# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2014

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#
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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H20 N6 Ti2, C4 H8 O'
_chemical_formula_sum            'C32 H28 N6 O Ti2'
_chemical_formula_weight         608.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   13.8001(10)
_cell_length_b                   14.1070(8)
_cell_length_c                   14.9660(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.400(5)
_cell_angle_gamma                90
_cell_volume                     2908.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    25394
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_F_000             1256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_exptl_absorpt_coefficient_mu    0.585
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.113
1 0 0 0.135
-1 0 0 0.097
0 -1 0 0.099
0 0 -1 0.098
0 0 1 0.181
0 1 -1 0.067
0 -1 -1 0.092
0 -1 1 0.143
-1 -1 0 0.098
1 1 0 0.128
1 -1 0 0.126


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_reflns_number            25316
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.985
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6626
_reflns_number_gt                4675
_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       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
;  
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0206P)²+4.7806P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6626
_refine_ls_number_parameters     415
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.1177
_refine_ls_wR_factor_gt          0.0985
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_restrained_S_all      1.163
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.05121(4) 0.68262(4) 0.18773(3) 0.02099(13) Uani 1 1 d . . . . .
Ti2 Ti 0.52573(4) 0.22973(4) 0.37236(4) 0.02391(13) Uani 1 1 d . . . . .
C18 C 0.6227(3) 0.2893(2) 0.4935(2) 0.0380(8) Uani 1 1 d . . . . .
H18 H 0.6348 0.2510 0.5435 0.046 Uiso 1 1 d R U . . .
N4 N 0.44377(18) 0.16823(18) 0.47473(17) 0.0275(6) Uani 1 1 d . . . . .
N1 N 0.11652(18) 0.62719(18) 0.07055(17) 0.0248(5) Uani 1 1 d . . . . .
C11 C 0.1398(2) 0.5928(2) 0.00551(19) 0.0209(6) Uani 1 1 d . . . . .
N2 N 0.05164(18) 0.4251(2) -0.14584(17) 0.0290(6) Uani 1 1 d . . . . .
C7 C 0.0419(3) 0.8168(2) 0.0910(2) 0.0431(9) Uani 1 1 d . . . . .
H7 H 0.0808 0.8220 0.0426 0.052 Uiso 1 1 d R U . . .
C25 C 0.3949(2) 0.1242(2) 0.51804(19) 0.0232(6) Uani 1 1 d . . . . .
N5 N 0.39578(19) -0.09873(19) 0.60566(18) 0.0293(6) Uani 1 1 d . . . . .
C14 C 0.2572(2) 0.5651(2) -0.10900(19) 0.0230(6) Uani 1 1 d . . . . .
N3 N 0.3312(2) 0.5784(2) -0.13831(19) 0.0350(7) Uani 1 1 d . . . . .
C24 C 0.3722(3) 0.2020(4) 0.2954(3) 0.0602(13) Uani 1 1 d . . . . .
H24 H 0.3167 0.1935 0.3268 0.072 Uiso 1 1 d R U . . .
C26 C 0.3356(2) 0.0687(2) 0.5700(2) 0.0248(6) Uani 1 1 d . . . . .
C28 C 0.2426(2) 0.1023(2) 0.5913(2) 0.0310(7) Uani 1 1 d . . . . .
C20 C 0.4048(3) 0.2870(4) 0.2653(3) 0.0590(12) Uani 1 1 d . . . . .
H20 H 0.3757 0.3457 0.2730 0.071 Uiso 1 1 d R U . . .
C13 C 0.1032(2) 0.4807(2) -0.11372(19) 0.0234(6) Uani 1 1 d . . . . .
C27 C 0.3667(2) -0.0238(2) 0.5913(2) 0.0246(6) Uani 1 1 d . . . . .
C12 C 0.1655(2) 0.5490(2) -0.07380(19) 0.0229(6) Uani 1 1 d . . . . .
C6 C 0.0646(3) 0.8503(2) 0.1763(3) 0.0429(9) Uani 1 1 d . . . . .
H6 H 0.1219 0.8811 0.1948 0.052 Uiso 1 1 d R U . . .
C15 C 0.5528(3) 0.3936(3) 0.3989(3) 0.0511(11) Uani 1 1 d . . . . .
H15 H 0.5099 0.4382 0.3735 0.061 Uiso 1 1 d R U . . .
N6 N 0.1674(2) 0.1304(2) 0.6064(2) 0.0494(9) Uani 1 1 d . . . . .
C2 C 0.1296(2) 0.5572(2) 0.2650(2) 0.0337(8) Uani 1 1 d . . . . .
H2 H 0.1310 0.4982 0.2374 0.040 Uiso 1 1 d R U . . .
C10 C -0.0111(3) 0.8313(3) 0.2291(3) 0.0474(10) Uani 1 1 d . . . . .
H10 H -0.0134 0.8468 0.2893 0.057 Uiso 1 1 d R U . . .
C19 C 0.5466(3) 0.3512(3) 0.4810(3) 0.0459(10) Uani 1 1 d . . . . .
H19 H 0.4987 0.3626 0.5208 0.055 Uiso 1 1 d R U . . .
C21 C 0.4890(3) 0.2704(3) 0.2207(2) 0.0503(11) Uani 1 1 d . . . . .
H21 H 0.5261 0.3158 0.1933 0.060 Uiso 1 1 d R U . . .
C3 C 0.0585(3) 0.5896(3) 0.3193(2) 0.0436(9) Uani 1 1 d . . . . .
H3 H 0.0047 0.5553 0.3354 0.052 Uiso 1 1 d R U . . .
C16 C 0.6349(3) 0.3580(3) 0.3594(3) 0.0515(11) Uani 1 1 d . . . . .
H16 H 0.6561 0.3745 0.3037 0.062 Uiso 1 1 d R U . . .
C1 C 0.1985(2) 0.6290(3) 0.2587(2) 0.0388(8) Uani 1 1 d . . . . .
H1 H 0.2544 0.6267 0.2269 0.047 Uiso 1 1 d R U . . .
C4 C 0.0804(4) 0.6797(3) 0.3453(2) 0.0562(12) Uani 1 1 d . . . . .
H4 H 0.0439 0.7178 0.3812 0.067 Uiso 1 1 d R U . . .
C22 C 0.5079(3) 0.1730(3) 0.2246(2) 0.0467(10) Uani 1 1 d . . . . .
H22 H 0.5592 0.1413 0.2003 0.056 Uiso 1 1 d R U . . .
C9 C -0.0822(3) 0.7847(3) 0.1784(4) 0.0599(13) Uani 1 1 d . . . . .
H9 H -0.1414 0.7639 0.1978 0.072 Uiso 1 1 d R U . . .
C17 C 0.6784(3) 0.2938(3) 0.4190(3) 0.0437(9) Uani 1 1 d . . . . .
H17 H 0.7350 0.2599 0.4110 0.052 Uiso 1 1 d R U . . .
C8 C -0.0481(3) 0.7741(3) 0.0890(3) 0.0555(11) Uani 1 1 d . . . . .
H8 H -0.0805 0.7446 0.0403 0.067 Uiso 1 1 d R U . . .
C23 C 0.4345(3) 0.1322(3) 0.2725(3) 0.0510(11) Uani 1 1 d . . . . .
H23 H 0.4286 0.0682 0.2864 0.061 Uiso 1 1 d R U . . .
C5 C 0.1680(3) 0.7056(3) 0.3087(3) 0.0523(11) Uani 1 1 d . . . . .
H5 H 0.1998 0.7634 0.3169 0.063 Uiso 1 1 d R U . . .
O1 O 0.2951(4) 0.1448(5) -0.0243(4) 0.0736(17) Uani 0.6 1 d D . P A 1
C30 C 0.1804(9) 0.0262(9) 0.0100(7) 0.056(4) Uani 0.6 1 d D . P A 1
H30A H 0.1157 0.0412 -0.0147 0.068 Uiso 0.6 1 calc R U P A 1
H30B H 0.1836 -0.0410 0.0236 0.068 Uiso 0.6 1 calc R U P A 1
C32 C 0.2988(6) 0.1333(7) 0.0723(6) 0.048(3) Uani 0.6 1 d D . P A 1
H32A H 0.3039 0.1945 0.1018 0.057 Uiso 0.6 1 calc R U P A 1
H32B H 0.3543 0.0950 0.0923 0.057 Uiso 0.6 1 calc R U P A 1
C29 C 0.2564(8) 0.0531(8) -0.0552(7) 0.071(3) Uani 0.6 1 d D . P A 1
H29A H 0.3075 0.0059 -0.0547 0.085 Uiso 0.6 1 calc R U P A 1
H29B H 0.2272 0.0582 -0.1156 0.085 Uiso 0.6 1 calc R U P A 1
C31 C 0.2057(7) 0.0848(8) 0.0931(5) 0.070(3) Uani 0.6 1 d D . P A 1
H31A H 0.1552 0.1308 0.1032 0.084 Uiso 0.6 1 calc R U P A 1
H31B H 0.2150 0.0447 0.1456 0.084 Uiso 0.6 1 calc R U P A 1
O1A O 0.1577(7) 0.0329(7) 0.0916(7) 0.097(4) Uani 0.4 1 d D . P B 2
C31A C 0.2159(12) 0.1105(11) 0.1269(8) 0.074(5) Uani 0.4 1 d D . P B 2
H31C H 0.2596 0.0885 0.1757 0.089 Uiso 0.4 1 calc R U P B 2
H31D H 0.1744 0.1592 0.1498 0.089 Uiso 0.4 1 calc R U P B 2
C29A C 0.2712(12) 0.0743(10) -0.0173(9) 0.071(5) Uani 0.4 1 d D . P B 2
H29C H 0.2625 0.1020 -0.0766 0.085 Uiso 0.4 1 calc R U P B 2
H29D H 0.3314 0.0386 -0.0136 0.085 Uiso 0.4 1 calc R U P B 2
C30A C 0.1872(14) 0.0112(12) 0.0010(9) 0.078(10) Uani 0.4 1 d D . P B 2
H30C H 0.1337 0.0227 -0.0426 0.093 Uiso 0.4 1 calc R U P B 2
H30D H 0.2062 -0.0548 -0.0029 0.093 Uiso 0.4 1 calc R U P B 2
C32A C 0.2731(9) 0.1502(8) 0.0532(9) 0.048(4) Uani 0.4 1 d D . P B 2
H32C H 0.3392 0.1639 0.0749 0.057 Uiso 0.4 1 calc R U P B 2
H32D H 0.2434 0.2080 0.0295 0.057 Uiso 0.4 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 N2 2.147(3) 3_565 ?
Ti1 N1 2.165(3) . ?
Ti1 C9 2.335(4) . ?
Ti1 C8 2.342(4) . ?
Ti1 C2 2.344(3) . ?
Ti1 C1 2.361(3) . ?
Ti1 C10 2.362(4) . ?
Ti1 C3 2.363(3) . ?
Ti1 C4 2.369(4) . ?
Ti1 C5 2.375(4) . ?
Ti1 C6 2.379(3) . ?
Ti1 C7 2.382(4) . ?
Ti2 N4 2.141(3) . ?
Ti2 N5 2.157(3) 3_656 ?
Ti2 C23 2.343(4) . ?
Ti2 C18 2.344(3) . ?
Ti2 C22 2.351(4) . ?
Ti2 C17 2.359(3) . ?
Ti2 C21 2.367(3) . ?
Ti2 C19 2.368(4) . ?
Ti2 C15 2.371(4) . ?
Ti2 C16 2.370(4) . ?
Ti2 C24 2.382(4) . ?
Ti2 C20 2.384(4) . ?
C18 C19 1.371(5) . ?
C18 C17 1.392(5) . ?
C18 H18 0.9300 . ?
N4 C25 1.146(4) . ?
N1 C11 1.150(4) . ?
C11 C12 1.402(4) . ?
N2 C13 1.146(4) . ?
N2 Ti1 2.147(3) 3_565 ?
C7 C8 1.379(6) . ?
C7 C6 1.379(5) . ?
C7 H7 0.9300 . ?
C25 C26 1.401(4) . ?
N5 C27 1.147(4) . ?
N5 Ti2 2.157(3) 3_656 ?
C14 N3 1.150(4) . ?
C14 C12 1.418(4) . ?
C24 C20 1.366(6) . ?
C24 C23 1.364(6) . ?
C24 H24 0.9301 . ?
C26 C27 1.404(4) . ?
C26 C28 1.422(4) . ?
C28 N6 1.146(4) . ?
C20 C21 1.394(6) . ?
C20 H20 0.9300 . ?
C13 C12 1.401(4) . ?
C6 C10 1.373(5) . ?
C6 H6 0.9300 . ?
C15 C19 1.372(6) . ?
C15 C16 1.401(6) . ?
C15 H15 0.9299 . ?
C2 C3 1.388(5) . ?
C2 C1 1.397(5) . ?
C2 H2 0.9302 . ?
C10 C9 1.371(6) . ?
C10 H10 0.9301 . ?
C19 H19 0.9300 . ?
C21 C22 1.399(6) . ?
C21 H21 0.9300 . ?
C3 C4 1.358(6) . ?
C3 H3 0.9299 . ?
C16 C17 1.383(6) . ?
C16 H16 0.9300 . ?
C1 C5 1.394(5) . ?
C1 H1 0.9300 . ?
C4 C5 1.405(6) . ?
C4 H4 0.9299 . ?
C22 C23 1.399(6) . ?
C22 H22 0.9301 . ?
C9 C8 1.453(6) . ?
C9 H9 0.9301 . ?
C17 H17 0.9301 . ?
C8 H8 0.9300 . ?
C23 H23 0.9301 . ?
C5 H5 0.9299 . ?
O1 C32 1.453(7) . ?
O1 C29 1.465(7) . ?
C30 C31 1.518(8) . ?
C30 C29 1.522(8) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C32 C31 1.504(7) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
O1A C31A 1.439(8) . ?
O1A C30A 1.472(9) . ?
C31A C32A 1.503(9) . ?
C31A H31C 0.9700 . ?
C31A H31D 0.9700 . ?
C29A C30A 1.498(9) . ?
C29A C32A 1.502(12) . ?
C29A H29C 0.9700 . ?
C29A H29D 0.9700 . ?
C30A H30C 0.9700 . ?
C30A H30D 0.9700 . ?
C32A H32C 0.9700 . ?
C32A H32D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ti1 N1 78.91(9) 3_565 . ?
N2 Ti1 C9 85.06(14) 3_565 . ?
N1 Ti1 C9 122.62(15) . . ?
N2 Ti1 C8 81.59(14) 3_565 . ?
N1 Ti1 C8 86.78(14) . . ?
C9 Ti1 C8 36.20(16) . . ?
N2 Ti1 C2 83.56(11) 3_565 . ?
N1 Ti1 C2 85.68(11) . . ?
C9 Ti1 C2 146.58(14) . . ?
C8 Ti1 C2 164.39(14) . . ?
N2 Ti1 C1 116.19(12) 3_565 . ?
N1 Ti1 C1 81.95(11) . . ?
C9 Ti1 C1 151.52(17) . . ?
C8 Ti1 C1 156.33(15) . . ?
C2 Ti1 C1 34.53(12) . . ?
N2 Ti1 C10 117.39(13) 3_565 . ?
N1 Ti1 C10 135.08(12) . . ?
C9 Ti1 C10 33.94(16) . . ?
C8 Ti1 C10 57.86(15) . . ?
C2 Ti1 C10 134.88(13) . . ?
C1 Ti1 C10 118.90(15) . . ?
N2 Ti1 C3 81.10(13) 3_565 . ?
N1 Ti1 C3 118.35(12) . . ?
C9 Ti1 C3 112.76(15) . . ?
C8 Ti1 C3 145.71(15) . . ?
C2 Ti1 C3 34.29(12) . . ?
C1 Ti1 C3 56.93(13) . . ?
C10 Ti1 C3 105.85(14) . . ?
N2 Ti1 C4 110.41(15) 3_565 . ?
N1 Ti1 C4 138.21(13) . . ?
C9 Ti1 C4 99.04(17) . . ?
C8 Ti1 C4 134.14(16) . . ?
C2 Ti1 C4 56.58(13) . . ?
C1 Ti1 C4 57.02(14) . . ?
C10 Ti1 C4 78.35(15) . . ?
C3 Ti1 C4 33.35(15) . . ?
N2 Ti1 C5 136.61(13) 3_565 . ?
N1 Ti1 C5 111.76(14) . . ?
C9 Ti1 C5 117.29(18) . . ?
C8 Ti1 C5 138.70(14) . . ?
C2 Ti1 C5 56.91(12) . . ?
C1 Ti1 C5 34.23(13) . . ?
C10 Ti1 C5 85.42(15) . . ?
C3 Ti1 C5 56.43(14) . . ?
C4 Ti1 C5 34.47(15) . . ?
N2 Ti1 C6 137.33(13) 3_565 . ?
N1 Ti1 C6 105.24(12) . . ?
C9 Ti1 C6 56.42(15) . . ?
C8 Ti1 C6 56.77(15) . . ?
C2 Ti1 C6 138.64(13) . . ?
C1 Ti1 C6 106.38(14) . . ?
C10 Ti1 C6 33.65(13) . . ?
C3 Ti1 C6 127.76(14) . . ?
C4 Ti1 C6 94.57(15) . . ?
C5 Ti1 C6 82.35(14) . . ?
N2 Ti1 C7 111.96(13) 3_565 . ?
N1 Ti1 C7 78.75(12) . . ?
C9 Ti1 C7 57.29(14) . . ?
C8 Ti1 C7 33.93(14) . . ?
C2 Ti1 C7 155.06(13) . . ?
C1 Ti1 C7 122.80(14) . . ?
C10 Ti1 C7 56.38(13) . . ?
C3 Ti1 C7 161.04(14) . . ?
C4 Ti1 C7 128.22(15) . . ?
C5 Ti1 C7 111.38(14) . . ?
C6 Ti1 C7 33.68(13) . . ?
N4 Ti2 N5 79.96(10) . 3_656 ?
N4 Ti2 C23 86.09(12) . . ?
N5 Ti2 C23 80.81(14) 3_656 . ?
N4 Ti2 C18 83.89(11) . . ?
N5 Ti2 C18 86.02(12) 3_656 . ?
C23 Ti2 C18 164.65(13) . . ?
N4 Ti2 C22 120.32(13) . . ?
N5 Ti2 C22 82.85(13) 3_656 . ?
C23 Ti2 C22 34.69(14) . . ?
C18 Ti2 C22 150.75(14) . . ?
N4 Ti2 C17 116.34(13) . . ?
N5 Ti2 C17 81.48(12) 3_656 . ?
C23 Ti2 C17 148.25(15) . . ?
C18 Ti2 C17 34.42(13) . . ?
C22 Ti2 C17 116.78(14) . . ?
N4 Ti2 C21 133.82(12) . . ?
N5 Ti2 C21 115.52(14) 3_656 . ?
C23 Ti2 C21 56.92(14) . . ?
C18 Ti2 C21 137.27(13) . . ?
C22 Ti2 C21 34.49(14) . . ?
C17 Ti2 C21 109.11(14) . . ?
N4 Ti2 C19 81.37(12) . . ?
N5 Ti2 C19 118.42(13) 3_656 . ?
C23 Ti2 C19 154.39(15) . . ?
C18 Ti2 C19 33.83(13) . . ?
C22 Ti2 C19 153.34(15) . . ?
C17 Ti2 C19 56.60(13) . . ?
C21 Ti2 C19 119.55(16) . . ?
N4 Ti2 C15 111.07(14) . . ?
N5 Ti2 C15 137.45(12) 3_656 . ?
C23 Ti2 C15 138.84(14) . . ?
C18 Ti2 C15 56.21(13) . . ?
C22 Ti2 C15 119.75(16) . . ?
C17 Ti2 C15 56.48(13) . . ?
C21 Ti2 C15 86.98(15) . . ?
C19 Ti2 C15 33.66(14) . . ?
N4 Ti2 C16 137.15(12) . . ?
N5 Ti2 C16 110.54(14) 3_656 . ?
C23 Ti2 C16 135.77(14) . . ?
C18 Ti2 C16 56.84(13) . . ?
C22 Ti2 C16 102.39(14) . . ?
C17 Ti2 C16 34.00(14) . . ?
C21 Ti2 C16 80.64(14) . . ?
C19 Ti2 C16 56.72(14) . . ?
C15 Ti2 C16 34.38(15) . . ?
N4 Ti2 C24 77.70(13) . . ?
N5 Ti2 C24 110.92(16) 3_656 . ?
C23 Ti2 C24 33.54(16) . . ?
C18 Ti2 C24 152.01(16) . . ?
C22 Ti2 C24 56.57(15) . . ?
C17 Ti2 C24 163.42(16) . . ?
C21 Ti2 C24 56.14(14) . . ?
C19 Ti2 C24 121.26(16) . . ?
C15 Ti2 C24 111.58(17) . . ?
C16 Ti2 C24 129.57(16) . . ?
N4 Ti2 C20 103.86(14) . . ?
N5 Ti2 C20 135.86(14) 3_656 . ?
C23 Ti2 C20 56.09(16) . . ?
C18 Ti2 C20 137.97(15) . . ?
C22 Ti2 C20 56.85(15) . . ?
C17 Ti2 C20 130.23(17) . . ?
C21 Ti2 C20 34.12(15) . . ?
C19 Ti2 C20 105.52(16) . . ?
C15 Ti2 C20 83.09(16) . . ?
C16 Ti2 C20 96.27(17) . . ?
C24 Ti2 C20 33.30(16) . . ?
C19 C18 C17 108.4(3) . . ?
C19 C18 Ti2 74.0(2) . . ?
C17 C18 Ti2 73.4(2) . . ?
C19 C18 H18 125.4 . . ?
C17 C18 H18 126.2 . . ?
Ti2 C18 H18 118.7 . . ?
C25 N4 Ti2 168.0(3) . . ?
C11 N1 Ti1 171.2(2) . . ?
N1 C11 C12 178.2(3) . . ?
C13 N2 Ti1 172.1(2) . 3_565 ?
C8 C7 C6 109.0(4) . . ?
C8 C7 Ti1 71.4(2) . . ?
C6 C7 Ti1 73.1(2) . . ?
C8 C7 H7 125.3 . . ?
C6 C7 H7 125.7 . . ?
Ti1 C7 H7 121.5 . . ?
N4 C25 C26 178.8(3) . . ?
C27 N5 Ti2 170.2(2) . 3_656 ?
N3 C14 C12 179.4(3) . . ?
C20 C24 C23 109.0(4) . . ?
C20 C24 Ti2 73.4(2) . . ?
C23 C24 Ti2 71.7(2) . . ?
C20 C24 H24 125.2 . . ?
C23 C24 H24 125.7 . . ?
Ti2 C24 H24 120.9 . . ?
C25 C26 C27 117.7(3) . . ?
C25 C26 C28 120.1(3) . . ?
C27 C26 C28 121.8(3) . . ?
N6 C28 C26 178.3(4) . . ?
C24 C20 C21 108.1(4) . . ?
C24 C20 Ti2 73.3(2) . . ?
C21 C20 Ti2 72.3(2) . . ?
C24 C20 H20 126.0 . . ?
C21 C20 H20 125.9 . . ?
Ti2 C20 H20 120.6 . . ?
N2 C13 C12 179.4(3) . . ?
N5 C27 C26 176.4(3) . . ?
C13 C12 C11 119.0(3) . . ?
C13 C12 C14 119.4(3) . . ?
C11 C12 C14 121.4(3) . . ?
C10 C6 C7 109.1(4) . . ?
C10 C6 Ti1 72.5(2) . . ?
C7 C6 Ti1 73.3(2) . . ?
C10 C6 H6 125.7 . . ?
C7 C6 H6 125.3 . . ?
Ti1 C6 H6 120.8 . . ?
C19 C15 C16 108.5(4) . . ?
C19 C15 Ti2 73.1(2) . . ?
C16 C15 Ti2 72.8(2) . . ?
C19 C15 H15 126.0 . . ?
C16 C15 H15 125.5 . . ?
Ti2 C15 H15 120.1 . . ?
C3 C2 C1 107.9(3) . . ?
C3 C2 Ti1 73.6(2) . . ?
C1 C2 Ti1 73.4(2) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Ti1 C2 H2 118.5 . . ?
C9 C10 C6 108.6(4) . . ?
C9 C10 Ti1 71.9(2) . . ?
C6 C10 Ti1 73.8(2) . . ?
C9 C10 H10 125.7 . . ?
C6 C10 H10 125.6 . . ?
Ti1 C10 H10 119.8 . . ?
C18 C19 C15 108.1(3) . . ?
C18 C19 Ti2 72.1(2) . . ?
C15 C19 Ti2 73.3(2) . . ?
C18 C19 H19 126.2 . . ?
C15 C19 H19 125.6 . . ?
Ti2 C19 H19 120.2 . . ?
C20 C21 C22 107.6(4) . . ?
C20 C21 Ti2 73.6(2) . . ?
C22 C21 Ti2 72.1(2) . . ?
C20 C21 H21 126.2 . . ?
C22 C21 H21 126.1 . . ?
Ti2 C21 H21 119.8 . . ?
C4 C3 C2 108.9(4) . . ?
C4 C3 Ti1 73.6(2) . . ?
C2 C3 Ti1 72.09(19) . . ?
C4 C3 H3 125.4 . . ?
C2 C3 H3 125.7 . . ?
Ti1 C3 H3 120.7 . . ?
C17 C16 C15 107.0(3) . . ?
C17 C16 Ti2 72.6(2) . . ?
C15 C16 Ti2 72.9(2) . . ?
C17 C16 H16 126.4 . . ?
C15 C16 H16 126.5 . . ?
Ti2 C16 H16 120.0 . . ?
C5 C1 C2 107.3(3) . . ?
C5 C1 Ti1 73.4(2) . . ?
C2 C1 Ti1 72.04(19) . . ?
C5 C1 H1 126.0 . . ?
C2 C1 H1 126.7 . . ?
Ti1 C1 H1 119.9 . . ?
C3 C4 C5 108.3(3) . . ?
C3 C4 Ti1 73.1(2) . . ?
C5 C4 Ti1 73.0(2) . . ?
C3 C4 H4 126.1 . . ?
C5 C4 H4 125.6 . . ?
Ti1 C4 H4 120.0 . . ?
C21 C22 C23 106.7(4) . . ?
C21 C22 Ti2 73.4(2) . . ?
C23 C22 Ti2 72.4(2) . . ?
C21 C22 H22 126.9 . . ?
C23 C22 H22 126.4 . . ?
Ti2 C22 H22 119.5 . . ?
C10 C9 C8 107.4(4) . . ?
C10 C9 Ti1 74.1(2) . . ?
C8 C9 Ti1 72.2(2) . . ?
C10 C9 H9 126.3 . . ?
C8 C9 H9 126.4 . . ?
Ti1 C9 H9 119.4 . . ?
C16 C17 C18 107.9(3) . . ?
C16 C17 Ti2 73.4(2) . . ?
C18 C17 Ti2 72.2(2) . . ?
C16 C17 H17 126.1 . . ?
C18 C17 H17 126.0 . . ?
Ti2 C17 H17 120.4 . . ?
C7 C8 C9 106.0(4) . . ?
C7 C8 Ti1 74.6(2) . . ?
C9 C8 Ti1 71.6(2) . . ?
C7 C8 H8 127.1 . . ?
C9 C8 H8 126.9 . . ?
Ti1 C8 H8 119.0 . . ?
C24 C23 C22 108.5(4) . . ?
C24 C23 Ti2 74.8(2) . . ?
C22 C23 Ti2 73.0(2) . . ?
C24 C23 H23 125.4 . . ?
C22 C23 H23 126.1 . . ?
Ti2 C23 H23 118.5 . . ?
C1 C5 C4 107.5(3) . . ?
C1 C5 Ti1 72.4(2) . . ?
C4 C5 Ti1 72.5(2) . . ?
C1 C5 H5 126.5 . . ?
C4 C5 H5 126.0 . . ?
Ti1 C5 H5 120.9 . . ?
C32 O1 C29 101.9(6) . . ?
C31 C30 C29 104.8(5) . . ?
C31 C30 H30A 110.8 . . ?
C29 C30 H30A 110.8 . . ?
C31 C30 H30B 110.8 . . ?
C29 C30 H30B 110.8 . . ?
H30A C30 H30B 108.9 . . ?
O1 C32 C31 106.1(5) . . ?
O1 C32 H32A 110.5 . . ?
C31 C32 H32A 110.5 . . ?
O1 C32 H32B 110.5 . . ?
C31 C32 H32B 110.5 . . ?
H32A C32 H32B 108.7 . . ?
O1 C29 C30 105.7(6) . . ?
O1 C29 H29A 110.6 . . ?
C30 C29 H29A 110.6 . . ?
O1 C29 H29B 110.6 . . ?
C30 C29 H29B 110.6 . . ?
H29A C29 H29B 108.7 . . ?
C32 C31 C30 103.6(5) . . ?
C32 C31 H31A 111.0 . . ?
C30 C31 H31A 111.0 . . ?
C32 C31 H31B 111.0 . . ?
C30 C31 H31B 111.0 . . ?
H31A C31 H31B 109.0 . . ?
C31A O1A C30A 108.5(6) . . ?
O1A C31A C32A 108.6(6) . . ?
O1A C31A H31C 110.0 . . ?
C32A C31A H31C 110.0 . . ?
O1A C31A H31D 110.0 . . ?
C32A C31A H31D 110.0 . . ?
H31C C31A H31D 108.3 . . ?
C30A C29A C32A 106.0(6) . . ?
C30A C29A H29C 110.5 . . ?
C32A C29A H29C 110.5 . . ?
C30A C29A H29D 110.5 . . ?
C32A C29A H29D 110.5 . . ?
H29C C29A H29D 108.7 . . ?
O1A C30A C29A 107.8(7) . . ?
O1A C30A H30C 110.2 . . ?
C29A C30A H30C 110.2 . . ?
O1A C30A H30D 110.2 . . ?
C29A C30A H30D 110.2 . . ?
H30C C30A H30D 108.5 . . ?
C31A C32A C29A 105.2(6) . . ?
C31A C32A H32C 110.7 . . ?
C29A C32A H32C 110.7 . . ?
C31A C32A H32D 110.7 . . ?
C29A C32A H32D 110.7 . . ?
H32C C32A H32D 108.8 . . ?

_refine_diff_density_max         0.669
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.075
_database_code_depnum_ccdc_archive 'CCDC 1019534'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H20 N2 O S2 Ti2, 2(C4 H8 O)'
_chemical_formula_sum            'C30 H36 N2 O3 S2 Ti2'
_chemical_formula_weight         632.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   9.8420(5)
_cell_length_b                   19.9841(14)
_cell_length_c                   15.2830(13)
_cell_angle_alpha                90
_cell_angle_beta                 99.947(7)
_cell_angle_gamma                90
_cell_volume                     2960.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    24294
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1320
_exptl_absorpt_coefficient_mu    0.714
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.123
0 0 1 0.036
1 0 0 0.084
0 -1 0 0.077
0 1 0 0.134
-1 1 0 0.213
-1 0 1 0.137


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24232
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         27.30
_reflns_number_total             6567
_reflns_number_gt                4893
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0146P)²+4.7740P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6567
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_ref         0.1040
_refine_ls_wR_factor_gt          0.0881
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_restrained_S_all      1.172
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti2 Ti 0.63884(5) 0.06912(3) 0.25032(3) 0.02059(12) Uani 1 1 d . . .
Ti1 Ti 0.43018(5) 0.17620(3) 0.36849(3) 0.01933(12) Uani 1 1 d . . .
S2 S 0.28015(10) 0.08545(5) -0.00958(6) 0.0444(2) Uani 1 1 d . . .
S1 S 0.15332(9) -0.01824(4) 0.40709(6) 0.0371(2) Uani 1 1 d . . .
O1 O 0.54816(19) 0.12579(10) 0.31496(12) 0.0214(4) Uani 1 1 d . . .
N1 N 0.3163(3) 0.09423(13) 0.39607(16) 0.0276(6) Uani 1 1 d . . .
N2 N 0.4847(3) 0.07014(13) 0.13884(16) 0.0276(5) Uani 1 1 d . . .
O2 O 0.0052(3) 0.28151(16) -0.03253(17) 0.0593(8) Uani 1 1 d . . .
C11 C 0.2485(3) 0.04748(15) 0.40079(19) 0.0254(6) Uani 1 1 d . . .
C22 C 0.4004(3) 0.07599(15) 0.07659(19) 0.0270(6) Uani 1 1 d . . .
C6 C 0.3660(3) 0.21149(16) 0.21712(19) 0.0290(7) Uani 1 1 d . . .
H6 H 0.4191 0.2001 0.1746 0.035 Uiso 1 1 d R . .
C21 C 0.7339(4) -0.01552(17) 0.3500(2) 0.0372(8) Uani 1 1 d . . .
H21 H 0.8162 -0.0060 0.3879 0.045 Uiso 1 1 d R . .
C17 C 0.6007(3) -0.00435(15) 0.3677(2) 0.0328(7) Uani 1 1 d . . .
H17 H 0.5788 0.0124 0.4203 0.039 Uiso 1 1 d R . .
O3 O 0.7254(3) 0.36282(14) 0.3575(2) 0.0619(8) Uani 1 1 d . . .
C16 C 0.8785(3) 0.08447(19) 0.2508(2) 0.0408(9) Uani 1 1 d . . .
H16 H 0.9419 0.0550 0.2824 0.049 Uiso 1 1 d R . .
C14 C 0.7321(3) 0.13355(19) 0.1409(2) 0.0413(9) Uani 1 1 d . . .
H14 H 0.6798 0.1427 0.0855 0.050 Uiso 1 1 d R . .
C19 C 0.5819(4) -0.04772(15) 0.2288(2) 0.0364(8) Uani 1 1 d . . .
H19 H 0.5447 -0.0640 0.1728 0.044 Uiso 1 1 d R . .
C8 C 0.2782(3) 0.26865(17) 0.3225(2) 0.0365(8) Uani 1 1 d . . .
H8 H 0.2628 0.3018 0.3624 0.044 Uiso 1 1 d R . .
C7 C 0.3838(4) 0.26848(16) 0.2709(2) 0.0355(8) Uani 1 1 d . . .
H7 H 0.4528 0.3005 0.2725 0.043 Uiso 1 1 d R . .
C9 C 0.2012(3) 0.21076(19) 0.3033(2) 0.0369(8) Uani 1 1 d . . .
H9 H 0.1262 0.1978 0.3289 0.044 Uiso 1 1 d R . .
C24 C 0.0599(4) 0.32645(19) 0.1107(2) 0.0459(9) Uani 1 1 d . . .
H24A H 0.0297 0.3644 0.1420 0.055 Uiso 1 1 d R . .
H24B H 0.1536 0.3150 0.1374 0.055 Uiso 1 1 d R . .
C12 C 0.8289(4) 0.1433(2) 0.2836(2) 0.0457(10) Uani 1 1 d . . .
H12 H 0.8522 0.1595 0.3413 0.055 Uiso 1 1 d R . .
C25 C -0.0345(3) 0.2680(2) 0.1115(2) 0.0440(9) Uani 1 1 d . . .
H25A H -0.0078 0.2410 0.1643 0.053 Uiso 1 1 d R . .
H25B H -0.1293 0.2825 0.1082 0.053 Uiso 1 1 d R . .
C10 C 0.2568(3) 0.17534(16) 0.2378(2) 0.0312(7) Uani 1 1 d . . .
H10 H 0.2254 0.1345 0.2130 0.037 Uiso 1 1 d R . .
C18 C 0.5071(3) -0.02296(15) 0.2926(2) 0.0330(7) Uani 1 1 d . . .
H18 H 0.4116 -0.0196 0.2857 0.040 Uiso 1 1 d R . .
C3 C 0.5267(4) 0.26385(18) 0.4629(2) 0.0404(8) Uani 1 1 d . . .
H3 H 0.5208 0.3074 0.4410 0.048 Uiso 1 1 d R . .
C2 C 0.6314(3) 0.2198(2) 0.4574(2) 0.0463(10) Uani 1 1 d . . .
H2 H 0.7084 0.2283 0.4314 0.056 Uiso 1 1 d R . .
C20 C 0.7213(4) -0.04350(17) 0.2645(2) 0.0395(8) Uani 1 1 d . . .
H20 H 0.7938 -0.0569 0.2367 0.047 Uiso 1 1 d R . .
C13 C 0.7389(3) 0.17263(18) 0.2151(3) 0.0446(9) Uani 1 1 d . . .
H13 H 0.6909 0.2123 0.2190 0.054 Uiso 1 1 d R . .
C4 C 0.4318(4) 0.23337(19) 0.5057(2) 0.0403(8) Uani 1 1 d . . .
H4 H 0.3505 0.2525 0.5171 0.048 Uiso 1 1 d R . .
C5 C 0.4777(4) 0.1694(2) 0.5288(2) 0.0464(10) Uani 1 1 d . . .
H5 H 0.4337 0.1384 0.5595 0.056 Uiso 1 1 d R . .
C15 C 0.8165(3) 0.07811(18) 0.1621(2) 0.0388(8) Uani 1 1 d . . .
H15 H 0.8292 0.0431 0.1243 0.047 Uiso 1 1 d R . .
C1 C 0.6026(4) 0.15975(19) 0.4979(2) 0.0532(12) Uani 1 1 d . . .
H1 H 0.6557 0.1210 0.5032 0.064 Uiso 1 1 d R . .
C26 C -0.0144(4) 0.23124(19) 0.0304(3) 0.0535(11) Uani 1 1 d . . .
H26A H 0.0652 0.2020 0.0426 0.064 Uiso 1 1 d R . .
H26B H -0.0953 0.2045 0.0082 0.064 Uiso 1 1 d R . .
C30 C 0.7672(5) 0.4200(2) 0.4068(3) 0.0615(12) Uani 1 1 d . . .
H30A H 0.7949 0.4084 0.4689 0.074 Uiso 1 1 d R . .
H30B H 0.6906 0.4511 0.4019 0.074 Uiso 1 1 d R . .
C23 C 0.0507(4) 0.3407(2) 0.0146(3) 0.0535(11) Uani 1 1 d . . .
H23A H -0.0147 0.3766 -0.0029 0.064 Uiso 1 1 d R . .
H23B H 0.1397 0.3542 0.0016 0.064 Uiso 1 1 d R . .
C28 C 0.9394(4) 0.3971(3) 0.3259(3) 0.0663(13) Uani 1 1 d . . .
H28A H 1.0141 0.3746 0.3644 0.080 Uiso 1 1 d R . .
H28B H 0.9732 0.4145 0.2744 0.080 Uiso 1 1 d R . .
C27 C 0.8191(5) 0.3509(2) 0.2991(3) 0.0612(12) Uani 1 1 d . . .
H27A H 0.7754 0.3599 0.2383 0.073 Uiso 1 1 d R . .
H27B H 0.8493 0.3046 0.3032 0.073 Uiso 1 1 d R . .
C29 C 0.8811(6) 0.4502(3) 0.3755(5) 0.106(2) Uani 1 1 d . . .
H29A H 0.9487 0.4671 0.4243 0.127 Uiso 1 1 d R . .
H29B H 0.8492 0.4869 0.3358 0.127 Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti2 O1 1.833(2) . ?
Ti2 N2 2.077(2) . ?
Ti2 C21 2.359(3) . ?
Ti2 C12 2.371(3) . ?
Ti2 C16 2.377(3) . ?
Ti2 C20 2.389(3) . ?
Ti2 C15 2.392(3) . ?
Ti2 C13 2.392(3) . ?
Ti2 C17 2.397(3) . ?
Ti2 C18 2.403(3) . ?
Ti2 C19 2.411(3) . ?
Ti2 C14 2.414(3) . ?
Ti1 O1 1.8332(19) . ?
Ti1 N1 2.069(3) . ?
Ti1 C3 2.362(3) . ?
Ti1 C2 2.366(3) . ?
Ti1 C7 2.366(3) . ?
Ti1 C4 2.386(3) . ?
Ti1 C10 2.393(3) . ?
Ti1 C1 2.396(3) . ?
Ti1 C6 2.396(3) . ?
Ti1 C9 2.402(3) . ?
Ti1 C8 2.404(3) . ?
Ti1 C5 2.417(3) . ?
S2 C22 1.623(3) . ?
S1 C11 1.626(3) . ?
N1 C11 1.157(4) . ?
N2 C22 1.155(4) . ?
O2 C23 1.417(5) . ?
O2 C26 1.427(5) . ?
C6 C10 1.376(4) . ?
C6 C7 1.398(5) . ?
C6 H6 0.9301 . ?
C21 C17 1.402(5) . ?
C21 C20 1.407(5) . ?
C21 H21 0.9300 . ?
C17 C18 1.392(5) . ?
C17 H17 0.9299 . ?
O3 C30 1.391(5) . ?
O3 C27 1.410(5) . ?
C16 C15 1.394(5) . ?
C16 C12 1.398(5) . ?
C16 H16 0.9300 . ?
C14 C13 1.369(5) . ?
C14 C15 1.389(5) . ?
C14 H14 0.9299 . ?
C19 C20 1.388(5) . ?
C19 C18 1.409(5) . ?
C19 H19 0.9299 . ?
C8 C9 1.386(5) . ?
C8 C7 1.408(5) . ?
C8 H8 0.9301 . ?
C7 H7 0.9300 . ?
C9 C10 1.412(5) . ?
C9 H9 0.9300 . ?
C24 C23 1.485(5) . ?
C24 C25 1.493(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C12 C13 1.379(5) . ?
C12 H12 0.9300 . ?
C25 C26 1.483(5) . ?
C25 H25A 0.9701 . ?
C25 H25B 0.9700 . ?
C10 H10 0.9300 . ?
C18 H18 0.9300 . ?
C3 C2 1.368(5) . ?
C3 C4 1.373(5) . ?
C3 H3 0.9300 . ?
C2 C1 1.402(6) . ?
C2 H2 0.9300 . ?
C20 H20 0.9300 . ?
C13 H13 0.9300 . ?
C4 C5 1.380(5) . ?
C4 H4 0.9299 . ?
C5 C1 1.405(6) . ?
C5 H5 0.9298 . ?
C15 H15 0.9300 . ?
C1 H1 0.9299 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C30 C29 1.426(7) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C23 H23A 0.9699 . ?
C23 H23B 0.9700 . ?
C28 C29 1.477(7) . ?
C28 C27 1.501(6) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C27 H27A 0.9699 . ?
C27 H27B 0.9701 . ?
C29 H29A 0.9699 . ?
C29 H29B 0.9700 . ?

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
O1 Ti2 N2 94.66(9) . . ?
O1 Ti2 C21 105.72(11) . . ?
N2 Ti2 C21 133.54(11) . . ?
O1 Ti2 C12 86.43(11) . . ?
N2 Ti2 C12 127.39(13) . . ?
C21 Ti2 C12 95.71(14) . . ?
O1 Ti2 C16 119.58(11) . . ?
N2 Ti2 C16 125.83(11) . . ?
C21 Ti2 C16 78.91(12) . . ?
C12 Ti2 C16 34.24(13) . . ?
O1 Ti2 C20 136.27(11) . . ?
N2 Ti2 C20 105.78(12) . . ?
C21 Ti2 C20 34.47(12) . . ?
C12 Ti2 C20 109.04(14) . . ?
C16 Ti2 C20 78.47(13) . . ?
O1 Ti2 C15 136.79(11) . . ?
N2 Ti2 C15 92.20(11) . . ?
C21 Ti2 C15 99.83(12) . . ?
C12 Ti2 C15 56.48(12) . . ?
C16 Ti2 C15 33.98(12) . . ?
C20 Ti2 C15 81.48(13) . . ?
O1 Ti2 C13 81.06(11) . . ?
N2 Ti2 C13 94.48(12) . . ?
C21 Ti2 C13 129.23(13) . . ?
C12 Ti2 C13 33.65(13) . . ?
C16 Ti2 C13 56.10(12) . . ?
C20 Ti2 C13 133.49(12) . . ?
C15 Ti2 C13 55.86(12) . . ?
O1 Ti2 C17 79.71(10) . . ?
N2 Ti2 C17 115.66(11) . . ?
C21 Ti2 C17 34.28(11) . . ?
C12 Ti2 C17 116.24(13) . . ?
C16 Ti2 C17 111.11(12) . . ?
C20 Ti2 C17 56.64(12) . . ?
C15 Ti2 C17 133.79(12) . . ?
C13 Ti2 C17 145.26(13) . . ?
O1 Ti2 C18 89.58(10) . . ?
N2 Ti2 C18 82.89(11) . . ?
C21 Ti2 C18 56.61(12) . . ?
C12 Ti2 C18 149.67(13) . . ?
C16 Ti2 C18 132.78(12) . . ?
C20 Ti2 C18 56.29(12) . . ?
C15 Ti2 C18 133.63(12) . . ?
C13 Ti2 C18 170.06(12) . . ?
C17 Ti2 C18 33.72(11) . . ?
O1 Ti2 C19 123.28(11) . . ?
N2 Ti2 C19 77.17(11) . . ?
C21 Ti2 C19 56.66(12) . . ?
C12 Ti2 C19 142.25(14) . . ?
C16 Ti2 C19 109.42(13) . . ?
C20 Ti2 C19 33.61(12) . . ?
C15 Ti2 C19 99.85(12) . . ?
C13 Ti2 C19 154.43(13) . . ?
C17 Ti2 C19 56.35(11) . . ?
C18 Ti2 C19 34.05(11) . . ?
O1 Ti2 C14 108.82(11) . . ?
N2 Ti2 C14 74.79(11) . . ?
C21 Ti2 C14 132.38(12) . . ?
C12 Ti2 C14 55.61(13) . . ?
C16 Ti2 C14 55.79(12) . . ?
C20 Ti2 C14 113.66(13) . . ?
C15 Ti2 C14 33.60(12) . . ?
C13 Ti2 C14 33.11(13) . . ?
C17 Ti2 C14 166.54(12) . . ?
C18 Ti2 C14 151.89(13) . . ?
C19 Ti2 C14 121.97(13) . . ?
O1 Ti1 N1 93.62(9) . . ?
O1 Ti1 C3 117.45(11) . . ?
N1 Ti1 C3 129.63(12) . . ?
O1 Ti1 C2 85.80(11) . . ?
N1 Ti1 C2 127.15(13) . . ?
C3 Ti1 C2 33.65(13) . . ?
O1 Ti1 C7 102.43(11) . . ?
N1 Ti1 C7 133.88(11) . . ?
C3 Ti1 C7 79.64(12) . . ?
C2 Ti1 C7 97.23(14) . . ?
O1 Ti1 C4 138.31(11) . . ?
N1 Ti1 C4 96.99(12) . . ?
C3 Ti1 C4 33.61(12) . . ?
C2 Ti1 C4 56.02(13) . . ?
C7 Ti1 C4 98.74(13) . . ?
O1 Ti1 C10 92.22(10) . . ?
N1 Ti1 C10 80.27(11) . . ?
C3 Ti1 C10 131.98(12) . . ?
C2 Ti1 C10 152.56(13) . . ?
C7 Ti1 C10 56.45(11) . . ?
C4 Ti1 C10 129.27(12) . . ?
O1 Ti1 C1 83.11(11) . . ?
N1 Ti1 C1 93.14(13) . . ?
C3 Ti1 C1 56.27(12) . . ?
C2 Ti1 C1 34.23(14) . . ?
C7 Ti1 C1 131.24(14) . . ?
C4 Ti1 C1 56.21(12) . . ?
C10 Ti1 C1 171.70(12) . . ?
O1 Ti1 C6 79.19(9) . . ?
N1 Ti1 C6 111.59(11) . . ?
C3 Ti1 C6 112.48(12) . . ?
C2 Ti1 C6 120.04(13) . . ?
C7 Ti1 C6 34.14(11) . . ?
C4 Ti1 C6 131.94(12) . . ?
C10 Ti1 C6 33.41(11) . . ?
C1 Ti1 C6 150.24(14) . . ?
O1 Ti1 C9 126.46(10) . . ?
N1 Ti1 C9 79.03(11) . . ?
C3 Ti1 C9 106.83(13) . . ?
C2 Ti1 C9 139.84(14) . . ?
C7 Ti1 C9 56.61(12) . . ?
C4 Ti1 C9 95.16(12) . . ?
C10 Ti1 C9 34.26(11) . . ?
C1 Ti1 C9 149.49(13) . . ?
C6 Ti1 C9 56.19(11) . . ?
O1 Ti1 C8 134.57(10) . . ?
N1 Ti1 C8 109.65(11) . . ?
C3 Ti1 C8 76.88(12) . . ?
C2 Ti1 C8 107.55(14) . . ?
C7 Ti1 C8 34.33(12) . . ?
C4 Ti1 C8 78.37(12) . . ?
C10 Ti1 C8 56.19(11) . . ?
C1 Ti1 C8 131.52(12) . . ?
C6 Ti1 C8 56.28(11) . . ?
C9 Ti1 C8 33.52(12) . . ?
O1 Ti1 C5 113.27(12) . . ?
N1 Ti1 C5 76.47(11) . . ?
C3 Ti1 C5 55.63(13) . . ?
C2 Ti1 C5 56.12(13) . . ?
C7 Ti1 C5 131.66(13) . . ?
C4 Ti1 C5 33.39(13) . . ?
C10 Ti1 C5 146.19(13) . . ?
C1 Ti1 C5 33.94(14) . . ?
C6 Ti1 C5 165.33(12) . . ?
C9 Ti1 C5 116.06(13) . . ?
C8 Ti1 C5 109.92(13) . . ?
Ti2 O1 Ti1 170.06(12) . . ?
C11 N1 Ti1 171.9(2) . . ?
C22 N2 Ti2 174.7(2) . . ?
C23 O2 C26 108.3(3) . . ?
N1 C11 S1 179.8(3) . . ?
N2 C22 S2 178.6(3) . . ?
C10 C6 C7 108.4(3) . . ?
C10 C6 Ti1 73.15(17) . . ?
C7 C6 Ti1 71.73(17) . . ?
C10 C6 H6 125.9 . . ?
C7 C6 H6 125.7 . . ?
Ti1 C6 H6 121.1 . . ?
C17 C21 C20 107.9(3) . . ?
C17 C21 Ti2 74.36(17) . . ?
C20 C21 Ti2 73.96(18) . . ?
C17 C21 H21 126.2 . . ?
C20 C21 H21 126.0 . . ?
Ti2 C21 H21 117.5 . . ?
C18 C17 C21 107.9(3) . . ?
C18 C17 Ti2 73.39(18) . . ?
C21 C17 Ti2 71.37(18) . . ?
C18 C17 H17 126.1 . . ?
C21 C17 H17 126.0 . . ?
Ti2 C17 H17 121.0 . . ?
C30 O3 C27 108.5(3) . . ?
C15 C16 C12 107.7(3) . . ?
C15 C16 Ti2 73.59(19) . . ?
C12 C16 Ti2 72.65(18) . . ?
C15 C16 H16 126.1 . . ?
C12 C16 H16 126.3 . . ?
Ti2 C16 H16 119.8 . . ?
C13 C14 C15 108.6(3) . . ?
C13 C14 Ti2 72.6(2) . . ?
C15 C14 Ti2 72.32(19) . . ?
C13 C14 H14 125.6 . . ?
C15 C14 H14 125.7 . . ?
Ti2 C14 H14 121.3 . . ?
C20 C19 C18 107.8(3) . . ?
C20 C19 Ti2 72.36(19) . . ?
C18 C19 Ti2 72.69(18) . . ?
C20 C19 H19 126.0 . . ?
C18 C19 H19 126.1 . . ?
Ti2 C19 H19 120.7 . . ?
C9 C8 C7 108.0(3) . . ?
C9 C8 Ti1 73.16(18) . . ?
C7 C8 Ti1 71.33(17) . . ?
C9 C8 H8 126.0 . . ?
C7 C8 H8 126.0 . . ?
Ti1 C8 H8 121.3 . . ?
C6 C7 C8 107.6(3) . . ?
C6 C7 Ti1 74.13(17) . . ?
C8 C7 Ti1 74.33(19) . . ?
C6 C7 H7 126.3 . . ?
C8 C7 H7 126.1 . . ?
Ti1 C7 H7 117.3 . . ?
C8 C9 C10 107.7(3) . . ?
C8 C9 Ti1 73.31(17) . . ?
C10 C9 Ti1 72.50(17) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 H9 126.3 . . ?
Ti1 C9 H9 120.1 . . ?
C23 C24 C25 103.0(3) . . ?
C23 C24 H24A 111.4 . . ?
C25 C24 H24A 111.4 . . ?
C23 C24 H24B 110.6 . . ?
C25 C24 H24B 111.1 . . ?
H24A C24 H24B 109.1 . . ?
C13 C12 C16 107.7(3) . . ?
C13 C12 Ti2 74.00(19) . . ?
C16 C12 Ti2 73.10(19) . . ?
C13 C12 H12 126.3 . . ?
C16 C12 H12 126.0 . . ?
Ti2 C12 H12 118.5 . . ?
C26 C25 C24 102.1(3) . . ?
C26 C25 H25A 111.3 . . ?
C24 C25 H25A 111.3 . . ?
C26 C25 H25B 111.8 . . ?
C24 C25 H25B 111.2 . . ?
H25A C25 H25B 109.2 . . ?
C6 C10 C9 108.3(3) . . ?
C6 C10 Ti1 73.44(17) . . ?
C9 C10 Ti1 73.24(17) . . ?
C6 C10 H10 125.8 . . ?
C9 C10 H10 125.9 . . ?
Ti1 C10 H10 119.0 . . ?
C17 C18 C19 108.2(3) . . ?
C17 C18 Ti2 72.89(18) . . ?
C19 C18 Ti2 73.26(18) . . ?
C17 C18 H18 125.8 . . ?
C19 C18 H18 125.9 . . ?
Ti2 C18 H18 119.8 . . ?
C2 C3 C4 109.0(3) . . ?
C2 C3 Ti1 73.3(2) . . ?
C4 C3 Ti1 74.16(19) . . ?
C2 C3 H3 125.5 . . ?
C4 C3 H3 125.5 . . ?
Ti1 C3 H3 118.7 . . ?
C3 C2 C1 108.2(3) . . ?
C3 C2 Ti1 73.02(19) . . ?
C1 C2 Ti1 74.06(19) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 H2 125.9 . . ?
Ti1 C2 H2 119.0 . . ?
C19 C20 C21 108.2(3) . . ?
C19 C20 Ti2 74.03(18) . . ?
C21 C20 Ti2 71.57(19) . . ?
C19 C20 H20 126.0 . . ?
C21 C20 H20 125.9 . . ?
Ti2 C20 H20 120.3 . . ?
C14 C13 C12 108.6(3) . . ?
C14 C13 Ti2 74.3(2) . . ?
C12 C13 Ti2 72.3(2) . . ?
C14 C13 H13 125.8 . . ?
C12 C13 H13 125.6 . . ?
Ti2 C13 H13 119.3 . . ?
C3 C4 C5 108.2(3) . . ?
C3 C4 Ti1 72.23(19) . . ?
C5 C4 Ti1 74.54(19) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Ti1 C4 H4 119.1 . . ?
C4 C5 C1 108.0(3) . . ?
C4 C5 Ti1 72.07(18) . . ?
C1 C5 Ti1 72.21(19) . . ?
C4 C5 H5 126.0 . . ?
C1 C5 H5 126.1 . . ?
Ti1 C5 H5 121.6 . . ?
C14 C15 C16 107.3(3) . . ?
C14 C15 Ti2 74.07(19) . . ?
C16 C15 Ti2 72.43(19) . . ?
C14 C15 H15 126.5 . . ?
C16 C15 H15 126.1 . . ?
Ti2 C15 H15 118.9 . . ?
C2 C1 C5 106.6(3) . . ?
C2 C1 Ti1 71.70(19) . . ?
C5 C1 Ti1 73.85(19) . . ?
C2 C1 H1 126.8 . . ?
C5 C1 H1 126.6 . . ?
Ti1 C1 H1 119.5 . . ?
O2 C26 C25 105.5(3) . . ?
O2 C26 H26A 110.8 . . ?
C25 C26 H26A 111.0 . . ?
O2 C26 H26B 110.5 . . ?
C25 C26 H26B 110.2 . . ?
H26A C26 H26B 108.8 . . ?
O3 C30 C29 110.0(4) . . ?
O3 C30 H30A 109.9 . . ?
C29 C30 H30A 108.9 . . ?
O3 C30 H30B 109.4 . . ?
C29 C30 H30B 110.4 . . ?
H30A C30 H30B 108.2 . . ?
O2 C23 C24 107.6(3) . . ?
O2 C23 H23A 110.0 . . ?
C24 C23 H23A 109.8 . . ?
O2 C23 H23B 110.3 . . ?
C24 C23 H23B 110.7 . . ?
H23A C23 H23B 108.5 . . ?
C29 C28 C27 103.0(4) . . ?
C29 C28 H28A 110.0 . . ?
C27 C28 H28A 111.1 . . ?
C29 C28 H28B 112.2 . . ?
C27 C28 H28B 111.3 . . ?
H28A C28 H28B 109.2 . . ?
O3 C27 C28 107.1(3) . . ?
O3 C27 H27A 110.1 . . ?
C28 C27 H27A 110.2 . . ?
O3 C27 H27B 110.3 . . ?
C28 C27 H27B 110.5 . . ?
H27A C27 H27B 108.6 . . ?
C30 C29 C28 105.4(4) . . ?
C30 C29 H29A 111.4 . . ?
C28 C29 H29A 111.7 . . ?
C30 C29 H29B 110.0 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 108.8 . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        27.30
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.078
_database_code_depnum_ccdc_archive 'CCDC 1019535'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C51 H78 N3 Si6 Ti3'
_chemical_formula_sum            'C51 H78 N3 Si6 Ti3'
_chemical_formula_weight         1045.40

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.5932(12)
_cell_length_b                   14.9250(11)
_cell_length_c                   15.5400(8)
_cell_angle_alpha                74.368(7)
_cell_angle_beta                 83.551(7)
_cell_angle_gamma                61.471(6)
_cell_volume                     2863.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    55479
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_F_000             1110
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.32
_exptl_absorpt_coefficient_mu    0.568
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.235
1 0 0 0.162
-1 0 0 0.016
0 1 0 0.186
0 -1 0 0.163
1 1 0 0.233
-1 -1 0 0.057
1 -1 0 0.174
0 1 1 0.234
0 0 1 0.248
0 -1 -1 0.283


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_reflns_number            52499
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.086
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             11577
_reflns_number_gt                9566
_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       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0216P)²+2.6222P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11577
_refine_ls_number_parameters     587
_refine_ls_number_restraints     1245
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_ref         0.0815
_refine_ls_wR_factor_gt          0.0701
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.087
_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 -0.21245(3) 0.16484(3) 0.73195(2) 0.01591(8) Uani 1 1 d . U . . .
Ti2 Ti 0.05581(3) -0.24927(3) 0.80839(2) 0.01585(8) Uani 1 1 d . U . . .
Ti3 Ti 0.20031(3) 0.03742(3) 0.72103(2) 0.01605(8) Uani 1 1 d . U . . .
Si5 Si 0.42656(4) -0.17954(5) 0.62325(4) 0.02361(12) Uani 1 1 d . U . . .
Si1 Si -0.26030(5) 0.42031(4) 0.55710(4) 0.02457(12) Uani 1 1 d . U . . .
Si4 Si 0.30740(4) -0.40862(4) 0.95552(4) 0.02187(12) Uani 1 1 d . U . . .
Si3 Si -0.17072(5) -0.25799(5) 0.70877(4) 0.03352(15) Uani 1 1 d . U . . .
Si6 Si 0.12240(5) 0.29878(4) 0.78484(4) 0.02345(12) Uani 1 1 d . U . . .
Si2 Si -0.45747(5) 0.16807(5) 0.85980(4) 0.02833(13) Uani 1 1 d . U . . .
C21 C 0.00841(16) -0.21497(16) 0.65528(12) 0.0217(4) Uani 1 1 d . U . . .
H21 H -0.0304 -0.1465 0.6216 0.026 Uiso 1 1 d R U . . .
C13 C -0.33208(16) 0.28271(16) 0.81464(13) 0.0223(4) Uani 1 1 d . U . . .
H13 H -0.3855 0.3466 0.7847 0.027 Uiso 1 1 d R U . . .
C26 C 0.08773(16) -0.24249(15) 0.95305(12) 0.0218(4) Uani 1 1 d . U . . .
H26 H 0.1030 -0.1907 0.9591 0.026 Uiso 1 1 d R U . . .
C41 C 0.19156(16) 0.15263(15) 0.80676(12) 0.0204(4) Uani 1 1 d . U . . .
C17 C -0.03377(17) -0.28021(16) 0.70883(13) 0.0237(4) Uani 1 1 d . U . . .
C9 C -0.33966(15) 0.18809(16) 0.84911(12) 0.0211(4) Uani 1 1 d . U . . .
C33 C 0.31500(15) -0.04459(16) 0.61147(12) 0.0209(4) Uani 1 1 d . U . . .
C25 C 0.16289(15) -0.34360(15) 0.94068(12) 0.0194(4) Uani 1 1 d . U . . .
C1 C -0.26263(15) 0.29186(15) 0.59129(12) 0.0198(4) Uani 1 1 d . U . . .
C10 C -0.24079(16) 0.11275(17) 0.88999(13) 0.0261(4) Uani 1 1 d . U . . .
H10 H -0.2226 0.0432 0.9193 0.031 Uiso 1 1 d R U . . .
C3 C -0.32090(17) 0.16682(16) 0.62952(13) 0.0246(4) Uani 1 1 d . U . . .
H3 H -0.3624 0.1341 0.6507 0.029 Uiso 1 1 d R U . . .
C2 C -0.34793(16) 0.27238(16) 0.62480(13) 0.0218(4) Uani 1 1 d . U . . .
H2 H -0.4117 0.3217 0.6411 0.026 Uiso 1 1 d R U . . .
C42 C 0.15556(18) 0.08320(16) 0.86262(12) 0.0239(4) Uani 1 1 d . U . . .
H42 H 0.0883 0.1035 0.8842 0.029 Uiso 1 1 d R U . . .
C27 C -0.01221(16) -0.23397(17) 0.95448(13) 0.0272(5) Uani 1 1 d . U . . .
H27 H -0.0741 -0.1760 0.9623 0.033 Uiso 1 1 d R U . . .
C5 C -0.18406(16) 0.19553(16) 0.57294(12) 0.0228(4) Uani 1 1 d . U . . .
H5 H -0.1192 0.1845 0.5492 0.027 Uiso 1 1 d R U . . .
C37 C 0.21030(16) -0.00660(16) 0.58239(12) 0.0225(4) Uani 1 1 d . U . . .
H37 H 0.1813 -0.0485 0.5770 0.027 Uiso 1 1 d R U . . .
C32 C 0.37529(18) -0.48471(19) 0.86981(16) 0.0345(5) Uani 1 1 d . U . . .
H32A H 0.3658 -0.4368 0.8121 0.041 Uiso 1 1 d R U . . .
H32B H 0.3467 -0.5305 0.8687 0.041 Uiso 1 1 d R U . . .
H32C H 0.4484 -0.5259 0.8846 0.041 Uiso 1 1 d R U . . .
C12 C -0.23144(17) 0.26507(18) 0.83248(14) 0.0280(5) Uani 1 1 d . U . . .
H12 H -0.2068 0.3144 0.8164 0.034 Uiso 1 1 d R U . . .
C4 C -0.21965(17) 0.12051(16) 0.59610(12) 0.0245(4) Uani 1 1 d . U . . .
H4 H -0.1827 0.0516 0.5905 0.029 Uiso 1 1 d R U . . .
C36 C 0.15807(18) 0.10371(17) 0.56409(13) 0.0304(5) Uani 1 1 d . U . . .
H36 H 0.0896 0.1472 0.5431 0.036 Uiso 1 1 d R U . . .
C29 C 0.10414(17) -0.39474(16) 0.93491(13) 0.0242(4) Uani 1 1 d . U . . .
H29 H 0.1321 -0.4626 0.9273 0.029 Uiso 1 1 d R U . . .
C34 C 0.32278(18) 0.04696(17) 0.61023(13) 0.0280(5) Uani 1 1 d . U . . .
H34 H 0.3823 0.0474 0.6257 0.034 Uiso 1 1 d R U . . .
C40 C 0.37784(18) -0.27423(18) 0.62354(16) 0.0320(5) Uani 1 1 d . U . . .
H40A H 0.4360 -0.3424 0.6254 0.038 Uiso 1 1 d R U . . .
H40B H 0.3368 -0.2508 0.5703 0.038 Uiso 1 1 d R U . . .
H40C H 0.3357 -0.2784 0.6750 0.038 Uiso 1 1 d R U . . .
C30 C 0.35126(17) -0.30894(17) 0.94902(15) 0.0279(4) Uani 1 1 d . U . . .
H30A H 0.4254 -0.3435 0.9588 0.033 Uiso 1 1 d R U . . .
H30B H 0.3171 -0.2709 0.9939 0.033 Uiso 1 1 d R U . . .
H30C H 0.3339 -0.2608 0.8910 0.033 Uiso 1 1 d R U . . .
C46 C 0.17206(19) 0.33245(18) 0.87148(15) 0.0321(5) Uani 1 1 d . U . . .
H46A H 0.1172 0.3944 0.8869 0.038 Uiso 1 1 d R U . . .
H46B H 0.2296 0.3453 0.8482 0.038 Uiso 1 1 d R U . . .
H46C H 0.1947 0.2749 0.9238 0.038 Uiso 1 1 d R U . . .
C35 C 0.2271(2) 0.13687(17) 0.58251(13) 0.0324(5) Uani 1 1 d . U . . .
H35 H 0.2122 0.2061 0.5772 0.039 Uiso 1 1 d R U . . .
C39 C 0.51108(18) -0.1714(2) 0.52503(15) 0.0364(5) Uani 1 1 d . U . . .
H39A H 0.5440 -0.1308 0.5309 0.044 Uiso 1 1 d R U . . .
H39B H 0.4691 -0.1380 0.4712 0.044 Uiso 1 1 d R U . . .
H39C H 0.5636 -0.2409 0.5225 0.044 Uiso 1 1 d R U . . .
C28 C -0.00255(17) -0.32775(18) 0.94223(13) 0.0291(5) Uani 1 1 d . U . . .
H28 H -0.0570 -0.3427 0.9397 0.035 Uiso 1 1 d R U . . .
C31 C 0.33838(18) -0.50285(18) 1.06829(15) 0.0330(5) Uani 1 1 d . U . . .
H31A H 0.4087 -0.5254 1.0854 0.040 Uiso 1 1 d R U . . .
H31B H 0.3310 -0.5628 1.0663 0.040 Uiso 1 1 d R U . . .
H31C H 0.2913 -0.4686 1.1111 0.040 Uiso 1 1 d R U . . .
C38 C 0.50631(18) -0.22563(19) 0.72675(15) 0.0344(5) Uani 1 1 d . U . . .
H38A H 0.5295 -0.1756 0.7277 0.041 Uiso 1 1 d R U . . .
H38B H 0.5657 -0.2928 0.7275 0.041 Uiso 1 1 d R U . . .
H38C H 0.4648 -0.2322 0.7783 0.041 Uiso 1 1 d R U . . .
C44 C 0.32491(19) -0.01852(18) 0.83464(15) 0.0357(5) Uani 1 1 d . U . . .
H44 H 0.3896 -0.0767 0.8337 0.043 Uiso 1 1 d R U . . .
C18 C 0.05436(19) -0.37628(17) 0.74645(14) 0.0312(5) Uani 1 1 d . U . . .
H18 H 0.0516 -0.4350 0.7841 0.037 Uiso 1 1 d R U . . .
C11 C -0.17529(17) 0.15876(19) 0.87924(13) 0.0298(5) Uani 1 1 d . U . . .
H11 H -0.1064 0.1251 0.8994 0.036 Uiso 1 1 d R U . . .
C48 C -0.02018(18) 0.34606(18) 0.79800(16) 0.0330(5) Uani 1 1 d . U . . .
H48A H -0.0558 0.4216 0.7845 0.040 Uiso 1 1 d R U . . .
H48B H -0.0338 0.3182 0.8585 0.040 Uiso 1 1 d R U . . .
H48C H -0.0446 0.3227 0.7580 0.040 Uiso 1 1 d R U . . .
C22 C -0.26212(19) -0.1166(2) 0.66369(16) 0.0356(5) Uani 1 1 d . U . . .
H22A H -0.3318 -0.1073 0.6625 0.043 Uiso 1 1 d R U . . .
H22B H -0.2424 -0.0934 0.6041 0.043 Uiso 1 1 d R U . . .
H22C H -0.2593 -0.0761 0.7010 0.043 Uiso 1 1 d R U . . .
C6 C -0.3150(2) 0.49547(18) 0.64469(17) 0.0410(6) Uani 1 1 d . U . . .
H6A H -0.3800 0.4961 0.6644 0.049 Uiso 1 1 d R U . . .
H6B H -0.3265 0.5664 0.6203 0.049 Uiso 1 1 d R U . . .
H6C H -0.2668 0.4627 0.6944 0.049 Uiso 1 1 d R U . . .
C20 C 0.11753(18) -0.26992(19) 0.66097(14) 0.0304(5) Uani 1 1 d . U . . .
H20 H 0.1629 -0.2447 0.6317 0.037 Uiso 1 1 d R U . . .
C14 C -0.52257(19) 0.1998(2) 0.96571(15) 0.0390(6) Uani 1 1 d . U . . .
H14A H -0.5810 0.1855 0.9749 0.047 Uiso 1 1 d R U . . .
H14B H -0.5464 0.2729 0.9618 0.047 Uiso 1 1 d R U . . .
H14C H -0.4739 0.1575 1.0149 0.047 Uiso 1 1 d R U . . .
C43 C 0.2370(2) -0.01997(17) 0.87943(13) 0.0340(5) Uani 1 1 d . U . . .
H43 H 0.2332 -0.0794 0.9144 0.041 Uiso 1 1 d R U . . .
C45 C 0.29788(17) 0.08685(17) 0.79139(14) 0.0281(5) Uani 1 1 d . U . . .
H45 H 0.3428 0.1100 0.7578 0.034 Uiso 1 1 d R U . . .
C7 C -0.3449(2) 0.50064(19) 0.45465(16) 0.0393(6) Uani 1 1 d . U . . .
H7A H -0.3228 0.4611 0.4100 0.047 Uiso 1 1 d R U . . .
H7B H -0.3394 0.5644 0.4319 0.047 Uiso 1 1 d R U . . .
H7C H -0.4161 0.5176 0.4695 0.047 Uiso 1 1 d R U . . .
C47 C 0.1483(2) 0.36458(18) 0.67172(15) 0.0394(6) Uani 1 1 d . U . . .
H47A H 0.1065 0.3650 0.6279 0.047 Uiso 1 1 d R U . . .
H47B H 0.2207 0.3270 0.6586 0.047 Uiso 1 1 d R U . . .
H47C H 0.1309 0.4357 0.6703 0.047 Uiso 1 1 d R U . . .
C15 C -0.55190(18) 0.2576(2) 0.76504(16) 0.0395(6) Uani 1 1 d . U . . .
H15A H -0.5247 0.2341 0.7115 0.047 Uiso 1 1 d R U . . .
H15B H -0.5622 0.3280 0.7565 0.047 Uiso 1 1 d R U . . .
H15C H -0.6173 0.2567 0.7784 0.047 Uiso 1 1 d R U . . .
C23 C -0.2125(2) -0.3037(3) 0.82260(19) 0.0702(11) Uani 1 1 d . U . . .
H23A H -0.1622 -0.3749 0.8486 0.084 Uiso 1 1 d R U . . .
H23B H -0.2793 -0.3004 0.8186 0.084 Uiso 1 1 d R U . . .
H23C H -0.2176 -0.2591 0.8593 0.084 Uiso 1 1 d R U . . .
C8 C -0.12322(18) 0.39555(19) 0.53296(16) 0.0356(5) Uani 1 1 d . U . . .
H8A H -0.0789 0.3460 0.5833 0.043 Uiso 1 1 d R U . . .
H8B H -0.1201 0.4605 0.5220 0.043 Uiso 1 1 d R U . . .
H8C H -0.1002 0.3676 0.4812 0.043 Uiso 1 1 d R U . . .
C19 C 0.14628(19) -0.37012(19) 0.71860(15) 0.0357(5) Uani 1 1 d . U . . .
H19 H 0.2140 -0.4227 0.7350 0.043 Uiso 1 1 d R U . . .
C16 C -0.4173(3) 0.0283(2) 0.8657(2) 0.0586(8) Uani 1 1 d . U . . .
H16A H -0.3840 0.0116 0.8111 0.070 Uiso 1 1 d R U . . .
H16B H -0.4777 0.0173 0.8736 0.070 Uiso 1 1 d R U . . .
H16C H -0.3695 -0.0164 0.9151 0.070 Uiso 1 1 d R U . . .
C24 C -0.1733(3) -0.3368(2) 0.6350(2) 0.0574(8) Uani 1 1 d . U . . .
H24A H -0.1391 -0.4102 0.6652 0.069 Uiso 1 1 d R U . . .
H24B H -0.1375 -0.3249 0.5809 0.069 Uiso 1 1 d R U . . .
H24C H -0.2442 -0.3160 0.6209 0.069 Uiso 1 1 d R U . . .
N1A N -0.0662(13) -0.0940(12) 0.7841(16) 0.0172(13) Uani 0.508(11) 1 d D U P A
1
N2A N 0.1797(12) -0.1044(10) 0.7592(13) 0.0168(12) Uani 0.508(11) 1 d D U P A 1
N3A N -0.0518(11) 0.1401(18) 0.7190(16) 0.0183(9) Uani 0.508(11) 1 d D U P A 1
C49A C -0.1238(17) -0.0049(15) 0.766(2) 0.0180(13) Uani 0.508(11) 1 d D U P A 1
C50A C 0.1359(15) -0.1554(14) 0.7758(17) 0.0167(12) Uani 0.508(11) 1 d D U P A
1
C51A C 0.0381(13) 0.111(2) 0.7166(19) 0.0181(9) Uani 0.508(11) 1 d D U P A 1
N1B N -0.1356(15) -0.0029(13) 0.7662(17) 0.0180(13) Uani 0.492(11) 1 d D U P A
2
N2B N 0.1491(12) -0.1651(12) 0.7768(15) 0.0167(12) Uani 0.492(11) 1 d D U P A 2
N3B N 0.0288(11) 0.1195(17) 0.7175(16) 0.0181(9) Uani 0.492(11) 1 d D U P A 2
C49B C -0.0788(16) -0.0919(16) 0.783(2) 0.0172(13) Uani 0.492(11) 1 d D U P A 2
C50B C 0.1660(15) -0.0934(13) 0.7615(16) 0.0168(12) Uani 0.492(11) 1 d D U P A
2
C51B C -0.0611(14) 0.148(2) 0.720(2) 0.0183(9) Uani 0.492(11) 1 d D U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 C51B 2.09(2) . ?
Ti1 N1B 2.131(17) . ?
Ti1 C49A 2.162(19) . ?
Ti1 N3A 2.187(16) . ?
Ti1 C12 2.3497(19) . ?
Ti1 C2 2.3506(19) . ?
Ti1 C3 2.3527(19) . ?
Ti1 C13 2.3610(19) . ?
Ti1 C11 2.379(2) . ?
Ti1 C1 2.3893(19) . ?
Ti1 C4 2.4032(19) . ?
Ti1 C5 2.4143(19) . ?
Ti2 N1A 2.103(14) . ?
Ti2 C50A 2.152(15) . ?
Ti2 C49B 2.190(17) . ?
Ti2 N2B 2.197(13) . ?
Ti2 C18 2.355(2) . ?
Ti2 C19 2.369(2) . ?
Ti2 C29 2.3717(19) . ?
Ti2 C28 2.380(2) . ?
Ti2 C26 2.3839(19) . ?
Ti2 C25 2.3896(19) . ?
Ti2 C17 2.3942(19) . ?
Ti2 C27 2.3975(19) . ?
Ti3 C51A 2.080(17) . ?
Ti3 C50B 2.159(15) . ?
Ti3 N2A 2.194(12) . ?
Ti3 N3B 2.198(14) . ?
Ti3 C45 2.357(2) . ?
Ti3 C44 2.366(2) . ?
Ti3 C34 2.366(2) . ?
Ti3 C35 2.373(2) . ?
Ti3 C37 2.3865(19) . ?
Ti3 C33 2.3925(19) . ?
Ti3 C41 2.3947(19) . ?
Ti3 C36 2.400(2) . ?
Si5 C40 1.860(2) . ?
Si5 C38 1.864(2) . ?
Si5 C33 1.865(2) . ?
Si5 C39 1.867(2) . ?
Si1 C1 1.862(2) . ?
Si1 C6 1.863(2) . ?
Si1 C8 1.865(2) . ?
Si1 C7 1.870(2) . ?
Si4 C30 1.857(2) . ?
Si4 C25 1.864(2) . ?
Si4 C32 1.868(2) . ?
Si4 C31 1.870(2) . ?
Si3 C22 1.856(3) . ?
Si3 C17 1.863(2) . ?
Si3 C23 1.863(3) . ?
Si3 C24 1.865(3) . ?
Si6 C48 1.857(2) . ?
Si6 C41 1.862(2) . ?
Si6 C47 1.863(2) . ?
Si6 C46 1.877(2) . ?
Si2 C16 1.857(3) . ?
Si2 C9 1.863(2) . ?
Si2 C14 1.864(2) . ?
Si2 C15 1.868(2) . ?
C21 C20 1.400(3) . ?
C21 C17 1.428(3) . ?
C21 H21 0.9300 . ?
C13 C12 1.409(3) . ?
C13 C9 1.422(3) . ?
C13 H13 0.9299 . ?
C26 C27 1.400(3) . ?
C26 C25 1.430(3) . ?
C26 H26 0.9299 . ?
C41 C45 1.420(3) . ?
C41 C42 1.427(3) . ?
C17 C18 1.417(3) . ?
C9 C10 1.422(3) . ?
C33 C34 1.419(3) . ?
C33 C37 1.432(3) . ?
C25 C29 1.416(3) . ?
C1 C2 1.423(3) . ?
C1 C5 1.427(3) . ?
C10 C11 1.394(3) . ?
C10 H10 0.9300 . ?
C3 C4 1.406(3) . ?
C3 C2 1.412(3) . ?
C3 H3 0.9300 . ?
C2 H2 0.9299 . ?
C42 C43 1.399(3) . ?
C42 H42 0.9299 . ?
C27 C28 1.401(3) . ?
C27 H27 0.9300 . ?
C5 C4 1.396(3) . ?
C5 H5 0.9300 . ?
C37 C36 1.404(3) . ?
C37 H37 0.9301 . ?
C32 H32A 0.9601 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C12 C11 1.410(3) . ?
C12 H12 0.9301 . ?
C4 H4 0.9301 . ?
C36 C35 1.399(3) . ?
C36 H36 0.9300 . ?
C29 C28 1.404(3) . ?
C29 H29 0.9300 . ?
C34 C35 1.404(3) . ?
C34 H34 0.9301 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9601 . ?
C46 H46C 0.9600 . ?
C35 H35 0.9299 . ?
C39 H39A 0.9599 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9601 . ?
C28 H28 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9601 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9601 . ?
C44 C43 1.395(4) . ?
C44 C45 1.406(3) . ?
C44 H44 0.9300 . ?
C18 C19 1.400(3) . ?
C18 H18 0.9300 . ?
C11 H11 0.9300 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9601 . ?
C48 H48C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9599 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9599 . ?
C6 H6C 0.9600 . ?
C20 C19 1.406(3) . ?
C20 H20 0.9300 . ?
C14 H14A 0.9599 . ?
C14 H14B 0.9601 . ?
C14 H14C 0.9600 . ?
C43 H43 0.9300 . ?
C45 H45 0.9300 . ?
C7 H7A 0.9601 . ?
C7 H7B 0.9601 . ?
C7 H7C 0.9601 . ?
C47 H47A 0.9601 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C15 H15A 0.9599 . ?
C15 H15B 0.9601 . ?
C15 H15C 0.9601 . ?
C23 H23A 0.9599 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9599 . ?
C19 H19 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9601 . ?
C16 H16C 0.9599 . ?
C24 H24A 0.9601 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
N1A C49A 1.157(10) . ?
N2A C50A 1.173(11) . ?
N3A C51A 1.169(10) . ?
N1B C49B 1.154(10) . ?
N2B C50B 1.167(11) . ?
N3B C51B 1.171(11) . ?

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
C51B Ti1 N1B 84.4(10) . . ?
C49A Ti1 N3A 77.9(9) . . ?
C51B Ti1 C12 83.6(9) . . ?
N1B Ti1 C12 123.3(7) . . ?
C49A Ti1 C12 122.3(8) . . ?
N3A Ti1 C12 85.6(7) . . ?
C51B Ti1 C2 125.8(8) . . ?
N1B Ti1 C2 125.0(7) . . ?
C49A Ti1 C2 127.7(8) . . ?
N3A Ti1 C2 126.6(6) . . ?
C12 Ti1 C2 106.49(8) . . ?
C51B Ti1 C3 131.3(8) . . ?
N1B Ti1 C3 90.0(7) . . ?
C49A Ti1 C3 92.9(8) . . ?
N3A Ti1 C3 130.1(7) . . ?
C12 Ti1 C3 136.29(8) . . ?
C2 Ti1 C3 34.94(7) . . ?
C51B Ti1 C13 117.6(9) . . ?
N1B Ti1 C13 129.6(7) . . ?
C49A Ti1 C13 131.6(8) . . ?
N3A Ti1 C13 119.8(7) . . ?
C12 Ti1 C13 34.81(7) . . ?
C2 Ti1 C13 80.21(7) . . ?
C3 Ti1 C13 102.96(7) . . ?
C51B Ti1 C11 77.9(8) . . ?
N1B Ti1 C11 88.6(7) . . ?
C49A Ti1 C11 87.7(8) . . ?
N3A Ti1 C11 78.7(6) . . ?
C12 Ti1 C11 34.68(8) . . ?
C2 Ti1 C11 137.25(7) . . ?
C3 Ti1 C11 150.56(8) . . ?
C13 Ti1 C11 57.13(7) . . ?
C51B Ti1 C1 91.0(8) . . ?
N1B Ti1 C1 132.1(7) . . ?
C49A Ti1 C1 131.7(8) . . ?
N3A Ti1 C1 91.9(6) . . ?
C12 Ti1 C1 103.32(7) . . ?
C2 Ti1 C1 34.92(7) . . ?
C3 Ti1 C1 58.47(7) . . ?
C13 Ti1 C1 94.56(7) . . ?
C11 Ti1 C1 136.87(8) . . ?
C51B Ti1 C4 98.1(9) . . ?
N1B Ti1 C4 75.9(7) . . ?
C49A Ti1 C4 76.8(8) . . ?
N3A Ti1 C4 96.6(7) . . ?
C12 Ti1 C4 160.67(8) . . ?
C2 Ti1 C4 56.99(7) . . ?
C3 Ti1 C4 34.37(7) . . ?
C13 Ti1 C4 135.71(7) . . ?
C11 Ti1 C4 164.43(8) . . ?
C1 Ti1 C4 57.51(7) . . ?
C51B Ti1 C5 76.2(8) . . ?
N1B Ti1 C5 98.9(7) . . ?
C49A Ti1 C5 97.9(8) . . ?
N3A Ti1 C5 75.7(6) . . ?
C12 Ti1 C5 130.82(8) . . ?
C2 Ti1 C5 56.74(7) . . ?
C3 Ti1 C5 56.92(7) . . ?
C13 Ti1 C5 129.10(7) . . ?
C11 Ti1 C5 152.03(8) . . ?
C1 Ti1 C5 34.55(7) . . ?
C4 Ti1 C5 33.69(7) . . ?
N1A Ti2 C50A 76.6(8) . . ?
C49B Ti2 N2B 85.0(8) . . ?
N1A Ti2 C18 121.9(6) . . ?
C50A Ti2 C18 133.6(7) . . ?
C49B Ti2 C18 118.7(8) . . ?
N2B Ti2 C18 131.1(6) . . ?
N1A Ti2 C19 134.2(7) . . ?
C50A Ti2 C19 100.6(6) . . ?
C49B Ti2 C19 133.2(8) . . ?
N2B Ti2 C19 97.5(5) . . ?
C18 Ti2 C19 34.49(8) . . ?
N1A Ti2 C29 132.6(6) . . ?
C50A Ti2 C29 121.9(6) . . ?
C49B Ti2 C29 131.2(8) . . ?
N2B Ti2 C29 118.8(5) . . ?
C18 Ti2 C29 78.96(7) . . ?
C19 Ti2 C29 88.28(8) . . ?
N1A Ti2 C28 100.3(6) . . ?
C50A Ti2 C28 135.4(7) . . ?
C49B Ti2 C28 98.1(7) . . ?
N2B Ti2 C28 135.1(6) . . ?
C18 Ti2 C28 86.44(8) . . ?
C19 Ti2 C28 111.29(9) . . ?
C29 Ti2 C28 34.37(8) . . ?
N1A Ti2 C26 91.0(7) . . ?
C50A Ti2 C26 78.5(7) . . ?
C49B Ti2 C26 92.6(8) . . ?
N2B Ti2 C26 78.2(6) . . ?
C18 Ti2 C26 135.70(7) . . ?
C19 Ti2 C26 133.85(7) . . ?
C29 Ti2 C26 56.76(7) . . ?
C28 Ti2 C26 56.89(7) . . ?
N1A Ti2 C25 125.9(7) . . ?
C50A Ti2 C25 87.5(6) . . ?
C49B Ti2 C25 127.4(8) . . ?
N2B Ti2 C25 84.7(5) . . ?
C18 Ti2 C25 106.54(7) . . ?
C19 Ti2 C25 99.25(7) . . ?
C29 Ti2 C25 34.60(7) . . ?
C28 Ti2 C25 57.89(7) . . ?
C26 Ti2 C25 34.86(6) . . ?
N1A Ti2 C17 87.3(6) . . ?
C50A Ti2 C17 128.0(7) . . ?
C49B Ti2 C17 84.2(8) . . ?
N2B Ti2 C17 129.0(6) . . ?
C18 Ti2 C17 34.70(7) . . ?
C19 Ti2 C17 58.04(8) . . ?
C29 Ti2 C17 105.44(7) . . ?
C28 Ti2 C17 95.77(7) . . ?
C26 Ti2 C17 151.85(7) . . ?
C25 Ti2 C17 138.44(7) . . ?
N1A Ti2 C27 77.1(7) . . ?
C50A Ti2 C27 105.1(7) . . ?
C49B Ti2 C27 76.5(8) . . ?
N2B Ti2 C27 106.4(6) . . ?
C18 Ti2 C27 119.94(8) . . ?
C19 Ti2 C27 143.89(8) . . ?
C29 Ti2 C27 56.63(7) . . ?
C28 Ti2 C27 34.11(8) . . ?
C26 Ti2 C27 34.06(7) . . ?
C25 Ti2 C27 57.64(7) . . ?
C17 Ti2 C27 119.00(7) . . ?
C51A Ti3 N2A 82.0(9) . . ?
C50B Ti3 N3B 78.7(8) . . ?
C51A Ti3 C45 123.5(8) . . ?
C50B Ti3 C45 131.6(6) . . ?
N2A Ti3 C45 130.2(5) . . ?
N3B Ti3 C45 121.9(7) . . ?
C51A Ti3 C44 133.5(8) . . ?
C50B Ti3 C44 98.0(6) . . ?
N2A Ti3 C44 95.9(5) . . ?
N3B Ti3 C44 132.6(7) . . ?
C45 Ti3 C44 34.65(8) . . ?
C51A Ti3 C34 131.3(8) . . ?
C50B Ti3 C34 123.3(6) . . ?
N2A Ti3 C34 118.9(5) . . ?
N3B Ti3 C34 131.2(6) . . ?
C45 Ti3 C34 78.23(8) . . ?
C44 Ti3 C34 90.41(9) . . ?
C51A Ti3 C35 98.3(7) . . ?
C50B Ti3 C35 135.2(7) . . ?
N2A Ti3 C35 133.4(5) . . ?
N3B Ti3 C35 97.9(6) . . ?
C45 Ti3 C35 88.39(8) . . ?
C44 Ti3 C35 114.95(9) . . ?
C34 Ti3 C35 34.45(8) . . ?
C51A Ti3 C37 91.8(8) . . ?
C50B Ti3 C37 78.5(7) . . ?
N2A Ti3 C37 76.5(5) . . ?
N3B Ti3 C37 93.0(7) . . ?
C45 Ti3 C37 134.99(7) . . ?
C44 Ti3 C37 133.10(8) . . ?
C34 Ti3 C37 56.86(7) . . ?
C35 Ti3 C37 56.94(7) . . ?
C51A Ti3 C33 126.7(8) . . ?
C50B Ti3 C33 88.7(6) . . ?
N2A Ti3 C33 84.5(5) . . ?
N3B Ti3 C33 127.9(7) . . ?
C45 Ti3 C33 104.27(7) . . ?
C44 Ti3 C33 99.01(8) . . ?
C34 Ti3 C33 34.69(7) . . ?
C35 Ti3 C33 57.99(7) . . ?
C37 Ti3 C33 34.86(7) . . ?
C51A Ti3 C41 88.8(8) . . ?
C50B Ti3 C41 128.8(6) . . ?
N2A Ti3 C41 131.3(5) . . ?
N3B Ti3 C41 87.1(7) . . ?
C45 Ti3 C41 34.76(7) . . ?
C44 Ti3 C41 58.10(7) . . ?
C34 Ti3 C41 102.98(7) . . ?
C35 Ti3 C41 95.15(7) . . ?
C37 Ti3 C41 151.88(7) . . ?
C33 Ti3 C41 135.56(7) . . ?
C51A Ti3 C36 76.3(8) . . ?
C50B Ti3 C36 104.2(7) . . ?
N2A Ti3 C36 104.1(5) . . ?
N3B Ti3 C36 76.7(6) . . ?
C45 Ti3 C36 122.24(8) . . ?
C44 Ti3 C36 146.74(9) . . ?
C34 Ti3 C36 56.70(8) . . ?
C35 Ti3 C36 34.08(8) . . ?
C37 Ti3 C36 34.10(7) . . ?
C33 Ti3 C36 57.67(7) . . ?
C41 Ti3 C36 119.93(7) . . ?
C40 Si5 C38 109.23(11) . . ?
C40 Si5 C33 110.05(10) . . ?
C38 Si5 C33 112.53(10) . . ?
C40 Si5 C39 110.68(11) . . ?
C38 Si5 C39 108.11(11) . . ?
C33 Si5 C39 106.20(10) . . ?
C1 Si1 C6 111.69(10) . . ?
C1 Si1 C8 108.86(10) . . ?
C6 Si1 C8 110.54(12) . . ?
C1 Si1 C7 107.80(10) . . ?
C6 Si1 C7 107.40(12) . . ?
C8 Si1 C7 110.50(11) . . ?
C30 Si4 C25 110.21(9) . . ?
C30 Si4 C32 109.79(11) . . ?
C25 Si4 C32 111.37(10) . . ?
C30 Si4 C31 110.70(10) . . ?
C25 Si4 C31 106.29(10) . . ?
C32 Si4 C31 108.43(11) . . ?
C22 Si3 C17 110.92(10) . . ?
C22 Si3 C23 109.02(15) . . ?
C17 Si3 C23 112.12(11) . . ?
C22 Si3 C24 109.78(12) . . ?
C17 Si3 C24 106.03(13) . . ?
C23 Si3 C24 108.89(16) . . ?
C48 Si6 C41 109.84(10) . . ?
C48 Si6 C47 109.60(12) . . ?
C41 Si6 C47 112.75(10) . . ?
C48 Si6 C46 109.22(11) . . ?
C41 Si6 C46 106.35(10) . . ?
C47 Si6 C46 108.98(11) . . ?
C16 Si2 C9 109.48(12) . . ?
C16 Si2 C14 109.05(14) . . ?
C9 Si2 C14 107.87(10) . . ?
C16 Si2 C15 110.81(14) . . ?
C9 Si2 C15 111.26(10) . . ?
C14 Si2 C15 108.29(11) . . ?
C20 C21 C17 109.62(19) . . ?
C20 C21 Ti2 73.33(11) . . ?
C17 C21 Ti2 72.32(11) . . ?
C20 C21 H21 125.0 . . ?
C17 C21 H21 125.4 . . ?
Ti2 C21 H21 120.9 . . ?
C12 C13 C9 109.76(18) . . ?
C12 C13 Ti1 72.16(11) . . ?
C9 C13 Ti1 74.90(11) . . ?
C12 C13 H13 125.2 . . ?
C9 C13 H13 125.1 . . ?
Ti1 C13 H13 119.4 . . ?
C27 C26 C25 109.23(18) . . ?
C27 C26 Ti2 73.50(11) . . ?
C25 C26 Ti2 72.78(10) . . ?
C27 C26 H26 125.5 . . ?
C25 C26 H26 125.3 . . ?
Ti2 C26 H26 120.0 . . ?
C45 C41 C42 104.99(18) . . ?
C45 C41 Si6 127.77(15) . . ?
C42 C41 Si6 125.60(15) . . ?
C45 C41 Ti3 71.16(11) . . ?
C42 C41 Ti3 73.20(11) . . ?
Si6 C41 Ti3 131.30(10) . . ?
C18 C17 C21 104.87(19) . . ?
C18 C17 Si3 126.03(16) . . ?
C21 C17 Si3 127.67(16) . . ?
C18 C17 Ti2 71.14(11) . . ?
C21 C17 Ti2 73.04(11) . . ?
Si3 C17 Ti2 130.61(10) . . ?
C10 C9 C13 105.20(18) . . ?
C10 C9 Si2 124.98(16) . . ?
C13 C9 Si2 128.93(15) . . ?
C10 C9 Ti1 72.99(11) . . ?
C13 C9 Ti1 70.51(11) . . ?
Si2 C9 Ti1 129.28(9) . . ?
C34 C33 C37 105.07(18) . . ?
C34 C33 Si5 125.62(16) . . ?
C37 C33 Si5 127.97(15) . . ?
C34 C33 Ti3 71.64(11) . . ?
C37 C33 Ti3 72.34(11) . . ?
Si5 C33 Ti3 130.60(10) . . ?
C29 C25 C26 105.18(18) . . ?
C29 C25 Si4 125.34(15) . . ?
C26 C25 Si4 128.08(15) . . ?
C29 C25 Ti2 72.01(11) . . ?
C26 C25 Ti2 72.35(10) . . ?
Si4 C25 Ti2 130.54(9) . . ?
C2 C1 C5 105.27(17) . . ?
C2 C1 Si1 128.08(15) . . ?
C5 C1 Si1 125.70(15) . . ?
C2 C1 Ti1 71.05(11) . . ?
C5 C1 Ti1 73.68(11) . . ?
Si1 C1 Ti1 128.43(9) . . ?
C11 C10 C9 109.76(19) . . ?
C11 C10 Ti1 71.52(11) . . ?
C9 C10 Ti1 72.83(11) . . ?
C11 C10 H10 125.2 . . ?
C9 C10 H10 125.0 . . ?
Ti1 C10 H10 122.0 . . ?
C4 C3 C2 107.22(18) . . ?
C4 C3 Ti1 74.78(11) . . ?
C2 C3 Ti1 72.45(11) . . ?
C4 C3 H3 126.4 . . ?
C2 C3 H3 126.4 . . ?
Ti1 C3 H3 118.4 . . ?
C3 C2 C1 109.58(18) . . ?
C3 C2 Ti1 72.61(11) . . ?
C1 C2 Ti1 74.03(11) . . ?
C3 C2 H2 125.2 . . ?
C1 C2 H2 125.2 . . ?
Ti1 C2 H2 119.8 . . ?
C43 C42 C41 109.4(2) . . ?
C43 C42 Ti3 73.16(11) . . ?
C41 C42 Ti3 72.23(11) . . ?
C43 C42 H42 125.4 . . ?
C41 C42 H42 125.2 . . ?
Ti3 C42 H42 120.7 . . ?
C26 C27 C28 108.18(19) . . ?
C26 C27 Ti2 72.44(11) . . ?
C28 C27 Ti2 72.26(12) . . ?
C26 C27 H27 125.7 . . ?
C28 C27 H27 126.1 . . ?
Ti2 C27 H27 121.2 . . ?
C4 C5 C1 109.50(18) . . ?
C4 C5 Ti1 72.71(11) . . ?
C1 C5 Ti1 71.76(11) . . ?
C4 C5 H5 125.3 . . ?
C1 C5 H5 125.2 . . ?
Ti1 C5 H5 121.9 . . ?
C36 C37 C33 109.24(19) . . ?
C36 C37 Ti3 73.49(11) . . ?
C33 C37 Ti3 72.80(11) . . ?
C36 C37 H37 125.4 . . ?
C33 C37 H37 125.3 . . ?
Ti3 C37 H37 119.6 . . ?
Si4 C32 H32A 109.5 . . ?
Si4 C32 H32B 109.6 . . ?
H32A C32 H32B 109.5 . . ?
Si4 C32 H32C 109.4 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C13 C12 C11 107.03(19) . . ?
C13 C12 Ti1 73.03(11) . . ?
C11 C12 Ti1 73.81(12) . . ?
C13 C12 H12 126.4 . . ?
C11 C12 H12 126.6 . . ?
Ti1 C12 H12 118.7 . . ?
C5 C4 C3 108.39(18) . . ?
C5 C4 Ti1 73.59(11) . . ?
C3 C4 Ti1 70.85(11) . . ?
C5 C4 H4 125.9 . . ?
C3 C4 H4 125.7 . . ?
Ti1 C4 H4 121.4 . . ?
C35 C36 C37 108.1(2) . . ?
C35 C36 Ti3 71.90(12) . . ?
C37 C36 Ti3 72.41(11) . . ?
C35 C36 H36 125.9 . . ?
C37 C36 H36 126.0 . . ?
Ti3 C36 H36 121.7 . . ?
C28 C29 C25 109.90(18) . . ?
C28 C29 Ti2 73.14(12) . . ?
C25 C29 Ti2 73.39(11) . . ?
C28 C29 H29 125.1 . . ?
C25 C29 H29 125.0 . . ?
Ti2 C29 H29 120.0 . . ?
C35 C34 C33 109.9(2) . . ?
C35 C34 Ti3 73.05(12) . . ?
C33 C34 Ti3 73.67(11) . . ?
C35 C34 H34 125.0 . . ?
C33 C34 H34 125.1 . . ?
Ti3 C34 H34 119.7 . . ?
Si5 C40 H40A 109.4 . . ?
Si5 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si5 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si4 C30 H30A 109.5 . . ?
Si4 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si4 C30 H30C 109.4 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si6 C46 H46A 109.4 . . ?
Si6 C46 H46B 109.6 . . ?
H46A C46 H46B 109.5 . . ?
Si6 C46 H46C 109.4 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C36 C35 C34 107.72(19) . . ?
C36 C35 Ti3 74.02(12) . . ?
C34 C35 Ti3 72.50(11) . . ?
C36 C35 H35 126.1 . . ?
C34 C35 H35 126.2 . . ?
Ti3 C35 H35 119.3 . . ?
Si5 C39 H39A 109.4 . . ?
Si5 C39 H39B 109.4 . . ?
H39A C39 H39B 109.5 . . ?
Si5 C39 H39C 109.6 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C27 C28 C29 107.50(19) . . ?
C27 C28 Ti2 73.62(12) . . ?
C29 C28 Ti2 72.49(11) . . ?
C27 C28 H28 126.1 . . ?
C29 C28 H28 126.4 . . ?
Ti2 C28 H28 119.7 . . ?
Si4 C31 H31A 109.5 . . ?
Si4 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si4 C31 H31C 109.4 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si5 C38 H38A 109.3 . . ?
Si5 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si5 C38 H38C 109.6 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C43 C44 C45 107.5(2) . . ?
C43 C44 Ti3 74.70(13) . . ?
C45 C44 Ti3 72.33(12) . . ?
C43 C44 H44 126.2 . . ?
C45 C44 H44 126.3 . . ?
Ti3 C44 H44 118.8 . . ?
C19 C18 C17 110.2(2) . . ?
C19 C18 Ti2 73.29(12) . . ?
C17 C18 Ti2 74.15(11) . . ?
C19 C18 H18 124.9 . . ?
C17 C18 H18 124.9 . . ?
Ti2 C18 H18 119.4 . . ?
C10 C11 C12 108.23(19) . . ?
C10 C11 Ti1 74.73(11) . . ?
C12 C11 Ti1 71.51(11) . . ?
C10 C11 H11 125.8 . . ?
C12 C11 H11 125.9 . . ?
Ti1 C11 H11 119.6 . . ?
Si6 C48 H48A 109.6 . . ?
Si6 C48 H48B 109.4 . . ?
H48A C48 H48B 109.5 . . ?
Si6 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.3 . . ?
H22A C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.4 . . ?
H6A C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C21 C20 C19 107.8(2) . . ?
C21 C20 Ti2 72.85(11) . . ?
C19 C20 Ti2 71.30(12) . . ?
C21 C20 H20 126.1 . . ?
C19 C20 H20 126.1 . . ?
Ti2 C20 H20 121.7 . . ?
Si2 C14 H14A 109.6 . . ?
Si2 C14 H14B 109.3 . . ?
H14A C14 H14B 109.5 . . ?
Si2 C14 H14C 109.6 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C44 C43 C42 108.33(19) . . ?
C44 C43 Ti3 71.33(12) . . ?
C42 C43 Ti3 73.06(11) . . ?
C44 C43 H43 125.9 . . ?
C42 C43 H43 125.8 . . ?
Ti3 C43 H43 121.4 . . ?
C44 C45 C41 109.8(2) . . ?
C44 C45 Ti3 73.02(12) . . ?
C41 C45 Ti3 74.07(11) . . ?
C44 C45 H45 125.2 . . ?
C41 C45 H45 125.1 . . ?
Ti3 C45 H45 119.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.6 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.4 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si6 C47 H47A 109.5 . . ?
Si6 C47 H47B 109.4 . . ?
H47A C47 H47B 109.5 . . ?
Si6 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si2 C15 H15A 109.4 . . ?
Si2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si3 C23 H23A 109.6 . . ?
Si3 C23 H23B 109.6 . . ?
H23A C23 H23B 109.5 . . ?
Si3 C23 H23C 109.2 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C8 H8A 109.6 . . ?
Si1 C8 H8B 109.3 . . ?
H8A C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C18 C19 C20 107.5(2) . . ?
C18 C19 Ti2 72.22(12) . . ?
C20 C19 Ti2 74.48(12) . . ?
C18 C19 H19 126.3 . . ?
C20 C19 H19 126.2 . . ?
Ti2 C19 H19 119.1 . . ?
Si2 C16 H16A 109.4 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.6 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si3 C24 H24A 109.4 . . ?
Si3 C24 H24B 109.1 . . ?
H24A C24 H24B 109.5 . . ?
Si3 C24 H24C 109.9 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C49A N1A Ti2 171(2) . . ?
C50A N2A Ti3 158.3(14) . . ?
C51A N3A Ti1 170(2) . . ?
N1A C49A Ti1 172(2) . . ?
N2A C50A Ti2 179(2) . . ?
N3A C51A Ti3 171(2) . . ?
C49B N1B Ti1 168(2) . . ?
C50B N2B Ti2 157.4(15) . . ?
C51B N3B Ti3 170(2) . . ?
N1B C49B Ti2 167(2) . . ?
N2B C50B Ti3 175(2) . . ?
N3B C51B Ti1 168(2) . . ?

_refine_diff_density_max         0.447
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.057
_database_code_depnum_ccdc_archive 'CCDC 1019536'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H52 N6 Si4 Ti2'
_chemical_formula_sum            'C36 H52 N6 Si4 Ti2'
_chemical_formula_weight         777.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.5980(4)
_cell_length_b                   11.5230(6)
_cell_length_c                   25.0561(17)
_cell_angle_alpha                77.795(5)
_cell_angle_beta                 89.851(6)
_cell_angle_gamma                84.089(5)
_cell_volume                     2132.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    46287
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            'dark green'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             820
_exptl_absorpt_coefficient_mu    0.518
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.018
0 1 0 0.057
1 0 0 0.143
-1 0 0 0.139
0 0 -1 0.078
0 0 1 0.070


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            46211
_diffrn_reflns_av_R_equivalents  0.0834
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         27.50
_reflns_number_total             9732
_reflns_number_gt                6690
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0231P)²+1.7711P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9732
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1150
_refine_ls_wR_factor_gt          0.0973
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.002
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.79807(6) 0.06040(4) 0.112744(17) 0.02712(11) Uani 1 1 d . . .
Ti2 Ti 0.69310(7) -0.00142(5) 0.620988(19) 0.03942(14) Uani 1 1 d . . .
Si1 Si 1.07270(11) -0.23559(8) 0.15940(3) 0.0432(2) Uani 1 1 d . . .
Si2 Si 0.63124(12) 0.38056(8) 0.10950(4) 0.0490(2) Uani 1 1 d . . .
Si3 Si 0.85731(15) -0.30218(10) 0.70612(4) 0.0619(3) Uani 1 1 d . . .
Si4 Si 0.41665(18) 0.29696(10) 0.57820(4) 0.0729(3) Uani 1 1 d . . .
N1 N 0.6777(3) -0.0834(2) 0.08847(9) 0.0399(6) Uani 1 1 d . . .
C3 C 1.0828(3) 0.1285(3) 0.11488(11) 0.0374(6) Uani 1 1 d . . .
H3 H 1.0934 0.2036 0.1219 0.045 Uiso 1 1 d R . .
N3 N 0.3132(3) -0.1483(2) -0.03321(9) 0.0369(5) Uani 1 1 d . . .
C5 C 1.0498(3) -0.0197(3) 0.07131(11) 0.0374(6) Uani 1 1 d . . .
H5 H 1.0349 -0.0600 0.0434 0.045 Uiso 1 1 d R . .
C13 C 0.7579(4) 0.1571(3) 0.18731(11) 0.0401(7) Uani 1 1 d . . .
H13 H 0.8521 0.1882 0.2011 0.048 Uiso 1 1 d R . .
C2 C 1.0825(3) 0.0218(2) 0.15408(11) 0.0334(6) Uani 1 1 d . . .
H2 H 1.0943 0.0147 0.1916 0.040 Uiso 1 1 d R . .
C1 C 1.0610(3) -0.0733(2) 0.12788(10) 0.0332(6) Uani 1 1 d . . .
C34 C 0.4478(7) 0.3392(4) 0.50312(16) 0.0941(16) Uani 1 1 d . . .
H34A H 0.5715 0.3419 0.4958 0.113 Uiso 1 1 d R . .
H34B H 0.3852 0.4162 0.4888 0.113 Uiso 1 1 d R . .
H34C H 0.4028 0.2809 0.4860 0.113 Uiso 1 1 d R . .
C9 C 0.6413(3) 0.2202(3) 0.14471(11) 0.0372(6) Uani 1 1 d . . .
C4 C 1.0646(3) 0.1017(3) 0.06362(11) 0.0383(6) Uani 1 1 d . . .
H4 H 1.0627 0.1556 0.0302 0.046 Uiso 1 1 d R . .
C27 C 0.4295(4) 0.1324(3) 0.59818(12) 0.0516(8) Uani 1 1 d . . .
C26 C 0.6702(8) -0.3567(4) 0.6740(2) 0.115(2) Uani 1 1 d . . .
H26A H 0.5636 -0.3418 0.6932 0.138 Uiso 1 1 d R . .
H26B H 0.6946 -0.4409 0.6758 0.138 Uiso 1 1 d R . .
H26C H 0.6556 -0.3156 0.6365 0.138 Uiso 1 1 d R . .
C28 C 0.4389(4) 0.0503(3) 0.56285(13) 0.0545(9) Uani 1 1 d . . .
H28 H 0.4532 0.0699 0.5253 0.065 Uiso 1 1 d R . .
C6 C 1.0444(5) -0.3188(3) 0.10473(14) 0.0610(9) Uani 1 1 d . . .
H6A H 0.9305 -0.2933 0.0872 0.073 Uiso 1 1 d R . .
H6B H 1.0523 -0.4028 0.1204 0.073 Uiso 1 1 d R . .
H6C H 1.1354 -0.3034 0.0783 0.073 Uiso 1 1 d R . .
C10 C 0.5192(4) 0.1373(3) 0.13851(13) 0.0467(8) Uani 1 1 d . . .
H10 H 0.4255 0.1525 0.1134 0.056 Uiso 1 1 d R . .
C19 C 0.8507(4) -0.1374(3) 0.69345(11) 0.0452(7) Uani 1 1 d . . .
C12 C 0.7115(4) 0.0413(3) 0.20555(12) 0.0485(8) Uani 1 1 d . . .
H12 H 0.7698 -0.0175 0.2328 0.058 Uiso 1 1 d R . .
C11 C 0.5620(4) 0.0298(3) 0.17567(14) 0.0552(9) Uani 1 1 d . . .
H11 H 0.5016 -0.0376 0.1799 0.066 Uiso 1 1 d R . .
C7 C 1.2966(5) -0.2801(3) 0.19220(15) 0.0622(9) Uani 1 1 d . . .
H7A H 1.3045 -0.3619 0.2115 0.075 Uiso 1 1 d R . .
H7B H 1.3155 -0.2301 0.2174 0.075 Uiso 1 1 d R . .
H7C H 1.3851 -0.2710 0.1646 0.075 Uiso 1 1 d R . .
C8 C 0.9042(5) -0.2690(3) 0.21278(15) 0.0680(10) Uani 1 1 d . . .
H8A H 0.7879 -0.2505 0.1964 0.082 Uiso 1 1 d R . .
H8B H 0.9164 -0.2218 0.2396 0.082 Uiso 1 1 d R . .
H8C H 0.9216 -0.3522 0.2300 0.082 Uiso 1 1 d R . .
C14 C 0.8204(4) 0.4147(3) 0.06350(14) 0.0586(9) Uani 1 1 d . . .
H14A H 0.8303 0.3618 0.0385 0.070 Uiso 1 1 d R . .
H14B H 0.9276 0.4042 0.0849 0.070 Uiso 1 1 d R . .
H14C H 0.8009 0.4958 0.0434 0.070 Uiso 1 1 d R . .
C21 C 0.7873(6) 0.0572(3) 0.70057(14) 0.0651(10) Uani 1 1 d . . .
H21 H 0.7313 0.1256 0.7099 0.078 Uiso 1 1 d R . .
C31 C 0.4096(4) 0.0614(4) 0.65065(13) 0.0568(9) Uani 1 1 d . . .
H31 H 0.3983 0.0900 0.6827 0.068 Uiso 1 1 d R . .
C30 C 0.4084(4) -0.0576(4) 0.64760(15) 0.0599(9) Uani 1 1 d . . .
H30 H 0.3989 -0.1213 0.6769 0.072 Uiso 1 1 d R . .
C23 C 0.9751(4) -0.0657(4) 0.66360(13) 0.0571(9) Uani 1 1 d . . .
H23 H 1.0679 -0.0932 0.6437 0.069 Uiso 1 1 d R . .
C20 C 0.7368(4) -0.0584(3) 0.71641(11) 0.0515(8) Uani 1 1 d . . .
H20 H 0.6422 -0.0795 0.7388 0.062 Uiso 1 1 d R . .
C25 C 0.8407(6) -0.3564(4) 0.78128(14) 0.0736(11) Uani 1 1 d . . .
H25A H 0.9505 -0.3501 0.7988 0.088 Uiso 1 1 d R . .
H25B H 0.8161 -0.4382 0.7889 0.088 Uiso 1 1 d R . .
H25C H 0.7469 -0.3088 0.7949 0.088 Uiso 1 1 d R . .
C15 C 0.4174(5) 0.4193(4) 0.07057(16) 0.0729(11) Uani 1 1 d . . .
H15A H 0.4194 0.3772 0.0413 0.088 Uiso 1 1 d R . .
H15B H 0.4009 0.5037 0.0558 0.088 Uiso 1 1 d R . .
H15C H 0.3219 0.3968 0.0944 0.088 Uiso 1 1 d R . .
C33 C 0.1916(7) 0.3579(5) 0.5950(2) 0.1190(19) Uani 1 1 d . . .
H33A H 0.1045 0.3248 0.5767 0.143 Uiso 1 1 d R . .
H33B H 0.1782 0.4432 0.5833 0.143 Uiso 1 1 d R . .
H33C H 0.1759 0.3365 0.6338 0.143 Uiso 1 1 d R . .
C22 C 0.9361(5) 0.0512(4) 0.66854(15) 0.0684(11) Uani 1 1 d . . .
H22 H 0.9984 0.1149 0.6531 0.082 Uiso 1 1 d R . .
C16 C 0.6370(5) 0.4703(3) 0.16281(17) 0.0763(12) Uani 1 1 d . . .
H16A H 0.6196 0.5538 0.1461 0.092 Uiso 1 1 d R . .
H16B H 0.7496 0.4526 0.1816 0.092 Uiso 1 1 d R . .
H16C H 0.5447 0.4508 0.1884 0.092 Uiso 1 1 d R . .
N6 N 1.1988(4) 0.1199(3) 0.42966(10) 0.0542(7) Uani 1 1 d . . .
N2 N 0.5054(4) -0.2118(2) 0.04796(11) 0.0568(8) Uani 1 1 d . . .
C18 C 0.4050(4) -0.1734(2) 0.00473(11) 0.0352(6) Uani 1 1 d . . .
C17 C 0.5943(4) -0.1390(2) 0.06762(11) 0.0378(6) Uani 1 1 d . . .
N4 N 0.8125(4) 0.1215(3) 0.55773(11) 0.0573(7) Uani 1 1 d . . .
C36 C 1.1000(5) 0.1616(3) 0.45644(12) 0.0529(8) Uani 1 1 d . . .
N5 N 0.9906(5) 0.2204(3) 0.48369(13) 0.0817(11) Uani 1 1 d . . .
C35 C 0.8994(5) 0.1623(3) 0.52293(13) 0.0561(9) Uani 1 1 d . . .
C29 C 0.4243(4) -0.0643(3) 0.59325(15) 0.0602(9) Uani 1 1 d . . .
H29 H 0.4246 -0.1332 0.5795 0.072 Uiso 1 1 d R . .
C32 C 0.5851(8) 0.3567(4) 0.61586(19) 0.1088(19) Uani 1 1 d . . .
H32A H 0.5773 0.3245 0.6543 0.131 Uiso 1 1 d R . .
H32B H 0.5636 0.4422 0.6090 0.131 Uiso 1 1 d R . .
H32C H 0.7011 0.3343 0.6037 0.131 Uiso 1 1 d R . .
C24 C 1.0735(8) -0.3609(5) 0.6818(2) 0.122(2) Uani 1 1 d . . .
H24A H 1.0783 -0.3363 0.6427 0.147 Uiso 1 1 d R . .
H24B H 1.0872 -0.4465 0.6919 0.147 Uiso 1 1 d R . .
H24C H 1.1672 -0.3300 0.6983 0.147 Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 N3 2.166(2) 2_655 ?
Ti1 N1 2.166(2) . ?
Ti1 C10 2.353(3) . ?
Ti1 C2 2.358(2) . ?
Ti1 C9 2.370(3) . ?
Ti1 C5 2.370(3) . ?
Ti1 C13 2.373(3) . ?
Ti1 C1 2.373(3) . ?
Ti1 C3 2.380(2) . ?
Ti1 C12 2.386(3) . ?
Ti1 C11 2.389(3) . ?
Ti1 C4 2.404(3) . ?
Ti2 N6 2.155(3) 2_756 ?
Ti2 N4 2.156(3) . ?
Ti2 C20 2.357(3) . ?
Ti2 C19 2.368(3) . ?
Ti2 C31 2.369(3) . ?
Ti2 C28 2.370(3) . ?
Ti2 C21 2.371(3) . ?
Ti2 C23 2.373(3) . ?
Ti2 C30 2.375(3) . ?
Ti2 C29 2.389(3) . ?
Ti2 C27 2.390(3) . ?
Ti2 C22 2.396(3) . ?
Si1 C6 1.855(3) . ?
Si1 C8 1.858(4) . ?
Si1 C1 1.863(3) . ?
Si1 C7 1.866(3) . ?
Si2 C16 1.857(4) . ?
Si2 C15 1.861(3) . ?
Si2 C14 1.861(3) . ?
Si2 C9 1.866(3) . ?
Si3 C19 1.853(3) . ?
Si3 C25 1.863(4) . ?
Si3 C26 1.863(4) . ?
Si3 C24 1.863(5) . ?
Si4 C27 1.848(4) . ?
Si4 C32 1.862(4) . ?
Si4 C34 1.862(4) . ?
Si4 C33 1.862(5) . ?
N1 C17 1.146(3) . ?
C3 C4 1.393(4) . ?
C3 C2 1.402(4) . ?
C3 H3 0.9297 . ?
N3 C18 1.149(3) . ?
N3 Ti1 2.166(2) 2_655 ?
C5 C4 1.387(4) . ?
C5 C1 1.420(4) . ?
C5 H5 0.9301 . ?
C13 C12 1.397(4) . ?
C13 C9 1.413(4) . ?
C13 H13 0.9299 . ?
C2 C1 1.414(4) . ?
C2 H2 0.9296 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9601 . ?
C34 H34C 0.9600 . ?
C9 C10 1.430(4) . ?
C4 H4 0.9299 . ?
C27 C31 1.411(4) . ?
C27 C28 1.422(4) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9598 . ?
C28 C29 1.394(5) . ?
C28 H28 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9601 . ?
C6 H6C 0.9599 . ?
C10 C11 1.391(5) . ?
C10 H10 0.9301 . ?
C19 C20 1.402(4) . ?
C19 C23 1.425(4) . ?
C12 C11 1.394(4) . ?
C12 H12 0.9299 . ?
C11 H11 0.9300 . ?
C7 H7A 0.9599 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9601 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9602 . ?
C14 H14A 0.9599 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C21 C22 1.389(5) . ?
C21 C20 1.401(5) . ?
C21 H21 0.9300 . ?
C31 C30 1.390(5) . ?
C31 H31 0.9300 . ?
C30 C29 1.385(5) . ?
C30 H30 0.9300 . ?
C23 C22 1.380(5) . ?
C23 H23 0.9301 . ?
C20 H20 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C15 H15A 0.9599 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C33 H33A 0.9601 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9601 . ?
C22 H22 0.9299 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9599 . ?
C16 H16C 0.9600 . ?
N6 C36 1.142(4) . ?
N6 Ti2 2.155(3) 2_756 ?
N2 C18 1.298(3) . ?
N2 C17 1.302(3) . ?
N4 C35 1.142(4) . ?
C36 N5 1.301(4) . ?
N5 C35 1.308(4) . ?
C29 H29 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C24 H24A 0.9601 . ?
C24 H24B 0.9599 . ?
C24 H24C 0.9601 . ?

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
N3 Ti1 N1 78.56(8) 2_655 . ?
N3 Ti1 C10 80.08(10) 2_655 . ?
N1 Ti1 C10 89.80(10) . . ?
N3 Ti1 C2 136.13(9) 2_655 . ?
N1 Ti1 C2 119.41(9) . . ?
C10 Ti1 C2 134.34(10) . . ?
N3 Ti1 C9 85.63(9) 2_655 . ?
N1 Ti1 C9 124.88(9) . . ?
C10 Ti1 C9 35.24(10) . . ?
C2 Ti1 C9 108.46(9) . . ?
N3 Ti1 C5 90.49(9) 2_655 . ?
N1 Ti1 C5 82.69(10) . . ?
C10 Ti1 C5 168.98(10) . . ?
C2 Ti1 C5 56.68(9) . . ?
C9 Ti1 C5 150.42(10) . . ?
N3 Ti1 C13 119.59(10) 2_655 . ?
N1 Ti1 C13 133.79(10) . . ?
C10 Ti1 C13 56.79(10) . . ?
C2 Ti1 C13 78.45(9) . . ?
C9 Ti1 C13 34.67(9) . . ?
C5 Ti1 C13 133.91(9) . . ?
N3 Ti1 C1 124.94(9) 2_655 . ?
N1 Ti1 C1 85.99(9) . . ?
C10 Ti1 C1 152.91(11) . . ?
C2 Ti1 C1 34.78(9) . . ?
C9 Ti1 C1 142.37(9) . . ?
C5 Ti1 C1 34.85(9) . . ?
C13 Ti1 C1 109.16(9) . . ?
N3 Ti1 C3 104.77(9) 2_655 . ?
N1 Ti1 C3 138.75(10) . . ?
C10 Ti1 C3 131.44(10) . . ?
C2 Ti1 C3 34.42(9) . . ?
C9 Ti1 C3 96.28(10) . . ?
C5 Ti1 C3 56.44(10) . . ?
C13 Ti1 C3 81.13(10) . . ?
C1 Ti1 C3 57.91(10) . . ?
N3 Ti1 C12 136.70(10) 2_655 . ?
N1 Ti1 C12 102.35(10) . . ?
C10 Ti1 C12 56.74(11) . . ?
C2 Ti1 C12 81.72(10) . . ?
C9 Ti1 C12 57.94(11) . . ?
C5 Ti1 C12 132.79(10) . . ?
C13 Ti1 C12 34.14(10) . . ?
C1 Ti1 C12 98.10(10) . . ?
C3 Ti1 C12 101.96(10) . . ?
N3 Ti1 C11 108.56(11) 2_655 . ?
N1 Ti1 C11 77.77(10) . . ?
C10 Ti1 C11 34.11(11) . . ?
C2 Ti1 C11 114.14(11) . . ?
C9 Ti1 C11 58.02(11) . . ?
C5 Ti1 C11 149.10(12) . . ?
C13 Ti1 C11 56.51(11) . . ?
C1 Ti1 C11 119.20(11) . . ?
C3 Ti1 C11 135.11(11) . . ?
C12 Ti1 C11 33.96(11) . . ?
N3 Ti1 C4 79.81(9) 2_655 . ?
N1 Ti1 C4 111.56(10) . . ?
C10 Ti1 C4 146.86(11) . . ?
C2 Ti1 C4 56.59(9) . . ?
C9 Ti1 C4 116.98(10) . . ?
C5 Ti1 C4 33.78(10) . . ?
C13 Ti1 C4 113.34(10) . . ?
C1 Ti1 C4 57.60(9) . . ?
C3 Ti1 C4 33.85(9) . . ?
C12 Ti1 C4 135.21(10) . . ?
C11 Ti1 C4 168.95(11) . . ?
N6 Ti2 N4 79.01(10) 2_756 . ?
N6 Ti2 C20 119.19(12) 2_756 . ?
N4 Ti2 C20 133.41(12) . . ?
N6 Ti2 C19 85.35(11) 2_756 . ?
N4 Ti2 C19 124.81(11) . . ?
C20 Ti2 C19 34.51(11) . . ?
N6 Ti2 C31 137.03(12) 2_756 . ?
N4 Ti2 C31 117.55(12) . . ?
C20 Ti2 C31 79.60(11) . . ?
C19 Ti2 C31 109.82(11) . . ?
N6 Ti2 C28 89.62(11) 2_756 . ?
N4 Ti2 C28 83.89(12) . . ?
C20 Ti2 C28 133.92(12) . . ?
C19 Ti2 C28 148.96(11) . . ?
C31 Ti2 C28 56.40(12) . . ?
N6 Ti2 C21 135.80(13) 2_756 . ?
N4 Ti2 C21 101.44(13) . . ?
C20 Ti2 C21 34.46(12) . . ?
C19 Ti2 C21 57.77(12) . . ?
C31 Ti2 C21 82.48(14) . . ?
C28 Ti2 C21 134.57(13) . . ?
N6 Ti2 C23 79.42(12) 2_756 . ?
N4 Ti2 C23 89.92(12) . . ?
C20 Ti2 C23 56.68(12) . . ?
C19 Ti2 C23 34.99(11) . . ?
C31 Ti2 C23 135.19(12) . . ?
C28 Ti2 C23 168.29(12) . . ?
C21 Ti2 C23 56.45(13) . . ?
N6 Ti2 C30 107.05(13) 2_756 . ?
N4 Ti2 C30 139.34(12) . . ?
C20 Ti2 C30 79.78(12) . . ?
C19 Ti2 C30 95.85(11) . . ?
C31 Ti2 C30 34.07(12) . . ?
C28 Ti2 C30 56.53(12) . . ?
C21 Ti2 C30 100.65(14) . . ?
C23 Ti2 C30 130.68(12) . . ?
N6 Ti2 C29 80.84(12) 2_756 . ?
N4 Ti2 C29 114.09(12) . . ?
C20 Ti2 C29 111.17(12) . . ?
C19 Ti2 C29 115.01(12) . . ?
C31 Ti2 C29 56.22(13) . . ?
C28 Ti2 C29 34.05(11) . . ?
C21 Ti2 C29 134.22(14) . . ?
C23 Ti2 C29 145.12(13) . . ?
C30 Ti2 C29 33.79(12) . . ?
N6 Ti2 C27 123.68(11) 2_756 . ?
N4 Ti2 C27 85.05(12) . . ?
C20 Ti2 C27 110.91(11) . . ?
C19 Ti2 C27 143.82(11) . . ?
C31 Ti2 C27 34.49(11) . . ?
C28 Ti2 C27 34.76(11) . . ?
C21 Ti2 C27 100.16(12) . . ?
C23 Ti2 C27 154.58(13) . . ?
C30 Ti2 C27 57.64(12) . . ?
C29 Ti2 C27 57.55(12) . . ?
N6 Ti2 C22 107.35(14) 2_756 . ?
N4 Ti2 C22 77.49(12) . . ?
C20 Ti2 C22 56.55(12) . . ?
C19 Ti2 C22 57.46(12) . . ?
C31 Ti2 C22 114.73(14) . . ?
C28 Ti2 C22 151.61(14) . . ?
C21 Ti2 C22 33.88(13) . . ?
C23 Ti2 C22 33.64(13) . . ?
C30 Ti2 C22 133.67(14) . . ?
C29 Ti2 C22 167.33(13) . . ?
C27 Ti2 C22 121.24(14) . . ?
C6 Si1 C8 110.51(18) . . ?
C6 Si1 C1 108.67(14) . . ?
C8 Si1 C1 112.27(14) . . ?
C6 Si1 C7 109.96(17) . . ?
C8 Si1 C7 108.32(18) . . ?
C1 Si1 C7 107.04(14) . . ?
C16 Si2 C15 109.89(19) . . ?
C16 Si2 C14 107.69(18) . . ?
C15 Si2 C14 110.67(17) . . ?
C16 Si2 C9 107.78(17) . . ?
C15 Si2 C9 107.37(16) . . ?
C14 Si2 C9 113.38(14) . . ?
C19 Si3 C25 106.85(16) . . ?
C19 Si3 C26 114.31(18) . . ?
C25 Si3 C26 106.7(2) . . ?
C19 Si3 C24 107.7(2) . . ?
C25 Si3 C24 110.4(2) . . ?
C26 Si3 C24 110.8(3) . . ?
C27 Si4 C32 111.40(19) . . ?
C27 Si4 C34 108.25(18) . . ?
C32 Si4 C34 110.9(2) . . ?
C27 Si4 C33 107.6(2) . . ?
C32 Si4 C33 109.1(3) . . ?
C34 Si4 C33 109.4(3) . . ?
C17 N1 Ti1 164.9(2) . . ?
C4 C3 C2 107.8(2) . . ?
C4 C3 Ti1 74.02(15) . . ?
C2 C3 Ti1 71.91(14) . . ?
C4 C3 H3 126.2 . . ?
C2 C3 H3 126.1 . . ?
Ti1 C3 H3 119.9 . . ?
C18 N3 Ti1 161.5(2) . 2_655 ?
C4 C5 C1 110.1(2) . . ?
C4 C5 Ti1 74.44(16) . . ?
C1 C5 Ti1 72.68(15) . . ?
C4 C5 H5 124.9 . . ?
C1 C5 H5 125.0 . . ?
Ti1 C5 H5 119.7 . . ?
C12 C13 C9 110.1(3) . . ?
C12 C13 Ti1 73.44(16) . . ?
C9 C13 Ti1 72.55(15) . . ?
C12 C13 H13 125.1 . . ?
C9 C13 H13 124.8 . . ?
Ti1 C13 H13 120.5 . . ?
C3 C2 C1 109.6(2) . . ?
C3 C2 Ti1 73.68(14) . . ?
C1 C2 Ti1 73.21(14) . . ?
C3 C2 H2 125.2 . . ?
C1 C2 H2 125.2 . . ?
Ti1 C2 H2 119.6 . . ?
C2 C1 C5 104.7(2) . . ?
C2 C1 Si1 127.8(2) . . ?
C5 C1 Si1 127.1(2) . . ?
C2 C1 Ti1 72.01(15) . . ?
C5 C1 Ti1 72.47(15) . . ?
Si1 C1 Ti1 125.31(13) . . ?
Si4 C34 H34A 109.4 . . ?
Si4 C34 H34B 109.7 . . ?
H34A C34 H34B 109.5 . . ?
Si4 C34 H34C 109.2 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C13 C9 C10 104.5(3) . . ?
C13 C9 Si2 128.2(2) . . ?
C10 C9 Si2 127.1(2) . . ?
C13 C9 Ti1 72.78(15) . . ?
C10 C9 Ti1 71.74(16) . . ?
Si2 C9 Ti1 124.71(13) . . ?
C5 C4 C3 107.8(2) . . ?
C5 C4 Ti1 71.78(15) . . ?
C3 C4 Ti1 72.13(15) . . ?
C5 C4 H4 126.1 . . ?
C3 C4 H4 126.1 . . ?
Ti1 C4 H4 121.7 . . ?
C31 C27 C28 104.4(3) . . ?
C31 C27 Si4 127.9(3) . . ?
C28 C27 Si4 127.2(2) . . ?
C31 C27 Ti2 71.93(19) . . ?
C28 C27 Ti2 71.84(19) . . ?
Si4 C27 Ti2 126.19(17) . . ?
Si3 C26 H26A 109.2 . . ?
Si3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si3 C26 H26C 109.7 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C28 C27 109.6(3) . . ?
C29 C28 Ti2 73.71(18) . . ?
C27 C28 Ti2 73.40(18) . . ?
C29 C28 H28 125.1 . . ?
C27 C28 H28 125.3 . . ?
Ti2 C28 H28 119.2 . . ?
Si1 C6 H6A 109.4 . . ?
Si1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si1 C6 H6C 109.6 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C11 C10 C9 109.8(3) . . ?
C11 C10 Ti1 74.34(17) . . ?
C9 C10 Ti1 73.02(15) . . ?
C11 C10 H10 125.0 . . ?
C9 C10 H10 125.2 . . ?
Ti1 C10 H10 119.1 . . ?
C20 C19 C23 105.2(3) . . ?
C20 C19 Si3 127.6(2) . . ?
C23 C19 Si3 126.8(3) . . ?
C20 C19 Ti2 72.30(17) . . ?
C23 C19 Ti2 72.69(18) . . ?
Si3 C19 Ti2 125.31(14) . . ?
C11 C12 C13 107.7(3) . . ?
C11 C12 Ti1 73.13(17) . . ?
C13 C12 Ti1 72.42(15) . . ?
C11 C12 H12 126.2 . . ?
C13 C12 H12 126.1 . . ?
Ti1 C12 H12 120.2 . . ?
C10 C11 C12 107.9(3) . . ?
C10 C11 Ti1 71.55(17) . . ?
C12 C11 Ti1 72.91(16) . . ?
C10 C11 H11 126.1 . . ?
C12 C11 H11 126.0 . . ?
Ti1 C11 H11 121.4 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.4 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.6 . . ?
Si1 C8 H8B 109.4 . . ?
H8A C8 H8B 109.5 . . ?
Si1 C8 H8C 109.4 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.4 . . ?
H14A C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C22 C21 C20 107.6(3) . . ?
C22 C21 Ti2 74.06(19) . . ?
C20 C21 Ti2 72.21(17) . . ?
C22 C21 H21 126.3 . . ?
C20 C21 H21 126.1 . . ?
Ti2 C21 H21 119.5 . . ?
C30 C31 C27 110.2(3) . . ?
C30 C31 Ti2 73.2(2) . . ?
C27 C31 Ti2 73.58(19) . . ?
C30 C31 H31 124.9 . . ?
C27 C31 H31 124.9 . . ?
Ti2 C31 H31 120.2 . . ?
C29 C30 C31 107.8(3) . . ?
C29 C30 Ti2 73.65(19) . . ?
C31 C30 Ti2 72.74(19) . . ?
C29 C30 H30 126.1 . . ?
C31 C30 H30 126.1 . . ?
Ti2 C30 H30 119.3 . . ?
C22 C23 C19 109.4(3) . . ?
C22 C23 Ti2 74.1(2) . . ?
C19 C23 Ti2 72.32(17) . . ?
C22 C23 H23 125.2 . . ?
C19 C23 H23 125.4 . . ?
Ti2 C23 H23 119.7 . . ?
C21 C20 C19 109.5(3) . . ?
C21 C20 Ti2 73.32(17) . . ?
C19 C20 Ti2 73.19(16) . . ?
C21 C20 H20 125.2 . . ?
C19 C20 H20 125.3 . . ?
Ti2 C20 H20 120.0 . . ?
Si3 C25 H25A 109.5 . . ?
Si3 C25 H25B 109.4 . . ?
H25A C25 H25B 109.5 . . ?
Si3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C15 H15A 109.3 . . ?
Si2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si2 C15 H15C 109.6 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si4 C33 H33A 109.3 . . ?
Si4 C33 H33B 109.8 . . ?
H33A C33 H33B 109.5 . . ?
Si4 C33 H33C 109.4 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C23 C22 C21 108.2(3) . . ?
C23 C22 Ti2 72.24(19) . . ?
C21 C22 Ti2 72.06(19) . . ?
C23 C22 H22 126.0 . . ?
C21 C22 H22 125.8 . . ?
Ti2 C22 H22 121.4 . . ?
Si2 C16 H16A 109.6 . . ?
Si2 C16 H16B 109.4 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.4 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C36 N6 Ti2 159.0(3) . 2_756 ?
C18 N2 C17 120.6(3) . . ?
N3 C18 N2 174.7(3) . . ?
N1 C17 N2 174.0(3) . . ?
C35 N4 Ti2 163.6(3) . . ?
N6 C36 N5 173.8(4) . . ?
C36 N5 C35 119.7(3) . . ?
N4 C35 N5 173.7(4) . . ?
C30 C29 C28 108.0(3) . . ?
C30 C29 Ti2 72.55(18) . . ?
C28 C29 Ti2 72.24(18) . . ?
C30 C29 H29 126.0 . . ?
C28 C29 H29 126.1 . . ?
Ti2 C29 H29 121.1 . . ?
Si4 C32 H32A 109.4 . . ?
Si4 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si4 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si3 C24 H24A 109.9 . . ?
Si3 C24 H24B 109.6 . . ?
H24A C24 H24B 109.5 . . ?
Si3 C24 H24C 108.9 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.059
_database_code_depnum_ccdc_archive 'CCDC 1019537'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H52 N6 Si4 Ti2, C7 H8'
_chemical_formula_sum            'C47 H60 N6 Si4 Ti2'
_chemical_formula_weight         917.17

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4750(6)
_cell_length_b                   11.6289(10)
_cell_length_c                   18.8461(13)
_cell_angle_alpha                92.434(7)
_cell_angle_beta                 99.597(5)
_cell_angle_gamma                96.700(5)
_cell_volume                     2457.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    44256
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             968
_exptl_absorpt_coefficient_mu    0.460
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 1 0.163
0 0 1 0.051
0 0 -1 0.156
0 -1 0 0.287
1 0 0 0.020
-1 0 0 0.063
0 1 0 0.207
0 -1 1 0.253
0 -1 -1 0.311


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;


_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            44176
_diffrn_reflns_av_R_equivalents  0.0778
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         27.50
_reflns_number_total             11058
_reflns_number_gt                8491
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0209P)²+2.8968P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11058
_refine_ls_number_parameters     532
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.1055
_refine_ls_wR_factor_gt          0.0910
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_restrained_S_all      1.110
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.06067(3) 0.49807(3) 0.23685(2) 0.01357(9) Uani 1 1 d . . .
Ti2 Ti 0.55575(3) 1.01253(3) 0.29928(2) 0.01411(9) Uani 1 1 d . . .
Si4 Si 0.40221(6) 1.22052(5) 0.18134(3) 0.01876(14) Uani 1 1 d . . .
Si1 Si 0.20602(6) 0.60958(6) 0.43428(4) 0.02448(15) Uani 1 1 d . . .
Si2 Si -0.18036(6) 0.60023(6) 0.10209(4) 0.02117(14) Uani 1 1 d . . .
Si3 Si 0.76589(7) 0.88352(6) 0.44474(4) 0.03044(18) Uani 1 1 d . . .
N2 N 0.36600(17) 0.96624(15) 0.27334(10) 0.0180(4) Uani 1 1 d . . .
N4 N 0.54090(17) 0.82577(16) 0.28976(10) 0.0184(4) Uani 1 1 d . . .
C38 C 0.4754(2) 0.60801(19) 0.28643(12) 0.0176(5) Uani 1 1 d . . .
N5 N 0.25171(17) 0.54060(15) 0.25570(10) 0.0172(4) Uani 1 1 d . . .
C39 C 0.3527(2) 0.57070(18) 0.26926(12) 0.0164(4) Uani 1 1 d . . .
N1 N 0.07677(16) 0.68430(15) 0.23696(10) 0.0170(4) Uani 1 1 d . . .
C37 C 0.51388(19) 0.72688(19) 0.28824(12) 0.0162(4) Uani 1 1 d . . .
C35 C 0.3367(2) 1.2570(2) 0.26242(13) 0.0223(5) Uani 1 1 d . . .
H35A H 0.2738 1.3038 0.2492 0.027 Uiso 1 1 d R . .
H35B H 0.3973 1.2992 0.2985 0.027 Uiso 1 1 d R . .
H35C H 0.3052 1.1868 0.2813 0.027 Uiso 1 1 d R . .
N3 N 0.0035(2) 1.0603(2) 0.22914(18) 0.0492(8) Uani 1 1 d . . .
C29 C 0.5266(2) 1.13050(19) 0.20105(12) 0.0184(5) Uani 1 1 d . . .
C19 C 0.2654(2) 0.93693(18) 0.25986(12) 0.0162(4) Uani 1 1 d . . .
C17 C 0.10185(19) 0.78311(19) 0.23915(12) 0.0160(4) Uani 1 1 d . . .
C21 C 0.6601(2) 0.9900(2) 0.41692(13) 0.0226(5) Uani 1 1 d . . .
C13 C 0.0274(2) 0.3369(2) 0.14944(13) 0.0237(5) Uani 1 1 d . . .
H13 H 0.0402 0.2632 0.1637 0.028 Uiso 1 1 d R . .
C9 C -0.0642(2) 0.50090(19) 0.12325(12) 0.0179(5) Uani 1 1 d . . .
C1 C 0.0930(2) 0.51676(19) 0.36595(12) 0.0194(5) Uani 1 1 d . . .
C18 C 0.1424(2) 0.90241(18) 0.24322(13) 0.0178(5) Uani 1 1 d . . .
C11 C 0.0566(2) 0.5198(2) 0.11172(12) 0.0195(5) Uani 1 1 d . . .
H11 H 0.0933 0.5876 0.0964 0.023 Uiso 1 1 d R . .
C20 C 0.0629(2) 0.9879(2) 0.23530(16) 0.0275(6) Uani 1 1 d . . .
C15 C -0.2422(2) 0.6426(2) 0.18343(15) 0.0319(6) Uani 1 1 d . . .
H15A H -0.1789 0.6806 0.2196 0.038 Uiso 1 1 d R . .
H15B H -0.2790 0.5745 0.2020 0.038 Uiso 1 1 d R . .
H15C H -0.3004 0.6945 0.1706 0.038 Uiso 1 1 d R . .
C10 C -0.0799(2) 0.38607(19) 0.14602(12) 0.0200(5) Uani 1 1 d . . .
H10 H -0.1503 0.3490 0.1571 0.024 Uiso 1 1 d R . .
C12 C 0.1109(2) 0.4191(2) 0.12752(13) 0.0232(5) Uani 1 1 d . . .
H12 H 0.1889 0.4090 0.1239 0.028 Uiso 1 1 d R . .
C33 C 0.6435(2) 1.1658(2) 0.23976(14) 0.0236(5) Uani 1 1 d . . .
H33 H 0.6698 1.2383 0.2635 0.028 Uiso 1 1 d R . .
C34 C 0.4649(2) 1.3568(2) 0.14521(14) 0.0276(6) Uani 1 1 d . . .
H34A H 0.4909 1.3386 0.1007 0.033 Uiso 1 1 d R . .
H34B H 0.5313 1.3942 0.1795 0.033 Uiso 1 1 d R . .
H34C H 0.4046 1.4078 0.1369 0.033 Uiso 1 1 d R . .
C22 C 0.6908(2) 1.1055(2) 0.39940(13) 0.0249(5) Uani 1 1 d . . .
H22 H 0.7666 1.1372 0.3934 0.030 Uiso 1 1 d R . .
C36 C 0.2842(2) 1.1383(2) 0.11175(14) 0.0291(6) Uani 1 1 d . . .
H36A H 0.3169 1.1211 0.0694 0.035 Uiso 1 1 d R . .
H36B H 0.2203 1.1843 0.0996 0.035 Uiso 1 1 d R . .
H36C H 0.2544 1.0673 0.1304 0.035 Uiso 1 1 d R . .
C32 C 0.7137(2) 1.0747(2) 0.23650(15) 0.0278(6) Uani 1 1 d . . .
H32 H 0.7927 1.0757 0.2584 0.033 Uiso 1 1 d R . .
C16 C -0.3024(2) 0.5204(2) 0.03405(15) 0.0328(6) Uani 1 1 d . . .
H16A H -0.3654 0.5679 0.0230 0.039 Uiso 1 1 d R . .
H16B H -0.3327 0.4500 0.0532 0.039 Uiso 1 1 d R . .
H16C H -0.2723 0.5021 -0.0091 0.039 Uiso 1 1 d R . .
C25 C 0.5358(2) 0.9802(2) 0.41919(13) 0.0267(5) Uani 1 1 d . . .
H25 H 0.4894 0.9134 0.4286 0.032 Uiso 1 1 d R . .
C30 C 0.5287(2) 1.0144(2) 0.17278(13) 0.0221(5) Uani 1 1 d . . .
H30 H 0.4648 0.9681 0.1445 0.026 Uiso 1 1 d R . .
C2 C -0.0258(2) 0.5381(2) 0.34043(13) 0.0211(5) Uani 1 1 d . . .
H2 H -0.0554 0.6082 0.3468 0.025 Uiso 1 1 d R . .
C31 C 0.6424(2) 0.9820(2) 0.19427(14) 0.0262(5) Uani 1 1 d . . .
H31 H 0.6665 0.9111 0.1825 0.031 Uiso 1 1 d R . .
C3 C -0.0914(2) 0.4374(2) 0.30395(13) 0.0241(5) Uani 1 1 d . . .
H3 H -0.1711 0.4293 0.2822 0.029 Uiso 1 1 d R . .
C43 C 0.3209(3) 0.7402(2) 0.10789(15) 0.0340(6) Uani 1 1 d . . .
H43 H 0.2964 0.7065 0.1477 0.041 Uiso 1 1 d R . .
C5 C 0.0969(2) 0.3981(2) 0.34390(13) 0.0216(5) Uani 1 1 d . . .
H5 H 0.1635 0.3589 0.3529 0.026 Uiso 1 1 d R . .
C23 C 0.5898(3) 1.1649(2) 0.39200(14) 0.0301(6) Uani 1 1 d . . .
H23 H 0.5873 1.2419 0.3810 0.036 Uiso 1 1 d R . .
C4 C -0.0154(2) 0.3505(2) 0.30646(13) 0.0241(5) Uani 1 1 d . . .
H4 H -0.0360 0.2747 0.2867 0.029 Uiso 1 1 d R . .
C7 C 0.2394(2) 0.7604(2) 0.40701(14) 0.0290(6) Uani 1 1 d . . .
H7A H 0.1662 0.7924 0.3931 0.035 Uiso 1 1 d R . .
H7B H 0.2814 0.7593 0.3670 0.035 Uiso 1 1 d R . .
H7C H 0.2877 0.8071 0.4468 0.035 Uiso 1 1 d R . .
C44 C 0.4320(3) 0.7283(2) 0.09352(16) 0.0360(7) Uani 1 1 d . . .
H44 H 0.4826 0.6865 0.1230 0.043 Uiso 1 1 d R . .
C14 C -0.1134(3) 0.7332(2) 0.06446(16) 0.0338(6) Uani 1 1 d . . .
H14A H -0.0784 0.7113 0.0238 0.041 Uiso 1 1 d R . .
H14B H -0.0530 0.7751 0.1008 0.041 Uiso 1 1 d R . .
H14C H -0.1742 0.7815 0.0494 0.041 Uiso 1 1 d R . .
C24 C 0.4946(2) 1.0873(2) 0.40456(13) 0.0315(6) Uani 1 1 d . . .
H24 H 0.4169 1.1037 0.4035 0.038 Uiso 1 1 d R . .
C8 C 0.1393(3) 0.6140(3) 0.51752(16) 0.0489(9) Uani 1 1 d . . .
H8A H 0.0708 0.6549 0.5096 0.059 Uiso 1 1 d R . .
H8B H 0.1969 0.6530 0.5565 0.059 Uiso 1 1 d R . .
H8C H 0.1158 0.5362 0.5295 0.059 Uiso 1 1 d R . .
C28 C 0.8605(3) 0.9429(3) 0.53179(16) 0.0423(7) Uani 1 1 d . . .
H28A H 0.8112 0.9501 0.5678 0.051 Uiso 1 1 d R . .
H28B H 0.9010 1.0178 0.5254 0.051 Uiso 1 1 d R . .
H28C H 0.9181 0.8913 0.5470 0.051 Uiso 1 1 d R . .
C42 C 0.2446(3) 0.8013(2) 0.06424(15) 0.0326(6) Uani 1 1 d . . .
H42 H 0.1696 0.8088 0.0752 0.039 Uiso 1 1 d R . .
C46 C 0.3926(3) 0.8401(3) -0.00891(16) 0.0448(8) Uani 1 1 d . . .
H46 H 0.4183 0.8738 -0.0484 0.054 Uiso 1 1 d R . .
C45 C 0.4677(3) 0.7792(3) 0.03539(18) 0.0437(8) Uani 1 1 d . . .
H45 H 0.5436 0.7727 0.0256 0.052 Uiso 1 1 d R . .
C6 C 0.3470(3) 0.5430(3) 0.45321(17) 0.0423(8) Uani 1 1 d . . .
H6A H 0.4053 0.5944 0.4858 0.051 Uiso 1 1 d R . .
H6B H 0.3761 0.5299 0.4090 0.051 Uiso 1 1 d R . .
H6C H 0.3324 0.4704 0.4746 0.051 Uiso 1 1 d R . .
C41 C 0.2786(3) 0.8517(2) 0.00413(15) 0.0361(7) Uani 1 1 d . . .
C27 C 0.8598(3) 0.8636(3) 0.37495(17) 0.0463(8) Uani 1 1 d . . .
H27A H 0.9223 0.8189 0.3932 0.056 Uiso 1 1 d R . .
H27B H 0.8942 0.9380 0.3630 0.056 Uiso 1 1 d R . .
H27C H 0.8116 0.8236 0.3326 0.056 Uiso 1 1 d R . .
C47 C 0.1953(4) 0.9161(3) -0.04475(19) 0.0587(10) Uani 1 1 d . . .
H47A H 0.1652 0.8697 -0.0888 0.070 Uiso 1 1 d R . .
H47B H 0.2375 0.9878 -0.0553 0.070 Uiso 1 1 d R . .
H47C H 0.1301 0.9320 -0.0215 0.070 Uiso 1 1 d R . .
C26 C 0.6833(4) 0.7429(3) 0.46199(19) 0.0545(10) Uani 1 1 d . . .
H26A H 0.6432 0.7043 0.4170 0.065 Uiso 1 1 d R . .
H26B H 0.6258 0.7570 0.4919 0.065 Uiso 1 1 d R . .
H26C H 0.7382 0.6950 0.4860 0.065 Uiso 1 1 d R . .
N6 N 0.6176(2) 0.45954(18) 0.32691(13) 0.0307(5) Uani 1 1 d . . .
C40 C 0.5553(2) 0.52704(19) 0.30901(13) 0.0202(5) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 N1 2.1519(18) . ?
Ti1 N5 2.156(2) . ?
Ti1 C5 2.372(2) . ?
Ti1 C10 2.372(2) . ?
Ti1 C9 2.373(2) . ?
Ti1 C11 2.376(2) . ?
Ti1 C4 2.377(2) . ?
Ti1 C3 2.381(2) . ?
Ti1 C2 2.385(2) . ?
Ti1 C13 2.394(2) . ?
Ti1 C1 2.396(2) . ?
Ti1 C12 2.404(2) . ?
Ti2 N2 2.149(2) . ?
Ti2 N4 2.1560(19) . ?
Ti2 C25 2.350(2) . ?
Ti2 C29 2.353(2) . ?
Ti2 C30 2.354(2) . ?
Ti2 C33 2.362(2) . ?
Ti2 C22 2.365(2) . ?
Ti2 C24 2.376(2) . ?
Ti2 C21 2.378(2) . ?
Ti2 C32 2.385(2) . ?
Ti2 C23 2.386(2) . ?
Ti2 C31 2.390(2) . ?
Si4 C36 1.862(3) . ?
Si4 C29 1.864(2) . ?
Si4 C34 1.866(3) . ?
Si4 C35 1.866(2) . ?
Si1 C8 1.858(3) . ?
Si1 C6 1.862(3) . ?
Si1 C7 1.863(3) . ?
Si1 C1 1.872(2) . ?
Si2 C16 1.862(3) . ?
Si2 C15 1.864(3) . ?
Si2 C14 1.866(3) . ?
Si2 C9 1.868(2) . ?
Si3 C27 1.858(3) . ?
Si3 C26 1.861(3) . ?
Si3 C21 1.865(3) . ?
Si3 C28 1.866(3) . ?
N2 C19 1.148(3) . ?
N4 C37 1.153(3) . ?
C38 C37 1.399(3) . ?
C38 C39 1.403(3) . ?
C38 C40 1.419(3) . ?
N5 C39 1.153(3) . ?
N1 C17 1.149(3) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9599 . ?
C35 H35C 0.9600 . ?
N3 C20 1.141(3) . ?
C29 C33 1.421(3) . ?
C29 C30 1.434(3) . ?
C19 C18 1.400(3) . ?
C17 C18 1.406(3) . ?
C21 C22 1.415(3) . ?
C21 C25 1.425(4) . ?
C13 C12 1.398(4) . ?
C13 C10 1.409(3) . ?
C13 H13 0.9301 . ?
C9 C10 1.421(3) . ?
C9 C11 1.432(3) . ?
C1 C2 1.421(3) . ?
C1 C5 1.432(3) . ?
C18 C20 1.422(3) . ?
C11 C12 1.410(3) . ?
C11 H11 0.9300 . ?
C15 H15A 0.9601 . ?
C15 H15B 0.9601 . ?
C15 H15C 0.9599 . ?
C10 H10 0.9300 . ?
C12 H12 0.9300 . ?
C33 C32 1.410(4) . ?
C33 H33 0.9301 . ?
C34 H34A 0.9601 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9599 . ?
C22 C23 1.408(4) . ?
C22 H22 0.9301 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9601 . ?
C36 H36C 0.9600 . ?
C32 C31 1.403(4) . ?
C32 H32 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9599 . ?
C25 C24 1.405(4) . ?
C25 H25 0.9300 . ?
C30 C31 1.400(4) . ?
C30 H30 0.9300 . ?
C2 C3 1.402(3) . ?
C2 H2 0.9300 . ?
C31 H31 0.9300 . ?
C3 C4 1.408(4) . ?
C3 H3 0.9300 . ?
C43 C44 1.367(4) . ?
C43 C42 1.379(4) . ?
C43 H43 0.9299 . ?
C5 C4 1.401(3) . ?
C5 H5 0.9300 . ?
C23 C24 1.393(4) . ?
C23 H23 0.9301 . ?
C4 H4 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C44 C45 1.366(4) . ?
C44 H44 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C24 H24 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9601 . ?
C8 H8C 0.9599 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C42 C41 1.389(4) . ?
C42 H42 0.9300 . ?
C46 C45 1.376(5) . ?
C46 C41 1.391(5) . ?
C46 H46 0.9299 . ?
C45 H45 0.9299 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9599 . ?
C6 H6C 0.9601 . ?
C41 C47 1.501(4) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9599 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9601 . ?
C26 H26C 0.9599 . ?
N6 C40 1.146(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ti1 N5 79.22(7) . . ?
N1 Ti1 C5 122.79(8) . . ?
N5 Ti1 C5 83.94(8) . . ?
N1 Ti1 C10 119.01(8) . . ?
N5 Ti1 C10 134.49(8) . . ?
C5 Ti1 C10 111.67(8) . . ?
N1 Ti1 C9 85.20(7) . . ?
N5 Ti1 C9 124.52(8) . . ?
C5 Ti1 C9 145.29(8) . . ?
C10 Ti1 C9 34.84(8) . . ?
N1 Ti1 C11 80.65(8) . . ?
N5 Ti1 C11 89.63(8) . . ?
C5 Ti1 C11 153.63(8) . . ?
C10 Ti1 C11 57.06(8) . . ?
C9 Ti1 C11 35.09(8) . . ?
N1 Ti1 C4 137.62(8) . . ?
N5 Ti1 C4 115.87(8) . . ?
C5 Ti1 C4 34.32(8) . . ?
C10 Ti1 C4 79.86(8) . . ?
C9 Ti1 C4 111.35(8) . . ?
C11 Ti1 C4 134.94(8) . . ?
N1 Ti1 C3 107.57(8) . . ?
N5 Ti1 C3 138.08(8) . . ?
C5 Ti1 C3 57.13(9) . . ?
C10 Ti1 C3 79.48(9) . . ?
C9 Ti1 C3 97.40(8) . . ?
C11 Ti1 C3 132.09(9) . . ?
C4 Ti1 C3 34.41(9) . . ?
N1 Ti1 C2 80.70(8) . . ?
N5 Ti1 C2 113.08(8) . . ?
C5 Ti1 C2 56.98(8) . . ?
C10 Ti1 C2 111.01(9) . . ?
C9 Ti1 C2 116.32(8) . . ?
C11 Ti1 C2 147.09(8) . . ?
C4 Ti1 C2 56.92(8) . . ?
C3 Ti1 C2 34.21(8) . . ?
N1 Ti1 C13 137.41(8) . . ?
N5 Ti1 C13 103.00(8) . . ?
C5 Ti1 C13 99.56(8) . . ?
C10 Ti1 C13 34.38(8) . . ?
C9 Ti1 C13 58.09(8) . . ?
C11 Ti1 C13 57.02(8) . . ?
C4 Ti1 C13 80.40(9) . . ?
C3 Ti1 C13 98.62(9) . . ?
C2 Ti1 C13 132.60(9) . . ?
N1 Ti1 C1 88.37(8) . . ?
N5 Ti1 C1 81.73(8) . . ?
C5 Ti1 C1 34.95(8) . . ?
C10 Ti1 C1 135.29(8) . . ?
C9 Ti1 C1 150.91(8) . . ?
C11 Ti1 C1 167.16(8) . . ?
C4 Ti1 C1 57.87(8) . . ?
C3 Ti1 C1 57.78(8) . . ?
C2 Ti1 C1 34.60(8) . . ?
C13 Ti1 C1 134.22(8) . . ?
N1 Ti1 C12 109.88(8) . . ?
N5 Ti1 C12 78.26(8) . . ?
C5 Ti1 C12 119.42(8) . . ?
C10 Ti1 C12 56.60(8) . . ?
C9 Ti1 C12 57.89(8) . . ?
C11 Ti1 C12 34.30(8) . . ?
C4 Ti1 C12 111.91(9) . . ?
C3 Ti1 C12 132.09(9) . . ?
C2 Ti1 C12 166.29(9) . . ?
C13 Ti1 C12 33.87(9) . . ?
C1 Ti1 C12 149.57(8) . . ?
N2 Ti2 N4 78.33(7) . . ?
N2 Ti2 C25 86.25(8) . . ?
N4 Ti2 C25 82.65(8) . . ?
N2 Ti2 C29 84.22(8) . . ?
N4 Ti2 C29 124.46(8) . . ?
C25 Ti2 C29 148.33(9) . . ?
N2 Ti2 C30 80.09(8) . . ?
N4 Ti2 C30 89.35(8) . . ?
C25 Ti2 C30 165.33(9) . . ?
C29 Ti2 C30 35.48(8) . . ?
N2 Ti2 C33 118.22(8) . . ?
N4 Ti2 C33 135.68(8) . . ?
C25 Ti2 C33 135.44(9) . . ?
C29 Ti2 C33 35.08(8) . . ?
C30 Ti2 C33 57.49(9) . . ?
N2 Ti2 C22 135.60(9) . . ?
N4 Ti2 C22 116.24(8) . . ?
C25 Ti2 C22 57.17(9) . . ?
C29 Ti2 C22 113.01(8) . . ?
C30 Ti2 C22 137.42(9) . . ?
C33 Ti2 C22 81.73(9) . . ?
N2 Ti2 C24 78.79(9) . . ?
N4 Ti2 C24 113.71(9) . . ?
C25 Ti2 C24 34.59(9) . . ?
C29 Ti2 C24 113.76(9) . . ?
C30 Ti2 C24 144.45(9) . . ?
C33 Ti2 C24 109.91(10) . . ?
C22 Ti2 C24 56.83(10) . . ?
N2 Ti2 C21 120.49(8) . . ?
N4 Ti2 C21 83.66(8) . . ?
C25 Ti2 C21 35.07(9) . . ?
C29 Ti2 C21 147.55(8) . . ?
C30 Ti2 C21 156.02(9) . . ?
C33 Ti2 C21 114.13(9) . . ?
C22 Ti2 C21 34.72(8) . . ?
C24 Ti2 C21 58.02(9) . . ?
N2 Ti2 C32 137.07(9) . . ?
N4 Ti2 C32 104.37(8) . . ?
C25 Ti2 C32 136.65(9) . . ?
C29 Ti2 C32 58.49(9) . . ?
C30 Ti2 C32 57.35(9) . . ?
C33 Ti2 C32 34.54(9) . . ?
C22 Ti2 C32 82.54(10) . . ?
C24 Ti2 C32 133.07(10) . . ?
C21 Ti2 C32 102.25(9) . . ?
N2 Ti2 C23 106.33(9) . . ?
N4 Ti2 C23 138.60(9) . . ?
C25 Ti2 C23 57.26(9) . . ?
C29 Ti2 C23 96.87(9) . . ?
C30 Ti2 C23 132.03(9) . . ?
C33 Ti2 C23 79.41(9) . . ?
C22 Ti2 C23 34.48(9) . . ?
C24 Ti2 C23 34.01(10) . . ?
C21 Ti2 C23 58.06(9) . . ?
C32 Ti2 C23 99.10(10) . . ?
N2 Ti2 C31 109.61(9) . . ?
N4 Ti2 C31 78.93(8) . . ?
C25 Ti2 C31 152.44(9) . . ?
C29 Ti2 C31 58.29(8) . . ?
C30 Ti2 C31 34.32(9) . . ?
C33 Ti2 C31 56.99(9) . . ?
C22 Ti2 C31 114.23(10) . . ?
C24 Ti2 C31 166.48(10) . . ?
C21 Ti2 C31 121.70(9) . . ?
C32 Ti2 C31 34.18(9) . . ?
C23 Ti2 C31 132.78(10) . . ?
C36 Si4 C29 108.01(11) . . ?
C36 Si4 C34 110.22(12) . . ?
C29 Si4 C34 106.70(11) . . ?
C36 Si4 C35 109.17(12) . . ?
C29 Si4 C35 113.17(11) . . ?
C34 Si4 C35 109.53(11) . . ?
C8 Si1 C6 108.96(16) . . ?
C8 Si1 C7 109.17(14) . . ?
C6 Si1 C7 109.28(13) . . ?
C8 Si1 C1 105.37(12) . . ?
C6 Si1 C1 110.78(13) . . ?
C7 Si1 C1 113.14(11) . . ?
C16 Si2 C15 109.03(13) . . ?
C16 Si2 C14 110.42(13) . . ?
C15 Si2 C14 109.37(14) . . ?
C16 Si2 C9 107.05(11) . . ?
C15 Si2 C9 111.95(11) . . ?
C14 Si2 C9 109.01(12) . . ?
C27 Si3 C26 111.10(17) . . ?
C27 Si3 C21 110.32(13) . . ?
C26 Si3 C21 110.41(15) . . ?
C27 Si3 C28 110.37(15) . . ?
C26 Si3 C28 107.37(15) . . ?
C21 Si3 C28 107.15(12) . . ?
C19 N2 Ti2 177.23(17) . . ?
C37 N4 Ti2 168.00(18) . . ?
C37 C38 C39 118.4(2) . . ?
C37 C38 C40 121.7(2) . . ?
C39 C38 C40 119.6(2) . . ?
C39 N5 Ti1 174.59(18) . . ?
N5 C39 C38 179.4(3) . . ?
C17 N1 Ti1 170.63(18) . . ?
N4 C37 C38 177.2(2) . . ?
Si4 C35 H35A 109.5 . . ?
Si4 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si4 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C29 C30 105.2(2) . . ?
C33 C29 Si4 127.69(17) . . ?
C30 C29 Si4 126.75(18) . . ?
C33 C29 Ti2 72.78(13) . . ?
C30 C29 Ti2 72.28(13) . . ?
Si4 C29 Ti2 124.94(11) . . ?
N2 C19 C18 179.4(2) . . ?
N1 C17 C18 175.3(2) . . ?
C22 C21 C25 105.2(2) . . ?
C22 C21 Si3 126.18(19) . . ?
C25 C21 Si3 128.00(19) . . ?
C22 C21 Ti2 72.14(14) . . ?
C25 C21 Ti2 71.42(14) . . ?
Si3 C21 Ti2 127.82(12) . . ?
C12 C13 C10 107.6(2) . . ?
C12 C13 Ti1 73.44(13) . . ?
C10 C13 Ti1 71.95(13) . . ?
C12 C13 H13 126.2 . . ?
C10 C13 H13 126.2 . . ?
Ti1 C13 H13 120.2 . . ?
C10 C9 C11 105.3(2) . . ?
C10 C9 Si2 127.57(18) . . ?
C11 C9 Si2 126.75(17) . . ?
C10 C9 Ti1 72.54(13) . . ?
C11 C9 Ti1 72.55(13) . . ?
Si2 C9 Ti1 124.86(11) . . ?
C2 C1 C5 105.3(2) . . ?
C2 C1 Si1 126.44(18) . . ?
C5 C1 Si1 126.35(18) . . ?
C2 C1 Ti1 72.27(13) . . ?
C5 C1 Ti1 71.62(13) . . ?
Si1 C1 Ti1 132.68(11) . . ?
C19 C18 C17 118.07(19) . . ?
C19 C18 C20 119.6(2) . . ?
C17 C18 C20 122.2(2) . . ?
C12 C11 C9 108.9(2) . . ?
C12 C11 Ti1 73.94(13) . . ?
C9 C11 Ti1 72.36(13) . . ?
C12 C11 H11 125.5 . . ?
C9 C11 H11 125.5 . . ?
Ti1 C11 H11 119.8 . . ?
N3 C20 C18 176.9(3) . . ?
Si2 C15 H15A 109.4 . . ?
Si2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C10 C9 109.8(2) . . ?
C13 C10 Ti1 73.67(13) . . ?
C9 C10 Ti1 72.63(12) . . ?
C13 C10 H10 125.1 . . ?
C9 C10 H10 125.1 . . ?
Ti1 C10 H10 120.2 . . ?
C13 C12 C11 108.4(2) . . ?
C13 C12 Ti1 72.68(13) . . ?
C11 C12 Ti1 71.76(13) . . ?
C13 C12 H12 125.8 . . ?
C11 C12 H12 125.8 . . ?
Ti1 C12 H12 121.6 . . ?
C32 C33 C29 109.8(2) . . ?
C32 C33 Ti2 73.66(14) . . ?
C29 C33 Ti2 72.14(13) . . ?
C32 C33 H33 125.1 . . ?
C29 C33 H33 125.2 . . ?
Ti2 C33 H33 120.9 . . ?
Si4 C34 H34A 109.5 . . ?
Si4 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si4 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C23 C22 C21 110.0(2) . . ?
C23 C22 Ti2 73.60(14) . . ?
C21 C22 Ti2 73.14(13) . . ?
C23 C22 H22 125.1 . . ?
C21 C22 H22 124.9 . . ?
Ti2 C22 H22 119.7 . . ?
Si4 C36 H36A 109.5 . . ?
Si4 C36 H36B 109.4 . . ?
H36A C36 H36B 109.5 . . ?
Si4 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C31 C32 C33 107.4(2) . . ?
C31 C32 Ti2 73.07(14) . . ?
C33 C32 Ti2 71.80(14) . . ?
C31 C32 H32 126.3 . . ?
C33 C32 H32 126.3 . . ?
Ti2 C32 H32 120.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.4 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C24 C25 C21 109.1(2) . . ?
C24 C25 Ti2 73.70(14) . . ?
C21 C25 Ti2 73.52(14) . . ?
C24 C25 H25 125.4 . . ?
C21 C25 H25 125.5 . . ?
Ti2 C25 H25 118.9 . . ?
C31 C30 C29 109.2(2) . . ?
C31 C30 Ti2 74.24(14) . . ?
C29 C30 Ti2 72.24(13) . . ?
C31 C30 H30 125.3 . . ?
C29 C30 H30 125.5 . . ?
Ti2 C30 H30 120.0 . . ?
C3 C2 C1 109.7(2) . . ?
C3 C2 Ti1 72.75(14) . . ?
C1 C2 Ti1 73.13(13) . . ?
C3 C2 H2 125.1 . . ?
C1 C2 H2 125.3 . . ?
Ti1 C2 H2 120.4 . . ?
C30 C31 C32 108.5(2) . . ?
C30 C31 Ti2 71.44(14) . . ?
C32 C31 Ti2 72.75(14) . . ?
C30 C31 H31 125.7 . . ?
C32 C31 H31 125.8 . . ?
Ti2 C31 H31 121.8 . . ?
C2 C3 C4 107.8(2) . . ?
C2 C3 Ti1 73.05(14) . . ?
C4 C3 Ti1 72.67(14) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 H3 126.1 . . ?
Ti1 C3 H3 120.3 . . ?
C44 C43 C42 121.1(3) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C4 C5 C1 109.2(2) . . ?
C4 C5 Ti1 73.06(13) . . ?
C1 C5 Ti1 73.43(13) . . ?
C4 C5 H5 125.4 . . ?
C1 C5 H5 125.4 . . ?
Ti1 C5 H5 119.8 . . ?
C24 C23 C22 107.3(2) . . ?
C24 C23 Ti2 72.58(14) . . ?
C22 C23 Ti2 71.92(14) . . ?
C24 C23 H23 126.4 . . ?
C22 C23 H23 126.3 . . ?
Ti2 C23 H23 121.2 . . ?
C5 C4 C3 108.0(2) . . ?
C5 C4 Ti1 72.63(13) . . ?
C3 C4 Ti1 72.92(13) . . ?
C5 C4 H4 125.9 . . ?
C3 C4 H4 126.0 . . ?
Ti1 C4 H4 120.2 . . ?
Si1 C7 H7A 109.4 . . ?
Si1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C45 C44 C43 119.1(3) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.5 . . ?
Si2 C14 H14A 109.4 . . ?
Si2 C14 H14B 109.4 . . ?
H14A C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C23 C24 C25 108.4(2) . . ?
C23 C24 Ti2 73.41(15) . . ?
C25 C24 Ti2 71.72(14) . . ?
C23 C24 H24 125.7 . . ?
C25 C24 H24 125.8 . . ?
Ti2 C24 H24 120.9 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si1 C8 H8C 109.4 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si3 C28 H28A 109.5 . . ?
Si3 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si3 C28 H28C 109.4 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C43 C42 C41 120.7(3) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C45 C46 C41 121.2(3) . . ?
C45 C46 H46 119.5 . . ?
C41 C46 H46 119.4 . . ?
C44 C45 C46 120.6(3) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.6 . . ?
Si1 C6 H6A 109.3 . . ?
Si1 C6 H6B 109.6 . . ?
H6A C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C42 C41 C46 117.4(3) . . ?
C42 C41 C47 121.2(3) . . ?
C46 C41 C47 121.5(3) . . ?
Si3 C27 H27A 109.5 . . ?
Si3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si3 C27 H27C 109.4 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C41 C47 H47A 109.5 . . ?
C41 C47 H47B 109.3 . . ?
H47A C47 H47B 109.5 . . ?
C41 C47 H47C 109.6 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si3 C26 H26A 109.5 . . ?
Si3 C26 H26B 109.4 . . ?
H26A C26 H26B 109.5 . . ?
Si3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N6 C40 C38 178.4(3) . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.070
_database_code_depnum_ccdc_archive 'CCDC 1019538'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H52 Cl2 Si4 Ti2'
_chemical_formula_sum            'C32 H52 Cl2 Si4 Ti2'
_chemical_formula_weight         715.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8280(4)
_cell_length_b                   9.4270(8)
_cell_length_c                   12.2471(14)
_cell_angle_alpha                71.689(6)
_cell_angle_beta                 78.624(6)
_cell_angle_gamma                89.462(5)
_cell_volume                     947.08(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    18529
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_F_000             378
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_exptl_absorpt_coefficient_mu    0.709
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 1 0.063
0 -1 0 0.080
0 0 -1 0.158
0 1 0 0.125
-1 0 0 0.060
1 0 0 0.129
-1 -1 -1 0.134
0 -1 1 0.082


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_reflns_number            18438
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_av_R_equivalents  0.0873
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.789
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             4284
_reflns_number_gt                3288
_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       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0770P)²+1.7053P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4284
_refine_ls_number_parameters     190
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0677
_refine_ls_wR_factor_ref         0.1924
_refine_ls_wR_factor_gt          0.1675
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.52426(7) 0.92275(8) 0.16735(7) 0.0459(2) Uani 1 1 d . . . . .
Cl1 Cl 0.67452(10) 1.06673(11) -0.03947(10) 0.0514(3) Uani 1 1 d . . . . .
Si1 Si 0.79938(14) 1.16036(16) 0.25809(13) 0.0639(4) Uani 1 1 d . . . . .
Si2 Si 0.27724(15) 0.55322(15) 0.27161(14) 0.0560(4) Uani 0.9 1 d . . P A 1
C1 C 0.6008(4) 1.0997(4) 0.2531(4) 0.0452(8) Uani 1 1 d . . . . .
C9 C 0.4700(5) 0.6583(4) 0.2382(4) 0.0491(9) Uani 1 1 d . . . A 1
C13 C 0.5807(6) 0.6959(5) 0.1292(4) 0.0613(11) Uani 1 1 d . . . . .
H13 H 0.5658 0.6872 0.0584 0.074 Uiso 1 1 d R U . A .
C10 C 0.5450(6) 0.6893(5) 0.3182(5) 0.0630(12) Uani 1 1 d . . . A 1
H10 H 0.5000 0.6747 0.3966 0.076 Uiso 1 1 d R U . . .
C2 C 0.5120(5) 1.1771(5) 0.1719(4) 0.0571(11) Uani 1 1 d . . . . .
H2 H 0.5490 1.2579 0.1050 0.069 Uiso 1 1 d R U . . .
C3 C 0.3634(6) 1.1167(7) 0.2050(6) 0.0764(17) Uani 1 1 d . . . . .
H3 H 0.2836 1.1497 0.1652 0.092 Uiso 1 1 d R U . . .
C6 C 0.7756(10) 1.3274(9) 0.3074(11) 0.154(4) Uani 1 1 d . U . . .
H6A H 0.8180 1.3108 0.3765 0.185 Uiso 1 1 d R U . . .
H6B H 0.6675 1.3446 0.3251 0.185 Uiso 1 1 d R U . . .
H6C H 0.8287 1.4132 0.2463 0.185 Uiso 1 1 d R U . . .
C5 C 0.4995(5) 0.9889(5) 0.3414(4) 0.0581(11) Uani 1 1 d . . . . .
H5 H 0.5246 0.9218 0.4084 0.070 Uiso 1 1 d R U . . .
C4 C 0.3523(5) 0.9983(7) 0.3098(6) 0.0810(19) Uani 1 1 d . . . . .
H4 H 0.2645 0.9363 0.3507 0.097 Uiso 1 1 d R U . . .
C12 C 0.7214(5) 0.7510(5) 0.1526(5) 0.0635(12) Uani 1 1 d . . . . .
H12 H 0.8145 0.7830 0.0990 0.076 Uiso 1 1 d R U . . .
C11 C 0.6924(6) 0.7463(6) 0.2665(5) 0.0687(13) Uani 1 1 d . . . . .
H11 H 0.7617 0.7770 0.3039 0.082 Uiso 1 1 d R U . A .
C14 C 0.2849(7) 0.3725(6) 0.3865(5) 0.0761(14) Uani 1 1 d . . . A 1
H14A H 0.2739 0.3885 0.4612 0.091 Uiso 1 1 d R U . A 1
H14B H 0.3825 0.3302 0.3687 0.091 Uiso 1 1 d R U . . .
H14C H 0.2025 0.3049 0.3894 0.091 Uiso 1 1 d R U . . .
C15 C 0.1168(6) 0.6581(7) 0.3215(7) 0.096(2) Uani 1 1 d . . . A 1
H15A H 0.0224 0.6233 0.3080 0.116 Uiso 1 1 d R U . . .
H15B H 0.1369 0.7626 0.2781 0.116 Uiso 1 1 d R U . . .
H15C H 0.1069 0.6437 0.4038 0.116 Uiso 1 1 d R U . A 1
C8 C 0.9373(7) 1.1793(12) 0.1219(6) 0.135(3) Uani 1 1 d . U . . .
H8A H 0.9027 1.1155 0.0831 0.162 Uiso 1 1 d R U . . .
H8B H 1.0366 1.1507 0.1395 0.162 Uiso 1 1 d R U . . .
H8C H 0.9456 1.2813 0.0715 0.162 Uiso 1 1 d R U . . .
C7 C 0.8772(8) 1.0211(9) 0.3771(6) 0.100(2) Uani 1 1 d . U . . .
H7A H 0.9029 0.9339 0.3542 0.120 Uiso 1 1 d R U . . .
H7B H 0.8002 0.9935 0.4486 0.120 Uiso 1 1 d R U . . .
H7C H 0.9682 1.0638 0.3892 0.120 Uiso 1 1 d R U . . .
C16 C 0.2471(8) 0.5169(7) 0.1365(6) 0.0886(18) Uani 1 1 d . . . . .
H16A H 0.1574 0.4503 0.1550 0.106 Uiso 1 1 d R U . A .
H16B H 0.3362 0.4725 0.1047 0.106 Uiso 1 1 d R U . . .
H16C H 0.2321 0.6100 0.0797 0.106 Uiso 1 1 d R U . . .
Si2A Si 0.2869(11) 0.5819(9) 0.3468(8) 0.0337(18) Uani 0.1 1 d . . P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 C13 2.357(4) . ?
Ti1 C4 2.360(4) . ?
Ti1 C5 2.373(4) . ?
Ti1 C12 2.385(4) . ?
Ti1 C9 2.386(4) . ?
Ti1 C1 2.396(4) . ?
Ti1 C3 2.407(4) . ?
Ti1 C2 2.416(4) . ?
Ti1 C11 2.417(5) . ?
Ti1 C10 2.421(5) . ?
Ti1 Cl1 2.5545(12) 2_675 ?
Ti1 Cl1 2.5623(14) . ?
Cl1 Ti1 2.5546(12) 2_675 ?
Si1 C8 1.820(7) . ?
Si1 C6 1.852(8) . ?
Si1 C1 1.868(4) . ?
Si1 C7 1.869(7) . ?
Si2 C15 1.836(6) . ?
Si2 C14 1.849(5) . ?
Si2 C16 1.860(6) . ?
Si2 C9 1.884(4) . ?
C1 C2 1.406(6) . ?
C1 C5 1.410(6) . ?
C9 C10 1.387(6) . ?
C9 C13 1.434(6) . ?
C13 C12 1.463(7) . ?
C13 H13 0.9299 . ?
C10 C11 1.363(7) . ?
C10 H10 0.9300 . ?
C2 C3 1.367(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.398(9) . ?
C3 H3 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9601 . ?
C6 H6C 0.9600 . ?
C5 C4 1.422(7) . ?
C5 H5 0.9300 . ?
C4 H4 0.9300 . ?
C12 C11 1.355(7) . ?
C12 H12 0.9300 . ?
C11 H11 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C7 H7A 0.9599 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?

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
C13 Ti1 C4 136.4(2) . . ?
C13 Ti1 C5 131.76(17) . . ?
C4 Ti1 C5 34.96(18) . . ?
C13 Ti1 C12 35.92(17) . . ?
C4 Ti1 C12 140.6(2) . . ?
C5 Ti1 C12 112.25(19) . . ?
C13 Ti1 C9 35.19(16) . . ?
C4 Ti1 C9 101.26(19) . . ?
C5 Ti1 C9 103.65(15) . . ?
C12 Ti1 C9 57.87(15) . . ?
C13 Ti1 C1 145.17(15) . . ?
C4 Ti1 C1 57.45(14) . . ?
C5 Ti1 C1 34.38(14) . . ?
C12 Ti1 C1 110.39(16) . . ?
C9 Ti1 C1 133.62(14) . . ?
C13 Ti1 C3 156.36(18) . . ?
C4 Ti1 C3 34.1(2) . . ?
C5 Ti1 C3 56.91(19) . . ?
C12 Ti1 C3 166.94(18) . . ?
C9 Ti1 C3 128.83(19) . . ?
C1 Ti1 C3 56.60(14) . . ?
C13 Ti1 C2 167.82(18) . . ?
C4 Ti1 C2 55.78(19) . . ?
C5 Ti1 C2 56.07(16) . . ?
C12 Ti1 C2 136.51(17) . . ?
C9 Ti1 C2 156.74(16) . . ?
C1 Ti1 C2 33.96(14) . . ?
C3 Ti1 C2 32.92(17) . . ?
C13 Ti1 C11 57.00(17) . . ?
C4 Ti1 C11 108.2(2) . . ?
C5 Ti1 C11 80.61(18) . . ?
C12 Ti1 C11 32.77(18) . . ?
C9 Ti1 C11 56.34(15) . . ?
C1 Ti1 C11 89.28(16) . . ?
C3 Ti1 C11 137.5(2) . . ?
C2 Ti1 C11 122.87(16) . . ?
C13 Ti1 C10 56.30(16) . . ?
C4 Ti1 C10 88.7(2) . . ?
C5 Ti1 C10 75.71(16) . . ?
C12 Ti1 C10 54.90(17) . . ?
C9 Ti1 C10 33.52(14) . . ?
C1 Ti1 C10 100.85(15) . . ?
C3 Ti1 C10 122.8(2) . . ?
C2 Ti1 C10 131.42(16) . . ?
C11 Ti1 C10 32.74(17) . . ?
C13 Ti1 Cl1 83.08(12) . 2_675 ?
C4 Ti1 Cl1 94.20(16) . 2_675 ?
C5 Ti1 Cl1 129.00(12) . 2_675 ?
C12 Ti1 Cl1 115.12(14) . 2_675 ?
C9 Ti1 Cl1 86.47(10) . 2_675 ?
C1 Ti1 Cl1 131.43(10) . 2_675 ?
C3 Ti1 Cl1 77.65(12) . 2_675 ?
C2 Ti1 Cl1 98.03(11) . 2_675 ?
C11 Ti1 Cl1 139.09(13) . 2_675 ?
C10 Ti1 Cl1 118.52(11) . 2_675 ?
C13 Ti1 Cl1 89.50(13) . . ?
C4 Ti1 Cl1 132.47(18) . . ?
C5 Ti1 Cl1 128.18(11) . . ?
C12 Ti1 Cl1 81.85(12) . . ?
C9 Ti1 Cl1 124.16(11) . . ?
C1 Ti1 Cl1 93.84(10) . . ?
C3 Ti1 Cl1 99.26(18) . . ?
C2 Ti1 Cl1 78.99(12) . . ?
C11 Ti1 Cl1 108.34(14) . . ?
C10 Ti1 Cl1 136.75(13) . . ?
Cl1 Ti1 Cl1 77.00(4) 2_675 . ?
Ti1 Cl1 Ti1 103.00(4) 2_675 . ?
C8 Si1 C6 117.2(5) . . ?
C8 Si1 C1 112.2(3) . . ?
C6 Si1 C1 105.8(3) . . ?
C8 Si1 C7 106.2(4) . . ?
C6 Si1 C7 103.8(4) . . ?
C1 Si1 C7 111.4(3) . . ?
C15 Si2 C14 110.2(3) . . ?
C15 Si2 C16 109.1(3) . . ?
C14 Si2 C16 109.0(3) . . ?
C15 Si2 C9 112.0(2) . . ?
C14 Si2 C9 107.6(2) . . ?
C16 Si2 C9 108.8(3) . . ?
C2 C1 C5 106.2(4) . . ?
C2 C1 Si1 125.6(3) . . ?
C5 C1 Si1 126.9(3) . . ?
C2 C1 Ti1 73.8(2) . . ?
C5 C1 Ti1 71.9(2) . . ?
Si1 C1 Ti1 129.16(19) . . ?
C10 C9 C13 106.1(4) . . ?
C10 C9 Si2 126.9(4) . . ?
C13 C9 Si2 126.0(3) . . ?
C10 C9 Ti1 74.6(3) . . ?
C13 C9 Ti1 71.3(2) . . ?
Si2 C9 Ti1 127.94(19) . . ?
C9 C13 C12 105.7(4) . . ?
C9 C13 Ti1 73.5(2) . . ?
C12 C13 Ti1 73.1(2) . . ?
C9 C13 H13 127.1 . . ?
C12 C13 H13 127.3 . . ?
Ti1 C13 H13 118.3 . . ?
C11 C10 C9 111.1(5) . . ?
C11 C10 Ti1 73.5(3) . . ?
C9 C10 Ti1 71.9(3) . . ?
C11 C10 H10 124.5 . . ?
C9 C10 H10 124.4 . . ?
Ti1 C10 H10 121.0 . . ?
C3 C2 C1 110.4(5) . . ?
C3 C2 Ti1 73.2(3) . . ?
C1 C2 Ti1 72.2(2) . . ?
C3 C2 H2 124.7 . . ?
C1 C2 H2 124.9 . . ?
Ti1 C2 H2 121.4 . . ?
C2 C3 C4 107.8(4) . . ?
C2 C3 Ti1 73.9(2) . . ?
C4 C3 Ti1 71.1(3) . . ?
C2 C3 H3 125.9 . . ?
C4 C3 H3 126.2 . . ?
Ti1 C3 H3 121.4 . . ?
Si1 C6 H6A 109.4 . . ?
Si1 C6 H6B 109.3 . . ?
H6A C6 H6B 109.5 . . ?
Si1 C6 H6C 109.7 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1 C5 C4 107.7(5) . . ?
C1 C5 Ti1 73.7(2) . . ?
C4 C5 Ti1 72.0(3) . . ?
C1 C5 H5 126.1 . . ?
C4 C5 H5 126.2 . . ?
Ti1 C5 H5 120.0 . . ?
C3 C4 C5 107.8(4) . . ?
C3 C4 Ti1 74.8(3) . . ?
C5 C4 Ti1 73.0(2) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 126.3 . . ?
Ti1 C4 H4 117.5 . . ?
C11 C12 C13 107.9(4) . . ?
C11 C12 Ti1 74.9(3) . . ?
C13 C12 Ti1 71.0(2) . . ?
C11 C12 H12 125.9 . . ?
C13 C12 H12 126.2 . . ?
Ti1 C12 H12 120.2 . . ?
C12 C11 C10 109.2(5) . . ?
C12 C11 Ti1 72.3(3) . . ?
C10 C11 Ti1 73.8(3) . . ?
C12 C11 H11 125.7 . . ?
C10 C11 H11 125.1 . . ?
Ti1 C11 H11 120.1 . . ?
Si2 C14 H14A 109.3 . . ?
Si2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si2 C14 H14C 109.6 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.3 . . ?
Si2 C15 H15B 109.2 . . ?
H15A C15 H15B 109.5 . . ?
Si2 C15 H15C 109.9 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.2 . . ?
H8A C8 H8B 109.5 . . ?
Si1 C8 H8C 109.8 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C7 H7A 109.0 . . ?
Si1 C7 H7B 109.6 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.8 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C16 H16A 109.7 . . ?
Si2 C16 H16B 109.6 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.1 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

_refine_diff_density_max         1.126
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.084


_database_code_depnum_ccdc_archive 'CCDC 1019539'
