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

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

data_3
_database_code_depnum_ccdc_archive 'CCDC 1577130'
_audit_update_record             
;
2017-10-23 deposited with the CCDC.
2017-10-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        3
_chemical_name_common            3
_chemical_melting_point          ?
_chemical_formula_moiety         'C59 H104 N2 Si4 Ti2'
_chemical_formula_sum            'C59 H104 N2 Si4 Ti2'
_chemical_formula_weight         1049.60

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'

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

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

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

_cell_length_a                   20.9788(8)
_cell_length_b                   13.1934(4)
_cell_length_c                   22.3687(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.357(4)
_cell_angle_gamma                90
_cell_volume                     5997.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17855
_cell_measurement_theta_min      2.1640
_cell_measurement_theta_max      29.7050

_exptl_crystal_description       Block
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_F_000             2288
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.383
_shelx_estimated_absorpt_T_min   0.977
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.46621
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  
'Rigaku FRE+ equipped with VHF Varimax confocal mirrors and an AFC10 goniometer and HG Saturn 724+ detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_reflns_number            65678
_diffrn_reflns_av_unetI/netI     0.1115
_diffrn_reflns_av_R_equivalents  0.1678
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.177
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_full        25.028
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10592
_reflns_number_gt                6290
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -78.00  73.00   1.00   70.00    --  -17.00  18.00-180.00  151
  2  ω   -100.00   2.00   1.00   70.00    --  -17.00 -72.00  60.00  102
  3  ω    -87.00  22.00   1.00   70.00    --  -17.00 -72.00  30.00  109
  4  ω    -66.00  68.00   1.00   70.00    --  -17.00   0.00-180.00  134
  5  ω     58.00  73.00   1.00   70.00    --  -17.00  36.00 -60.00   15
  6  ω   -107.00 -37.00   1.00   70.00    --  -17.00   0.00-150.00   70
;
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0625P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10592
_refine_ls_number_parameters     785
_refine_ls_number_restraints     100
_refine_ls_R_factor_all          0.1258
_refine_ls_R_factor_gt           0.0610
_refine_ls_wR_factor_ref         0.1448
_refine_ls_wR_factor_gt          0.1218
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.69393(3) 0.45429(5) 0.45033(3) 0.0306(2) Uani 1 1 d . . . . .
Ti2 Ti 0.78833(3) 0.44151(5) 0.54775(3) 0.02265(18) Uani 1 1 d . . . . .
Si1 Si 0.89482(5) 0.19938(8) 0.51795(5) 0.0259(3) Uani 1 1 d . . . . .
Si2 Si 0.74742(6) 0.61074(9) 0.34310(5) 0.0424(3) Uani 1 1 d . . . . .
Si3 Si 0.69834(5) 0.52324(8) 0.68243(5) 0.0289(3) Uani 1 1 d . . . . .
Si4A Si 0.58840(12) 0.1872(2) 0.45519(14) 0.0248(7) Uani 0.511(3) 1 d D . P A 1
Si4B Si 0.59503(12) 0.2202(2) 0.42645(14) 0.0247(7) Uani 0.489(3) 1 d D . P A 2
N1 N 0.85246(14) 0.6694(2) 0.60083(13) 0.0280(8) Uani 1 1 d . . . . .
N2 N 0.90177(14) 0.5478(2) 0.65615(13) 0.0258(7) Uani 1 1 d . . . . .
C1 C 0.84893(17) 0.5669(3) 0.60733(15) 0.0239(8) Uani 1 1 d . . . . .
C2 C 0.93619(17) 0.6350(3) 0.67939(16) 0.0285(9) Uani 1 1 d . . . . .
C3 C 0.90538(18) 0.7130(3) 0.64489(17) 0.0304(9) Uani 1 1 d . . . . .
C4 C 0.9205(2) 0.8229(3) 0.64728(18) 0.0384(10) Uani 1 1 d . . . . .
H4A H 0.930107 0.843873 0.608405 0.058 Uiso 1 1 calc R U . . .
H4B H 0.958822 0.836449 0.681556 0.058 Uiso 1 1 calc R U . . .
H4C H 0.882560 0.861040 0.653471 0.058 Uiso 1 1 calc R U . . .
C5 C 0.81044(19) 0.7303(3) 0.55169(17) 0.0398(11) Uani 1 1 d . . . . .
H5A H 0.837109 0.759228 0.525617 0.060 Uiso 1 1 calc R U . . .
H5B H 0.790152 0.785193 0.570048 0.060 Uiso 1 1 calc R U . . .
H5C H 0.775962 0.687253 0.526556 0.060 Uiso 1 1 calc R U . . .
C6 C 0.91900(18) 0.4482(3) 0.68245(16) 0.0343(10) Uani 1 1 d . . . . .
H6A H 0.912048 0.445948 0.724170 0.051 Uiso 1 1 calc R U . . .
H6B H 0.965340 0.434221 0.684350 0.051 Uiso 1 1 calc R U . . .
H6C H 0.891278 0.397053 0.656645 0.051 Uiso 1 1 calc R U . . .
C7 C 0.99485(18) 0.6337(3) 0.73356(17) 0.0418(11) Uani 1 1 d . . . . .
H7A H 0.982182 0.605889 0.769577 0.063 Uiso 1 1 calc R U . . .
H7B H 1.011305 0.702974 0.742596 0.063 Uiso 1 1 calc R U . . .
H7C H 1.029430 0.591468 0.723967 0.063 Uiso 1 1 calc R U . . .
C8 C 0.61669(17) 0.4845(3) 0.51524(16) 0.0332(10) Uani 1 1 d . . . . .
H8 H 0.600599 0.551072 0.518565 0.040 Uiso 1 1 calc R U . . .
C9 C 0.67150(16) 0.4371(3) 0.55674(16) 0.0252(9) Uani 1 1 d . . . . .
C10 C 0.68215(16) 0.3414(3) 0.53132(16) 0.0265(9) Uani 1 1 d . . . . .
C11 C 0.63063(18) 0.3234(3) 0.47437(18) 0.0397(11) Uani 1 1 d D . . . .
C12 C 0.59156(18) 0.4142(3) 0.46908(18) 0.0423(12) Uani 1 1 d . . . . .
H12 H 0.552666 0.425009 0.437356 0.051 Uiso 1 1 calc R U . . .
C13 C 0.73613(17) 0.2934(3) 0.57400(16) 0.0273(9) Uani 1 1 d . . . . .
H13 H 0.756541 0.231205 0.568042 0.033 Uiso 1 1 calc R U . . .
C14 C 0.75304(16) 0.3564(3) 0.62651(16) 0.0242(9) Uani 1 1 d . . . . .
H14 H 0.784751 0.339176 0.663400 0.029 Uiso 1 1 calc R U . . .
C15 C 0.71675(16) 0.4491(3) 0.61757(15) 0.0248(9) Uani 1 1 d . . . . .
C16 C 0.86274(17) 0.4968(3) 0.48623(15) 0.0253(9) Uani 1 1 d . . . . .
H16 H 0.878002 0.564885 0.490601 0.030 Uiso 1 1 calc R U . . .
C17 C 0.88945(17) 0.4154(3) 0.52387(15) 0.0256(9) Uani 1 1 d . . . . .
H17 H 0.928696 0.419398 0.555941 0.031 Uiso 1 1 calc R U . . .
C18 C 0.85065(16) 0.3242(3) 0.50856(15) 0.0232(9) Uani 1 1 d . . . . .
C19 C 0.79906(17) 0.3551(3) 0.45485(15) 0.0251(9) Uani 1 1 d . . . . .
C20 C 0.80786(17) 0.4590(3) 0.43956(15) 0.0256(9) Uani 1 1 d . . . . .
C21 C 0.76071(19) 0.4849(3) 0.38200(15) 0.0309(10) Uani 1 1 d . . . . .
C22 C 0.72667(19) 0.3928(3) 0.36316(16) 0.0326(10) Uani 1 1 d . . . . .
H22 H 0.694822 0.384241 0.325074 0.039 Uiso 1 1 calc R U . . .
C23 C 0.74556(17) 0.3157(3) 0.40739(15) 0.0281(9) Uani 1 1 d . . . . .
H23 H 0.726599 0.250067 0.406151 0.034 Uiso 1 1 calc R U . . .
C24A C 0.6628(6) 0.6975(8) 0.6060(5) 0.036(2) Uani 0.621(15) 1 d . . P B 1
H24A H 0.680284 0.661788 0.575046 0.054 Uiso 0.621(15) 1 calc R U P B 1
H24B H 0.668134 0.770754 0.601649 0.054 Uiso 0.621(15) 1 calc R U P B 1
H24C H 0.616008 0.681508 0.599755 0.054 Uiso 0.621(15) 1 calc R U P B 1
C24B C 0.6964(10) 0.7170(13) 0.6177(8) 0.040(4) Uani 0.379(15) 1 d . . P B 2
H24D H 0.740989 0.729347 0.643107 0.060 Uiso 0.379(15) 1 calc R U P B 2
H24E H 0.673932 0.781941 0.606438 0.060 Uiso 0.379(15) 1 calc R U P B 2
H24F H 0.698887 0.680588 0.580136 0.060 Uiso 0.379(15) 1 calc R U P B 2
C25A C 0.7003(6) 0.6640(5) 0.6706(4) 0.032(2) Uani 0.621(15) 1 d . . P B 1
H25A H 0.747325 0.684026 0.675965 0.038 Uiso 0.621(15) 1 calc R U P B 1
C25B C 0.6578(9) 0.6529(8) 0.6544(5) 0.025(4) Uani 0.379(15) 1 d . . P B 2
H25B H 0.615132 0.636067 0.624559 0.030 Uiso 0.379(15) 1 calc R U P B 2
C26A C 0.6744(6) 0.7202(9) 0.7205(5) 0.047(3) Uani 0.621(15) 1 d . . P B 1
H26A H 0.627533 0.705486 0.714850 0.071 Uiso 0.621(15) 1 calc R U P B 1
H26B H 0.680613 0.793316 0.716755 0.071 Uiso 0.621(15) 1 calc R U P B 1
H26C H 0.698807 0.697289 0.761450 0.071 Uiso 0.621(15) 1 calc R U P B 1
C26B C 0.6393(9) 0.7141(14) 0.7065(8) 0.034(4) Uani 0.379(15) 1 d . . P B 2
H26D H 0.611149 0.672715 0.725884 0.052 Uiso 0.379(15) 1 calc R U P B 2
H26E H 0.615529 0.775627 0.689243 0.052 Uiso 0.379(15) 1 calc R U P B 2
H26F H 0.679365 0.732883 0.737538 0.052 Uiso 0.379(15) 1 calc R U P B 2
C27 C 0.8253(5) 0.5720(10) 0.7724(5) 0.060(3) Uani 0.621(15) 1 d . . P B 1
H27A H 0.843196 0.583691 0.736471 0.090 Uiso 0.621(15) 1 calc R U P B 1
H27B H 0.858968 0.540078 0.805342 0.090 Uiso 0.621(15) 1 calc R U P B 1
H27C H 0.812230 0.636890 0.787083 0.090 Uiso 0.621(15) 1 calc R U P B 1
C27A C 0.8095(7) 0.6192(13) 0.7522(7) 0.038(3) Uani 0.379(15) 1 d . U P B 2
H27D H 0.816835 0.627908 0.710921 0.057 Uiso 0.379(15) 1 calc R U P B 2
H27E H 0.851887 0.617979 0.782869 0.057 Uiso 0.379(15) 1 calc R U P B 2
H27F H 0.782880 0.675598 0.761124 0.057 Uiso 0.379(15) 1 calc R U P B 2
C28 C 0.7683(2) 0.5058(4) 0.75515(18) 0.0551(13) Uani 1 1 d . . . . .
H28 H 0.787452 0.438328 0.749065 0.066 Uiso 0.621(15) 1 calc R U P B 1
H28A H 0.796713 0.447396 0.749699 0.066 Uiso 0.379(15) 1 calc R U P B 2
C29 C 0.7455(2) 0.4927(5) 0.81434(19) 0.0783(18) Uani 1 1 d . . . . .
H29A H 0.724081 0.555186 0.822969 0.117 Uiso 1 1 calc R U . . .
H29B H 0.783483 0.478178 0.848722 0.117 Uiso 1 1 calc R U . . .
H29C H 0.714131 0.436399 0.809339 0.117 Uiso 1 1 calc R U . . .
C30 C 0.6300(3) 0.3500(4) 0.7058(3) 0.0878(19) Uani 1 1 d . . . . .
H30A H 0.633148 0.320231 0.666446 0.132 Uiso 1 1 calc R U . . .
H30B H 0.591729 0.321760 0.717654 0.132 Uiso 1 1 calc R U . . .
H30C H 0.670031 0.334200 0.737694 0.132 Uiso 1 1 calc R U . . .
C31 C 0.6226(2) 0.4633(4) 0.6989(2) 0.0519(13) Uani 1 1 d . . . . .
H31A H 0.615802 0.492190 0.738164 0.062 Uiso 0.379(15) 1 calc R U P B 2
C32A C 0.5622(8) 0.5043(12) 0.6549(10) 0.074(5) Uani 0.621(15) 1 d . . P B 1
H32A H 0.562911 0.578567 0.656585 0.111 Uiso 0.621(15) 1 calc R U P B 1
H32B H 0.522962 0.479209 0.666445 0.111 Uiso 0.621(15) 1 calc R U P B 1
H32C H 0.561302 0.482060 0.612894 0.111 Uiso 0.621(15) 1 calc R U P B 1
C32 C 0.5548(13) 0.455(2) 0.6515(15) 0.077(7) Uani 0.379(15) 1 d . . P B 2
H32D H 0.532842 0.520969 0.647055 0.116 Uiso 0.379(15) 1 calc R U P B 2
H32E H 0.527507 0.404949 0.666118 0.116 Uiso 0.379(15) 1 calc R U P B 2
H32F H 0.561251 0.433261 0.611518 0.116 Uiso 0.379(15) 1 calc R U P B 2
C33 C 0.90910(18) 0.1788(3) 0.65064(16) 0.0327(10) Uani 1 1 d . . . . .
H33A H 0.873184 0.228395 0.641912 0.049 Uiso 1 1 calc R U . . .
H33B H 0.939265 0.194320 0.690592 0.049 Uiso 1 1 calc R U . . .
H33C H 0.890956 0.110639 0.651864 0.049 Uiso 1 1 calc R U . . .
C34 C 0.94633(17) 0.1838(3) 0.60008(16) 0.0291(9) Uani 1 1 d . . . . .
H34 H 0.974361 0.245918 0.609027 0.035 Uiso 1 1 calc R U . . .
C35 C 0.99471(19) 0.0940(3) 0.60706(18) 0.0439(11) Uani 1 1 d . . . . .
H35A H 0.969979 0.030824 0.596012 0.066 Uiso 1 1 calc R U . . .
H35B H 1.020766 0.089991 0.649911 0.066 Uiso 1 1 calc R U . . .
H35C H 1.024123 0.103994 0.579692 0.066 Uiso 1 1 calc R U . . .
C36 C 0.81149(19) 0.0337(3) 0.54027(18) 0.0385(11) Uani 1 1 d . . . . .
H36A H 0.847512 -0.000780 0.569511 0.058 Uiso 1 1 calc R U . . .
H36B H 0.778078 -0.016124 0.520857 0.058 Uiso 1 1 calc R U . . .
H36C H 0.791699 0.084232 0.562257 0.058 Uiso 1 1 calc R U . . .
C37 C 0.83828(18) 0.0862(3) 0.49062(16) 0.0301(9) Uani 1 1 d . . . . .
H37 H 0.799228 0.113137 0.459459 0.036 Uiso 1 1 calc R U . . .
C38 C 0.8685(2) 0.0040(3) 0.45778(18) 0.0406(11) Uani 1 1 d . . . . .
H38A H 0.880697 0.033462 0.421959 0.061 Uiso 1 1 calc R U . . .
H38B H 0.836360 -0.050370 0.444066 0.061 Uiso 1 1 calc R U . . .
H38C H 0.907816 -0.023784 0.486329 0.061 Uiso 1 1 calc R U . . .
C39 C 0.95318(18) 0.2106(3) 0.46524(17) 0.0347(10) Uani 1 1 d . . . . .
H39 H 0.970969 0.141238 0.461330 0.042 Uiso 1 1 calc R U . . .
C40 C 1.01217(19) 0.2804(3) 0.48925(18) 0.0418(11) Uani 1 1 d . . . . .
H40A H 0.996548 0.348739 0.495235 0.063 Uiso 1 1 calc R U . . .
H40B H 1.039139 0.282780 0.459233 0.063 Uiso 1 1 calc R U . . .
H40C H 1.038618 0.254366 0.528663 0.063 Uiso 1 1 calc R U . . .
C41 C 0.9161(2) 0.2446(3) 0.39984(17) 0.0416(11) Uani 1 1 d . . . . .
H41A H 0.878097 0.200310 0.384492 0.062 Uiso 1 1 calc R U . . .
H41B H 0.945687 0.240509 0.372192 0.062 Uiso 1 1 calc R U . . .
H41C H 0.901068 0.314684 0.401324 0.062 Uiso 1 1 calc R U . . .
C42 C 0.8272(3) 0.7766(4) 0.3209(2) 0.0807(18) Uani 1 1 d . . . . .
H42A H 0.816532 0.762518 0.276465 0.121 Uiso 1 1 calc R U . . .
H42B H 0.869972 0.810747 0.333072 0.121 Uiso 1 1 calc R U . . .
H42C H 0.793241 0.820398 0.330253 0.121 Uiso 1 1 calc R U . . .
C43 C 0.8302(2) 0.6766(3) 0.35653(19) 0.0544(13) Uani 1 1 d . . . . .
H43 H 0.842491 0.695598 0.401206 0.065 Uiso 1 1 calc R U . . .
C44 C 0.8871(2) 0.6085(4) 0.3466(2) 0.0610(14) Uani 1 1 d . . . . .
H44A H 0.891475 0.549037 0.373518 0.092 Uiso 1 1 calc R U . . .
H44B H 0.928305 0.647080 0.356495 0.092 Uiso 1 1 calc R U . . .
H44C H 0.877374 0.586506 0.303411 0.092 Uiso 1 1 calc R U . . .
C45 C 0.7502(3) 0.5474(4) 0.2215(2) 0.0765(17) Uani 1 1 d . . . . .
H45A H 0.790087 0.587493 0.223828 0.115 Uiso 1 1 calc R U . . .
H45B H 0.725945 0.540106 0.178234 0.115 Uiso 1 1 calc R U . . .
H45C H 0.762473 0.480149 0.239326 0.115 Uiso 1 1 calc R U . . .
C46 C 0.7066(2) 0.6012(3) 0.25771(18) 0.0517(13) Uani 1 1 d . . . . .
H46 H 0.701621 0.672460 0.242009 0.062 Uiso 1 1 calc R U . . .
C47 C 0.6379(2) 0.5562(4) 0.24143(19) 0.0615(15) Uani 1 1 d . . . . .
H47A H 0.640488 0.483585 0.251024 0.092 Uiso 1 1 calc R U . . .
H47B H 0.618039 0.565775 0.197302 0.092 Uiso 1 1 calc R U . . .
H47C H 0.610948 0.590069 0.265450 0.092 Uiso 1 1 calc R U . . .
C48 C 0.6513(3) 0.7690(4) 0.3497(2) 0.0746(17) Uani 1 1 d . . . . .
H48A H 0.680981 0.820016 0.339668 0.112 Uiso 1 1 calc R U . . .
H48B H 0.625111 0.799606 0.375632 0.112 Uiso 1 1 calc R U . . .
H48C H 0.621949 0.743558 0.311514 0.112 Uiso 1 1 calc R U . . .
C49 C 0.6920(2) 0.6805(3) 0.38469(19) 0.0559(14) Uani 1 1 d . . . . .
H49 H 0.721269 0.709822 0.423024 0.067 Uiso 1 1 calc R U . . .
C50 C 0.6488(2) 0.5974(3) 0.40593(19) 0.0507(13) Uani 1 1 d . . . . .
H50A H 0.613876 0.577909 0.369178 0.061 Uiso 1 1 calc R U . . .
H50B H 0.626620 0.630301 0.435080 0.061 Uiso 1 1 calc R U . . .
C51A C 0.5484(5) 0.2474(8) 0.3262(4) 0.047(3) Uani 0.511(3) 1 d . . P A 1
H51A H 0.571807 0.311322 0.338501 0.070 Uiso 0.511(3) 1 calc R U P A 1
H51B H 0.511100 0.259264 0.290717 0.070 Uiso 0.511(3) 1 calc R U P A 1
H51C H 0.578450 0.198151 0.315017 0.070 Uiso 0.511(3) 1 calc R U P A 1
C51B C 0.5476(4) 0.1524(7) 0.2998(4) 0.039(2) Uani 0.489(3) 1 d . . P A 2
H51D H 0.564435 0.085160 0.314234 0.058 Uiso 0.489(3) 1 calc R U P A 2
H51E H 0.549313 0.161287 0.256740 0.058 Uiso 0.489(3) 1 calc R U P A 2
H51F H 0.501957 0.158793 0.302867 0.058 Uiso 0.489(3) 1 calc R U P A 2
C52A C 0.5231(4) 0.2056(6) 0.3806(3) 0.034(2) Uani 0.511(3) 1 d . . P A 1
H52A H 0.492647 0.258527 0.389610 0.041 Uiso 0.511(3) 1 calc R U P A 1
C52B C 0.5894(4) 0.2329(7) 0.3393(4) 0.025(2) Uani 0.489(3) 1 d . . P A 2
H52B H 0.634996 0.226218 0.333690 0.030 Uiso 0.489(3) 1 calc R U P A 2
C53A C 0.4804(5) 0.1084(7) 0.3631(4) 0.050(3) Uani 0.511(3) 1 d . . P A 1
H53A H 0.508676 0.051391 0.358240 0.075 Uiso 0.511(3) 1 calc R U P A 1
H53B H 0.447389 0.119714 0.324143 0.075 Uiso 0.511(3) 1 calc R U P A 1
H53C H 0.458255 0.092830 0.395732 0.075 Uiso 0.511(3) 1 calc R U P A 1
C53B C 0.5635(4) 0.3365(6) 0.3145(3) 0.030(2) Uani 0.489(3) 1 d . . P A 2
H53D H 0.517254 0.342952 0.315637 0.045 Uiso 0.489(3) 1 calc R U P A 2
H53E H 0.567096 0.343585 0.271842 0.045 Uiso 0.489(3) 1 calc R U P A 2
H53F H 0.589433 0.389693 0.340021 0.045 Uiso 0.489(3) 1 calc R U P A 2
C54A C 0.4882(10) 0.2309(14) 0.5187(6) 0.042(3) Uani 0.511(3) 1 d . . P A 1
H54A H 0.506316 0.299591 0.525210 0.063 Uiso 0.511(3) 1 calc R U P A 1
H54B H 0.468401 0.212788 0.552594 0.063 Uiso 0.511(3) 1 calc R U P A 1
H54C H 0.454555 0.228159 0.479532 0.063 Uiso 0.511(3) 1 calc R U P A 1
C54B C 0.4982(11) 0.2391(18) 0.4990(7) 0.052(4) Uani 0.489(3) 1 d . . P A 2
H54D H 0.520367 0.190364 0.530373 0.078 Uiso 0.489(3) 1 calc R U P A 2
H54E H 0.451171 0.240785 0.497504 0.078 Uiso 0.489(3) 1 calc R U P A 2
H54F H 0.517199 0.306618 0.509424 0.078 Uiso 0.489(3) 1 calc R U P A 2
C55A C 0.5432(4) 0.1562(6) 0.5168(3) 0.0302(19) Uani 0.511(3) 1 d . . P A 1
H55A H 0.522696 0.087834 0.507081 0.036 Uiso 0.511(3) 1 calc R U P A 1
C55B C 0.5075(3) 0.2074(6) 0.4365(4) 0.030(2) Uani 0.489(3) 1 d . . P A 2
H55B H 0.480579 0.256299 0.406369 0.036 Uiso 0.489(3) 1 calc R U P A 2
C56A C 0.5898(4) 0.1508(7) 0.5815(3) 0.049(3) Uani 0.511(3) 1 d . . P A 1
H56A H 0.626523 0.105179 0.580852 0.074 Uiso 0.511(3) 1 calc R U P A 1
H56B H 0.565842 0.125077 0.610797 0.074 Uiso 0.511(3) 1 calc R U P A 1
H56C H 0.606933 0.218635 0.594284 0.074 Uiso 0.511(3) 1 calc R U P A 1
C56B C 0.4750(4) 0.1031(6) 0.4187(4) 0.041(2) Uani 0.489(3) 1 d . . P A 2
H56D H 0.477787 0.085237 0.376853 0.062 Uiso 0.489(3) 1 calc R U P A 2
H56E H 0.428711 0.106093 0.420020 0.062 Uiso 0.489(3) 1 calc R U P A 2
H56F H 0.497893 0.051662 0.447805 0.062 Uiso 0.489(3) 1 calc R U P A 2
C57A C 0.6265(4) -0.0236(6) 0.4759(5) 0.058(3) Uani 0.511(3) 1 d . . P A 1
H57A H 0.623508 -0.014228 0.518635 0.087 Uiso 0.511(3) 1 calc R U P A 1
H57B H 0.658927 -0.076361 0.474528 0.087 Uiso 0.511(3) 1 calc R U P A 1
H57C H 0.583420 -0.043874 0.450269 0.087 Uiso 0.511(3) 1 calc R U P A 1
C57B C 0.6392(4) 0.0813(7) 0.5257(4) 0.045(3) Uani 0.489(3) 1 d . . P A 2
H57D H 0.648178 0.140064 0.553327 0.068 Uiso 0.489(3) 1 calc R U P A 2
H57E H 0.670678 0.027195 0.542167 0.068 Uiso 0.489(3) 1 calc R U P A 2
H57F H 0.594389 0.057068 0.522552 0.068 Uiso 0.489(3) 1 calc R U P A 2
C58A C 0.6483(9) 0.0790(10) 0.4509(7) 0.027(3) Uani 0.511(3) 1 d . U P A 1
H58A H 0.692237 0.097686 0.477931 0.033 Uiso 0.511(3) 1 calc R U P A 1
C58B C 0.6461(10) 0.1114(10) 0.4630(7) 0.029(4) Uani 0.489(3) 1 d . . P A 2
H58B H 0.692295 0.137091 0.470718 0.035 Uiso 0.489(3) 1 calc R U P A 2
C59A C 0.6577(5) 0.0561(8) 0.3875(5) 0.052(3) Uani 0.511(3) 1 d . . P A 1
H59A H 0.616606 0.029336 0.361306 0.077 Uiso 0.511(3) 1 calc R U P A 1
H59B H 0.692746 0.005804 0.390849 0.077 Uiso 0.511(3) 1 calc R U P A 1
H59C H 0.669782 0.118469 0.369159 0.077 Uiso 0.511(3) 1 calc R U P A 1
C59B C 0.6456(5) 0.0156(8) 0.4226(5) 0.043(3) Uani 0.489(3) 1 d . . P A 2
H59D H 0.600613 -0.010672 0.409230 0.064 Uiso 0.489(3) 1 calc R U P A 2
H59E H 0.674209 -0.036324 0.446797 0.064 Uiso 0.489(3) 1 calc R U P A 2
H59F H 0.661655 0.033266 0.386399 0.064 Uiso 0.489(3) 1 calc R U P A 2
H31 H 0.619(3) 0.493(5) 0.739(3) 0.051 Uiso 0.621(15) 1 d . U P B 1
H1 H 0.7407(13) 0.538(2) 0.5081(13) 0.016(8) Uiso 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 C50 2.232(4) . ?
Ti1 C11 2.321(4) . ?
Ti1 C12 2.348(4) . ?
Ti1 C21 2.350(4) . ?
Ti1 C22 2.366(4) . ?
Ti1 C10 2.405(4) . ?
Ti1 C23 2.441(3) . ?
Ti1 C20 2.462(4) . ?
Ti1 C8 2.462(4) . ?
Ti1 C19 2.545(3) . ?
Ti1 C9 2.548(4) . ?
Ti1 Ti2 2.5610(8) . ?
Ti1 H1 1.79(3) . ?
Ti2 C1 2.300(4) . ?
Ti2 C18 2.332(3) . ?
Ti2 C17 2.338(4) . ?
Ti2 C14 2.358(4) . ?
Ti2 C13 2.384(4) . ?
Ti2 C15 2.422(4) . ?
Ti2 C19 2.429(3) . ?
Ti2 C16 2.435(4) . ?
Ti2 C9 2.509(4) . ?
Ti2 C10 2.537(4) . ?
Ti2 C20 2.563(3) . ?
Ti2 H1 1.72(3) . ?
Si1 C18 1.876(3) . ?
Si1 C34 1.898(3) . ?
Si1 C39 1.904(4) . ?
Si1 C37 1.910(4) . ?
Si2 C21 1.863(4) . ?
Si2 C46 1.894(4) . ?
Si2 C49 1.897(5) . ?
Si2 C43 1.899(5) . ?
Si3 C15 1.868(4) . ?
Si3 C25A 1.878(7) . ?
Si3 C31 1.891(5) . ?
Si3 C28 1.916(4) . ?
Si3 C25B 1.943(11) . ?
Si4A C52A 1.894(7) . ?
Si4A C55A 1.901(8) . ?
Si4A C58A 1.920(14) . ?
Si4A C11 2.003(5) . ?
Si4B C11 1.779(4) . ?
Si4B C58B 1.856(16) . ?
Si4B C55B 1.912(8) . ?
Si4B C52B 1.930(9) . ?
N1 C1 1.364(4) . ?
N1 C3 1.411(4) . ?
N1 C5 1.466(4) . ?
N2 C1 1.373(4) . ?
N2 C2 1.389(4) . ?
N2 C6 1.448(4) . ?
C2 C3 1.351(5) . ?
C2 C7 1.498(5) . ?
C3 C4 1.482(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
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 C12 1.391(5) . ?
C8 C9 1.431(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.425(5) . ?
C9 C15 1.462(4) . ?
C10 C13 1.435(5) . ?
C10 C11 1.471(5) . ?
C11 C12 1.439(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.410(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.429(5) . ?
C14 H14 0.9500 . ?
C16 C17 1.394(5) . ?
C16 C20 1.438(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.445(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.461(4) . ?
C19 C20 1.436(5) . ?
C19 C23 1.438(5) . ?
C20 C21 1.457(4) . ?
C21 C22 1.420(5) . ?
C22 C23 1.406(5) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24A C25A 1.529(16) . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C24B C25B 1.54(3) . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25A C26A 1.545(12) . ?
C25A H25A 1.0000 . ?
C25B C26B 1.546(18) . ?
C25B H25B 1.0000 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27 C28 1.453(10) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27A C28 1.736(16) . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28 C29 1.526(6) . ?
C28 H28 1.0000 . ?
C28 H28A 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.508(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32A 1.499(15) . ?
C31 C32 1.55(2) . ?
C31 H31A 1.0000 . ?
C31 H31 0.99(6) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C32 H32D 0.9800 . ?
C32 H32E 0.9800 . ?
C32 H32F 0.9800 . ?
C33 C34 1.527(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.543(5) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.530(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.533(5) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.529(5) . ?
C39 C41 1.543(5) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.535(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.553(6) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.538(6) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.517(6) . ?
C46 H46 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.540(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.570(6) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51A C52A 1.545(12) . ?
C51A H51A 0.9800 . ?
C51A H51B 0.9800 . ?
C51A H51C 0.9800 . ?
C51B C52B 1.514(11) . ?
C51B H51D 0.9800 . ?
C51B H51E 0.9800 . ?
C51B H51F 0.9800 . ?
C52A C53A 1.557(10) . ?
C52A H52A 1.0000 . ?
C52B C53B 1.525(12) . ?
C52B H52B 1.0000 . ?
C53A H53A 0.9800 . ?
C53A H53B 0.9800 . ?
C53A H53C 0.9800 . ?
C53B H53D 0.9800 . ?
C53B H53E 0.9800 . ?
C53B H53F 0.9800 . ?
C54A C55A 1.525(19) . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C54A H54C 0.9800 . ?
C54B C55B 1.518(15) . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 0.9800 . ?
C55A C56A 1.536(10) . ?
C55A H55A 1.0000 . ?
C55B C56B 1.543(10) . ?
C55B H55B 1.0000 . ?
C56A H56A 0.9800 . ?
C56A H56B 0.9800 . ?
C56A H56C 0.9800 . ?
C56B H56D 0.9800 . ?
C56B H56E 0.9800 . ?
C56B H56F 0.9800 . ?
C57A C58A 1.575(18) . ?
C57A H57A 0.9800 . ?
C57A H57B 0.9800 . ?
C57A H57C 0.9800 . ?
C57B C58B 1.498(18) . ?
C57B H57D 0.9800 . ?
C57B H57E 0.9800 . ?
C57B H57F 0.9800 . ?
C58A C59A 1.509(17) . ?
C58A H58A 1.0000 . ?
C58B C59B 1.552(13) . ?
C58B H58B 1.0000 . ?
C59A H59A 0.9800 . ?
C59A H59B 0.9800 . ?
C59A H59C 0.9800 . ?
C59B H59D 0.9800 . ?
C59B H59E 0.9800 . ?
C59B H59F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C50 Ti1 C11 121.89(16) . . ?
C50 Ti1 C12 87.94(16) . . ?
C11 Ti1 C12 35.91(14) . . ?
C50 Ti1 C21 79.67(15) . . ?
C11 Ti1 C21 138.25(14) . . ?
C12 Ti1 C21 150.91(13) . . ?
C50 Ti1 C22 95.81(15) . . ?
C11 Ti1 C22 103.63(14) . . ?
C12 Ti1 C22 122.36(14) . . ?
C21 Ti1 C22 35.04(13) . . ?
C50 Ti1 C10 138.39(15) . . ?
C11 Ti1 C10 36.21(12) . . ?
C12 Ti1 C10 57.09(13) . . ?
C21 Ti1 C10 141.77(12) . . ?
C22 Ti1 C10 120.89(13) . . ?
C50 Ti1 C23 129.76(14) . . ?
C11 Ti1 C23 82.48(14) . . ?
C12 Ti1 C23 114.61(14) . . ?
C21 Ti1 C23 58.58(13) . . ?
C22 Ti1 C23 33.97(12) . . ?
C10 Ti1 C23 88.32(12) . . ?
C50 Ti1 C20 104.49(15) . . ?
C11 Ti1 C20 131.80(13) . . ?
C12 Ti1 C20 167.50(14) . . ?
C21 Ti1 C20 35.14(11) . . ?
C22 Ti1 C20 55.98(12) . . ?
C10 Ti1 C20 111.90(12) . . ?
C23 Ti1 C20 56.22(12) . . ?
C50 Ti1 C8 81.76(15) . . ?
C11 Ti1 C8 59.05(14) . . ?
C12 Ti1 C8 33.51(12) . . ?
C21 Ti1 C8 160.29(14) . . ?
C22 Ti1 C8 155.48(13) . . ?
C10 Ti1 C8 56.67(13) . . ?
C23 Ti1 C8 140.79(14) . . ?
C20 Ti1 C8 148.30(12) . . ?
C50 Ti1 C19 136.10(16) . . ?
C11 Ti1 C19 98.53(13) . . ?
C12 Ti1 C19 134.35(14) . . ?
C21 Ti1 C19 57.58(12) . . ?
C22 Ti1 C19 55.28(11) . . ?
C10 Ti1 C19 84.34(12) . . ?
C23 Ti1 C19 33.43(11) . . ?
C20 Ti1 C19 33.27(11) . . ?
C8 Ti1 C19 138.65(12) . . ?
C50 Ti1 C9 109.56(14) . . ?
C11 Ti1 C9 57.89(12) . . ?
C12 Ti1 C9 54.84(12) . . ?
C21 Ti1 C9 154.25(12) . . ?
C22 Ti1 C9 153.88(13) . . ?
C10 Ti1 C9 33.28(11) . . ?
C23 Ti1 C9 120.23(12) . . ?
C20 Ti1 C9 120.16(11) . . ?
C8 Ti1 C9 33.13(11) . . ?
C19 Ti1 C9 106.02(11) . . ?
C50 Ti1 Ti2 125.98(11) . . ?
C11 Ti1 Ti2 96.89(10) . . ?
C12 Ti1 Ti2 112.44(10) . . ?
C21 Ti1 Ti2 96.02(9) . . ?
C22 Ti1 Ti2 110.95(9) . . ?
C10 Ti1 Ti2 61.35(8) . . ?
C23 Ti1 Ti2 87.74(8) . . ?
C20 Ti1 Ti2 61.33(8) . . ?
C8 Ti1 Ti2 89.54(8) . . ?
C19 Ti1 Ti2 56.82(8) . . ?
C9 Ti1 Ti2 58.82(8) . . ?
C50 Ti1 H1 84.1(9) . . ?
C11 Ti1 H1 122.2(9) . . ?
C12 Ti1 H1 111.8(9) . . ?
C21 Ti1 H1 93.1(9) . . ?
C22 Ti1 H1 125.8(9) . . ?
C10 Ti1 H1 88.8(9) . . ?
C23 Ti1 H1 121.8(9) . . ?
C20 Ti1 H1 71.6(9) . . ?
C8 Ti1 H1 78.4(9) . . ?
C19 Ti1 H1 88.5(9) . . ?
C9 Ti1 H1 65.0(9) . . ?
Ti2 Ti1 H1 42.1(9) . . ?
C1 Ti2 C18 114.47(12) . . ?
C1 Ti2 C17 80.56(12) . . ?
C18 Ti2 C17 36.05(12) . . ?
C1 Ti2 C14 98.08(12) . . ?
C18 Ti2 C14 105.90(12) . . ?
C17 Ti2 C14 124.84(12) . . ?
C1 Ti2 C13 131.97(12) . . ?
C18 Ti2 C13 83.30(13) . . ?
C17 Ti2 C13 115.71(13) . . ?
C14 Ti2 C13 34.60(11) . . ?
C1 Ti2 C15 86.48(12) . . ?
C18 Ti2 C15 139.88(13) . . ?
C17 Ti2 C15 153.65(11) . . ?
C14 Ti2 C15 34.75(12) . . ?
C13 Ti2 C15 58.60(12) . . ?
C1 Ti2 C19 132.70(13) . . ?
C18 Ti2 C19 35.67(11) . . ?
C17 Ti2 C19 56.88(12) . . ?
C14 Ti2 C19 121.90(12) . . ?
C13 Ti2 C19 88.37(13) . . ?
C15 Ti2 C19 140.79(12) . . ?
C1 Ti2 C16 76.83(12) . . ?
C18 Ti2 C16 59.25(12) . . ?
C17 Ti2 C16 33.88(11) . . ?
C14 Ti2 C16 158.29(12) . . ?
C13 Ti2 C16 141.54(13) . . ?
C15 Ti2 C16 159.85(12) . . ?
C19 Ti2 C16 56.55(12) . . ?
C1 Ti2 C9 112.39(12) . . ?
C18 Ti2 C9 131.64(12) . . ?
C17 Ti2 C9 167.06(12) . . ?
C14 Ti2 C9 55.61(11) . . ?
C13 Ti2 C9 56.19(12) . . ?
C15 Ti2 C9 34.43(10) . . ?
C19 Ti2 C9 110.93(12) . . ?
C16 Ti2 C9 145.91(11) . . ?
C1 Ti2 C10 142.93(12) . . ?
C18 Ti2 C10 98.86(12) . . ?
C17 Ti2 C10 134.75(12) . . ?
C14 Ti2 C10 55.47(11) . . ?
C13 Ti2 C10 33.72(11) . . ?
C15 Ti2 C10 56.81(11) . . ?
C19 Ti2 C10 84.03(12) . . ?
C16 Ti2 C10 137.49(12) . . ?
C9 Ti2 C10 32.80(11) . . ?
C1 Ti2 Ti1 130.19(9) . . ?
C18 Ti2 Ti1 96.38(8) . . ?
C17 Ti2 Ti1 111.67(9) . . ?
C14 Ti2 Ti1 110.32(9) . . ?
C13 Ti2 Ti1 87.60(9) . . ?
C15 Ti2 Ti1 94.23(8) . . ?
C19 Ti2 Ti1 61.26(8) . . ?
C16 Ti2 Ti1 88.18(8) . . ?
C9 Ti2 Ti1 60.34(8) . . ?
C10 Ti2 Ti1 56.30(8) . . ?
C1 Ti2 C20 106.71(12) . . ?
C18 Ti2 C20 57.93(11) . . ?
C17 Ti2 C20 55.32(11) . . ?
C14 Ti2 C20 154.37(12) . . ?
C13 Ti2 C20 119.81(12) . . ?
C15 Ti2 C20 151.03(11) . . ?
C19 Ti2 C20 33.29(11) . . ?
C16 Ti2 C20 33.33(11) . . ?
C9 Ti2 C20 117.76(11) . . ?
C10 Ti2 C20 104.49(12) . . ?
Ti1 Ti2 C20 57.42(8) . . ?
C1 Ti2 H1 86.2(9) . . ?
C18 Ti2 H1 127.1(10) . . ?
C17 Ti2 H1 115.7(10) . . ?
C14 Ti2 H1 119.2(10) . . ?
C13 Ti2 H1 119.3(9) . . ?
C15 Ti2 H1 85.9(10) . . ?
C19 Ti2 H1 94.0(9) . . ?
C16 Ti2 H1 81.9(10) . . ?
C9 Ti2 H1 66.7(9) . . ?
C10 Ti2 H1 86.2(9) . . ?
Ti1 Ti2 H1 44.4(9) . . ?
C20 Ti2 H1 69.8(10) . . ?
C18 Si1 C34 110.52(16) . . ?
C18 Si1 C39 103.77(17) . . ?
C34 Si1 C39 107.97(16) . . ?
C18 Si1 C37 113.59(16) . . ?
C34 Si1 C37 112.60(17) . . ?
C39 Si1 C37 107.81(17) . . ?
C21 Si2 C46 112.95(18) . . ?
C21 Si2 C49 104.02(19) . . ?
C46 Si2 C49 110.4(2) . . ?
C21 Si2 C43 108.00(18) . . ?
C46 Si2 C43 110.9(2) . . ?
C49 Si2 C43 110.3(2) . . ?
C15 Si3 C25A 113.1(2) . . ?
C15 Si3 C31 106.13(19) . . ?
C25A Si3 C31 119.3(4) . . ?
C15 Si3 C28 109.52(18) . . ?
C25A Si3 C28 101.5(4) . . ?
C31 Si3 C28 106.8(2) . . ?
C15 Si3 C25B 111.6(3) . . ?
C31 Si3 C25B 96.3(6) . . ?
C28 Si3 C25B 124.1(5) . . ?
C52A Si4A C55A 106.5(4) . . ?
C52A Si4A C58A 113.0(5) . . ?
C55A Si4A C58A 109.1(6) . . ?
C52A Si4A C11 105.0(3) . . ?
C55A Si4A C11 108.1(3) . . ?
C58A Si4A C11 114.7(5) . . ?
C11 Si4B C58B 102.5(5) . . ?
C11 Si4B C55B 105.6(3) . . ?
C58B Si4B C55B 110.3(7) . . ?
C11 Si4B C52B 117.0(3) . . ?
C58B Si4B C52B 113.4(6) . . ?
C55B Si4B C52B 107.8(4) . . ?
C1 N1 C3 112.5(3) . . ?
C1 N1 C5 125.8(3) . . ?
C3 N1 C5 121.5(3) . . ?
C1 N2 C2 112.8(3) . . ?
C1 N2 C6 124.1(3) . . ?
C2 N2 C6 123.0(3) . . ?
N1 C1 N2 102.3(3) . . ?
N1 C1 Ti2 133.5(2) . . ?
N2 C1 Ti2 123.3(2) . . ?
C3 C2 N2 106.7(3) . . ?
C3 C2 C7 130.6(4) . . ?
N2 C2 C7 122.7(3) . . ?
C2 C3 N1 105.7(3) . . ?
C2 C3 C4 131.1(3) . . ?
N1 C3 C4 123.2(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C12 C8 C9 106.6(3) . . ?
C12 C8 Ti1 68.8(2) . . ?
C9 C8 Ti1 76.8(2) . . ?
C12 C8 H8 126.7 . . ?
C9 C8 H8 126.7 . . ?
Ti1 C8 H8 119.6 . . ?
C10 C9 C8 108.0(3) . . ?
C10 C9 C15 109.7(3) . . ?
C8 C9 C15 142.0(3) . . ?
C10 C9 Ti2 74.7(2) . . ?
C8 C9 Ti2 125.6(3) . . ?
C15 C9 Ti2 69.53(19) . . ?
C10 C9 Ti1 67.8(2) . . ?
C8 C9 Ti1 70.1(2) . . ?
C15 C9 Ti1 129.2(2) . . ?
Ti2 C9 Ti1 60.84(9) . . ?
C9 C10 C13 107.5(3) . . ?
C9 C10 C11 109.5(3) . . ?
C13 C10 C11 142.6(3) . . ?
C9 C10 Ti1 78.9(2) . . ?
C13 C10 Ti1 124.3(2) . . ?
C11 C10 Ti1 68.8(2) . . ?
C9 C10 Ti2 72.5(2) . . ?
C13 C10 Ti2 67.27(19) . . ?
C11 C10 Ti2 129.7(3) . . ?
Ti1 C10 Ti2 62.35(9) . . ?
C12 C11 C10 102.6(3) . . ?
C12 C11 Si4B 116.2(3) . . ?
C10 C11 Si4B 138.9(3) . . ?
C12 C11 Si4A 121.1(3) . . ?
C10 C11 Si4A 121.4(3) . . ?
C12 C11 Ti1 73.1(3) . . ?
C10 C11 Ti1 75.0(2) . . ?
Si4B C11 Ti1 127.5(2) . . ?
Si4A C11 Ti1 150.0(2) . . ?
C8 C12 C11 113.0(3) . . ?
C8 C12 Ti1 77.7(2) . . ?
C11 C12 Ti1 71.0(2) . . ?
C8 C12 H12 123.5 . . ?
C11 C12 H12 123.5 . . ?
Ti1 C12 H12 119.2 . . ?
C14 C13 C10 106.8(3) . . ?
C14 C13 Ti2 71.7(2) . . ?
C10 C13 Ti2 79.0(2) . . ?
C14 C13 H13 126.6 . . ?
C10 C13 H13 126.6 . . ?
Ti2 C13 H13 115.0 . . ?
C13 C14 C15 111.9(3) . . ?
C13 C14 Ti2 73.7(2) . . ?
C15 C14 Ti2 75.1(2) . . ?
C13 C14 H14 124.1 . . ?
C15 C14 H14 124.1 . . ?
Ti2 C14 H14 118.7 . . ?
C14 C15 C9 103.7(3) . . ?
C14 C15 Si3 123.0(3) . . ?
C9 C15 Si3 124.6(3) . . ?
C14 C15 Ti2 70.2(2) . . ?
C9 C15 Ti2 76.0(2) . . ?
Si3 C15 Ti2 143.44(18) . . ?
C17 C16 C20 107.5(3) . . ?
C17 C16 Ti2 69.2(2) . . ?
C20 C16 Ti2 78.2(2) . . ?
C17 C16 H16 126.3 . . ?
C20 C16 H16 126.3 . . ?
Ti2 C16 H16 118.2 . . ?
C16 C17 C18 112.3(3) . . ?
C16 C17 Ti2 76.9(2) . . ?
C18 C17 Ti2 71.8(2) . . ?
C16 C17 H17 123.8 . . ?
C18 C17 H17 123.8 . . ?
Ti2 C17 H17 119.0 . . ?
C17 C18 C19 102.8(3) . . ?
C17 C18 Si1 118.1(2) . . ?
C19 C18 Si1 125.5(3) . . ?
C17 C18 Ti2 72.19(19) . . ?
C19 C18 Ti2 75.78(19) . . ?
Si1 C18 Ti2 147.96(19) . . ?
C20 C19 C23 107.0(3) . . ?
C20 C19 C18 110.4(3) . . ?
C23 C19 C18 142.2(3) . . ?
C20 C19 Ti2 78.5(2) . . ?
C23 C19 Ti2 125.5(2) . . ?
C18 C19 Ti2 68.54(18) . . ?
C20 C19 Ti1 70.17(19) . . ?
C23 C19 Ti1 69.30(19) . . ?
C18 C19 Ti1 129.3(2) . . ?
Ti2 C19 Ti1 61.92(8) . . ?
C19 C20 C16 106.6(3) . . ?
C19 C20 C21 109.6(3) . . ?
C16 C20 C21 143.7(4) . . ?
C19 C20 Ti1 76.6(2) . . ?
C16 C20 Ti1 124.0(2) . . ?
C21 C20 Ti1 68.2(2) . . ?
C19 C20 Ti2 68.23(19) . . ?
C16 C20 Ti2 68.44(19) . . ?
C21 C20 Ti2 128.5(2) . . ?
Ti1 C20 Ti2 61.24(8) . . ?
C22 C21 C20 104.0(3) . . ?
C22 C21 Si2 128.2(3) . . ?
C20 C21 Si2 127.8(3) . . ?
C22 C21 Ti1 73.1(2) . . ?
C20 C21 Ti1 76.6(2) . . ?
Si2 C21 Ti1 114.38(18) . . ?
C23 C22 C21 112.2(3) . . ?
C23 C22 Ti1 75.9(2) . . ?
C21 C22 Ti1 71.9(2) . . ?
C23 C22 H22 123.9 . . ?
C21 C22 H22 123.9 . . ?
Ti1 C22 H22 119.8 . . ?
C22 C23 C19 106.9(3) . . ?
C22 C23 Ti1 70.1(2) . . ?
C19 C23 Ti1 77.3(2) . . ?
C22 C23 H23 126.6 . . ?
C19 C23 H23 126.6 . . ?
Ti1 C23 H23 118.1 . . ?
C25A C24A H24A 109.5 . . ?
C25A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C25A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C25B C24B H24D 109.5 . . ?
C25B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C25B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C24A C25A C26A 110.8(8) . . ?
C24A C25A Si3 113.3(8) . . ?
C26A C25A Si3 110.4(6) . . ?
C24A C25A H25A 107.4 . . ?
C26A C25A H25A 107.4 . . ?
Si3 C25A H25A 107.4 . . ?
C24B C25B C26B 112.2(12) . . ?
C24B C25B Si3 114.2(12) . . ?
C26B C25B Si3 112.9(9) . . ?
C24B C25B H25B 105.5 . . ?
C26B C25B H25B 105.5 . . ?
Si3 C25B H25B 105.5 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 C27A H27D 109.5 . . ?
C28 C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C28 C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C27 C28 C29 104.6(5) . . ?
C29 C28 C27A 113.4(6) . . ?
C27 C28 Si3 124.1(6) . . ?
C29 C28 Si3 114.2(3) . . ?
C27A C28 Si3 98.5(6) . . ?
C27 C28 H28 103.9 . . ?
C29 C28 H28 103.9 . . ?
Si3 C28 H28 103.9 . . ?
C29 C28 H28A 110.1 . . ?
C27A C28 H28A 110.1 . . ?
Si3 C28 H28A 110.1 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32A C31 C30 118.3(7) . . ?
C30 C31 C32 93.0(12) . . ?
C32A C31 Si3 109.6(8) . . ?
C30 C31 Si3 111.3(4) . . ?
C32 C31 Si3 124.7(12) . . ?
C30 C31 H31A 108.7 . . ?
C32 C31 H31A 108.7 . . ?
Si3 C31 H31A 108.7 . . ?
C32A C31 H31 102(4) . . ?
C30 C31 H31 109(4) . . ?
Si3 C31 H31 106(4) . . ?
C31 C32A H32A 109.5 . . ?
C31 C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C31 C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C31 C32 H32D 109.5 . . ?
C31 C32 H32E 109.5 . . ?
H32D C32 H32E 109.5 . . ?
C31 C32 H32F 109.5 . . ?
H32D C32 H32F 109.5 . . ?
H32E C32 H32F 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C33 C34 C35 109.7(3) . . ?
C33 C34 Si1 116.7(2) . . ?
C35 C34 Si1 112.6(3) . . ?
C33 C34 H34 105.7 . . ?
C35 C34 H34 105.7 . . ?
Si1 C34 H34 105.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C36 C37 C38 107.3(3) . . ?
C36 C37 Si1 115.6(3) . . ?
C38 C37 Si1 114.1(3) . . ?
C36 C37 H37 106.4 . . ?
C38 C37 H37 106.4 . . ?
Si1 C37 H37 106.4 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C41 109.3(3) . . ?
C40 C39 Si1 114.7(3) . . ?
C41 C39 Si1 111.1(3) . . ?
C40 C39 H39 107.1 . . ?
C41 C39 H39 107.1 . . ?
Si1 C39 H39 107.1 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C42 C43 C44 110.9(4) . . ?
C42 C43 Si2 113.2(3) . . ?
C44 C43 Si2 114.7(3) . . ?
C42 C43 H43 105.8 . . ?
C44 C43 H43 105.8 . . ?
Si2 C43 H43 105.8 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C45 110.3(4) . . ?
C47 C46 Si2 115.7(3) . . ?
C45 C46 Si2 112.5(3) . . ?
C47 C46 H46 105.9 . . ?
C45 C46 H46 105.9 . . ?
Si2 C46 H46 105.9 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C48 C49 C50 113.2(4) . . ?
C48 C49 Si2 116.6(3) . . ?
C50 C49 Si2 106.2(3) . . ?
C48 C49 H49 106.7 . . ?
C50 C49 H49 106.7 . . ?
Si2 C49 H49 106.7 . . ?
C49 C50 Ti1 120.8(3) . . ?
C49 C50 H50A 107.1 . . ?
Ti1 C50 H50A 107.1 . . ?
C49 C50 H50B 107.1 . . ?
Ti1 C50 H50B 107.1 . . ?
H50A C50 H50B 106.8 . . ?
C52A C51A H51A 109.5 . . ?
C52A C51A H51B 109.5 . . ?
H51A C51A H51B 109.5 . . ?
C52A C51A H51C 109.5 . . ?
H51A C51A H51C 109.5 . . ?
H51B C51A H51C 109.5 . . ?
C52B C51B H51D 109.5 . . ?
C52B C51B H51E 109.5 . . ?
H51D C51B H51E 109.5 . . ?
C52B C51B H51F 109.5 . . ?
H51D C51B H51F 109.5 . . ?
H51E C51B H51F 109.5 . . ?
C51A C52A C53A 112.6(7) . . ?
C51A C52A Si4A 115.1(6) . . ?
C53A C52A Si4A 111.2(5) . . ?
C51A C52A H52A 105.7 . . ?
C53A C52A H52A 105.7 . . ?
Si4A C52A H52A 105.7 . . ?
C51B C52B C53B 108.3(7) . . ?
C51B C52B Si4B 114.2(6) . . ?
C53B C52B Si4B 111.9(6) . . ?
C51B C52B H52B 107.4 . . ?
C53B C52B H52B 107.4 . . ?
Si4B C52B H52B 107.4 . . ?
C52A C53A H53A 109.5 . . ?
C52A C53A H53B 109.5 . . ?
H53A C53A H53B 109.5 . . ?
C52A C53A H53C 109.5 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
C52B C53B H53D 109.5 . . ?
C52B C53B H53E 109.5 . . ?
H53D C53B H53E 109.5 . . ?
C52B C53B H53F 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
C55A C54A H54A 109.5 . . ?
C55A C54A H54B 109.5 . . ?
H54A C54A H54B 109.5 . . ?
C55A C54A H54C 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
C55B C54B H54D 109.5 . . ?
C55B C54B H54E 109.5 . . ?
H54D C54B H54E 109.5 . . ?
C55B C54B H54F 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
C54A C55A C56A 108.3(8) . . ?
C54A C55A Si4A 113.5(7) . . ?
C56A C55A Si4A 112.2(5) . . ?
C54A C55A H55A 107.5 . . ?
C56A C55A H55A 107.5 . . ?
Si4A C55A H55A 107.5 . . ?
C54B C55B C56B 109.5(11) . . ?
C54B C55B Si4B 115.4(10) . . ?
C56B C55B Si4B 115.1(6) . . ?
C54B C55B H55B 105.2 . . ?
C56B C55B H55B 105.2 . . ?
Si4B C55B H55B 105.2 . . ?
C55A C56A H56A 109.5 . . ?
C55A C56A H56B 109.5 . . ?
H56A C56A H56B 109.5 . . ?
C55A C56A H56C 109.5 . . ?
H56A C56A H56C 109.5 . . ?
H56B C56A H56C 109.5 . . ?
C55B C56B H56D 109.5 . . ?
C55B C56B H56E 109.5 . . ?
H56D C56B H56E 109.5 . . ?
C55B C56B H56F 109.5 . . ?
H56D C56B H56F 109.5 . . ?
H56E C56B H56F 109.5 . . ?
C58A C57A H57A 109.5 . . ?
C58A C57A H57B 109.5 . . ?
H57A C57A H57B 109.5 . . ?
C58A C57A H57C 109.5 . . ?
H57A C57A H57C 109.5 . . ?
H57B C57A H57C 109.5 . . ?
C58B C57B H57D 109.5 . . ?
C58B C57B H57E 109.5 . . ?
H57D C57B H57E 109.5 . . ?
C58B C57B H57F 109.5 . . ?
H57D C57B H57F 109.5 . . ?
H57E C57B H57F 109.5 . . ?
C59A C58A C57A 106.3(10) . . ?
C59A C58A Si4A 115.8(10) . . ?
C57A C58A Si4A 111.6(10) . . ?
C59A C58A H58A 107.6 . . ?
C57A C58A H58A 107.6 . . ?
Si4A C58A H58A 107.6 . . ?
C57B C58B C59B 109.9(11) . . ?
C57B C58B Si4B 116.0(10) . . ?
C59B C58B Si4B 117.0(11) . . ?
C57B C58B H58B 104.0 . . ?
C59B C58B H58B 104.0 . . ?
Si4B C58B H58B 104.0 . . ?
C58A C59A H59A 109.5 . . ?
C58A C59A H59B 109.5 . . ?
H59A C59A H59B 109.5 . . ?
C58A C59A H59C 109.5 . . ?
H59A C59A H59C 109.5 . . ?
H59B C59A H59C 109.5 . . ?
C58B C59B H59D 109.5 . . ?
C58B C59B H59E 109.5 . . ?
H59D C59B H59E 109.5 . . ?
C58B C59B H59F 109.5 . . ?
H59D C59B H59F 109.5 . . ?
H59E C59B H59F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N1 C1 N2 -0.9(4) . . . . ?
C5 N1 C1 N2 174.8(3) . . . . ?
C3 N1 C1 Ti2 -170.0(3) . . . . ?
C5 N1 C1 Ti2 5.6(6) . . . . ?
C2 N2 C1 N1 0.7(4) . . . . ?
C6 N2 C1 N1 178.6(3) . . . . ?
C2 N2 C1 Ti2 171.3(2) . . . . ?
C6 N2 C1 Ti2 -10.8(5) . . . . ?
C1 N2 C2 C3 -0.2(4) . . . . ?
C6 N2 C2 C3 -178.2(3) . . . . ?
C1 N2 C2 C7 178.6(3) . . . . ?
C6 N2 C2 C7 0.6(6) . . . . ?
N2 C2 C3 N1 -0.3(4) . . . . ?
C7 C2 C3 N1 -179.0(4) . . . . ?
N2 C2 C3 C4 -178.6(4) . . . . ?
C7 C2 C3 C4 2.7(7) . . . . ?
C1 N1 C3 C2 0.8(4) . . . . ?
C5 N1 C3 C2 -175.1(3) . . . . ?
C1 N1 C3 C4 179.2(4) . . . . ?
C5 N1 C3 C4 3.4(6) . . . . ?
C12 C8 C9 C10 5.4(4) . . . . ?
Ti1 C8 C9 C10 -57.3(3) . . . . ?
C12 C8 C9 C15 -168.3(5) . . . . ?
Ti1 C8 C9 C15 128.9(5) . . . . ?
C12 C8 C9 Ti2 89.1(4) . . . . ?
Ti1 C8 C9 Ti2 26.4(2) . . . . ?
C12 C8 C9 Ti1 62.7(3) . . . . ?
C8 C9 C10 C13 -178.6(3) . . . . ?
C15 C9 C10 C13 -2.7(4) . . . . ?
Ti2 C9 C10 C13 58.4(2) . . . . ?
Ti1 C9 C10 C13 122.7(3) . . . . ?
C8 C9 C10 C11 -3.8(4) . . . . ?
C15 C9 C10 C11 172.1(3) . . . . ?
Ti2 C9 C10 C11 -126.8(3) . . . . ?
Ti1 C9 C10 C11 -62.6(3) . . . . ?
C8 C9 C10 Ti1 58.7(3) . . . . ?
C15 C9 C10 Ti1 -125.4(3) . . . . ?
Ti2 C9 C10 Ti1 -64.28(7) . . . . ?
C8 C9 C10 Ti2 123.0(3) . . . . ?
C15 C9 C10 Ti2 -61.1(3) . . . . ?
Ti1 C9 C10 Ti2 64.28(7) . . . . ?
C9 C10 C11 C12 0.7(4) . . . . ?
C13 C10 C11 C12 172.5(5) . . . . ?
Ti1 C10 C11 C12 -68.4(3) . . . . ?
Ti2 C10 C11 C12 -82.4(4) . . . . ?
C9 C10 C11 Si4B -160.3(4) . . . . ?
C13 C10 C11 Si4B 11.5(9) . . . . ?
Ti1 C10 C11 Si4B 130.6(5) . . . . ?
Ti2 C10 C11 Si4B 116.6(5) . . . . ?
C9 C10 C11 Si4A -138.4(3) . . . . ?
C13 C10 C11 Si4A 33.4(7) . . . . ?
Ti1 C10 C11 Si4A 152.5(3) . . . . ?
Ti2 C10 C11 Si4A 138.5(3) . . . . ?
C9 C10 C11 Ti1 69.1(3) . . . . ?
C13 C10 C11 Ti1 -119.1(5) . . . . ?
Ti2 C10 C11 Ti1 -14.0(3) . . . . ?
C58B Si4B C11 C12 -163.4(6) . . . . ?
C55B Si4B C11 C12 -47.9(5) . . . . ?
C52B Si4B C11 C12 72.0(5) . . . . ?
C58B Si4B C11 C10 -4.1(8) . . . . ?
C55B Si4B C11 C10 111.4(5) . . . . ?
C52B Si4B C11 C10 -128.7(6) . . . . ?
C58B Si4B C11 Ti1 108.4(6) . . . . ?
C55B Si4B C11 Ti1 -136.1(3) . . . . ?
C52B Si4B C11 Ti1 -16.2(5) . . . . ?
C9 C8 C12 C11 -5.2(5) . . . . ?
Ti1 C8 C12 C11 63.0(3) . . . . ?
C9 C8 C12 Ti1 -68.2(3) . . . . ?
C10 C11 C12 C8 2.8(5) . . . . ?
Si4B C11 C12 C8 169.0(3) . . . . ?
Si4A C11 C12 C8 142.1(3) . . . . ?
Ti1 C11 C12 C8 -67.0(3) . . . . ?
C10 C11 C12 Ti1 69.8(3) . . . . ?
Si4B C11 C12 Ti1 -124.0(3) . . . . ?
Si4A C11 C12 Ti1 -150.9(3) . . . . ?
C9 C10 C13 C14 5.2(4) . . . . ?
C11 C10 C13 C14 -166.7(5) . . . . ?
Ti1 C10 C13 C14 93.5(3) . . . . ?
Ti2 C10 C13 C14 66.9(2) . . . . ?
C9 C10 C13 Ti2 -61.7(3) . . . . ?
C11 C10 C13 Ti2 126.4(5) . . . . ?
Ti1 C10 C13 Ti2 26.6(2) . . . . ?
C10 C13 C14 C15 -6.0(4) . . . . ?
Ti2 C13 C14 C15 66.0(3) . . . . ?
C10 C13 C14 Ti2 -72.0(3) . . . . ?
C13 C14 C15 C9 4.2(4) . . . . ?
Ti2 C14 C15 C9 69.4(2) . . . . ?
C13 C14 C15 Si3 153.2(3) . . . . ?
Ti2 C14 C15 Si3 -141.6(3) . . . . ?
C13 C14 C15 Ti2 -65.2(3) . . . . ?
C10 C9 C15 C14 -0.8(4) . . . . ?
C8 C9 C15 C14 172.8(5) . . . . ?
Ti2 C9 C15 C14 -65.1(2) . . . . ?
Ti1 C9 C15 C14 -77.9(4) . . . . ?
C10 C9 C15 Si3 -149.2(3) . . . . ?
C8 C9 C15 Si3 24.5(7) . . . . ?
Ti2 C9 C15 Si3 146.5(3) . . . . ?
Ti1 C9 C15 Si3 133.8(2) . . . . ?
C10 C9 C15 Ti2 64.3(3) . . . . ?
C8 C9 C15 Ti2 -122.1(5) . . . . ?
Ti1 C9 C15 Ti2 -12.7(2) . . . . ?
C25A Si3 C15 C14 144.0(5) . . . . ?
C31 Si3 C15 C14 -83.4(3) . . . . ?
C28 Si3 C15 C14 31.5(4) . . . . ?
C25B Si3 C15 C14 172.9(6) . . . . ?
C25A Si3 C15 C9 -73.5(5) . . . . ?
C31 Si3 C15 C9 59.1(4) . . . . ?
C28 Si3 C15 C9 174.1(3) . . . . ?
C25B Si3 C15 C9 -44.6(7) . . . . ?
C25A Si3 C15 Ti2 42.6(5) . . . . ?
C31 Si3 C15 Ti2 175.2(3) . . . . ?
C28 Si3 C15 Ti2 -69.9(3) . . . . ?
C25B Si3 C15 Ti2 71.5(7) . . . . ?
C20 C16 C17 C18 -5.9(4) . . . . ?
Ti2 C16 C17 C18 63.7(3) . . . . ?
C20 C16 C17 Ti2 -69.6(2) . . . . ?
C16 C17 C18 C19 3.5(4) . . . . ?
Ti2 C17 C18 C19 70.3(2) . . . . ?
C16 C17 C18 Si1 146.3(3) . . . . ?
Ti2 C17 C18 Si1 -146.9(2) . . . . ?
C16 C17 C18 Ti2 -66.8(3) . . . . ?
C34 Si1 C18 C17 56.5(3) . . . . ?
C39 Si1 C18 C17 -59.0(3) . . . . ?
C37 Si1 C18 C17 -175.8(3) . . . . ?
C34 Si1 C18 C19 -169.9(3) . . . . ?
C39 Si1 C18 C19 74.6(3) . . . . ?
C37 Si1 C18 C19 -42.2(4) . . . . ?
C34 Si1 C18 Ti2 -45.0(4) . . . . ?
C39 Si1 C18 Ti2 -160.5(3) . . . . ?
C37 Si1 C18 Ti2 82.7(4) . . . . ?
C17 C18 C19 C20 0.4(4) . . . . ?
Si1 C18 C19 C20 -138.7(3) . . . . ?
Ti2 C18 C19 C20 68.0(3) . . . . ?
C17 C18 C19 C23 171.7(5) . . . . ?
Si1 C18 C19 C23 32.6(7) . . . . ?
Ti2 C18 C19 C23 -120.7(5) . . . . ?
C17 C18 C19 Ti2 -67.6(2) . . . . ?
Si1 C18 C19 Ti2 153.3(3) . . . . ?
C17 C18 C19 Ti1 -80.3(4) . . . . ?
Si1 C18 C19 Ti1 140.6(2) . . . . ?
Ti2 C18 C19 Ti1 -12.7(3) . . . . ?
C23 C19 C20 C16 -178.3(3) . . . . ?
C18 C19 C20 C16 -3.8(4) . . . . ?
Ti2 C19 C20 C16 57.9(2) . . . . ?
Ti1 C19 C20 C16 121.9(3) . . . . ?
C23 C19 C20 C21 -0.9(4) . . . . ?
C18 C19 C20 C21 173.6(3) . . . . ?
Ti2 C19 C20 C21 -124.8(3) . . . . ?
Ti1 C19 C20 C21 -60.7(2) . . . . ?
C23 C19 C20 Ti1 59.8(2) . . . . ?
C18 C19 C20 Ti1 -125.8(3) . . . . ?
Ti2 C19 C20 Ti1 -64.08(7) . . . . ?
C23 C19 C20 Ti2 123.9(3) . . . . ?
C18 C19 C20 Ti2 -61.7(2) . . . . ?
Ti1 C19 C20 Ti2 64.08(7) . . . . ?
C17 C16 C20 C19 5.8(4) . . . . ?
Ti2 C16 C20 C19 -57.7(2) . . . . ?
C17 C16 C20 C21 -170.0(5) . . . . ?
Ti2 C16 C20 C21 126.4(5) . . . . ?
C17 C16 C20 Ti1 90.6(3) . . . . ?
Ti2 C16 C20 Ti1 27.0(2) . . . . ?
C17 C16 C20 Ti2 63.6(2) . . . . ?
C19 C20 C21 C22 -2.5(4) . . . . ?
C16 C20 C21 C22 173.3(5) . . . . ?
Ti1 C20 C21 C22 -68.4(3) . . . . ?
Ti2 C20 C21 C22 -79.8(4) . . . . ?
C19 C20 C21 Si2 176.5(3) . . . . ?
C16 C20 C21 Si2 -7.7(7) . . . . ?
Ti1 C20 C21 Si2 110.6(3) . . . . ?
Ti2 C20 C21 Si2 99.2(4) . . . . ?
C19 C20 C21 Ti1 65.9(3) . . . . ?
C16 C20 C21 Ti1 -118.3(5) . . . . ?
Ti2 C20 C21 Ti1 -11.4(3) . . . . ?
C46 Si2 C21 C22 -23.1(4) . . . . ?
C49 Si2 C21 C22 96.6(4) . . . . ?
C43 Si2 C21 C22 -146.2(4) . . . . ?
C46 Si2 C21 C20 158.1(3) . . . . ?
C49 Si2 C21 C20 -82.2(4) . . . . ?
C43 Si2 C21 C20 35.0(4) . . . . ?
C46 Si2 C21 Ti1 -110.3(2) . . . . ?
C49 Si2 C21 Ti1 9.4(2) . . . . ?
C43 Si2 C21 Ti1 126.7(2) . . . . ?
C20 C21 C22 C23 5.2(4) . . . . ?
Si2 C21 C22 C23 -173.9(3) . . . . ?
Ti1 C21 C22 C23 -65.8(3) . . . . ?
C20 C21 C22 Ti1 71.0(2) . . . . ?
Si2 C21 C22 Ti1 -108.0(3) . . . . ?
C21 C22 C23 C19 -5.9(4) . . . . ?
Ti1 C22 C23 C19 -69.2(2) . . . . ?
C21 C22 C23 Ti1 63.4(3) . . . . ?
C20 C19 C23 C22 4.0(4) . . . . ?
C18 C19 C23 C22 -167.5(5) . . . . ?
Ti2 C19 C23 C22 91.8(4) . . . . ?
Ti1 C19 C23 C22 64.3(2) . . . . ?
C20 C19 C23 Ti1 -60.3(2) . . . . ?
C18 C19 C23 Ti1 128.2(5) . . . . ?
Ti2 C19 C23 Ti1 27.5(2) . . . . ?
C15 Si3 C25A C24A 46.5(9) . . . . ?
C31 Si3 C25A C24A -79.3(8) . . . . ?
C28 Si3 C25A C24A 163.8(8) . . . . ?
C15 Si3 C25A C26A 171.4(5) . . . . ?
C31 Si3 C25A C26A 45.6(7) . . . . ?
C28 Si3 C25A C26A -71.4(6) . . . . ?
C15 Si3 C31 C32A -83.0(9) . . . . ?
C25A Si3 C31 C32A 46.1(9) . . . . ?
C28 Si3 C31 C32A 160.2(9) . . . . ?
C15 Si3 C31 C30 49.8(4) . . . . ?
C25A Si3 C31 C30 178.9(4) . . . . ?
C28 Si3 C31 C30 -66.9(4) . . . . ?
C25B Si3 C31 C30 164.5(5) . . . . ?
C15 Si3 C31 C32 -60.0(16) . . . . ?
C28 Si3 C31 C32 -176.8(16) . . . . ?
C25B Si3 C31 C32 54.7(16) . . . . ?
C18 Si1 C34 C33 64.1(3) . . . . ?
C39 Si1 C34 C33 176.9(3) . . . . ?
C37 Si1 C34 C33 -64.2(3) . . . . ?
C18 Si1 C34 C35 -167.8(3) . . . . ?
C39 Si1 C34 C35 -55.0(3) . . . . ?
C37 Si1 C34 C35 63.9(3) . . . . ?
C21 Si2 C43 C42 173.8(3) . . . . ?
C46 Si2 C43 C42 49.5(4) . . . . ?
C49 Si2 C43 C42 -73.1(4) . . . . ?
C21 Si2 C43 C44 45.2(4) . . . . ?
C46 Si2 C43 C44 -79.1(3) . . . . ?
C49 Si2 C43 C44 158.3(3) . . . . ?
C21 Si2 C46 C47 62.6(4) . . . . ?
C49 Si2 C46 C47 -53.4(4) . . . . ?
C43 Si2 C46 C47 -176.0(3) . . . . ?
C21 Si2 C46 C45 -65.4(4) . . . . ?
C49 Si2 C46 C45 178.6(4) . . . . ?
C43 Si2 C46 C45 56.0(4) . . . . ?
C21 Si2 C49 C48 -157.9(4) . . . . ?
C46 Si2 C49 C48 -36.5(4) . . . . ?
C43 Si2 C49 C48 86.4(4) . . . . ?
C21 Si2 C49 C50 -30.7(3) . . . . ?
C46 Si2 C49 C50 90.7(3) . . . . ?
C43 Si2 C49 C50 -146.3(3) . . . . ?
C48 C49 C50 Ti1 174.6(3) . . . . ?
Si2 C49 C50 Ti1 45.4(4) . . . . ?
C55A Si4A C52A C51A 171.1(6) . . . . ?
C58A Si4A C52A C51A -69.1(9) . . . . ?
C11 Si4A C52A C51A 56.6(7) . . . . ?
C55A Si4A C52A C53A -59.4(7) . . . . ?
C58A Si4A C52A C53A 60.4(9) . . . . ?
C11 Si4A C52A C53A -173.9(6) . . . . ?
C11 Si4B C58B C57B 67.7(11) . . . . ?
C55B Si4B C58B C57B -44.3(12) . . . . ?
C52B Si4B C58B C57B -165.3(9) . . . . ?
C11 Si4B C58B C59B -160.0(11) . . . . ?
C55B Si4B C58B C59B 88.0(13) . . . . ?
C52B Si4B C58B C59B -33.0(15) . . . . ?

_refine_diff_density_max         0.354
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.065

_olex2_date_sample_data_collection 2016-06-01
_olex2_date_sample_submission    2016-04-15
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop in oil'
_olex2_submission_original_sample_id 2016NTL8p33
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.329
_oxdiff_exptl_absorpt_empirical_full_min 0.197
_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_4_Mo
_database_code_depnum_ccdc_archive 'CCDC 1577132'
_audit_update_record             
;
2017-10-23 deposited with the CCDC.
2017-10-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        4_Mo
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C59 H106 N2 Si4 Ti2'
_chemical_formula_sum            'C59 H106 N2 Si4 Ti2'
_chemical_formula_weight         1051.61

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'

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

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

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

_cell_length_a                   20.8577(16)
_cell_length_b                   13.6285(9)
_cell_length_c                   22.1312(18)
_cell_angle_alpha                90
_cell_angle_beta                 101.284(9)
_cell_angle_gamma                90
_cell_volume                     6169.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2121
_cell_measurement_theta_min      3.7480
_cell_measurement_theta_max      23.5470

_exptl_crystal_description       Plate
_exptl_crystal_colour            'metallic intense green'
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_F_000             2296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.372
_shelx_estimated_absorpt_T_min   0.929
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.98201
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.44a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.953
_oxdiff_exptl_absorpt_empirical_full_max 1.035
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_reflns_number            25921
_diffrn_reflns_av_unetI/netI     0.2281
_diffrn_reflns_av_R_equivalents  0.1160
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.302
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             13495
_reflns_number_gt                5929
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.44a (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.44a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.44a (Rigaku OD, 2015)'
_computing_structure_solution    'DirDiff 2008'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0411P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13495
_refine_ls_number_parameters     610
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.2081
_refine_ls_R_factor_gt           0.0911
_refine_ls_wR_factor_ref         0.1920
_refine_ls_wR_factor_gt          0.1440
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6649(2) 0.4355(3) 0.3940(2) 0.0267(12) Uani 1 1 d . . . . .
C2 C 0.7982(2) 0.5491(3) 0.3864(2) 0.0238(12) Uani 1 1 d . . . . .
C3 C 0.7571(2) 0.6313(3) 0.3653(2) 0.0255(12) Uani 1 1 d . . . . .
H3 H 0.7294 0.6354 0.3258 0.031 Uiso 1 1 calc R U . . .
C4 C 0.7627(2) 0.7047(3) 0.4101(2) 0.0221(12) Uani 1 1 d . . . . .
H4 H 0.7367 0.7624 0.4079 0.026 Uiso 1 1 calc R U . . .
C5 C 0.8144(2) 0.6776(3) 0.4597(2) 0.0228(12) Uani 1 1 d . . . . .
C6 C 0.8352(2) 0.5809(3) 0.4453(2) 0.0257(12) Uani 1 1 d . . . . .
C7 C 0.8884(2) 0.5543(4) 0.4941(2) 0.0278(13) Uani 1 1 d . . . . .
H7 H 0.9096 0.4923 0.4992 0.033 Uiso 1 1 calc R U . . .
C8 C 0.9035(2) 0.6360(4) 0.5326(2) 0.0276(13) Uani 1 1 d . . . . .
H8 H 0.9398 0.6395 0.5660 0.033 Uiso 1 1 calc R U . . .
C9 C 0.8569(2) 0.7140(3) 0.5152(2) 0.0249(12) Uani 1 1 d . . . . .
C10 C 0.5979(3) 0.5350(3) 0.3112(2) 0.0338(14) Uani 1 1 d . . . . .
H10A H 0.5632 0.5231 0.2751 0.051 Uiso 1 1 calc R U . . .
H10B H 0.6355 0.5652 0.2980 0.051 Uiso 1 1 calc R U . . .
H10C H 0.5816 0.5791 0.3398 0.051 Uiso 1 1 calc R U . . .
C11 C 0.7322(3) 0.5411(3) 0.6149(2) 0.0278(13) Uani 1 1 d . . . . .
C12 C 0.5362(3) 0.3432(4) 0.2670(3) 0.0547(19) Uani 1 1 d . . . . .
H12A H 0.5278 0.4073 0.2469 0.082 Uiso 1 1 calc R U . . .
H12B H 0.4962 0.3193 0.2790 0.082 Uiso 1 1 calc R U . . .
H12C H 0.5500 0.2966 0.2383 0.082 Uiso 1 1 calc R U . . .
C13 C 0.7602(3) 0.6364(3) 0.6305(2) 0.0290(13) Uani 1 1 d . . . . .
H13 H 0.7893 0.6517 0.6681 0.035 Uiso 1 1 calc R U . . .
C14 C 0.6062(3) 0.1789(4) 0.3675(3) 0.0459(17) Uani 1 1 d . . . . .
H14A H 0.6354 0.1518 0.4038 0.069 Uiso 1 1 calc R U . . .
H14B H 0.6150 0.1472 0.3303 0.069 Uiso 1 1 calc R U . . .
H14C H 0.5607 0.1669 0.3708 0.069 Uiso 1 1 calc R U . . .
C15 C 0.7390(2) 0.7037(3) 0.5830(2) 0.0256(13) Uani 1 1 d . . . . .
H15 H 0.7531 0.7697 0.5817 0.031 Uiso 1 1 calc R U . . .
C16 C 0.6919(2) 0.6549(3) 0.5365(2) 0.0222(12) Uani 1 1 d . . . . .
C17 C 0.7032(3) 0.2887(4) 0.4594(2) 0.0371(15) Uani 1 1 d . . . . .
H17A H 0.7328 0.3366 0.4832 0.056 Uiso 1 1 calc R U . . .
H17B H 0.7287 0.2358 0.4455 0.056 Uiso 1 1 calc R U . . .
H17C H 0.6745 0.2612 0.4853 0.056 Uiso 1 1 calc R U . . .
C18 C 0.6176(3) 0.2868(4) 0.3641(2) 0.0308(13) Uani 1 1 d . . . . .
C19 C 0.6882(2) 0.5561(3) 0.5568(2) 0.0232(12) Uani 1 1 d . . . . .
C20 C 0.5886(3) 0.3530(4) 0.3225(3) 0.0346(14) Uani 1 1 d . . . . .
C21 C 0.6391(2) 0.5090(3) 0.5122(2) 0.0250(12) Uani 1 1 d . . . . .
H21 H 0.6284 0.4412 0.5113 0.030 Uiso 1 1 calc R U . . .
C22 C 0.9971(3) 0.8182(4) 0.4767(3) 0.0593(19) Uani 1 1 d . . . . .
H22A H 1.0242 0.8223 0.5181 0.089 Uiso 1 1 calc R U . . .
H22B H 1.0212 0.8452 0.4467 0.089 Uiso 1 1 calc R U . . .
H22C H 0.9860 0.7495 0.4666 0.089 Uiso 1 1 calc R U . . .
C23 C 0.6097(2) 0.5793(3) 0.4703(2) 0.0233(12) Uani 1 1 d . . . . .
H23 H 0.5730 0.5671 0.4383 0.028 Uiso 1 1 calc R U . . .
C24 C 0.9340(3) 0.8775(4) 0.4746(3) 0.0370(15) Uani 1 1 d . . . . .
H24 H 0.9471 0.9478 0.4819 0.044 Uiso 1 1 calc R U . . .
C25 C 0.6421(2) 0.6735(3) 0.4815(2) 0.0220(12) Uani 1 1 d . . . . .
C26 C 0.8931(3) 0.8710(4) 0.4095(2) 0.0455(17) Uani 1 1 d . . . . .
H26A H 0.8531 0.9096 0.4070 0.068 Uiso 1 1 calc R U . . .
H26B H 0.8817 0.8023 0.3996 0.068 Uiso 1 1 calc R U . . .
H26C H 0.9183 0.8968 0.3800 0.068 Uiso 1 1 calc R U . . .
C27 C 0.9829(3) 0.9346(4) 0.6288(3) 0.0581(19) Uani 1 1 d . . . . .
H27A H 0.9989 0.9609 0.5933 0.087 Uiso 1 1 calc R U . . .
H27B H 1.0198 0.9247 0.6631 0.087 Uiso 1 1 calc R U . . .
H27C H 0.9519 0.9809 0.6411 0.087 Uiso 1 1 calc R U . . .
C28 C 0.9234(3) 0.7913(5) 0.6660(3) 0.0568(19) Uani 1 1 d . . . . .
H28A H 0.9022 0.7280 0.6542 0.085 Uiso 1 1 calc R U . . .
H28B H 0.8918 0.8362 0.6786 0.085 Uiso 1 1 calc R U . . .
H28C H 0.9603 0.7816 0.7004 0.085 Uiso 1 1 calc R U . . .
C29 C 0.9481(3) 0.8348(4) 0.6110(3) 0.0437(16) Uani 1 1 d . . . . .
H29 H 0.9831 0.7892 0.6032 0.052 Uiso 1 1 calc R U . . .
C30 C 0.8351(3) 1.0373(4) 0.5075(3) 0.0579(19) Uani 1 1 d . . . . .
H30A H 0.8463 1.0269 0.4670 0.087 Uiso 1 1 calc R U . . .
H30B H 0.8718 1.0691 0.5350 0.087 Uiso 1 1 calc R U . . .
H30C H 0.7963 1.0792 0.5031 0.087 Uiso 1 1 calc R U . . .
C31 C 0.8208(3) 0.9377(4) 0.5350(3) 0.0380(15) Uani 1 1 d . . . . .
H31 H 0.7805 0.9113 0.5079 0.046 Uiso 1 1 calc R U . . .
C32 C 0.8028(3) 0.9586(4) 0.5979(3) 0.0567(19) Uani 1 1 d . . . . .
H32A H 0.7933 0.8966 0.6168 0.085 Uiso 1 1 calc R U . . .
H32B H 0.7641 1.0010 0.5922 0.085 Uiso 1 1 calc R U . . .
H32C H 0.8395 0.9914 0.6247 0.085 Uiso 1 1 calc R U . . .
C33 C 0.6651(3) 0.9493(4) 0.4347(3) 0.0503(18) Uani 1 1 d . . . . .
H33A H 0.6897 0.9001 0.4163 0.076 Uiso 1 1 calc R U . . .
H33B H 0.6938 1.0044 0.4501 0.076 Uiso 1 1 calc R U . . .
H33C H 0.6284 0.9730 0.4034 0.076 Uiso 1 1 calc R U . . .
C34 C 0.6387(3) 0.9027(3) 0.4884(3) 0.0346(14) Uani 1 1 d . . . . .
H34 H 0.6776 0.8843 0.5205 0.041 Uiso 1 1 calc R U . . .
C35 C 0.6016(3) 0.9823(4) 0.5169(3) 0.0554(19) Uani 1 1 d . . . . .
H35A H 0.5852 0.9546 0.5518 0.083 Uiso 1 1 calc R U . . .
H35B H 0.5648 1.0061 0.4859 0.083 Uiso 1 1 calc R U . . .
H35C H 0.6313 1.0369 0.5313 0.083 Uiso 1 1 calc R U . . .
C37 C 0.5299(3) 0.7747(4) 0.5199(3) 0.0344(14) Uani 1 1 d . . . . .
H37 H 0.5077 0.8398 0.5201 0.041 Uiso 1 1 calc R U . . .
C38 C 0.4759(3) 0.6970(4) 0.5013(3) 0.0500(17) Uani 1 1 d . . . . .
H38A H 0.4529 0.7093 0.4590 0.075 Uiso 1 1 calc R U . . .
H38B H 0.4448 0.7010 0.5292 0.075 Uiso 1 1 calc R U . . .
H38C H 0.4956 0.6315 0.5040 0.075 Uiso 1 1 calc R U . . .
C39 C 0.5825(3) 0.7892(4) 0.3343(3) 0.0487(17) Uani 1 1 d . . . . .
H39A H 0.6163 0.7383 0.3416 0.073 Uiso 1 1 calc R U . . .
H39B H 0.6032 0.8538 0.3345 0.073 Uiso 1 1 calc R U . . .
H39C H 0.5537 0.7782 0.2942 0.073 Uiso 1 1 calc R U . . .
C40 C 0.5422(3) 0.7851(4) 0.3852(2) 0.0338(14) Uani 1 1 d . . . . .
H40 H 0.5190 0.7206 0.3800 0.041 Uiso 1 1 calc R U . . .
C41 C 0.4875(3) 0.8646(5) 0.3737(3) 0.062(2) Uani 1 1 d . . . . .
H41A H 0.4614 0.8603 0.4060 0.093 Uiso 1 1 calc R U . . .
H41B H 0.4592 0.8535 0.3334 0.093 Uiso 1 1 calc R U . . .
H41C H 0.5074 0.9298 0.3746 0.093 Uiso 1 1 calc R U . . .
C42 C 0.6620(3) 0.5568(4) 0.7409(3) 0.0578(19) Uani 1 1 d . . . . .
H42A H 0.7032 0.5627 0.7708 0.087 Uiso 1 1 calc R U . . .
H42B H 0.6253 0.5600 0.7625 0.087 Uiso 1 1 calc R U . . .
H42C H 0.6586 0.6107 0.7111 0.087 Uiso 1 1 calc R U . . .
C43 C 0.6605(3) 0.4583(4) 0.7070(3) 0.0436(16) Uani 1 1 d . . . . .
H43 H 0.6608 0.4055 0.7384 0.052 Uiso 1 1 calc R U . . .
C44 C 0.5961(3) 0.4484(4) 0.6602(3) 0.0555(18) Uani 1 1 d . . . . .
H44A H 0.5952 0.3851 0.6390 0.083 Uiso 1 1 calc R U . . .
H44B H 0.5927 0.5016 0.6299 0.083 Uiso 1 1 calc R U . . .
H44C H 0.5593 0.4522 0.6816 0.083 Uiso 1 1 calc R U . . .
C45 C 0.7265(3) 0.3140(4) 0.6333(3) 0.0442(16) Uani 1 1 d . . . . .
H45 H 0.6946 0.3223 0.5936 0.053 Uiso 1 1 calc R U . . .
C46 C 0.7891(3) 0.2732(4) 0.6166(3) 0.063(2) Uani 1 1 d . . . . .
H46A H 0.8079 0.3221 0.5926 0.094 Uiso 1 1 calc R U . . .
H46B H 0.7789 0.2133 0.5921 0.094 Uiso 1 1 calc R U . . .
H46C H 0.8207 0.2580 0.6544 0.094 Uiso 1 1 calc R U . . .
C47 C 0.6970(4) 0.2354(4) 0.6706(3) 0.069(2) Uani 1 1 d . . . . .
H47A H 0.6566 0.2606 0.6811 0.104 Uiso 1 1 calc R U . . .
H47B H 0.7284 0.2202 0.7084 0.104 Uiso 1 1 calc R U . . .
H47C H 0.6874 0.1758 0.6457 0.104 Uiso 1 1 calc R U . . .
C48 C 0.8089(3) 0.4543(4) 0.7359(3) 0.0479(17) Uani 1 1 d . . . . .
H48 H 0.8027 0.5196 0.7545 0.057 Uiso 1 1 calc R U . . .
C49 C 0.8094(4) 0.3801(5) 0.7884(3) 0.077(2) Uani 1 1 d . . . . .
H49A H 0.7664 0.3791 0.8000 0.116 Uiso 1 1 calc R U . . .
H49B H 0.8427 0.3992 0.8242 0.116 Uiso 1 1 calc R U . . .
H49C H 0.8195 0.3146 0.7746 0.116 Uiso 1 1 calc R U . . .
C50 C 0.7712(5) 0.5286(6) 0.2142(4) 0.121(4) Uani 1 1 d . . . . .
H50A H 0.7906 0.5876 0.2357 0.182 Uiso 1 1 calc R U . . .
H50B H 0.7287 0.5452 0.1886 0.182 Uiso 1 1 calc R U . . .
H50C H 0.8002 0.5032 0.1880 0.182 Uiso 1 1 calc R U . . .
C51 C 0.7621(6) 0.4522(5) 0.2604(3) 0.123(4) Uani 1 1 d . . . . .
H51 H 0.7252 0.4841 0.2758 0.148 Uiso 1 1 calc R U . . .
C52 C 0.7300(4) 0.3661(7) 0.2381(4) 0.123(4) Uani 1 1 d . . . . .
H52A H 0.7243 0.3245 0.2728 0.184 Uiso 1 1 calc R U . . .
H52B H 0.7559 0.3310 0.2126 0.184 Uiso 1 1 calc R U . . .
H52C H 0.6870 0.3823 0.2132 0.184 Uiso 1 1 calc R U . . .
C53 C 0.8602(3) 0.3181(4) 0.4361(3) 0.0563(19) Uani 1 1 d . . . . .
H53A H 0.8410 0.3670 0.4598 0.085 Uiso 1 1 calc R U . . .
H53B H 0.9071 0.3305 0.4406 0.085 Uiso 1 1 calc R U . . .
H53C H 0.8533 0.2523 0.4515 0.085 Uiso 1 1 calc R U . . .
C54 C 0.8279(3) 0.3252(4) 0.3689(3) 0.0423(16) Uani 1 1 d . . . . .
H54 H 0.7813 0.3053 0.3666 0.051 Uiso 1 1 calc R U . . .
C55 C 0.8575(3) 0.2480(4) 0.3315(3) 0.072(2) Uani 1 1 d . . . . .
H55A H 0.8360 0.2522 0.2881 0.108 Uiso 1 1 calc R U . . .
H55B H 0.8508 0.1824 0.3473 0.108 Uiso 1 1 calc R U . . .
H55C H 0.9044 0.2603 0.3354 0.108 Uiso 1 1 calc R U . . .
C56 C 0.5640(3) 0.7531(4) 0.5862(3) 0.0493(17) Uani 1 1 d . . . . .
H56A H 0.5988 0.8013 0.5993 0.074 Uiso 1 1 calc R U . . .
H56B H 0.5829 0.6871 0.5884 0.074 Uiso 1 1 calc R U . . .
H56C H 0.5322 0.7571 0.6133 0.074 Uiso 1 1 calc R U . . .
C57 C 0.8756(3) 0.4596(5) 0.7195(3) 0.080(3) Uani 1 1 d . . . . .
H57A H 0.8750 0.5081 0.6867 0.121 Uiso 1 1 calc R U . . .
H57B H 0.8872 0.3951 0.7052 0.121 Uiso 1 1 calc R U . . .
H57C H 0.9079 0.4790 0.7558 0.121 Uiso 1 1 calc R U . . .
C58A C 0.9248(6) 0.6082(8) 0.3314(6) 0.064(2) Uani 0.576(8) 1 d D . P A 1
H58A H 0.8956 0.6567 0.3075 0.096 Uiso 0.576(8) 1 calc R U P A 1
H58B H 0.9691 0.6166 0.3235 0.096 Uiso 0.576(8) 1 calc R U P A 1
H58C H 0.9254 0.6177 0.3754 0.096 Uiso 0.576(8) 1 calc R U P A 1
C59A C 0.8985(6) 0.4973(9) 0.3110(7) 0.064(2) Uani 0.576(8) 1 d D . P A 1
H59A H 0.9004 0.4800 0.2675 0.077 Uiso 0.576(8) 1 calc R U P A 1
C60A C 0.9606(6) 0.4639(9) 0.3597(6) 0.064(2) Uani 0.576(8) 1 d D . P A 1
H60A H 0.9618 0.3921 0.3621 0.096 Uiso 0.576(8) 1 calc R U P A 1
H60B H 0.9581 0.4910 0.4002 0.096 Uiso 0.576(8) 1 calc R U P A 1
H60C H 1.0002 0.4879 0.3471 0.096 Uiso 0.576(8) 1 calc R U P A 1
C58B C 0.8979(9) 0.6046(12) 0.2943(9) 0.064(2) Uani 0.424(8) 1 d . . P A 2
H58D H 0.8717 0.6488 0.3146 0.096 Uiso 0.424(8) 1 calc R U P A 2
H58E H 0.8720 0.5834 0.2546 0.096 Uiso 0.424(8) 1 calc R U P A 2
H58F H 0.9371 0.6390 0.2874 0.096 Uiso 0.424(8) 1 calc R U P A 2
C59B C 0.9229(9) 0.4935(14) 0.3449(10) 0.064(2) Uani 0.424(8) 1 d . . P A 2
H59B H 0.9451 0.5096 0.3880 0.077 Uiso 0.424(8) 1 calc R U P A 2
C60B C 0.9630(8) 0.4355(11) 0.3103(8) 0.064(2) Uani 0.424(8) 1 d . . P A 2
H60D H 0.9793 0.3769 0.3341 0.096 Uiso 0.424(8) 1 calc R U P A 2
H60E H 0.9999 0.4752 0.3032 0.096 Uiso 0.424(8) 1 calc R U P A 2
H60F H 0.9363 0.4157 0.2707 0.096 Uiso 0.424(8) 1 calc R U P A 2
N1 N 0.6175(2) 0.4431(3) 0.34168(19) 0.0279(11) Uani 1 1 d . . . . .
N2 N 0.6641(2) 0.3363(3) 0.40659(19) 0.0275(11) Uani 1 1 d . . . . .
Si3 Si 0.88739(7) 0.84174(10) 0.53593(7) 0.0295(4) Uani 1 1 d . . . . .
Si4 Si 0.73521(8) 0.43899(11) 0.67160(7) 0.0336(4) Uani 1 1 d . . . . .
Si2 Si 0.59006(7) 0.78583(10) 0.46646(7) 0.0283(4) Uani 1 1 d . . . . .
Si1 Si 0.82503(9) 0.45422(11) 0.33581(8) 0.0435(5) Uani 1 1 d . . . . .
Ti1 Ti 0.71466(4) 0.56681(6) 0.44758(4) 0.0214(2) Uani 1 1 d . . . . .
Ti2 Ti 0.80068(4) 0.58050(6) 0.54595(4) 0.0240(2) Uani 1 1 d . . . . .
H2 H 0.836(2) 0.477(3) 0.5844(19) 0.030(13) Uiso 1 1 d . . . . .
H1 H 0.764(2) 0.489(3) 0.499(2) 0.051(16) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.372(6) . ?
C1 N2 1.380(6) . ?
C1 Ti1 2.281(5) . ?
C2 C3 1.433(6) . ?
C2 C6 1.446(6) . ?
C2 Si1 1.866(5) . ?
C2 Ti1 2.419(5) . ?
C3 C4 1.396(6) . ?
C3 Ti1 2.345(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.430(6) . ?
C4 Ti1 2.355(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.443(6) . ?
C5 C9 1.454(6) . ?
C5 Ti2 2.385(5) . ?
C5 Ti1 2.542(5) . ?
C6 C7 1.434(7) . ?
C6 Ti2 2.471(5) . ?
C6 Ti1 2.532(5) . ?
C7 C8 1.401(6) . ?
C7 Ti2 2.370(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.443(6) . ?
C8 Ti2 2.346(5) . ?
C8 H8 0.9500 . ?
C9 Si3 1.879(5) . ?
C9 Ti2 2.337(5) . ?
C10 N1 1.443(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.439(7) . ?
C11 C19 1.441(6) . ?
C11 Si4 1.867(5) . ?
C11 Ti2 2.347(5) . ?
C12 C20 1.482(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.400(6) . ?
C13 Ti2 2.327(5) . ?
C13 H13 0.9500 . ?
C14 C18 1.493(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.438(6) . ?
C15 Ti2 2.358(5) . ?
C15 H15 0.9500 . ?
C16 C19 1.426(6) . ?
C16 C25 1.460(6) . ?
C16 Ti1 2.431(5) . ?
C16 Ti2 2.457(5) . ?
C17 N2 1.442(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C20 1.345(7) . ?
C18 N2 1.388(6) . ?
C19 C21 1.428(7) . ?
C19 Ti2 2.426(5) . ?
C19 Ti1 2.585(5) . ?
C20 N1 1.397(6) . ?
C21 C23 1.390(6) . ?
C21 Ti1 2.455(5) . ?
C21 H21 0.9500 . ?
C22 C24 1.537(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.449(6) . ?
C23 Ti1 2.345(5) . ?
C23 H23 0.9500 . ?
C24 C26 1.527(7) . ?
C24 Si3 1.882(6) . ?
C24 H24 1.0000 . ?
C25 Si2 1.868(5) . ?
C25 Ti1 2.327(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.555(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.531(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 Si3 1.884(6) . ?
C29 H29 1.0000 . ?
C30 C31 1.540(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.537(7) . ?
C31 Si3 1.905(5) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.542(7) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.537(7) . ?
C34 Si2 1.900(5) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C37 C56 1.528(7) . ?
C37 C38 1.543(7) . ?
C37 Si2 1.892(5) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.533(7) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.557(7) . ?
C40 Si2 1.878(5) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.536(7) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.533(8) . ?
C43 Si4 1.895(6) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.531(8) . ?
C45 C47 1.550(8) . ?
C45 Si4 1.895(6) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C57 1.508(8) . ?
C48 C49 1.539(7) . ?
C48 Si4 1.891(6) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.498(9) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.392(10) . ?
C51 Si1 1.911(9) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.511(8) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.540(7) . ?
C54 Si1 1.901(6) . ?
C54 H54 1.0000 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58A C59A 1.641(18) . ?
C58A H58A 0.9800 . ?
C58A H58B 0.9800 . ?
C58A H58C 0.9800 . ?
C59A C60A 1.581(14) . ?
C59A Si1 1.823(13) . ?
C59A H59A 1.0000 . ?
C60A H60A 0.9800 . ?
C60A H60B 0.9800 . ?
C60A H60C 0.9800 . ?
C58B C59B 1.89(3) . ?
C58B H58D 0.9800 . ?
C58B H58E 0.9800 . ?
C58B H58F 0.9800 . ?
C59B C60B 1.47(2) . ?
C59B Si1 2.082(18) . ?
C59B H59B 1.0000 . ?
C60B H60D 0.9800 . ?
C60B H60E 0.9800 . ?
C60B H60F 0.9800 . ?
Ti1 Ti2 2.5427(13) . ?
Ti1 H1 1.74(5) . ?
Ti2 H2 1.73(4) . ?
Ti2 H1 1.71(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 102.1(4) . . ?
N1 C1 Ti1 124.0(3) . . ?
N2 C1 Ti1 133.3(4) . . ?
C3 C2 C6 103.8(4) . . ?
C3 C2 Si1 125.2(4) . . ?
C6 C2 Si1 125.4(4) . . ?
C3 C2 Ti1 69.7(3) . . ?
C6 C2 Ti1 77.4(3) . . ?
Si1 C2 Ti1 137.6(2) . . ?
C4 C3 C2 111.6(4) . . ?
C4 C3 Ti1 73.1(3) . . ?
C2 C3 Ti1 75.3(3) . . ?
C4 C3 H3 124.2 . . ?
C2 C3 H3 124.2 . . ?
Ti1 C3 H3 118.9 . . ?
C3 C4 C5 107.8(4) . . ?
C3 C4 Ti1 72.3(3) . . ?
C5 C4 Ti1 80.3(3) . . ?
C3 C4 H4 126.1 . . ?
C5 C4 H4 126.1 . . ?
Ti1 C4 H4 113.6 . . ?
C4 C5 C6 106.3(4) . . ?
C4 C5 C9 143.6(4) . . ?
C6 C5 C9 109.8(4) . . ?
C4 C5 Ti2 124.6(3) . . ?
C6 C5 Ti2 76.0(3) . . ?
C9 C5 Ti2 70.3(3) . . ?
C4 C5 Ti1 66.0(3) . . ?
C6 C5 Ti1 73.1(3) . . ?
C9 C5 Ti1 130.0(3) . . ?
Ti2 C5 Ti1 62.05(11) . . ?
C7 C6 C5 106.7(4) . . ?
C7 C6 C2 143.2(5) . . ?
C5 C6 C2 110.0(4) . . ?
C7 C6 Ti2 68.9(3) . . ?
C5 C6 Ti2 69.5(3) . . ?
C2 C6 Ti2 127.8(3) . . ?
C7 C6 Ti1 126.2(3) . . ?
C5 C6 Ti1 73.8(3) . . ?
C2 C6 Ti1 68.8(3) . . ?
Ti2 C6 Ti1 61.07(12) . . ?
C8 C7 C6 107.9(4) . . ?
C8 C7 Ti2 71.8(3) . . ?
C6 C7 Ti2 76.7(3) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
Ti2 C7 H7 117.4 . . ?
C7 C8 C9 111.3(5) . . ?
C7 C8 Ti2 73.6(3) . . ?
C9 C8 Ti2 71.7(3) . . ?
C7 C8 H8 124.3 . . ?
C9 C8 H8 124.3 . . ?
Ti2 C8 H8 121.9 . . ?
C8 C9 C5 104.0(4) . . ?
C8 C9 Si3 116.1(4) . . ?
C5 C9 Si3 130.1(4) . . ?
C8 C9 Ti2 72.4(3) . . ?
C5 C9 Ti2 73.9(3) . . ?
Si3 C9 Ti2 144.7(3) . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C19 104.2(4) . . ?
C13 C11 Si4 123.5(4) . . ?
C19 C11 Si4 129.6(4) . . ?
C13 C11 Ti2 71.3(3) . . ?
C19 C11 Ti2 75.5(3) . . ?
Si4 C11 Ti2 131.5(3) . . ?
C20 C12 H12A 109.5 . . ?
C20 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C20 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 C11 110.8(5) . . ?
C15 C13 Ti2 73.8(3) . . ?
C11 C13 Ti2 72.8(3) . . ?
C15 C13 H13 124.6 . . ?
C11 C13 H13 124.6 . . ?
Ti2 C13 H13 120.4 . . ?
C18 C14 H14A 109.5 . . ?
C18 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C18 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 C16 107.9(4) . . ?
C13 C15 Ti2 71.4(3) . . ?
C16 C15 Ti2 76.4(3) . . ?
C13 C15 H15 126.1 . . ?
C16 C15 H15 126.1 . . ?
Ti2 C15 H15 118.0 . . ?
C19 C16 C15 106.4(4) . . ?
C19 C16 C25 110.6(4) . . ?
C15 C16 C25 142.3(4) . . ?
C19 C16 Ti1 79.5(3) . . ?
C15 C16 Ti1 126.4(3) . . ?
C25 C16 Ti1 68.3(3) . . ?
C19 C16 Ti2 71.8(3) . . ?
C15 C16 Ti2 68.9(3) . . ?
C25 C16 Ti2 129.6(3) . . ?
Ti1 C16 Ti2 62.69(12) . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C18 N2 107.3(4) . . ?
C20 C18 C14 129.9(5) . . ?
N2 C18 C14 122.8(5) . . ?
C16 C19 C21 106.4(4) . . ?
C16 C19 C11 110.5(4) . . ?
C21 C19 C11 143.0(4) . . ?
C16 C19 Ti2 74.2(3) . . ?
C21 C19 Ti2 124.8(3) . . ?
C11 C19 Ti2 69.4(3) . . ?
C16 C19 Ti1 67.6(3) . . ?
C21 C19 Ti1 68.6(3) . . ?
C11 C19 Ti1 128.9(3) . . ?
Ti2 C19 Ti1 60.88(11) . . ?
C18 C20 N1 105.8(5) . . ?
C18 C20 C12 131.8(5) . . ?
N1 C20 C12 122.4(5) . . ?
C23 C21 C19 108.3(4) . . ?
C23 C21 Ti1 68.9(3) . . ?
C19 C21 Ti1 78.6(3) . . ?
C23 C21 H21 125.8 . . ?
C19 C21 H21 125.8 . . ?
Ti1 C21 H21 118.4 . . ?
C24 C22 H22A 109.5 . . ?
C24 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C24 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 C25 111.5(4) . . ?
C21 C23 Ti1 77.6(3) . . ?
C25 C23 Ti1 71.2(3) . . ?
C21 C23 H23 124.3 . . ?
C25 C23 H23 124.3 . . ?
Ti1 C23 H23 118.5 . . ?
C26 C24 C22 108.3(5) . . ?
C26 C24 Si3 113.2(4) . . ?
C22 C24 Si3 113.7(4) . . ?
C26 C24 H24 107.1 . . ?
C22 C24 H24 107.1 . . ?
Si3 C24 H24 107.1 . . ?
C23 C25 C16 102.8(4) . . ?
C23 C25 Si2 117.4(4) . . ?
C16 C25 Si2 125.8(3) . . ?
C23 C25 Ti1 72.6(3) . . ?
C16 C25 Ti1 76.1(3) . . ?
Si2 C25 Ti1 147.8(3) . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 H27A 109.5 . . ?
C29 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C29 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C28 C29 C27 110.6(5) . . ?
C28 C29 Si3 116.6(4) . . ?
C27 C29 Si3 112.3(4) . . ?
C28 C29 H29 105.4 . . ?
C27 C29 H29 105.4 . . ?
Si3 C29 H29 105.4 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C30 107.1(4) . . ?
C32 C31 Si3 115.1(4) . . ?
C30 C31 Si3 114.4(4) . . ?
C32 C31 H31 106.6 . . ?
C30 C31 H31 106.6 . . ?
Si3 C31 H31 106.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C33 108.1(5) . . ?
C35 C34 Si2 114.2(4) . . ?
C33 C34 Si2 113.7(4) . . ?
C35 C34 H34 106.8 . . ?
C33 C34 H34 106.8 . . ?
Si2 C34 H34 106.8 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C56 C37 C38 107.6(5) . . ?
C56 C37 Si2 112.0(4) . . ?
C38 C37 Si2 115.3(4) . . ?
C56 C37 H37 107.2 . . ?
C38 C37 H37 107.2 . . ?
Si2 C37 H37 107.2 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C39 C40 C41 110.1(4) . . ?
C39 C40 Si2 116.0(4) . . ?
C41 C40 Si2 112.9(4) . . ?
C39 C40 H40 105.7 . . ?
C41 C40 H40 105.7 . . ?
Si2 C40 H40 105.7 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C42 109.9(5) . . ?
C44 C43 Si4 113.0(4) . . ?
C42 C43 Si4 112.5(4) . . ?
C44 C43 H43 107.0 . . ?
C42 C43 H43 107.0 . . ?
Si4 C43 H43 107.0 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C47 108.9(5) . . ?
C46 C45 Si4 115.0(4) . . ?
C47 C45 Si4 113.4(4) . . ?
C46 C45 H45 106.3 . . ?
C47 C45 H45 106.3 . . ?
Si4 C45 H45 106.3 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C57 C48 C49 110.1(5) . . ?
C57 C48 Si4 118.4(5) . . ?
C49 C48 Si4 112.4(4) . . ?
C57 C48 H48 104.9 . . ?
C49 C48 H48 104.9 . . ?
Si4 C48 H48 104.9 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C50 117.4(8) . . ?
C52 C51 Si1 121.5(6) . . ?
C50 C51 Si1 115.4(7) . . ?
C52 C51 H51 98.0 . . ?
C50 C51 H51 98.0 . . ?
Si1 C51 H51 98.0 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C53 C54 C55 109.7(5) . . ?
C53 C54 Si1 114.4(4) . . ?
C55 C54 Si1 114.3(5) . . ?
C53 C54 H54 105.9 . . ?
C55 C54 H54 105.9 . . ?
Si1 C54 H54 105.9 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C37 C56 H56A 109.5 . . ?
C37 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C37 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C48 C57 H57A 109.5 . . ?
C48 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C48 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59A C58A H58A 109.5 . . ?
C59A C58A H58B 109.5 . . ?
H58A C58A H58B 109.5 . . ?
C59A C58A H58C 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
C60A C59A C58A 83.8(9) . . ?
C60A C59A Si1 109.0(9) . . ?
C58A C59A Si1 117.9(9) . . ?
C60A C59A H59A 114.1 . . ?
C58A C59A H59A 114.1 . . ?
Si1 C59A H59A 114.1 . . ?
C59A C60A H60A 109.5 . . ?
C59A C60A H60B 109.5 . . ?
H60A C60A H60B 109.5 . . ?
C59A C60A H60C 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
C59B C58B H58D 109.5 . . ?
C59B C58B H58E 109.5 . . ?
H58D C58B H58E 109.5 . . ?
C59B C58B H58F 109.5 . . ?
H58D C58B H58F 109.5 . . ?
H58E C58B H58F 109.5 . . ?
C60B C59B C58B 104.0(16) . . ?
C60B C59B Si1 117.3(13) . . ?
C58B C59B Si1 89.8(10) . . ?
C60B C59B H59B 114.2 . . ?
C58B C59B H59B 114.2 . . ?
Si1 C59B H59B 114.2 . . ?
C59B C60B H60D 109.5 . . ?
C59B C60B H60E 109.5 . . ?
H60D C60B H60E 109.5 . . ?
C59B C60B H60F 109.5 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?
C1 N1 C20 112.7(4) . . ?
C1 N1 C10 123.5(4) . . ?
C20 N1 C10 123.7(4) . . ?
C1 N2 C18 112.0(4) . . ?
C1 N2 C17 125.3(4) . . ?
C18 N2 C17 122.6(4) . . ?
C9 Si3 C24 105.2(2) . . ?
C9 Si3 C29 107.8(2) . . ?
C24 Si3 C29 107.2(3) . . ?
C9 Si3 C31 114.9(2) . . ?
C24 Si3 C31 107.0(2) . . ?
C29 Si3 C31 114.0(3) . . ?
C11 Si4 C48 109.8(2) . . ?
C11 Si4 C43 104.6(2) . . ?
C48 Si4 C43 106.7(3) . . ?
C11 Si4 C45 112.4(2) . . ?
C48 Si4 C45 115.4(3) . . ?
C43 Si4 C45 107.2(3) . . ?
C25 Si2 C40 110.4(2) . . ?
C25 Si2 C37 104.8(2) . . ?
C40 Si2 C37 107.8(2) . . ?
C25 Si2 C34 112.3(2) . . ?
C40 Si2 C34 114.0(2) . . ?
C37 Si2 C34 107.0(2) . . ?
C59A Si1 C2 109.0(5) . . ?
C59A Si1 C54 116.7(4) . . ?
C2 Si1 C54 113.6(2) . . ?
C59A Si1 C51 102.5(5) . . ?
C2 Si1 C51 107.4(3) . . ?
C54 Si1 C51 106.7(3) . . ?
C2 Si1 C59B 99.7(6) . . ?
C54 Si1 C59B 104.1(6) . . ?
C51 Si1 C59B 125.5(7) . . ?
C1 Ti1 C25 113.53(17) . . ?
C1 Ti1 C23 79.58(17) . . ?
C25 Ti1 C23 36.14(15) . . ?
C1 Ti1 C3 95.34(18) . . ?
C25 Ti1 C3 112.60(17) . . ?
C23 Ti1 C3 130.42(18) . . ?
C1 Ti1 C4 128.64(18) . . ?
C25 Ti1 C4 87.91(17) . . ?
C23 Ti1 C4 119.76(17) . . ?
C3 Ti1 C4 34.56(15) . . ?
C1 Ti1 C2 86.28(17) . . ?
C25 Ti1 C2 145.95(16) . . ?
C23 Ti1 C2 158.68(17) . . ?
C3 Ti1 C2 34.97(15) . . ?
C4 Ti1 C2 58.68(16) . . ?
C1 Ti1 C16 131.85(18) . . ?
C25 Ti1 C16 35.65(15) . . ?
C23 Ti1 C16 56.81(16) . . ?
C3 Ti1 C16 127.35(17) . . ?
C4 Ti1 C16 93.16(16) . . ?
C2 Ti1 C16 141.17(16) . . ?
C1 Ti1 C21 76.82(17) . . ?
C25 Ti1 C21 58.71(16) . . ?
C23 Ti1 C21 33.56(15) . . ?
C3 Ti1 C21 162.69(17) . . ?
C4 Ti1 C21 145.76(17) . . ?
C2 Ti1 C21 155.28(16) . . ?
C16 Ti1 C21 55.79(16) . . ?
C1 Ti1 C6 113.70(17) . . ?
C25 Ti1 C6 132.09(16) . . ?
C23 Ti1 C6 166.08(17) . . ?
C3 Ti1 C6 55.22(17) . . ?
C4 Ti1 C6 55.97(16) . . ?
C2 Ti1 C6 33.87(15) . . ?
C16 Ti1 C6 109.31(17) . . ?
C21 Ti1 C6 142.06(17) . . ?
C1 Ti1 C5 143.22(17) . . ?
C25 Ti1 C5 99.51(16) . . ?
C23 Ti1 C5 135.47(16) . . ?
C3 Ti1 C5 55.56(16) . . ?
C4 Ti1 C5 33.68(14) . . ?
C2 Ti1 C5 56.94(15) . . ?
C16 Ti1 C5 84.62(16) . . ?
C21 Ti1 C5 137.24(17) . . ?
C6 Ti1 C5 33.05(14) . . ?
C1 Ti1 Ti2 132.50(13) . . ?
C25 Ti1 Ti2 94.16(12) . . ?
C23 Ti1 Ti2 110.07(13) . . ?
C3 Ti1 Ti2 109.10(13) . . ?
C4 Ti1 Ti2 88.05(12) . . ?
C2 Ti1 Ti2 91.24(12) . . ?
C16 Ti1 Ti2 59.15(12) . . ?
C21 Ti1 Ti2 87.18(12) . . ?
C6 Ti1 Ti2 58.27(12) . . ?
C5 Ti1 Ti2 55.95(11) . . ?
C1 Ti1 C19 106.42(17) . . ?
C25 Ti1 C19 57.50(16) . . ?
C23 Ti1 C19 54.95(16) . . ?
C3 Ti1 C19 158.20(16) . . ?
C4 Ti1 C19 123.89(16) . . ?
C2 Ti1 C19 145.69(16) . . ?
C16 Ti1 C19 32.85(14) . . ?
C21 Ti1 C19 32.79(15) . . ?
C6 Ti1 C19 114.63(16) . . ?
C5 Ti1 C19 104.73(16) . . ?
Ti2 Ti1 C19 56.47(11) . . ?
C1 Ti1 H1 90.6(16) . . ?
C25 Ti1 H1 120.4(15) . . ?
C23 Ti1 H1 110.9(16) . . ?
C3 Ti1 H1 118.5(16) . . ?
C4 Ti1 H1 118.9(16) . . ?
C2 Ti1 H1 84.9(16) . . ?
C16 Ti1 H1 87.3(15) . . ?
C21 Ti1 H1 77.5(16) . . ?
C6 Ti1 H1 66.5(16) . . ?
C5 Ti1 H1 86.0(16) . . ?
Ti2 Ti1 H1 42.0(15) . . ?
C19 Ti1 H1 63.7(16) . . ?
C13 Ti2 C9 105.09(18) . . ?
C13 Ti2 C8 118.65(19) . . ?
C9 Ti2 C8 35.88(16) . . ?
C13 Ti2 C11 35.85(16) . . ?
C9 Ti2 C11 140.44(17) . . ?
C8 Ti2 C11 147.43(18) . . ?
C13 Ti2 C15 34.76(16) . . ?
C9 Ti2 C15 83.44(17) . . ?
C8 Ti2 C15 112.89(18) . . ?
C11 Ti2 C15 59.58(17) . . ?
C13 Ti2 C7 151.04(18) . . ?
C9 Ti2 C7 59.84(17) . . ?
C8 Ti2 C7 34.55(16) . . ?
C11 Ti2 C7 155.00(17) . . ?
C15 Ti2 C7 143.28(17) . . ?
C13 Ti2 C5 125.51(17) . . ?
C9 Ti2 C5 35.84(16) . . ?
C8 Ti2 C5 57.67(17) . . ?
C11 Ti2 C5 146.14(17) . . ?
C15 Ti2 C5 92.42(17) . . ?
C7 Ti2 C5 58.07(16) . . ?
C13 Ti2 C19 57.05(17) . . ?
C9 Ti2 C19 133.23(17) . . ?
C8 Ti2 C19 168.94(16) . . ?
C11 Ti2 C19 35.09(16) . . ?
C15 Ti2 C19 57.27(16) . . ?
C7 Ti2 C19 151.62(17) . . ?
C5 Ti2 C19 115.11(17) . . ?
C13 Ti2 C16 57.23(17) . . ?
C9 Ti2 C16 99.27(17) . . ?
C8 Ti2 C16 135.08(16) . . ?
C11 Ti2 C16 58.67(16) . . ?
C15 Ti2 C16 34.67(15) . . ?
C7 Ti2 C16 143.99(17) . . ?
C5 Ti2 C16 87.50(16) . . ?
C19 Ti2 C16 33.95(14) . . ?
C13 Ti2 C6 160.01(17) . . ?
C9 Ti2 C6 58.98(17) . . ?
C8 Ti2 C6 56.72(17) . . ?
C11 Ti2 C6 155.25(18) . . ?
C15 Ti2 C6 125.96(17) . . ?
C7 Ti2 C6 34.38(16) . . ?
C5 Ti2 C6 34.52(15) . . ?
C19 Ti2 C6 123.16(17) . . ?
C16 Ti2 C6 110.49(17) . . ?
C13 Ti2 Ti1 113.99(14) . . ?
C9 Ti2 Ti1 96.77(13) . . ?
C8 Ti2 Ti1 115.18(13) . . ?
C11 Ti2 Ti1 97.04(13) . . ?
C15 Ti2 Ti1 90.47(13) . . ?
C7 Ti2 Ti1 93.23(13) . . ?
C5 Ti2 Ti1 62.01(12) . . ?
C19 Ti2 Ti1 62.65(12) . . ?
C16 Ti2 Ti1 58.16(12) . . ?
C6 Ti2 Ti1 60.66(12) . . ?
C13 Ti2 H2 93.3(14) . . ?
C9 Ti2 H2 125.8(14) . . ?
C8 Ti2 H2 90.6(14) . . ?
C11 Ti2 H2 75.5(14) . . ?
C15 Ti2 H2 128.1(14) . . ?
C7 Ti2 H2 79.6(14) . . ?
C5 Ti2 H2 137.5(14) . . ?
C19 Ti2 H2 99.7(14) . . ?
C16 Ti2 H2 132.4(14) . . ?
C6 Ti2 H2 105.8(14) . . ?
Ti1 Ti2 H2 121.5(14) . . ?
C13 Ti2 H1 122.4(16) . . ?
C9 Ti2 H1 125.9(16) . . ?
C8 Ti2 H1 118.4(16) . . ?
C11 Ti2 H1 88.1(16) . . ?
C15 Ti2 H1 121.3(17) . . ?
C7 Ti2 H1 84.0(16) . . ?
C5 Ti2 H1 91.9(16) . . ?
C19 Ti2 H1 68.2(16) . . ?
C16 Ti2 H1 87.2(16) . . ?
C6 Ti2 H1 68.4(16) . . ?
Ti1 Ti2 H1 43.0(16) . . ?
H2 Ti2 H1 79(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
C6 C2 C3 C4 -5.9(5) . . . . ?
Si1 C2 C3 C4 -160.6(4) . . . . ?
Ti1 C2 C3 C4 64.8(4) . . . . ?
C6 C2 C3 Ti1 -70.7(3) . . . . ?
Si1 C2 C3 Ti1 134.7(4) . . . . ?
C2 C3 C4 C5 7.2(6) . . . . ?
Ti1 C3 C4 C5 73.3(3) . . . . ?
C2 C3 C4 Ti1 -66.1(4) . . . . ?
C3 C4 C5 C6 -5.2(5) . . . . ?
Ti1 C4 C5 C6 62.5(3) . . . . ?
C3 C4 C5 C9 166.6(6) . . . . ?
Ti1 C4 C5 C9 -125.6(7) . . . . ?
C3 C4 C5 Ti2 -89.3(5) . . . . ?
Ti1 C4 C5 Ti2 -21.5(3) . . . . ?
C3 C4 C5 Ti1 -67.8(3) . . . . ?
C4 C5 C6 C7 178.4(4) . . . . ?
C9 C5 C6 C7 3.5(5) . . . . ?
Ti2 C5 C6 C7 -59.2(3) . . . . ?
Ti1 C5 C6 C7 -123.7(4) . . . . ?
C4 C5 C6 C2 1.6(5) . . . . ?
C9 C5 C6 C2 -173.2(4) . . . . ?
Ti2 C5 C6 C2 124.1(4) . . . . ?
Ti1 C5 C6 C2 59.5(3) . . . . ?
C4 C5 C6 Ti2 -122.5(3) . . . . ?
C9 C5 C6 Ti2 62.7(3) . . . . ?
Ti1 C5 C6 Ti2 -64.58(9) . . . . ?
C4 C5 C6 Ti1 -57.9(3) . . . . ?
C9 C5 C6 Ti1 127.2(4) . . . . ?
Ti2 C5 C6 Ti1 64.58(9) . . . . ?
C3 C2 C6 C7 -172.3(6) . . . . ?
Si1 C2 C6 C7 -17.7(9) . . . . ?
Ti1 C2 C6 C7 122.6(7) . . . . ?
C3 C2 C6 C5 2.5(5) . . . . ?
Si1 C2 C6 C5 157.1(4) . . . . ?
Ti1 C2 C6 C5 -62.6(3) . . . . ?
C3 C2 C6 Ti2 81.5(5) . . . . ?
Si1 C2 C6 Ti2 -123.9(4) . . . . ?
Ti1 C2 C6 Ti2 16.4(3) . . . . ?
C3 C2 C6 Ti1 65.1(3) . . . . ?
Si1 C2 C6 Ti1 -140.3(4) . . . . ?
C5 C6 C7 C8 -6.1(5) . . . . ?
C2 C6 C7 C8 168.8(6) . . . . ?
Ti2 C6 C7 C8 -65.6(3) . . . . ?
Ti1 C6 C7 C8 -88.0(5) . . . . ?
C5 C6 C7 Ti2 59.5(3) . . . . ?
C2 C6 C7 Ti2 -125.6(7) . . . . ?
Ti1 C6 C7 Ti2 -22.4(3) . . . . ?
C6 C7 C8 C9 6.6(6) . . . . ?
Ti2 C7 C8 C9 -62.3(4) . . . . ?
C6 C7 C8 Ti2 68.9(3) . . . . ?
C7 C8 C9 C5 -4.3(6) . . . . ?
Ti2 C8 C9 C5 -67.7(3) . . . . ?
C7 C8 C9 Si3 -153.7(4) . . . . ?
Ti2 C8 C9 Si3 142.9(3) . . . . ?
C7 C8 C9 Ti2 63.4(4) . . . . ?
C4 C5 C9 C8 -171.3(6) . . . . ?
C6 C5 C9 C8 0.4(5) . . . . ?
Ti2 C5 C9 C8 66.7(3) . . . . ?
Ti1 C5 C9 C8 84.6(5) . . . . ?
C4 C5 C9 Si3 -28.1(10) . . . . ?
C6 C5 C9 Si3 143.6(4) . . . . ?
Ti2 C5 C9 Si3 -150.1(4) . . . . ?
Ti1 C5 C9 Si3 -132.2(4) . . . . ?
C4 C5 C9 Ti2 122.0(7) . . . . ?
C6 C5 C9 Ti2 -66.3(3) . . . . ?
Ti1 C5 C9 Ti2 17.9(3) . . . . ?
C19 C11 C13 C15 -4.4(6) . . . . ?
Si4 C11 C13 C15 -167.5(4) . . . . ?
Ti2 C11 C13 C15 64.6(4) . . . . ?
C19 C11 C13 Ti2 -69.0(3) . . . . ?
Si4 C11 C13 Ti2 128.0(4) . . . . ?
C11 C13 C15 C16 4.4(6) . . . . ?
Ti2 C13 C15 C16 68.4(3) . . . . ?
C11 C13 C15 Ti2 -63.9(4) . . . . ?
C13 C15 C16 C19 -2.5(5) . . . . ?
Ti2 C15 C16 C19 62.5(3) . . . . ?
C13 C15 C16 C25 166.9(6) . . . . ?
Ti2 C15 C16 C25 -128.1(7) . . . . ?
C13 C15 C16 Ti1 -91.5(5) . . . . ?
Ti2 C15 C16 Ti1 -26.5(3) . . . . ?
C13 C15 C16 Ti2 -65.0(3) . . . . ?
C15 C16 C19 C21 177.2(4) . . . . ?
C25 C16 C19 C21 4.1(5) . . . . ?
Ti1 C16 C19 C21 -57.8(3) . . . . ?
Ti2 C16 C19 C21 -122.3(4) . . . . ?
C15 C16 C19 C11 -0.2(5) . . . . ?
C25 C16 C19 C11 -173.3(4) . . . . ?
Ti1 C16 C19 C11 124.8(4) . . . . ?
Ti2 C16 C19 C11 60.3(3) . . . . ?
C15 C16 C19 Ti2 -60.5(3) . . . . ?
C25 C16 C19 Ti2 126.4(4) . . . . ?
Ti1 C16 C19 Ti2 64.50(10) . . . . ?
C15 C16 C19 Ti1 -125.0(4) . . . . ?
C25 C16 C19 Ti1 61.8(3) . . . . ?
Ti2 C16 C19 Ti1 -64.50(10) . . . . ?
C13 C11 C19 C16 2.8(5) . . . . ?
Si4 C11 C19 C16 164.4(4) . . . . ?
Ti2 C11 C19 C16 -63.2(3) . . . . ?
C13 C11 C19 C21 -173.1(6) . . . . ?
Si4 C11 C19 C21 -11.5(10) . . . . ?
Ti2 C11 C19 C21 120.9(7) . . . . ?
C13 C11 C19 Ti2 66.0(3) . . . . ?
Si4 C11 C19 Ti2 -132.4(4) . . . . ?
C13 C11 C19 Ti1 80.0(5) . . . . ?
Si4 C11 C19 Ti1 -118.4(4) . . . . ?
Ti2 C11 C19 Ti1 14.0(3) . . . . ?
N2 C18 C20 N1 -1.3(6) . . . . ?
C14 C18 C20 N1 179.5(5) . . . . ?
N2 C18 C20 C12 179.6(6) . . . . ?
C14 C18 C20 C12 0.4(11) . . . . ?
C16 C19 C21 C23 -5.8(5) . . . . ?
C11 C19 C21 C23 170.1(6) . . . . ?
Ti2 C19 C21 C23 -87.7(5) . . . . ?
Ti1 C19 C21 C23 -63.0(3) . . . . ?
C16 C19 C21 Ti1 57.2(3) . . . . ?
C11 C19 C21 Ti1 -126.9(7) . . . . ?
Ti2 C19 C21 Ti1 -24.7(3) . . . . ?
C19 C21 C23 C25 5.6(6) . . . . ?
Ti1 C21 C23 C25 -63.8(3) . . . . ?
C19 C21 C23 Ti1 69.5(3) . . . . ?
C21 C23 C25 C16 -3.0(5) . . . . ?
Ti1 C23 C25 C16 -70.7(3) . . . . ?
C21 C23 C25 Si2 -145.4(4) . . . . ?
Ti1 C23 C25 Si2 146.8(3) . . . . ?
C21 C23 C25 Ti1 67.8(4) . . . . ?
C19 C16 C25 C23 -0.8(5) . . . . ?
C15 C16 C25 C23 -169.9(6) . . . . ?
Ti1 C16 C25 C23 68.2(3) . . . . ?
Ti2 C16 C25 C23 82.3(5) . . . . ?
C19 C16 C25 Si2 137.4(4) . . . . ?
C15 C16 C25 Si2 -31.7(9) . . . . ?
Ti1 C16 C25 Si2 -153.6(4) . . . . ?
Ti2 C16 C25 Si2 -139.5(3) . . . . ?
C19 C16 C25 Ti1 -69.0(3) . . . . ?
C15 C16 C25 Ti1 121.9(7) . . . . ?
Ti2 C16 C25 Ti1 14.1(3) . . . . ?
N2 C1 N1 C20 0.0(5) . . . . ?
Ti1 C1 N1 C20 -171.7(4) . . . . ?
N2 C1 N1 C10 177.6(4) . . . . ?
Ti1 C1 N1 C10 5.9(6) . . . . ?
C18 C20 N1 C1 0.9(6) . . . . ?
C12 C20 N1 C1 -179.9(5) . . . . ?
C18 C20 N1 C10 -176.8(5) . . . . ?
C12 C20 N1 C10 2.5(8) . . . . ?
N1 C1 N2 C18 -0.8(5) . . . . ?
Ti1 C1 N2 C18 169.7(4) . . . . ?
N1 C1 N2 C17 -176.9(4) . . . . ?
Ti1 C1 N2 C17 -6.4(7) . . . . ?
C20 C18 N2 C1 1.4(6) . . . . ?
C14 C18 N2 C1 -179.3(5) . . . . ?
C20 C18 N2 C17 177.6(5) . . . . ?
C14 C18 N2 C17 -3.1(8) . . . . ?
C8 C9 Si3 C24 80.2(4) . . . . ?
C5 C9 Si3 C24 -59.6(5) . . . . ?
Ti2 C9 Si3 C24 176.4(4) . . . . ?
C8 C9 Si3 C29 -34.0(5) . . . . ?
C5 C9 Si3 C29 -173.8(5) . . . . ?
Ti2 C9 Si3 C29 62.2(5) . . . . ?
C8 C9 Si3 C31 -162.3(4) . . . . ?
C5 C9 Si3 C31 57.9(5) . . . . ?
Ti2 C9 Si3 C31 -66.1(5) . . . . ?
C26 C24 Si3 C9 56.6(4) . . . . ?
C22 C24 Si3 C9 -67.5(4) . . . . ?
C26 C24 Si3 C29 171.3(4) . . . . ?
C22 C24 Si3 C29 47.1(5) . . . . ?
C26 C24 Si3 C31 -66.1(4) . . . . ?
C22 C24 Si3 C31 169.8(4) . . . . ?
C28 C29 Si3 C9 -57.8(5) . . . . ?
C27 C29 Si3 C9 173.1(4) . . . . ?
C28 C29 Si3 C24 -170.7(4) . . . . ?
C27 C29 Si3 C24 60.2(5) . . . . ?
C28 C29 Si3 C31 71.1(5) . . . . ?
C27 C29 Si3 C31 -58.0(5) . . . . ?
C13 C11 Si4 C48 -26.7(5) . . . . ?
C19 C11 Si4 C48 174.9(5) . . . . ?
Ti2 C11 Si4 C48 67.6(4) . . . . ?
C13 C11 Si4 C43 87.4(5) . . . . ?
C19 C11 Si4 C43 -71.0(5) . . . . ?
Ti2 C11 Si4 C43 -178.3(3) . . . . ?
C13 C11 Si4 C45 -156.6(4) . . . . ?
C19 C11 Si4 C45 44.9(5) . . . . ?
Ti2 C11 Si4 C45 -62.4(4) . . . . ?
C57 C48 Si4 C11 -57.2(5) . . . . ?
C49 C48 Si4 C11 172.7(5) . . . . ?
C57 C48 Si4 C43 -170.0(5) . . . . ?
C49 C48 Si4 C43 59.9(5) . . . . ?
C57 C48 Si4 C45 71.1(5) . . . . ?
C49 C48 Si4 C45 -59.0(6) . . . . ?
C44 C43 Si4 C11 63.5(4) . . . . ?
C42 C43 Si4 C11 -61.6(5) . . . . ?
C44 C43 Si4 C48 179.9(4) . . . . ?
C42 C43 Si4 C48 54.7(5) . . . . ?
C44 C43 Si4 C45 -56.0(4) . . . . ?
C42 C43 Si4 C45 178.8(4) . . . . ?
C46 C45 Si4 C11 80.7(5) . . . . ?
C47 C45 Si4 C11 -153.1(4) . . . . ?
C46 C45 Si4 C48 -46.3(5) . . . . ?
C47 C45 Si4 C48 79.9(5) . . . . ?
C46 C45 Si4 C43 -164.9(4) . . . . ?
C47 C45 Si4 C43 -38.7(5) . . . . ?
C23 C25 Si2 C40 -55.5(5) . . . . ?
C16 C25 Si2 C40 171.6(4) . . . . ?
Ti1 C25 Si2 C40 45.7(5) . . . . ?
C23 C25 Si2 C37 60.3(4) . . . . ?
C16 C25 Si2 C37 -72.6(4) . . . . ?
Ti1 C25 Si2 C37 161.5(4) . . . . ?
C23 C25 Si2 C34 176.2(4) . . . . ?
C16 C25 Si2 C34 43.3(5) . . . . ?
Ti1 C25 Si2 C34 -82.7(5) . . . . ?
C39 C40 Si2 C25 -63.6(4) . . . . ?
C41 C40 Si2 C25 168.0(4) . . . . ?
C39 C40 Si2 C37 -177.6(4) . . . . ?
C41 C40 Si2 C37 54.1(5) . . . . ?
C39 C40 Si2 C34 63.8(4) . . . . ?
C41 C40 Si2 C34 -64.6(5) . . . . ?
C56 C37 Si2 C25 50.5(4) . . . . ?
C38 C37 Si2 C25 -73.0(4) . . . . ?
C56 C37 Si2 C40 168.1(4) . . . . ?
C38 C37 Si2 C40 44.6(5) . . . . ?
C56 C37 Si2 C34 -68.9(4) . . . . ?
C38 C37 Si2 C34 167.6(4) . . . . ?
C60A C59A Si1 C2 89.1(9) . . . . ?
C58A C59A Si1 C2 -4.1(12) . . . . ?
C60A C59A Si1 C54 -41.2(11) . . . . ?
C58A C59A Si1 C54 -134.4(9) . . . . ?
C60A C59A Si1 C51 -157.4(8) . . . . ?
C58A C59A Si1 C51 109.5(10) . . . . ?
C60A C59A Si1 C59B 20.0(17) . . . . ?
C58A C59A Si1 C59B -73(2) . . . . ?
C3 C2 Si1 C59A 86.0(6) . . . . ?
C6 C2 Si1 C59A -63.3(6) . . . . ?
Ti1 C2 Si1 C59A -175.7(5) . . . . ?
C3 C2 Si1 C54 -142.0(4) . . . . ?
C6 C2 Si1 C54 68.6(5) . . . . ?
Ti1 C2 Si1 C54 -43.7(5) . . . . ?
C3 C2 Si1 C51 -24.3(5) . . . . ?
C6 C2 Si1 C51 -173.6(5) . . . . ?
Ti1 C2 Si1 C51 74.0(5) . . . . ?
C3 C2 Si1 C59B 107.8(7) . . . . ?
C6 C2 Si1 C59B -41.5(7) . . . . ?
Ti1 C2 Si1 C59B -153.9(7) . . . . ?

_refine_diff_density_max         0.561
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.084

_shelxl_version_number           2013-3


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

data_4_Cu
_database_code_depnum_ccdc_archive 'CCDC 1577131'
_audit_update_record             
;
2017-10-23 deposited with the CCDC.
2017-10-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        4_Cu
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C59 H106 N2 Si4 Ti2'
_chemical_formula_sum            'C59 H106 N2 Si4 Ti2'
_chemical_formula_weight         1051.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   20.8365(8)
_cell_length_b                   13.6281(8)
_cell_length_c                   22.1659(12)
_cell_angle_alpha                90
_cell_angle_beta                 101.286(4)
_cell_angle_gamma                90
_cell_volume                     6172.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4395
_cell_measurement_theta_min      3.8720
_cell_measurement_theta_max      70.5040

_exptl_crystal_description       Plate
_exptl_crystal_colour            'metallic intense green'
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_F_000             2296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    3.201
_shelx_estimated_absorpt_T_min   0.567
_shelx_estimated_absorpt_T_max   0.784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.94338
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.44a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.881
_oxdiff_exptl_absorpt_empirical_full_max 1.194
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_reflns_number            19255
_diffrn_reflns_av_unetI/netI     0.0731
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.828
_diffrn_reflns_theta_max         68.244
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             11249
_reflns_number_gt                7962
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.44a (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.44a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.44a (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0736P)²+2.7974P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11249
_refine_ls_number_parameters     610
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0590
_refine_ls_wR_factor_ref         0.1644
_refine_ls_wR_factor_gt          0.1442
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.66526(17) -0.0656(3) 0.89408(16) 0.0279(7) Uani 1 1 d . . . . .
C2 C 0.83536(16) 0.0814(3) 0.94579(16) 0.0259(7) Uani 1 1 d . . . . .
C3 C 0.79807(17) 0.0493(3) 0.88634(16) 0.0273(7) Uani 1 1 d . . . . .
C4 C 0.75709(17) 0.1313(3) 0.86516(15) 0.0275(7) Uani 1 1 d . . . . .
H4 H 0.7297 0.1351 0.8255 0.033 Uiso 1 1 calc R U . . .
C5 C 0.76190(16) 0.2057(2) 0.90968(15) 0.0261(7) Uani 1 1 d . . . . .
H5 H 0.7356 0.2631 0.9073 0.031 Uiso 1 1 calc R U . . .
C6 C 0.81462(15) 0.1783(2) 0.95998(15) 0.0243(7) Uani 1 1 d . . . . .
C7 C 0.85714(17) 0.2144(3) 1.01518(16) 0.0289(7) Uani 1 1 d . . . . .
C8 C 0.90311(16) 0.1359(3) 1.03232(17) 0.0317(8) Uani 1 1 d . . . . .
H8 H 0.9391 0.1391 1.0660 0.038 Uiso 1 1 calc R U . . .
C9 C 0.88871(17) 0.0536(3) 0.99358(17) 0.0314(8) Uani 1 1 d . . . . .
H9 H 0.9102 -0.0082 0.9983 0.038 Uiso 1 1 calc R U . . .
C10 C 0.73951(17) 0.2038(3) 1.08286(16) 0.0277(7) Uani 1 1 d . . . . .
H10 H 0.7543 0.2695 1.0813 0.033 Uiso 1 1 calc R U . . .
C11 C 0.76018(18) 0.1364(3) 1.13052(15) 0.0301(7) Uani 1 1 d . . . . .
H11 H 0.7888 0.1519 1.1682 0.036 Uiso 1 1 calc R U . . .
C12 C 0.73255(17) 0.0409(3) 1.11527(16) 0.0276(7) Uani 1 1 d . . . . .
C13 C 0.68821(16) 0.0560(2) 1.05693(15) 0.0250(7) Uani 1 1 d . . . . .
C14 C 0.69220(16) 0.1557(2) 1.03701(15) 0.0248(7) Uani 1 1 d . . . . .
C15 C 0.64245(16) 0.1734(2) 0.98125(16) 0.0262(7) Uani 1 1 d . . . . .
C18 C 0.60997(16) 0.0792(3) 0.97067(16) 0.0273(7) Uani 1 1 d . . . . .
H18 H 0.5731 0.0672 0.9389 0.033 Uiso 1 1 calc R U . . .
C19 C 0.63907(16) 0.0083(2) 1.01241(16) 0.0263(7) Uani 1 1 d . . . . .
H19 H 0.6283 -0.0595 1.0115 0.032 Uiso 1 1 calc R U . . .
C20 C 0.70278(19) -0.2118(3) 0.95928(18) 0.0369(8) Uani 1 1 d . . . . .
H20A H 0.6927 -0.2821 0.9576 0.055 Uiso 1 1 calc R U . . .
H20B H 0.6926 -0.1838 0.9971 0.055 Uiso 1 1 calc R U . . .
H20C H 0.7493 -0.2023 0.9590 0.055 Uiso 1 1 calc R U . . .
C21 C 0.59753(19) 0.0342(3) 0.81030(18) 0.0384(9) Uani 1 1 d . . . . .
H21A H 0.5632 0.0211 0.7742 0.058 Uiso 1 1 calc R U . . .
H21B H 0.6350 0.0651 0.7973 0.058 Uiso 1 1 calc R U . . .
H21C H 0.5804 0.0783 0.8383 0.058 Uiso 1 1 calc R U . . .
C22 C 0.58873(19) -0.1469(3) 0.82278(18) 0.0351(8) Uani 1 1 d . . . . .
C23 C 0.5356(2) -0.1566(3) 0.7669(2) 0.0541(12) Uani 1 1 d . . . . .
H23A H 0.5264 -0.0922 0.7475 0.081 Uiso 1 1 calc R U . . .
H23B H 0.4960 -0.1822 0.7789 0.081 Uiso 1 1 calc R U . . .
H23C H 0.5498 -0.2019 0.7377 0.081 Uiso 1 1 calc R U . . .
C24 C 0.6058(2) -0.3208(3) 0.8679(2) 0.0455(10) Uani 1 1 d . . . . .
H24A H 0.6361 -0.3475 0.9036 0.068 Uiso 1 1 calc R U . . .
H24B H 0.6132 -0.3534 0.8304 0.068 Uiso 1 1 calc R U . . .
H24C H 0.5607 -0.3322 0.8726 0.068 Uiso 1 1 calc R U . . .
C25 C 0.61726(19) -0.2138(3) 0.86335(18) 0.0340(8) Uani 1 1 d . . . . .
C26 C 0.7264(2) -0.1862(3) 1.1338(2) 0.0461(10) Uani 1 1 d . . . . .
H26 H 0.6945 -0.1778 1.0941 0.055 Uiso 1 1 calc R U . . .
C27 C 0.7889(3) -0.2263(3) 1.1169(3) 0.0651(14) Uani 1 1 d . . . . .
H27A H 0.8078 -0.1767 1.0936 0.098 Uiso 1 1 calc R U . . .
H27B H 0.7786 -0.2855 1.0918 0.098 Uiso 1 1 calc R U . . .
H27C H 0.8203 -0.2425 1.1545 0.098 Uiso 1 1 calc R U . . .
C28 C 0.6972(3) -0.2648(3) 1.1702(3) 0.0706(16) Uani 1 1 d . . . . .
H28A H 0.6568 -0.2397 1.1810 0.106 Uiso 1 1 calc R U . . .
H28B H 0.7287 -0.2808 1.2078 0.106 Uiso 1 1 calc R U . . .
H28C H 0.6873 -0.3239 1.1449 0.106 Uiso 1 1 calc R U . . .
C29 C 0.6615(3) 0.0574(4) 1.2406(2) 0.0549(12) Uani 1 1 d . . . . .
H29A H 0.7023 0.0635 1.2710 0.082 Uiso 1 1 calc R U . . .
H29B H 0.6242 0.0610 1.2615 0.082 Uiso 1 1 calc R U . . .
H29C H 0.6585 0.1109 1.2106 0.082 Uiso 1 1 calc R U . . .
C30 C 0.6605(2) -0.0415(3) 1.20728(19) 0.0433(10) Uani 1 1 d . . . . .
H30 H 0.6607 -0.0941 1.2388 0.052 Uiso 1 1 calc R U . . .
C31 C 0.5965(2) -0.0512(4) 1.1605(2) 0.0571(13) Uani 1 1 d . . . . .
H31A H 0.5956 -0.1144 1.1393 0.086 Uiso 1 1 calc R U . . .
H31B H 0.5932 0.0022 1.1304 0.086 Uiso 1 1 calc R U . . .
H31C H 0.5595 -0.0476 1.1818 0.086 Uiso 1 1 calc R U . . .
C32 C 0.8763(3) -0.0406(5) 1.2192(3) 0.0796(19) Uani 1 1 d . . . . .
H32A H 0.8762 0.0092 1.1873 0.119 Uiso 1 1 calc R U . . .
H32B H 0.8863 -0.1049 1.2035 0.119 Uiso 1 1 calc R U . . .
H32C H 0.9094 -0.0239 1.2556 0.119 Uiso 1 1 calc R U . . .
C33 C 0.8096(2) -0.0440(4) 1.2365(2) 0.0520(12) Uani 1 1 d . . . . .
H33 H 0.8037 0.0214 1.2551 0.062 Uiso 1 1 calc R U . . .
C34 C 0.8089(3) -0.1197(5) 1.2880(2) 0.083(2) Uani 1 1 d . . . . .
H34A H 0.7657 -0.1196 1.2994 0.124 Uiso 1 1 calc R U . . .
H34B H 0.8424 -0.1025 1.3239 0.124 Uiso 1 1 calc R U . . .
H34C H 0.8180 -0.1851 1.2733 0.124 Uiso 1 1 calc R U . . .
C35 C 0.9829(3) 0.4340(4) 1.1291(2) 0.0619(14) Uani 1 1 d . . . . .
H35A H 0.9991 0.4605 1.0938 0.093 Uiso 1 1 calc R U . . .
H35B H 1.0197 0.4241 1.1636 0.093 Uiso 1 1 calc R U . . .
H35C H 0.9518 0.4803 1.1413 0.093 Uiso 1 1 calc R U . . .
C36 C 0.9486(2) 0.3354(3) 1.11136(19) 0.0442(10) Uani 1 1 d . . . . .
H36 H 0.9837 0.2898 1.1037 0.053 Uiso 1 1 calc R U . . .
C37 C 0.9233(3) 0.2915(4) 1.1660(2) 0.0580(13) Uani 1 1 d . . . . .
H37A H 0.9020 0.2285 1.1539 0.087 Uiso 1 1 calc R U . . .
H37B H 0.8917 0.3366 1.1785 0.087 Uiso 1 1 calc R U . . .
H37C H 0.9601 0.2814 1.2004 0.087 Uiso 1 1 calc R U . . .
C38 C 0.9969(2) 0.3188(4) 0.9770(3) 0.0602(13) Uani 1 1 d . . . . .
H38A H 1.0240 0.3236 1.0184 0.090 Uiso 1 1 calc R U . . .
H38B H 1.0212 0.3446 0.9469 0.090 Uiso 1 1 calc R U . . .
H38C H 0.9855 0.2500 0.9676 0.090 Uiso 1 1 calc R U . . .
C39 C 0.93499(19) 0.3778(3) 0.97438(19) 0.0387(9) Uani 1 1 d . . . . .
H39 H 0.9481 0.4480 0.9815 0.046 Uiso 1 1 calc R U . . .
C40 C 0.8927(2) 0.3707(3) 0.90952(18) 0.0469(11) Uani 1 1 d . . . . .
H40A H 0.8528 0.4095 0.9076 0.070 Uiso 1 1 calc R U . . .
H40B H 0.8810 0.3020 0.9001 0.070 Uiso 1 1 calc R U . . .
H40C H 0.9173 0.3960 0.8795 0.070 Uiso 1 1 calc R U . . .
C41 C 0.8021(2) 0.4596(4) 1.0976(2) 0.0562(12) Uani 1 1 d . . . . .
H41A H 0.7931 0.3979 1.1170 0.084 Uiso 1 1 calc R U . . .
H41B H 0.7629 0.5010 1.0911 0.084 Uiso 1 1 calc R U . . .
H41C H 0.8382 0.4939 1.1243 0.084 Uiso 1 1 calc R U . . .
C42 C 0.82102(19) 0.4379(3) 1.0355(2) 0.0395(9) Uani 1 1 d . . . . .
H42 H 0.7808 0.4111 1.0084 0.047 Uiso 1 1 calc R U . . .
C43 C 0.8347(3) 0.5369(3) 1.0072(3) 0.0569(13) Uani 1 1 d . . . . .
H43A H 0.8470 0.5257 0.9673 0.085 Uiso 1 1 calc R U . . .
H43B H 0.8705 0.5703 1.0348 0.085 Uiso 1 1 calc R U . . .
H43C H 0.7953 0.5777 1.0015 0.085 Uiso 1 1 calc R U . . .
C44 C 0.6652(2) 0.4494(3) 0.9350(2) 0.0496(11) Uani 1 1 d . . . . .
H44A H 0.6890 0.3997 0.9162 0.074 Uiso 1 1 calc R U . . .
H44B H 0.6948 0.5034 0.9508 0.074 Uiso 1 1 calc R U . . .
H44C H 0.6287 0.4745 0.9041 0.074 Uiso 1 1 calc R U . . .
C45 C 0.63853(19) 0.4031(3) 0.9881(2) 0.0389(9) Uani 1 1 d . . . . .
H45 H 0.6775 0.3847 1.0202 0.047 Uiso 1 1 calc R U . . .
C46 C 0.6017(2) 0.4826(3) 1.0170(3) 0.0574(13) Uani 1 1 d . . . . .
H46A H 0.5844 0.4543 1.0512 0.086 Uiso 1 1 calc R U . . .
H46B H 0.5655 0.5079 0.9858 0.086 Uiso 1 1 calc R U . . .
H46C H 0.6318 0.5363 1.0323 0.086 Uiso 1 1 calc R U . . .
C47 C 0.5825(2) 0.2883(3) 0.83429(18) 0.0469(10) Uani 1 1 d . . . . .
H47A H 0.6160 0.2369 0.8416 0.070 Uiso 1 1 calc R U . . .
H47B H 0.6036 0.3526 0.8346 0.070 Uiso 1 1 calc R U . . .
H47C H 0.5537 0.2776 0.7942 0.070 Uiso 1 1 calc R U . . .
C48 C 0.54184(19) 0.2849(3) 0.88516(18) 0.0374(9) Uani 1 1 d . . . . .
H48 H 0.5181 0.2207 0.8800 0.045 Uiso 1 1 calc R U . . .
C49 C 0.4885(2) 0.3646(4) 0.8734(2) 0.0619(14) Uani 1 1 d . . . . .
H49A H 0.4624 0.3618 0.9056 0.093 Uiso 1 1 calc R U . . .
H49B H 0.4601 0.3536 0.8332 0.093 Uiso 1 1 calc R U . . .
H49C H 0.5091 0.4293 0.8738 0.093 Uiso 1 1 calc R U . . .
C50 C 0.5642(2) 0.2525(4) 1.08617(19) 0.0498(11) Uani 1 1 d . . . . .
H50A H 0.5987 0.3012 1.0993 0.075 Uiso 1 1 calc R U . . .
H50B H 0.5837 0.1868 1.0878 0.075 Uiso 1 1 calc R U . . .
H50C H 0.5327 0.2550 1.1136 0.075 Uiso 1 1 calc R U . . .
C51 C 0.52913(18) 0.2748(3) 1.02006(18) 0.0351(8) Uani 1 1 d . . . . .
H51 H 0.5070 0.3399 1.0205 0.042 Uiso 1 1 calc R U . . .
C52 C 0.4758(2) 0.1976(3) 1.0009(2) 0.0470(10) Uani 1 1 d . . . . .
H52A H 0.4527 0.2108 0.9588 0.071 Uiso 1 1 calc R U . . .
H52B H 0.4448 0.2002 1.0288 0.071 Uiso 1 1 calc R U . . .
H52C H 0.4958 0.1323 1.0028 0.071 Uiso 1 1 calc R U . . .
C53 C 0.8606(2) -0.1820(3) 0.9368(2) 0.0533(12) Uani 1 1 d . . . . .
H53A H 0.8417 -0.1329 0.9605 0.080 Uiso 1 1 calc R U . . .
H53B H 0.9077 -0.1699 0.9411 0.080 Uiso 1 1 calc R U . . .
H53C H 0.8537 -0.2477 0.9523 0.080 Uiso 1 1 calc R U . . .
C54 C 0.8280(2) -0.1751(3) 0.8697(2) 0.0452(10) Uani 1 1 d . . . . .
H54 H 0.7814 -0.1949 0.8677 0.054 Uiso 1 1 calc R U . . .
C55 C 0.8570(3) -0.2525(4) 0.8317(3) 0.0745(18) Uani 1 1 d . . . . .
H55A H 0.8354 -0.2476 0.7884 0.112 Uiso 1 1 calc R U . . .
H55B H 0.8501 -0.3182 0.8471 0.112 Uiso 1 1 calc R U . . .
H55C H 0.9040 -0.2407 0.8354 0.112 Uiso 1 1 calc R U . . .
C56 C 0.7704(5) 0.0285(6) 0.7141(3) 0.128(4) Uani 1 1 d . . . . .
H56A H 0.7904 0.0870 0.7356 0.192 Uiso 1 1 calc R U . . .
H56B H 0.7274 0.0455 0.6895 0.192 Uiso 1 1 calc R U . . .
H56C H 0.7985 0.0033 0.6870 0.192 Uiso 1 1 calc R U . . .
C57 C 0.7623(6) -0.0485(5) 0.7601(3) 0.129(4) Uani 1 1 d . . . . .
H57 H 0.7252 -0.0171 0.7756 0.155 Uiso 1 1 calc R U . . .
C59A C 0.9311(5) 0.1068(7) 0.8397(5) 0.0571(11) Uani 0.541(5) 1 d D . P A 1
H59A H 0.9034 0.1601 0.8195 0.086 Uiso 0.541(5) 1 calc R U P A 1
H59B H 0.9754 0.1142 0.8318 0.086 Uiso 0.541(5) 1 calc R U P A 1
H59C H 0.9324 0.1094 0.8842 0.086 Uiso 0.541(5) 1 calc R U P A 1
C60A C 0.8994(4) -0.0038(7) 0.8114(5) 0.0571(11) Uani 0.541(5) 1 d D . P A 1
H60A H 0.9006 -0.0158 0.7671 0.069 Uiso 0.541(5) 1 calc R U P A 1
C61A C 0.9615(4) -0.0383(7) 0.8578(4) 0.0571(11) Uani 0.541(5) 1 d D . P A 1
H61A H 0.9638 -0.1101 0.8578 0.086 Uiso 0.541(5) 1 calc R U P A 1
H61B H 0.9592 -0.0152 0.8992 0.086 Uiso 0.541(5) 1 calc R U P A 1
H61C H 1.0007 -0.0112 0.8457 0.086 Uiso 0.541(5) 1 calc R U P A 1
C59B C 0.9015(5) 0.1065(8) 0.8001(6) 0.0571(11) Uani 0.459(5) 1 d . . P A 2
H59D H 0.8777 0.1526 0.8216 0.086 Uiso 0.459(5) 1 calc R U P A 2
H59E H 0.8735 0.0872 0.7610 0.086 Uiso 0.459(5) 1 calc R U P A 2
H59F H 0.9412 0.1379 0.7920 0.086 Uiso 0.459(5) 1 calc R U P A 2
C60B C 0.9253(6) -0.0098(9) 0.8512(6) 0.0571(11) Uani 0.459(5) 1 d . . P A 2
H60B H 0.9485 0.0004 0.8946 0.069 Uiso 0.459(5) 1 calc R U P A 2
C61B C 0.9614(5) -0.0634(8) 0.8085(5) 0.0571(11) Uani 0.459(5) 1 d . . P A 2
H61D H 0.9778 -0.1260 0.8272 0.086 Uiso 0.459(5) 1 calc R U P A 2
H61E H 0.9982 -0.0233 0.8015 0.086 Uiso 0.459(5) 1 calc R U P A 2
H61F H 0.9316 -0.0758 0.7693 0.086 Uiso 0.459(5) 1 calc R U P A 2
C58 C 0.7302(4) -0.1345(7) 0.7380(3) 0.125(3) Uani 1 1 d . . . . .
H58A H 0.7255 -0.1768 0.7726 0.187 Uiso 1 1 calc R U . . .
H58B H 0.7557 -0.1688 0.7117 0.187 Uiso 1 1 calc R U . . .
H58C H 0.6868 -0.1185 0.7140 0.187 Uiso 1 1 calc R U . . .
N1 N 0.66378(14) -0.1632(2) 0.90632(14) 0.0294(6) Uani 1 1 d . . . . .
N2 N 0.61796(15) -0.0571(2) 0.84157(13) 0.0304(6) Uani 1 1 d . . . . .
Si1 Si 0.82480(6) -0.04628(8) 0.83568(6) 0.0447(3) Uani 1 1 d . . . . .
Si2 Si 0.88733(5) 0.34196(7) 1.03599(5) 0.0305(2) Uani 1 1 d . . . . .
Si3 Si 0.73531(5) -0.06103(8) 1.17172(5) 0.0332(2) Uani 1 1 d . . . . .
Si4 Si 0.59008(5) 0.28565(7) 0.96662(5) 0.0285(2) Uani 1 1 d . . . . .
Ti1 Ti 0.71472(3) 0.06678(4) 0.94763(3) 0.02217(14) Uani 1 1 d . . . . .
Ti2 Ti 0.80069(3) 0.08048(4) 1.04585(3) 0.02444(15) Uani 1 1 d . . . . .
H2 H 0.840(2) -0.023(3) 1.0813(19) 0.045(12) Uiso 1 1 d . . . . .
H1 H 0.768(2) -0.020(4) 0.998(2) 0.060(15) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.359(4) . ?
C1 N2 1.375(4) . ?
C1 Ti1 2.291(4) . ?
C2 C9 1.428(5) . ?
C2 C6 1.443(5) . ?
C2 C3 1.460(5) . ?
C2 Ti2 2.463(3) . ?
C2 Ti1 2.530(3) . ?
C3 C4 1.429(5) . ?
C3 Si1 1.874(4) . ?
C3 Ti1 2.417(3) . ?
C4 C5 1.404(5) . ?
C4 Ti1 2.351(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.453(4) . ?
C5 Ti1 2.363(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.449(5) . ?
C6 Ti2 2.387(3) . ?
C6 Ti1 2.548(3) . ?
C7 C8 1.436(5) . ?
C7 Si2 1.876(4) . ?
C7 Ti2 2.342(3) . ?
C8 C9 1.409(5) . ?
C8 Ti2 2.338(3) . ?
C8 H8 0.9500 . ?
C9 Ti2 2.382(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.403(5) . ?
C10 C14 1.429(5) . ?
C10 Ti2 2.352(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.436(5) . ?
C11 Ti2 2.331(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.449(5) . ?
C12 Si3 1.863(3) . ?
C12 Ti2 2.351(4) . ?
C13 C19 1.432(5) . ?
C13 C14 1.436(5) . ?
C13 Ti2 2.427(3) . ?
C13 Ti1 2.592(3) . ?
C14 C15 1.469(5) . ?
C14 Ti1 2.445(3) . ?
C14 Ti2 2.455(3) . ?
C15 C18 1.449(5) . ?
C15 Si4 1.870(3) . ?
C15 Ti1 2.318(3) . ?
C18 C19 1.392(5) . ?
C18 Ti1 2.343(3) . ?
C18 H18 0.9500 . ?
C19 Ti1 2.463(3) . ?
C19 H19 0.9500 . ?
C20 N1 1.451(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 N2 1.447(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C25 1.336(5) . ?
C22 N2 1.395(5) . ?
C22 C23 1.497(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.484(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 N1 1.401(5) . ?
C26 C27 1.523(7) . ?
C26 C28 1.536(6) . ?
C26 Si3 1.895(4) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.535(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.526(6) . ?
C30 Si3 1.899(4) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.511(8) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.540(7) . ?
C33 Si3 1.909(4) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.537(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.534(6) . ?
C36 Si2 1.895(4) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.510(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.535(5) . ?
C39 Si2 1.903(4) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.533(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.538(6) . ?
C42 Si2 1.900(4) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.532(6) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.537(6) . ?
C45 Si4 1.903(4) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.538(6) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.539(5) . ?
C48 Si4 1.887(4) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.535(5) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.529(5) . ?
C51 Si4 1.904(4) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.513(6) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.545(6) . ?
C54 Si1 1.907(4) . ?
C54 H54 1.0000 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.496(9) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.390(10) . ?
C57 Si1 1.910(8) . ?
C57 H57 1.0000 . ?
C59A C60A 1.715(12) . ?
C59A H59A 0.9800 . ?
C59A H59B 0.9800 . ?
C59A H59C 0.9800 . ?
C60A C61A 1.560(12) . ?
C60A Si1 1.835(9) . ?
C60A H60A 1.0000 . ?
C61A H61A 0.9800 . ?
C61A H61B 0.9800 . ?
C61A H61C 0.9800 . ?
C59B C60B 1.954(18) . ?
C59B H59D 0.9800 . ?
C59B H59E 0.9800 . ?
C59B H59F 0.9800 . ?
C60B C61B 1.507(15) . ?
C60B Si1 2.113(12) . ?
C60B H60B 1.0000 . ?
C61B H61D 0.9800 . ?
C61B H61E 0.9800 . ?
C61B H61F 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
Ti1 Ti2 2.5413(8) . ?
Ti1 H1 1.84(5) . ?
Ti2 H2 1.74(4) . ?
Ti2 H1 1.79(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 102.2(3) . . ?
N1 C1 Ti1 133.9(3) . . ?
N2 C1 Ti1 123.2(2) . . ?
C9 C2 C6 107.7(3) . . ?
C9 C2 C3 142.1(3) . . ?
C6 C2 C3 110.0(3) . . ?
C9 C2 Ti2 69.7(2) . . ?
C6 C2 Ti2 69.84(18) . . ?
C3 C2 Ti2 127.8(2) . . ?
C9 C2 Ti1 126.8(2) . . ?
C6 C2 Ti1 74.20(18) . . ?
C3 C2 Ti1 68.65(18) . . ?
Ti2 C2 Ti1 61.17(8) . . ?
C4 C3 C2 103.9(3) . . ?
C4 C3 Si1 125.1(3) . . ?
C2 C3 Si1 125.5(3) . . ?
C4 C3 Ti1 70.04(19) . . ?
C2 C3 Ti1 77.12(19) . . ?
Si1 C3 Ti1 137.36(17) . . ?
C5 C4 C3 112.2(3) . . ?
C5 C4 Ti1 73.12(19) . . ?
C3 C4 Ti1 75.11(19) . . ?
C5 C4 H4 123.9 . . ?
C3 C4 H4 123.9 . . ?
Ti1 C4 H4 119.4 . . ?
C4 C5 C6 107.0(3) . . ?
C4 C5 Ti1 72.21(19) . . ?
C6 C5 Ti1 79.95(19) . . ?
C4 C5 H5 126.5 . . ?
C6 C5 H5 126.5 . . ?
Ti1 C5 H5 113.8 . . ?
C2 C6 C7 109.6(3) . . ?
C2 C6 C5 106.4(3) . . ?
C7 C6 C5 143.8(3) . . ?
C2 C6 Ti2 75.60(19) . . ?
C7 C6 Ti2 70.48(19) . . ?
C5 C6 Ti2 124.3(2) . . ?
C2 C6 Ti1 72.80(18) . . ?
C7 C6 Ti1 130.1(2) . . ?
C5 C6 Ti1 65.90(17) . . ?
Ti2 C6 Ti1 61.88(8) . . ?
C8 C7 C6 103.7(3) . . ?
C8 C7 Si2 116.8(2) . . ?
C6 C7 Si2 130.0(3) . . ?
C8 C7 Ti2 72.0(2) . . ?
C6 C7 Ti2 73.86(19) . . ?
Si2 C7 Ti2 144.48(19) . . ?
C9 C8 C7 112.3(3) . . ?
C9 C8 Ti2 74.3(2) . . ?
C7 C8 Ti2 72.31(19) . . ?
C9 C8 H8 123.8 . . ?
C7 C8 H8 123.8 . . ?
Ti2 C8 H8 121.0 . . ?
C8 C9 C2 106.4(3) . . ?
C8 C9 Ti2 70.9(2) . . ?
C2 C9 Ti2 76.0(2) . . ?
C8 C9 H9 126.8 . . ?
C2 C9 H9 126.8 . . ?
Ti2 C9 H9 118.3 . . ?
C11 C10 C14 107.6(3) . . ?
C11 C10 Ti2 71.8(2) . . ?
C14 C10 Ti2 76.68(19) . . ?
C11 C10 H10 126.2 . . ?
C14 C10 H10 126.2 . . ?
Ti2 C10 H10 117.4 . . ?
C10 C11 C12 111.5(3) . . ?
C10 C11 Ti2 73.4(2) . . ?
C12 C11 Ti2 72.9(2) . . ?
C10 C11 H11 124.3 . . ?
C12 C11 H11 124.3 . . ?
Ti2 C11 H11 121.0 . . ?
C11 C12 C13 103.8(3) . . ?
C11 C12 Si3 124.0(3) . . ?
C13 C12 Si3 129.5(3) . . ?
C11 C12 Ti2 71.4(2) . . ?
C13 C12 Ti2 75.21(19) . . ?
Si3 C12 Ti2 131.85(18) . . ?
C19 C13 C14 107.1(3) . . ?
C19 C13 C12 142.7(3) . . ?
C14 C13 C12 110.1(3) . . ?
C19 C13 Ti2 124.6(2) . . ?
C14 C13 Ti2 73.97(19) . . ?
C12 C13 Ti2 69.52(19) . . ?
C19 C13 Ti1 68.66(18) . . ?
C14 C13 Ti1 67.87(18) . . ?
C12 C13 Ti1 128.8(2) . . ?
Ti2 C13 Ti1 60.73(8) . . ?
C10 C14 C13 106.8(3) . . ?
C10 C14 C15 142.9(3) . . ?
C13 C14 C15 109.9(3) . . ?
C10 C14 Ti1 126.1(2) . . ?
C13 C14 Ti1 79.17(19) . . ?
C15 C14 Ti1 67.40(18) . . ?
C10 C14 Ti2 68.81(19) . . ?
C13 C14 Ti2 71.83(18) . . ?
C15 C14 Ti2 128.5(2) . . ?
Ti1 C14 Ti2 62.48(8) . . ?
C18 C15 C14 102.7(3) . . ?
C18 C15 Si4 117.3(2) . . ?
C14 C15 Si4 124.9(3) . . ?
C18 C15 Ti1 72.81(19) . . ?
C14 C15 Ti1 76.79(18) . . ?
Si4 C15 Ti1 148.30(19) . . ?
C19 C18 C15 112.3(3) . . ?
C19 C18 Ti1 77.97(19) . . ?
C15 C18 Ti1 70.97(18) . . ?
C19 C18 H18 123.9 . . ?
C15 C18 H18 123.9 . . ?
Ti1 C18 H18 118.7 . . ?
C18 C19 C13 107.6(3) . . ?
C18 C19 Ti1 68.47(19) . . ?
C13 C19 Ti1 78.56(19) . . ?
C18 C19 H19 126.2 . . ?
C13 C19 H19 126.2 . . ?
Ti1 C19 H19 118.6 . . ?
N1 C20 H20A 109.5 . . ?
N1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C25 C22 N2 106.7(3) . . ?
C25 C22 C23 131.0(4) . . ?
N2 C22 C23 122.3(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 N1 106.2(3) . . ?
C22 C25 C24 131.3(4) . . ?
N1 C25 C24 122.5(3) . . ?
C27 C26 C28 108.9(4) . . ?
C27 C26 Si3 114.7(3) . . ?
C28 C26 Si3 114.1(3) . . ?
C27 C26 H26 106.1 . . ?
C28 C26 H26 106.1 . . ?
Si3 C26 H26 106.1 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C29 109.3(4) . . ?
C31 C30 Si3 112.7(3) . . ?
C29 C30 Si3 112.8(3) . . ?
C31 C30 H30 107.2 . . ?
C29 C30 H30 107.2 . . ?
Si3 C30 H30 107.2 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C32 C33 C34 110.6(4) . . ?
C32 C33 Si3 117.6(4) . . ?
C34 C33 Si3 110.6(4) . . ?
C32 C33 H33 105.7 . . ?
C34 C33 H33 105.7 . . ?
Si3 C33 H33 105.7 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C35 110.7(4) . . ?
C37 C36 Si2 116.0(3) . . ?
C35 C36 Si2 112.6(3) . . ?
C37 C36 H36 105.5 . . ?
C35 C36 H36 105.5 . . ?
Si2 C36 H36 105.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C38 C39 C40 109.4(4) . . ?
C38 C39 Si2 113.4(3) . . ?
C40 C39 Si2 111.8(3) . . ?
C38 C39 H39 107.3 . . ?
C40 C39 H39 107.3 . . ?
Si2 C39 H39 107.3 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C41 C42 C43 107.3(4) . . ?
C41 C42 Si2 116.3(3) . . ?
C43 C42 Si2 114.4(3) . . ?
C41 C42 H42 106.0 . . ?
C43 C42 H42 106.0 . . ?
Si2 C42 H42 106.0 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C44 C45 C46 108.3(4) . . ?
C44 C45 Si4 114.1(3) . . ?
C46 C45 Si4 114.4(3) . . ?
C44 C45 H45 106.5 . . ?
C46 C45 H45 106.5 . . ?
Si4 C45 H45 106.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C47 C48 C49 109.7(4) . . ?
C47 C48 Si4 115.8(3) . . ?
C49 C48 Si4 113.0(3) . . ?
C47 C48 H48 105.9 . . ?
C49 C48 H48 105.9 . . ?
Si4 C48 H48 105.9 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C50 108.2(4) . . ?
C52 C51 Si4 114.6(3) . . ?
C50 C51 Si4 111.0(3) . . ?
C52 C51 H51 107.6 . . ?
C50 C51 H51 107.6 . . ?
Si4 C51 H51 107.6 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C53 C54 C55 110.2(4) . . ?
C53 C54 Si1 114.8(3) . . ?
C55 C54 Si1 113.6(4) . . ?
C53 C54 H54 105.8 . . ?
C55 C54 H54 105.8 . . ?
Si1 C54 H54 105.8 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 H56A 109.5 . . ?
C57 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C57 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 C56 117.4(6) . . ?
C58 C57 Si1 121.4(5) . . ?
C56 C57 Si1 116.0(7) . . ?
C58 C57 H57 97.6 . . ?
C56 C57 H57 97.6 . . ?
Si1 C57 H57 97.6 . . ?
C60A C59A H59A 109.5 . . ?
C60A C59A H59B 109.5 . . ?
H59A C59A H59B 109.5 . . ?
C60A C59A H59C 109.5 . . ?
H59A C59A H59C 109.5 . . ?
H59B C59A H59C 109.5 . . ?
C61A C60A C59A 79.2(7) . . ?
C61A C60A Si1 110.7(7) . . ?
C59A C60A Si1 117.2(6) . . ?
C61A C60A H60A 114.9 . . ?
C59A C60A H60A 114.9 . . ?
Si1 C60A H60A 114.9 . . ?
C60A C61A H61A 109.5 . . ?
C60A C61A H61B 109.5 . . ?
H61A C61A H61B 109.5 . . ?
C60A C61A H61C 109.5 . . ?
H61A C61A H61C 109.5 . . ?
H61B C61A H61C 109.5 . . ?
C60B C59B H59D 109.5 . . ?
C60B C59B H59E 109.5 . . ?
H59D C59B H59E 109.5 . . ?
C60B C59B H59F 109.5 . . ?
H59D C59B H59F 109.5 . . ?
H59E C59B H59F 109.5 . . ?
C61B C60B C59B 97.6(9) . . ?
C61B C60B Si1 112.6(8) . . ?
C59B C60B Si1 88.0(6) . . ?
C61B C60B H60B 117.7 . . ?
C59B C60B H60B 117.7 . . ?
Si1 C60B H60B 117.7 . . ?
C60B C61B H61D 109.5 . . ?
C60B C61B H61E 109.5 . . ?
H61D C61B H61E 109.5 . . ?
C60B C61B H61F 109.5 . . ?
H61D C61B H61F 109.5 . . ?
H61E C61B H61F 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C1 N1 C25 112.7(3) . . ?
C1 N1 C20 125.3(3) . . ?
C25 N1 C20 121.9(3) . . ?
C1 N2 C22 112.2(3) . . ?
C1 N2 C21 125.0(3) . . ?
C22 N2 C21 122.8(3) . . ?
C60A Si1 C3 108.9(3) . . ?
C60A Si1 C54 116.1(3) . . ?
C3 Si1 C54 113.26(18) . . ?
C60A Si1 C57 102.7(5) . . ?
C3 Si1 C57 107.7(3) . . ?
C54 Si1 C57 107.3(2) . . ?
C3 Si1 C60B 98.1(3) . . ?
C54 Si1 C60B 101.3(4) . . ?
C57 Si1 C60B 129.1(5) . . ?
C7 Si2 C36 107.98(17) . . ?
C7 Si2 C42 115.33(16) . . ?
C36 Si2 C42 113.6(2) . . ?
C7 Si2 C39 104.98(17) . . ?
C36 Si2 C39 106.79(19) . . ?
C42 Si2 C39 107.48(19) . . ?
C12 Si3 C26 112.69(18) . . ?
C12 Si3 C30 104.73(17) . . ?
C26 Si3 C30 107.1(2) . . ?
C12 Si3 C33 109.19(19) . . ?
C26 Si3 C33 115.9(2) . . ?
C30 Si3 C33 106.4(2) . . ?
C15 Si4 C48 110.19(17) . . ?
C15 Si4 C45 112.42(16) . . ?
C48 Si4 C45 113.68(19) . . ?
C15 Si4 C51 105.46(17) . . ?
C48 Si4 C51 107.43(18) . . ?
C45 Si4 C51 107.15(18) . . ?
C1 Ti1 C15 113.94(12) . . ?
C1 Ti1 C18 79.98(12) . . ?
C15 Ti1 C18 36.23(12) . . ?
C1 Ti1 C4 95.24(12) . . ?
C15 Ti1 C4 112.44(13) . . ?
C18 Ti1 C4 130.55(12) . . ?
C1 Ti1 C5 128.55(12) . . ?
C15 Ti1 C5 87.35(12) . . ?
C18 Ti1 C5 119.34(12) . . ?
C4 Ti1 C5 34.67(12) . . ?
C1 Ti1 C3 86.05(12) . . ?
C15 Ti1 C3 145.67(12) . . ?
C18 Ti1 C3 158.77(12) . . ?
C4 Ti1 C3 34.85(12) . . ?
C5 Ti1 C3 58.94(12) . . ?
C1 Ti1 C14 132.22(12) . . ?
C15 Ti1 C14 35.81(11) . . ?
C18 Ti1 C14 56.83(11) . . ?
C4 Ti1 C14 127.26(12) . . ?
C5 Ti1 C14 92.89(12) . . ?
C3 Ti1 C14 141.01(12) . . ?
C1 Ti1 C19 76.86(12) . . ?
C15 Ti1 C19 59.04(12) . . ?
C18 Ti1 C19 33.56(12) . . ?
C4 Ti1 C19 162.73(12) . . ?
C5 Ti1 C19 145.61(12) . . ?
C3 Ti1 C19 155.21(12) . . ?
C14 Ti1 C19 56.08(11) . . ?
C1 Ti1 C2 113.68(12) . . ?
C15 Ti1 C2 131.73(12) . . ?
C18 Ti1 C2 165.63(12) . . ?
C4 Ti1 C2 55.42(11) . . ?
C5 Ti1 C2 56.43(11) . . ?
C3 Ti1 C2 34.23(11) . . ?
C14 Ti1 C2 108.83(11) . . ?
C19 Ti1 C2 141.82(11) . . ?
C1 Ti1 Ti2 132.22(9) . . ?
C15 Ti1 Ti2 94.12(9) . . ?
C18 Ti1 Ti2 109.79(9) . . ?
C4 Ti1 Ti2 109.25(9) . . ?
C5 Ti1 Ti2 88.48(8) . . ?
C3 Ti1 Ti2 91.44(9) . . ?
C14 Ti1 Ti2 58.95(8) . . ?
C19 Ti1 Ti2 87.05(8) . . ?
C2 Ti1 Ti2 58.12(8) . . ?
C1 Ti1 C6 143.19(12) . . ?
C15 Ti1 C6 99.20(12) . . ?
C18 Ti1 C6 135.21(12) . . ?
C4 Ti1 C6 55.75(11) . . ?
C5 Ti1 C6 34.14(10) . . ?
C3 Ti1 C6 57.15(11) . . ?
C14 Ti1 C6 84.24(11) . . ?
C19 Ti1 C6 137.12(11) . . ?
C2 Ti1 C6 33.00(11) . . ?
Ti2 Ti1 C6 55.95(7) . . ?
C1 Ti1 C13 106.45(12) . . ?
C15 Ti1 C13 57.62(11) . . ?
C18 Ti1 C13 54.72(11) . . ?
C4 Ti1 C13 158.27(12) . . ?
C5 Ti1 C13 123.89(12) . . ?
C3 Ti1 C13 145.86(12) . . ?
C14 Ti1 C13 32.95(11) . . ?
C19 Ti1 C13 32.78(11) . . ?
C2 Ti1 C13 114.43(11) . . ?
Ti2 Ti1 C13 56.41(8) . . ?
C6 Ti1 C13 104.61(11) . . ?
C1 Ti1 H1 87.7(15) . . ?
C15 Ti1 H1 124.0(15) . . ?
C18 Ti1 H1 112.7(15) . . ?
C4 Ti1 H1 116.2(15) . . ?
C5 Ti1 H1 119.5(16) . . ?
C3 Ti1 H1 82.4(15) . . ?
C14 Ti1 H1 90.9(15) . . ?
C19 Ti1 H1 79.2(15) . . ?
C2 Ti1 H1 65.3(16) . . ?
Ti2 Ti1 H1 44.8(15) . . ?
C6 Ti1 H1 86.6(16) . . ?
C13 Ti1 H1 66.9(15) . . ?
C11 Ti2 C8 118.76(13) . . ?
C11 Ti2 C7 105.11(13) . . ?
C8 Ti2 C7 35.74(12) . . ?
C11 Ti2 C12 35.70(12) . . ?
C8 Ti2 C12 147.28(12) . . ?
C7 Ti2 C12 140.37(13) . . ?
C11 Ti2 C10 34.86(12) . . ?
C8 Ti2 C10 112.61(13) . . ?
C7 Ti2 C10 83.21(13) . . ?
C12 Ti2 C10 59.85(12) . . ?
C11 Ti2 C9 151.22(13) . . ?
C8 Ti2 C9 34.71(13) . . ?
C7 Ti2 C9 60.02(13) . . ?
C12 Ti2 C9 154.72(12) . . ?
C10 Ti2 C9 143.23(13) . . ?
C11 Ti2 C6 125.38(13) . . ?
C8 Ti2 C6 57.38(12) . . ?
C7 Ti2 C6 35.66(11) . . ?
C12 Ti2 C6 146.39(12) . . ?
C10 Ti2 C6 92.17(12) . . ?
C9 Ti2 C6 58.17(12) . . ?
C11 Ti2 C13 56.94(12) . . ?
C8 Ti2 C13 168.89(12) . . ?
C7 Ti2 C13 133.31(12) . . ?
C12 Ti2 C13 35.27(11) . . ?
C10 Ti2 C13 57.50(11) . . ?
C9 Ti2 C13 151.52(12) . . ?
C6 Ti2 C13 115.32(11) . . ?
C11 Ti2 C14 56.98(12) . . ?
C8 Ti2 C14 134.77(13) . . ?
C7 Ti2 C14 99.11(12) . . ?
C12 Ti2 C14 58.90(12) . . ?
C10 Ti2 C14 34.51(11) . . ?
C9 Ti2 C14 144.11(12) . . ?
C6 Ti2 C14 87.53(11) . . ?
C13 Ti2 C14 34.20(11) . . ?
C11 Ti2 C2 159.93(12) . . ?
C8 Ti2 C2 56.42(12) . . ?
C7 Ti2 C2 58.82(12) . . ?
C12 Ti2 C2 155.70(12) . . ?
C10 Ti2 C2 125.78(12) . . ?
C9 Ti2 C2 34.24(12) . . ?
C6 Ti2 C2 34.56(11) . . ?
C13 Ti2 C2 123.43(11) . . ?
C14 Ti2 C2 110.71(11) . . ?
C11 Ti2 Ti1 114.09(9) . . ?
C8 Ti2 Ti1 114.96(9) . . ?
C7 Ti2 Ti1 96.80(9) . . ?
C12 Ti2 Ti1 97.42(9) . . ?
C10 Ti2 Ti1 90.69(8) . . ?
C9 Ti2 Ti1 93.02(9) . . ?
C6 Ti2 Ti1 62.18(8) . . ?
C13 Ti2 Ti1 62.85(8) . . ?
C14 Ti2 Ti1 58.57(8) . . ?
C2 Ti2 Ti1 60.71(8) . . ?
C11 Ti2 H2 96.7(14) . . ?
C8 Ti2 H2 87.5(15) . . ?
C7 Ti2 H2 122.8(15) . . ?
C12 Ti2 H2 79.2(15) . . ?
C10 Ti2 H2 131.5(14) . . ?
C9 Ti2 H2 75.7(15) . . ?
C6 Ti2 H2 133.7(15) . . ?
C13 Ti2 H2 102.9(15) . . ?
C14 Ti2 H2 136.2(15) . . ?
C2 Ti2 H2 102.3(14) . . ?
Ti1 Ti2 H2 121.2(14) . . ?
C11 Ti2 H1 124.7(16) . . ?
C8 Ti2 H1 115.3(16) . . ?
C7 Ti2 H1 125.7(15) . . ?
C12 Ti2 H1 90.0(16) . . ?
C10 Ti2 H1 125.7(16) . . ?
C9 Ti2 H1 80.7(16) . . ?
C6 Ti2 H1 92.8(15) . . ?
C13 Ti2 H1 71.7(16) . . ?
C14 Ti2 H1 91.8(16) . . ?
C2 Ti2 H1 67.5(15) . . ?
Ti1 Ti2 H1 46.4(15) . . ?
H2 Ti2 H1 75(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
C9 C2 C3 C4 -171.7(4) . . . . ?
C6 C2 C3 C4 2.3(4) . . . . ?
Ti2 C2 C3 C4 81.8(3) . . . . ?
Ti1 C2 C3 C4 65.3(2) . . . . ?
C9 C2 C3 Si1 -16.8(7) . . . . ?
C6 C2 C3 Si1 157.1(3) . . . . ?
Ti2 C2 C3 Si1 -123.3(3) . . . . ?
Ti1 C2 C3 Si1 -139.8(3) . . . . ?
C9 C2 C3 Ti1 123.0(5) . . . . ?
C6 C2 C3 Ti1 -63.0(2) . . . . ?
Ti2 C2 C3 Ti1 16.5(2) . . . . ?
C2 C3 C4 C5 -6.1(4) . . . . ?
Si1 C3 C4 C5 -161.1(3) . . . . ?
Ti1 C3 C4 C5 64.3(3) . . . . ?
C2 C3 C4 Ti1 -70.5(2) . . . . ?
Si1 C3 C4 Ti1 134.5(3) . . . . ?
C3 C4 C5 C6 7.6(4) . . . . ?
Ti1 C4 C5 C6 73.1(2) . . . . ?
C3 C4 C5 Ti1 -65.6(2) . . . . ?
C9 C2 C6 C7 3.1(4) . . . . ?
C3 C2 C6 C7 -173.1(3) . . . . ?
Ti2 C2 C6 C7 62.8(2) . . . . ?
Ti1 C2 C6 C7 127.3(3) . . . . ?
C9 C2 C6 C5 178.2(3) . . . . ?
C3 C2 C6 C5 2.1(4) . . . . ?
Ti2 C2 C6 C5 -122.1(2) . . . . ?
Ti1 C2 C6 C5 -57.6(2) . . . . ?
C9 C2 C6 Ti2 -59.7(2) . . . . ?
C3 C2 C6 Ti2 124.2(3) . . . . ?
Ti1 C2 C6 Ti2 64.53(6) . . . . ?
C9 C2 C6 Ti1 -124.2(3) . . . . ?
C3 C2 C6 Ti1 59.6(2) . . . . ?
Ti2 C2 C6 Ti1 -64.53(6) . . . . ?
C4 C5 C6 C2 -5.7(4) . . . . ?
Ti1 C5 C6 C2 62.0(2) . . . . ?
C4 C5 C6 C7 166.5(4) . . . . ?
Ti1 C5 C6 C7 -125.8(5) . . . . ?
C4 C5 C6 Ti2 -89.2(3) . . . . ?
Ti1 C5 C6 Ti2 -21.5(2) . . . . ?
C4 C5 C6 Ti1 -67.7(2) . . . . ?
C2 C6 C7 C8 0.2(4) . . . . ?
C5 C6 C7 C8 -171.8(4) . . . . ?
Ti2 C6 C7 C8 66.3(2) . . . . ?
Ti1 C6 C7 C8 83.8(3) . . . . ?
C2 C6 C7 Si2 144.3(3) . . . . ?
C5 C6 C7 Si2 -27.8(7) . . . . ?
Ti2 C6 C7 Si2 -149.7(3) . . . . ?
Ti1 C6 C7 Si2 -132.1(3) . . . . ?
C2 C6 C7 Ti2 -66.1(2) . . . . ?
C5 C6 C7 Ti2 121.9(5) . . . . ?
Ti1 C6 C7 Ti2 17.6(2) . . . . ?
C6 C7 C8 C9 -3.6(4) . . . . ?
Si2 C7 C8 C9 -153.3(3) . . . . ?
Ti2 C7 C8 C9 64.1(3) . . . . ?
C6 C7 C8 Ti2 -67.6(2) . . . . ?
Si2 C7 C8 Ti2 142.6(2) . . . . ?
C7 C8 C9 C2 5.5(4) . . . . ?
Ti2 C8 C9 C2 68.4(2) . . . . ?
C7 C8 C9 Ti2 -62.9(3) . . . . ?
C6 C2 C9 C8 -5.1(4) . . . . ?
C3 C2 C9 C8 168.9(4) . . . . ?
Ti2 C2 C9 C8 -64.9(2) . . . . ?
Ti1 C2 C9 C8 -88.3(3) . . . . ?
C6 C2 C9 Ti2 59.8(2) . . . . ?
C3 C2 C9 Ti2 -126.2(5) . . . . ?
Ti1 C2 C9 Ti2 -23.4(2) . . . . ?
C14 C10 C11 C12 5.5(4) . . . . ?
Ti2 C10 C11 C12 -63.4(3) . . . . ?
C14 C10 C11 Ti2 69.0(2) . . . . ?
C10 C11 C12 C13 -5.2(4) . . . . ?
Ti2 C11 C12 C13 -68.9(2) . . . . ?
C10 C11 C12 Si3 -167.8(3) . . . . ?
Ti2 C11 C12 Si3 128.5(3) . . . . ?
C10 C11 C12 Ti2 63.7(3) . . . . ?
C11 C12 C13 C19 -173.3(4) . . . . ?
Si3 C12 C13 C19 -12.0(7) . . . . ?
Ti2 C12 C13 C19 120.6(5) . . . . ?
C11 C12 C13 C14 2.9(4) . . . . ?
Si3 C12 C13 C14 164.2(3) . . . . ?
Ti2 C12 C13 C14 -63.2(2) . . . . ?
C11 C12 C13 Ti2 66.1(2) . . . . ?
Si3 C12 C13 Ti2 -132.6(3) . . . . ?
C11 C12 C13 Ti1 80.2(3) . . . . ?
Si3 C12 C13 Ti1 -118.5(3) . . . . ?
Ti2 C12 C13 Ti1 14.0(2) . . . . ?
C11 C10 C14 C13 -3.4(4) . . . . ?
Ti2 C10 C14 C13 62.2(2) . . . . ?
C11 C10 C14 C15 167.8(4) . . . . ?
Ti2 C10 C14 C15 -126.5(5) . . . . ?
C11 C10 C14 Ti1 -92.1(3) . . . . ?
Ti2 C10 C14 Ti1 -26.5(2) . . . . ?
C11 C10 C14 Ti2 -65.6(2) . . . . ?
C19 C13 C14 C10 177.8(3) . . . . ?
C12 C13 C14 C10 0.2(4) . . . . ?
Ti2 C13 C14 C10 -60.2(2) . . . . ?
Ti1 C13 C14 C10 -124.6(3) . . . . ?
C19 C13 C14 C15 3.4(4) . . . . ?
C12 C13 C14 C15 -174.2(3) . . . . ?
Ti2 C13 C14 C15 125.3(3) . . . . ?
Ti1 C13 C14 C15 61.0(2) . . . . ?
C19 C13 C14 Ti1 -57.6(2) . . . . ?
C12 C13 C14 Ti1 124.9(3) . . . . ?
Ti2 C13 C14 Ti1 64.39(7) . . . . ?
C19 C13 C14 Ti2 -121.9(2) . . . . ?
C12 C13 C14 Ti2 60.5(2) . . . . ?
Ti1 C13 C14 Ti2 -64.39(7) . . . . ?
C10 C14 C15 C18 -170.9(4) . . . . ?
C13 C14 C15 C18 0.2(4) . . . . ?
Ti1 C14 C15 C18 68.6(2) . . . . ?
Ti2 C14 C15 C18 82.4(3) . . . . ?
C10 C14 C15 Si4 -34.0(6) . . . . ?
C13 C14 C15 Si4 137.1(3) . . . . ?
Ti1 C14 C15 Si4 -154.4(3) . . . . ?
Ti2 C14 C15 Si4 -140.6(2) . . . . ?
C10 C14 C15 Ti1 120.4(5) . . . . ?
C13 C14 C15 Ti1 -68.5(2) . . . . ?
Ti2 C14 C15 Ti1 13.8(2) . . . . ?
C14 C15 C18 C19 -3.9(4) . . . . ?
Si4 C15 C18 C19 -144.9(3) . . . . ?
Ti1 C15 C18 C19 67.7(3) . . . . ?
C14 C15 C18 Ti1 -71.6(2) . . . . ?
Si4 C15 C18 Ti1 147.4(2) . . . . ?
C15 C18 C19 C13 6.2(4) . . . . ?
Ti1 C18 C19 C13 69.6(2) . . . . ?
C15 C18 C19 Ti1 -63.4(2) . . . . ?
C14 C13 C19 C18 -5.7(4) . . . . ?
C12 C13 C19 C18 170.5(4) . . . . ?
Ti2 C13 C19 C18 -87.8(3) . . . . ?
Ti1 C13 C19 C18 -62.8(2) . . . . ?
C14 C13 C19 Ti1 57.1(2) . . . . ?
C12 C13 C19 Ti1 -126.7(5) . . . . ?
Ti2 C13 C19 Ti1 -25.0(2) . . . . ?
N2 C22 C25 N1 -0.1(4) . . . . ?
C23 C22 C25 N1 -179.9(4) . . . . ?
N2 C22 C25 C24 178.8(4) . . . . ?
C23 C22 C25 C24 -1.0(8) . . . . ?
N2 C1 N1 C25 -0.2(4) . . . . ?
Ti1 C1 N1 C25 169.6(3) . . . . ?
N2 C1 N1 C20 -177.2(3) . . . . ?
Ti1 C1 N1 C20 -7.3(6) . . . . ?
C22 C25 N1 C1 0.2(4) . . . . ?
C24 C25 N1 C1 -178.8(4) . . . . ?
C22 C25 N1 C20 177.3(3) . . . . ?
C24 C25 N1 C20 -1.7(6) . . . . ?
N1 C1 N2 C22 0.1(4) . . . . ?
Ti1 C1 N2 C22 -171.1(3) . . . . ?
N1 C1 N2 C21 177.1(3) . . . . ?
Ti1 C1 N2 C21 5.9(5) . . . . ?
C25 C22 N2 C1 0.0(5) . . . . ?
C23 C22 N2 C1 179.8(4) . . . . ?
C25 C22 N2 C21 -177.0(4) . . . . ?
C23 C22 N2 C21 2.7(6) . . . . ?
C61A C60A Si1 C3 90.4(6) . . . . ?
C59A C60A Si1 C3 2.1(8) . . . . ?
C61A C60A Si1 C54 -38.9(8) . . . . ?
C59A C60A Si1 C54 -127.2(7) . . . . ?
C61A C60A Si1 C57 -155.6(6) . . . . ?
C59A C60A Si1 C57 116.1(7) . . . . ?
C61A C60A Si1 C60B 21.2(9) . . . . ?
C59A C60A Si1 C60B -67.0(11) . . . . ?
C4 C3 Si1 C60A 86.8(5) . . . . ?
C2 C3 Si1 C60A -62.9(5) . . . . ?
Ti1 C3 Si1 C60A -174.7(4) . . . . ?
C4 C3 Si1 C54 -142.4(3) . . . . ?
C2 C3 Si1 C54 67.9(3) . . . . ?
Ti1 C3 Si1 C54 -43.9(3) . . . . ?
C4 C3 Si1 C57 -23.9(4) . . . . ?
C2 C3 Si1 C57 -173.6(4) . . . . ?
Ti1 C3 Si1 C57 74.6(4) . . . . ?
C4 C3 Si1 C60B 111.6(5) . . . . ?
C2 C3 Si1 C60B -38.1(5) . . . . ?
Ti1 C3 Si1 C60B -149.9(4) . . . . ?
C8 C7 Si2 C36 -33.7(3) . . . . ?
C6 C7 Si2 C36 -174.0(3) . . . . ?
Ti2 C7 Si2 C36 62.6(4) . . . . ?
C8 C7 Si2 C42 -162.0(3) . . . . ?
C6 C7 Si2 C42 57.7(4) . . . . ?
Ti2 C7 Si2 C42 -65.6(4) . . . . ?
C8 C7 Si2 C39 80.0(3) . . . . ?
C6 C7 Si2 C39 -60.4(4) . . . . ?
Ti2 C7 Si2 C39 176.3(3) . . . . ?
C37 C36 Si2 C7 -58.0(4) . . . . ?
C35 C36 Si2 C7 173.1(4) . . . . ?
C37 C36 Si2 C42 71.3(4) . . . . ?
C35 C36 Si2 C42 -57.7(4) . . . . ?
C37 C36 Si2 C39 -170.4(4) . . . . ?
C35 C36 Si2 C39 60.6(4) . . . . ?
C11 C12 Si3 C26 -157.0(3) . . . . ?
C13 C12 Si3 C26 45.1(4) . . . . ?
Ti2 C12 Si3 C26 -62.0(3) . . . . ?
C11 C12 Si3 C30 86.9(3) . . . . ?
C13 C12 Si3 C30 -71.0(4) . . . . ?
Ti2 C12 Si3 C30 -178.1(2) . . . . ?
C11 C12 Si3 C33 -26.7(4) . . . . ?
C13 C12 Si3 C33 175.4(3) . . . . ?
Ti2 C12 Si3 C33 68.3(3) . . . . ?
C27 C26 Si3 C12 80.2(4) . . . . ?
C28 C26 Si3 C12 -153.2(4) . . . . ?
C27 C26 Si3 C30 -165.2(3) . . . . ?
C28 C26 Si3 C30 -38.5(4) . . . . ?
C27 C26 Si3 C33 -46.7(4) . . . . ?
C28 C26 Si3 C33 80.0(4) . . . . ?
C31 C30 Si3 C12 63.6(4) . . . . ?
C29 C30 Si3 C12 -60.8(3) . . . . ?
C31 C30 Si3 C26 -56.3(4) . . . . ?
C29 C30 Si3 C26 179.3(3) . . . . ?
C31 C30 Si3 C33 179.1(3) . . . . ?
C29 C30 Si3 C33 54.7(4) . . . . ?
C18 C15 Si4 C48 -56.3(3) . . . . ?
C14 C15 Si4 C48 172.2(3) . . . . ?
Ti1 C15 Si4 C48 45.3(4) . . . . ?
C18 C15 Si4 C45 175.7(3) . . . . ?
C14 C15 Si4 C45 44.2(4) . . . . ?
Ti1 C15 Si4 C45 -82.6(4) . . . . ?
C18 C15 Si4 C51 59.3(3) . . . . ?
C14 C15 Si4 C51 -72.2(3) . . . . ?
Ti1 C15 Si4 C51 161.0(3) . . . . ?
C47 C48 Si4 C15 -62.9(3) . . . . ?
C49 C48 Si4 C15 169.4(3) . . . . ?
C47 C48 Si4 C45 64.3(4) . . . . ?
C49 C48 Si4 C45 -63.4(4) . . . . ?
C47 C48 Si4 C51 -177.3(3) . . . . ?
C49 C48 Si4 C51 55.0(4) . . . . ?

_refine_diff_density_max         0.857
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.070

_shelxl_version_number           2013-3

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