10) . . . . ?
Ti2 C33A C34A C30A -60.8(9) . . . . ?
Ti2 C33 C34 C30 -68.3(7) . . . . ?
Si3 C18 C19 Ti2 -126.78(17) . . . . ?
Si3 C18 C19 C20 -176.38(16) . . . . ?
Si3 C18 C19 C22 -5.9(3) . . . . ?
C18 C19 C20 Ti2 47.91(18) . . . . ?
C18 C19 C20 C21 -1.4(3) . . . . ?
C18 C19 C20 C23 170.7(2) . . . . ?
C19 C20 C21 Ti2 51.44(19) . . . . ?
C19 C20 C21 Si4 175.40(17) . . . . ?
C22 C19 C20 Ti2 -122.35(19) . . . . ?
C22 C19 C20 C21 -171.7(2) . . . . ?
C22 C19 C20 C23 0.4(3) . . . . ?
C23 C20 C21 Ti2 -120.87(18) . . . . ?
C23 C20 C21 Si4 3.1(3) . . . . ?
C24 Si3 C18 Ti2 84.20(16) . . . . ?
C24 Si3 C18 C19 -176.76(19) . . . . ?
C25 Si3 C18 Ti2 -35.84(18) . . . . ?
C25 Si3 C18 C19 63.2(2) . . . . ?
C26 Si3 C18 Ti2 -158.01(14) . . . . ?
C26 Si3 C18 C19 -59.0(2) . . . . ?
C27A Si4 C21 Ti2 -80.1(9) . . . . ?
C27A Si4 C21 C20 -178.0(9) . . . . ?
C27 Si4 C21 Ti2 -89.3(9) . . . . ?
C27 Si4 C21 C20 172.7(9) . . . . ?
C28A Si4 C21 Ti2 31.4(8) . . . . ?
C28A Si4 C21 C20 -66.6(8) . . . . ?
C28 Si4 C21 Ti2 40.3(9) . . . . ?
C28 Si4 C21 C20 -57.6(9) . . . . ?
C29A Si4 C21 Ti2 157.4(10) . . . . ?
C29A Si4 C21 C20 59.5(11) . . . . ?
C29 Si4 C21 Ti2 156.8(8) . . . . ?
C29 Si4 C21 C20 58.8(8) . . . . ?
C30 C31 C32 Ti2 61.3(5) . . . . ?
C30 C31 C32 C33 -10.4(11) . . . . ?
C30A C31A C32A Ti2 66.4(6) . . . . ?
C30A C31A C32A C33A 8.8(11) . . . . ?
C31 C30 C34 Ti2 -67.0(5) . . . . ?
C31 C30 C34 C33 3.1(9) . . . . ?
C31 C32 C33 Ti2 70.4(6) . . . . ?
C31 C32 C33 C34 13.7(14) . . . . ?
C31A C30A C34A Ti2 -65.9(6) . . . . ?
C31A C30A C34A C33A -5.8(13) . . . . ?
C31A C32A C33A Ti2 59.6(7) . . . . ?
C31A C32A C33A C34A -11.3(12) . . . . ?
C32A C33A C34A Ti2 71.0(8) . . . . ?
C32A C33A C34A C30A 10.3(13) . . . . ?
C32 C33 C34 Ti2 57.3(10) . . . . ?
C32 C33 C34 C30 -11.0(13) . . . . ?
C34 C30 C31 Ti2 66.6(6) . . . . ?
C34 C30 C31 C32 4.4(9) . . . . ?
C34A C30A C31A Ti2 64.9(7) . . . . ?
C34A C30A C31A C32A -2.5(10) . . . . ?
O1 C35 C36 C37 35.9(4) . . . . ?
O2 C39 C40 C41 0.2(16) . . . . ?
O2 C39A C40A C41A -44.6(16) . . . . ?
O3 C43 C44 C45 -31.2(9) . . . . ?
O3 C43A C44A C45A -12(2) . . . . ?
O4 C47 C48 C49 -4.4(11) . . . . ?
O4 C47A C48A C49A 10(2) . . . . ?
C35 O1 C38 C37 15.7(4) . . . . ?
C35 C36 C37 C38 -27.0(4) . . . . ?
C36 C37 C38 O1 7.7(4) . . . . ?
C38 O1 C35 C36 -32.5(4) . . . . ?
C39 O2 C42 C41 -7.8(6) . . . . ?
C39 C40 C41 C42 -5.1(16) . . . . ?
C39A O2 C42 C41A -1.3(7) . . . . ?
C39A C40A C41A C42 43.3(16) . . . . ?
C40 C41 C42 O2 7.9(10) . . . . ?
C40A C41A C42 O2 -31.1(15) . . . . ?
C42 O2 C39 C40 5.0(11) . . . . ?
C42 O2 C39A C40A 26.8(9) . . . . ?
C43 O3 C46 C45 -12.9(6) . . . . ?
C43 C44 C45 C46 23.4(10) . . . . ?
C43A O3 C46 C45A -28.7(14) . . . . ?
C43A C44A C45A C46 -3(2) . . . . ?
C44 C45 C46 O3 -6.6(9) . . . . ?
C44A C45A C46 O3 19.0(18) . . . . ?
C46 O3 C43 C44 27.9(6) . . . . ?
C46 O3 C43A C44A 22.0(13) . . . . ?
C47 O4 C50 C49 -34.2(13) . . . . ?
C47 C48 C49 C50 -15.2(12) . . . . ?
C47A O4 C50A C49A 48.8(14) . . . . ?
C47A C48A C49A C50A 22(2) . . . . ?
C48A C49A C50A O4 -48.9(19) . . . . ?
C48 C49 C50 O4 28.2(12) . . . . ?
C50 O4 C47 C48 23.9(11) . . . . ?
C50A O4 C47A C48A -41.2(17) . . . . ?
Li1 O1 C35 C36 147.5(3) . . . . ?
Li1 O1 C38 C37 -164.3(3) . . . . ?
Li1 O2 C39 C40 173.0(9) . . . . ?
Li1 O2 C39A C40A 177.9(6) . . . . ?
Li1 O2 C42 C41A -149.5(8) . . . . ?
Li1 O2 C42 C41 -175.9(6) . . . . ?
Li1 O3 C43 C44 -142.2(5) . . . . ?
Li1 O3 C43A C44A -163.7(9) . . . . ?
Li1 O3 C46 C45 155.5(5) . . . . ?
Li1 O3 C46 C45A 157.7(13) . . . . ?
Li1 O4 C47 C48 -168.8(7) . . . . ?
Li1 O4 C47A C48A -178.5(10) . . . . ?
Li1 O4 C50 C49 158.5(7) . . . . ?
Li1 O4 C50A C49A -163.4(8) . . . . ?
Ti1 C1 C2 C3 -51.39(19) . . . . ?
Ti1 C1 C2 C5 120.58(19) . . . . ?
Ti1 C2 C3 C4 -48.43(19) . . . . ?
Ti1 C2 C3 C6 120.8(2) . . . . ?
Ti1 C3 C4 Si2 131.22(19) . . . . ?
Ti1 C13A C14A C15A -65.9(10) . . . . ?
Ti1 C13A C17A C16A 65.7(11) . . . . ?
Ti1 C13 C14 C15 -64.7(4) . . . . ?
Ti1 C13 C17 C16 66.1(5) . . . . ?
Ti1 C14A C15A C16A -63.8(9) . . . . ?
Ti1 C14 C15 C16 -64.3(3) . . . . ?
Ti1 C15 C16 C17 -64.4(4) . . . . ?
Ti1 C15A C16A C17A -66.0(11) . . . . ?
Ti1 C16 C17 C13 -65.8(5) . . . . ?
Ti1 C16A C17A C13A -66.4(12) . . . . ?
Si1 C1 C2 Ti1 -122.63(18) . . . . ?
Si1 C1 C2 C3 -174.01(17) . . . . ?
Si1 C1 C2 C5 -2.0(3) . . . . ?
C1 C2 C3 Ti1 49.45(18) . . . . ?
C1 C2 C3 C4 1.0(3) . . . . ?
C1 C2 C3 C6 170.3(2) . . . . ?
C2 C3 C4 Ti1 50.0(2) . . . . ?
C2 C3 C4 Si2 -178.82(17) . . . . ?
C5 C2 C3 Ti1 -122.3(2) . . . . ?
C5 C2 C3 C4 -170.7(2) . . . . ?
C5 C2 C3 C6 -1.4(3) . . . . ?
C6 C3 C4 Ti1 -119.63(19) . . . . ?
C6 C3 C4 Si2 11.6(3) . . . . ?
C7 Si1 C1 Ti1 91.52(16) . . . . ?
C7 Si1 C1 C2 -172.02(19) . . . . ?
C8 Si1 C1 Ti1 -28.54(19) . . . . ?
C8 Si1 C1 C2 67.9(2) . . . . ?
C9 Si1 C1 Ti1 -151.64(14) . . . . ?
C9 Si1 C1 C2 -55.2(2) . . . . ?
C10 Si2 C4 Ti1 -89.93(18) . . . . ?
C10 Si2 C4 C3 166.8(2) . . . . ?
C11 Si2 C4 Ti1 30.1(2) . . . . ?
C11 Si2 C4 C3 -73.2(2) . . . . ?
C12 Si2 C4 Ti1 153.77(16) . . . . ?
C12 Si2 C4 C3 50.5(3) . . . . ?
C13A C14A C15A Ti1 65.1(11) . . . . ?
C13A C14A C15A C16A 1.3(16) . . . . ?
C13 C14 C15 Ti1 63.6(4) . . . . ?
C13 C14 C15 C16 -0.6(6) . . . . ?
C14A C13A C17A Ti1 -65.9(11) . . . . ?
C14A C13A C17A C16A -0.2(18) . . . . ?
C14A C15A C16A Ti1 64.5(9) . . . . ?
C14A C15A C16A C17A -1.5(16) . . . . ?
C14 C13 C17 Ti1 -66.5(5) . . . . ?
C14 C13 C17 C16 -0.4(8) . . . . ?
C14 C15 C16 Ti1 64.8(4) . . . . ?
C14 C15 C16 C17 0.4(6) . . . . ?
C15 C16 C17 Ti1 65.8(3) . . . . ?
C15 C16 C17 C13 0.0(7) . . . . ?
C15A C16A C17A Ti1 67.4(10) . . . . ?
C15A C16A C17A C13A 1.0(18) . . . . ?
C17 C13 C14 Ti1 65.4(5) . . . . ?
C17 C13 C14 C15 0.7(7) . . . . ?
C17A C13A C14A Ti1 65.2(12) . . . . ?
C17A C13A C14A C15A -0.7(18) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 7.848
_oxdiff_exptl_absorpt_empirical_full_min 0.612
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       'Magnetic properties'
