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

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

data_025ZRT16
_database_code_depnum_ccdc_archive 'CCDC 1847787'
_audit_update_record             
;
2018-06-06 deposited with the CCDC.
2018-08-24 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT412_025ZRT16            
;
PROBLEM: Short Intra XH3 .. XHn     H12A   ..  H13A    ..       1.73 Ang.  
RESPONSE: H12A and H13A are H atoms on adjacent methyl groups, respectively, on the indenyl group. 
The steric crowding in the ligand makes these interactions common.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H33 Cl2 N Si Ti'
_chemical_formula_sum            'C21 H33 Cl2 N Si Ti'
_chemical_formula_weight         446.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   8.2680(6)
_cell_length_b                   11.8794(7)
_cell_length_c                   12.9943(7)
_cell_angle_alpha                71.395(5)
_cell_angle_beta                 78.040(5)
_cell_angle_gamma                70.734(6)
_cell_volume                     1134.41(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4852
_cell_measurement_theta_min      3.5890
_cell_measurement_theta_max      75.8810

_exptl_crystal_description       shard
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_F_000             472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.157
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    5.894
_shelx_estimated_absorpt_T_min   0.458
_shelx_estimated_absorpt_T_max   0.719
_exptl_absorpt_correction_T_min  0.77127
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            9522
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.613
_diffrn_reflns_theta_max         74.466
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             4437
_reflns_number_gt                3763
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    
;
Superflip
Palatinus, L.; Chapuis, G. J. Appl. Cryst. 2007, 40, 786-790.
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
Burnett, M. N.; Johnson, C. K. 
ORTEP-III Report ORNL-6895. 
Oak Ridge National Laboratory, Tennessee, USA 1996.
;

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0522P)²+1.0427P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4437
_refine_ls_number_parameters     246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.1286
_refine_ls_wR_factor_gt          0.1195
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_restrained_S_all      1.174
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9966(4) 0.7311(3) 0.3339(2) 0.0283(6) Uani 1 1 d . . . . .
C2 C 0.8740(4) 0.7034(3) 0.4284(2) 0.0331(6) Uani 1 1 d . . . . .
C3 C 0.8220(4) 0.6017(3) 0.4287(2) 0.0343(6) Uani 1 1 d . . . . .
C4 C 0.9087(4) 0.4629(3) 0.2937(3) 0.0355(7) Uani 1 1 d . . . . .
C5 C 1.0247(4) 0.4387(3) 0.2050(3) 0.0338(6) Uani 1 1 d . . . . .
C6 C 1.1537(4) 0.5027(3) 0.1597(2) 0.0312(6) Uani 1 1 d . . . . .
C7 C 1.1607(4) 0.5969(3) 0.1978(2) 0.0285(6) Uani 1 1 d . . . . .
C8 C 1.0318(4) 0.6324(2) 0.2820(2) 0.0270(5) Uani 1 1 d . . . . .
C9 C 0.9158(4) 0.5584(3) 0.3352(2) 0.0312(6) Uani 1 1 d . . . . .
C10 C 0.8036(5) 0.7740(4) 0.5137(3) 0.0451(8) Uani 1 1 d . . . . .
H10A H 0.6801 0.8147 0.5095 0.068 Uiso 1 1 calc R U . . .
H10B H 0.8639 0.8366 0.5006 0.068 Uiso 1 1 calc R U . . .
H10C H 0.8211 0.7165 0.5864 0.068 Uiso 1 1 calc R U . . .
C11 C 0.7023(5) 0.5445(4) 0.5187(3) 0.0479(9) Uani 1 1 d . . . . .
H11A H 0.6763 0.5839 0.5783 0.072 Uiso 1 1 calc R U . . .
H11B H 0.7575 0.4556 0.5462 0.072 Uiso 1 1 calc R U . . .
H11C H 0.5950 0.5568 0.4902 0.072 Uiso 1 1 calc R U . . .
C12 C 0.7745(5) 0.3940(4) 0.3442(4) 0.0590(11) Uani 1 1 d . . . . .
H12A H 0.7755 0.3421 0.2986 0.088 Uiso 1 1 calc R U . . .
H12B H 0.6603 0.4537 0.3492 0.088 Uiso 1 1 calc R U . . .
H12C H 0.8007 0.3417 0.4175 0.088 Uiso 1 1 calc R U . . .
C13 C 1.0242(6) 0.3390(4) 0.1558(4) 0.0561(10) Uani 1 1 d . . . . .
H13A H 0.9232 0.3090 0.1890 0.084 Uiso 1 1 calc R U . . .
H13B H 1.1295 0.2701 0.1696 0.084 Uiso 1 1 calc R U . . .
H13C H 1.0197 0.3736 0.0768 0.084 Uiso 1 1 calc R U . . .
C14 C 1.2879(5) 0.4638(3) 0.0696(3) 0.0447(8) Uani 1 1 d . . . . .
H14A H 1.3446 0.5290 0.0327 0.067 Uiso 1 1 calc R U . . .
H14B H 1.2321 0.4502 0.0168 0.067 Uiso 1 1 calc R U . . .
H14C H 1.3739 0.3869 0.1010 0.067 Uiso 1 1 calc R U . . .
C15 C 1.3131(4) 0.6490(3) 0.1632(3) 0.0365(7) Uani 1 1 d . . . . .
H15A H 1.4201 0.5810 0.1649 0.055 Uiso 1 1 calc R U . . .
H15B H 1.3124 0.6957 0.2133 0.055 Uiso 1 1 calc R U . . .
H15C H 1.3058 0.7041 0.0888 0.055 Uiso 1 1 calc R U . . .
C16 C 1.0199(5) 0.9796(3) 0.3628(3) 0.0471(8) Uani 1 1 d . . . . .
H16A H 1.0658 1.0488 0.3191 0.071 Uiso 1 1 calc R U . . .
H16B H 1.1025 0.9206 0.4129 0.071 Uiso 1 1 calc R U . . .
H16C H 0.9104 1.0112 0.4048 0.071 Uiso 1 1 calc R U . . .
C17 C 1.1224(4) 0.9388(3) 0.1392(3) 0.0390(7) Uani 1 1 d . . . . .
H17A H 1.1004 0.9039 0.0863 0.059 Uiso 1 1 calc R U . . .
H17B H 1.2438 0.9038 0.1523 0.059 Uiso 1 1 calc R U . . .
H17C H 1.0961 1.0290 0.1102 0.059 Uiso 1 1 calc R U . . .
C18 C 0.6416(4) 1.0569(3) 0.2091(3) 0.0344(6) Uani 1 1 d . . . . .
C19 C 0.5247(5) 1.0897(3) 0.3095(3) 0.0492(9) Uani 1 1 d . . . . .
H19A H 0.4648 1.0262 0.3463 0.074 Uiso 1 1 calc R U . . .
H19B H 0.4397 1.1704 0.2866 0.074 Uiso 1 1 calc R U . . .
H19C H 0.5947 1.0936 0.3599 0.074 Uiso 1 1 calc R U . . .
C20 C 0.7361(5) 1.1553(3) 0.1548(3) 0.0449(8) Uani 1 1 d . . . . .
H20A H 0.8079 1.1556 0.2060 0.067 Uiso 1 1 calc R U . . .
H20B H 0.6519 1.2368 0.1344 0.067 Uiso 1 1 calc R U . . .
H20C H 0.8094 1.1367 0.0892 0.067 Uiso 1 1 calc R U . . .
C21 C 0.5346(4) 1.0543(3) 0.1285(3) 0.0408(7) Uani 1 1 d . . . . .
H21A H 0.6111 1.0306 0.0657 0.061 Uiso 1 1 calc R U . . .
H21B H 0.4546 1.1368 0.1035 0.061 Uiso 1 1 calc R U . . .
H21C H 0.4692 0.9941 0.1641 0.061 Uiso 1 1 calc R U . . .
N1 N 0.7684(3) 0.9330(2) 0.2472(2) 0.0296(5) Uani 1 1 d . . . . .
Si1 Si 0.98323(10) 0.90007(7) 0.26992(7) 0.03007(19) Uani 1 1 d . . . . .
Cl1 Cl 0.46641(9) 0.78241(8) 0.34974(7) 0.0435(2) Uani 1 1 d . . . . .
Cl2 Cl 0.74366(11) 0.74923(7) 0.10350(6) 0.0429(2) Uani 1 1 d . . . . .
Ti1 Ti 0.74151(6) 0.77288(5) 0.27013(4) 0.02662(14) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.445(4) . ?
C1 C8 1.454(4) . ?
C1 Si1 1.886(3) . ?
C1 Ti1 2.270(3) . ?
C2 C3 1.409(5) . ?
C2 C10 1.508(4) . ?
C2 Ti1 2.316(3) . ?
C3 C9 1.444(4) . ?
C3 C11 1.506(4) . ?
C3 Ti1 2.413(3) . ?
C4 C5 1.379(4) . ?
C4 C9 1.425(5) . ?
C4 C12 1.512(4) . ?
C5 C6 1.433(4) . ?
C5 C13 1.516(4) . ?
C6 C7 1.380(4) . ?
C6 C14 1.511(4) . ?
C7 C8 1.423(4) . ?
C7 C15 1.508(4) . ?
C8 C9 1.437(4) . ?
C8 Ti1 2.432(3) . ?
C9 Ti1 2.447(3) . ?
C16 Si1 1.873(3) . ?
C17 Si1 1.860(3) . ?
C18 N1 1.497(4) . ?
C18 C21 1.517(5) . ?
C18 C20 1.525(5) . ?
C18 C19 1.530(4) . ?
N1 Si1 1.755(3) . ?
N1 Ti1 1.910(2) . ?
Si1 Ti1 2.8749(10) . ?
Cl1 Ti1 2.2773(9) . ?
Cl2 Ti1 2.2664(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C8 105.1(2) . . ?
C2 C1 Si1 116.3(2) . . ?
C8 C1 Si1 129.5(2) . . ?
C2 C1 Ti1 73.37(17) . . ?
C8 C1 Ti1 78.19(17) . . ?
Si1 C1 Ti1 87.01(11) . . ?
C3 C2 C1 110.3(3) . . ?
C3 C2 C10 123.4(3) . . ?
C1 C2 C10 126.2(3) . . ?
C3 C2 Ti1 76.49(18) . . ?
C1 C2 Ti1 69.91(16) . . ?
C10 C2 Ti1 118.6(2) . . ?
C2 C3 C9 107.8(3) . . ?
C2 C3 C11 124.0(3) . . ?
C9 C3 C11 128.0(3) . . ?
C2 C3 Ti1 68.93(17) . . ?
C9 C3 Ti1 74.01(16) . . ?
C11 C3 Ti1 126.9(2) . . ?
C5 C4 C9 117.7(3) . . ?
C5 C4 C12 121.9(3) . . ?
C9 C4 C12 120.4(3) . . ?
C4 C5 C6 121.2(3) . . ?
C4 C5 C13 120.7(3) . . ?
C6 C5 C13 118.0(3) . . ?
C7 C6 C5 121.8(3) . . ?
C7 C6 C14 119.4(3) . . ?
C5 C6 C14 118.8(3) . . ?
C6 C7 C8 118.2(3) . . ?
C6 C7 C15 121.2(3) . . ?
C8 C7 C15 120.1(3) . . ?
C7 C8 C9 119.3(3) . . ?
C7 C8 C1 131.7(3) . . ?
C9 C8 C1 108.9(2) . . ?
C7 C8 Ti1 130.0(2) . . ?
C9 C8 Ti1 73.44(16) . . ?
C1 C8 Ti1 66.00(15) . . ?
C4 C9 C8 121.0(3) . . ?
C4 C9 C3 131.7(3) . . ?
C8 C9 C3 107.2(3) . . ?
C4 C9 Ti1 121.5(2) . . ?
C8 C9 Ti1 72.32(16) . . ?
C3 C9 Ti1 71.45(16) . . ?
N1 C18 C21 111.0(2) . . ?
N1 C18 C20 110.0(3) . . ?
C21 C18 C20 109.2(3) . . ?
N1 C18 C19 107.9(3) . . ?
C21 C18 C19 110.2(3) . . ?
C20 C18 C19 108.5(3) . . ?
C18 N1 Si1 128.5(2) . . ?
C18 N1 Ti1 128.1(2) . . ?
Si1 N1 Ti1 103.26(12) . . ?
N1 Si1 C17 111.24(14) . . ?
N1 Si1 C16 115.97(14) . . ?
C17 Si1 C16 106.95(17) . . ?
N1 Si1 C1 91.00(12) . . ?
C17 Si1 C1 116.84(13) . . ?
C16 Si1 C1 114.55(16) . . ?
N1 Si1 Ti1 40.29(8) . . ?
C17 Si1 Ti1 116.08(11) . . ?
C16 Si1 Ti1 136.17(13) . . ?
C1 Si1 Ti1 52.05(9) . . ?
N1 Ti1 Cl2 107.24(8) . . ?
N1 Ti1 C1 76.33(11) . . ?
Cl2 Ti1 C1 118.97(7) . . ?
N1 Ti1 Cl1 106.20(8) . . ?
Cl2 Ti1 Cl1 103.98(4) . . ?
C1 Ti1 Cl1 134.40(8) . . ?
N1 Ti1 C2 89.46(11) . . ?
Cl2 Ti1 C2 147.07(8) . . ?
C1 Ti1 C2 36.71(10) . . ?
Cl1 Ti1 C2 97.96(8) . . ?
N1 Ti1 C3 123.87(12) . . ?
Cl2 Ti1 C3 123.54(9) . . ?
C1 Ti1 C3 59.91(11) . . ?
Cl1 Ti1 C3 84.64(8) . . ?
C2 Ti1 C3 34.58(12) . . ?
N1 Ti1 C8 104.86(10) . . ?
Cl2 Ti1 C8 89.92(7) . . ?
C1 Ti1 C8 35.81(10) . . ?
Cl1 Ti1 C8 140.10(7) . . ?
C2 Ti1 C8 57.94(10) . . ?
C3 Ti1 C8 57.18(9) . . ?
N1 Ti1 C9 135.87(11) . . ?
Cl2 Ti1 C9 92.05(8) . . ?
C1 Ti1 C9 59.68(10) . . ?
Cl1 Ti1 C9 106.95(7) . . ?
C2 Ti1 C9 57.81(11) . . ?
C3 Ti1 C9 34.54(10) . . ?
C8 Ti1 C9 34.24(9) . . ?
N1 Ti1 Si1 36.45(8) . . ?
Cl2 Ti1 Si1 112.56(3) . . ?
C1 Ti1 Si1 40.94(7) . . ?
Cl1 Ti1 Si1 133.52(3) . . ?
C2 Ti1 Si1 65.30(9) . . ?
C3 Ti1 Si1 97.53(8) . . ?
C8 Ti1 Si1 68.97(7) . . ?
C9 Ti1 Si1 99.60(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 C1 C2 C3 -6.0(3) . . . . ?
Si1 C1 C2 C3 144.4(2) . . . . ?
Ti1 C1 C2 C3 66.4(2) . . . . ?
C8 C1 C2 C10 176.2(3) . . . . ?
Si1 C1 C2 C10 -33.4(4) . . . . ?
Ti1 C1 C2 C10 -111.4(3) . . . . ?
C8 C1 C2 Ti1 -72.42(19) . . . . ?
Si1 C1 C2 Ti1 77.96(17) . . . . ?
C1 C2 C3 C9 2.0(3) . . . . ?
C10 C2 C3 C9 179.9(3) . . . . ?
Ti1 C2 C3 C9 64.3(2) . . . . ?
C1 C2 C3 C11 176.7(3) . . . . ?
C10 C2 C3 C11 -5.5(5) . . . . ?
Ti1 C2 C3 C11 -121.1(3) . . . . ?
C1 C2 C3 Ti1 -62.3(2) . . . . ?
C10 C2 C3 Ti1 115.6(3) . . . . ?
C9 C4 C5 C6 3.2(5) . . . . ?
C12 C4 C5 C6 -178.5(3) . . . . ?
C9 C4 C5 C13 -179.6(3) . . . . ?
C12 C4 C5 C13 -1.3(5) . . . . ?
C4 C5 C6 C7 -4.4(5) . . . . ?
C13 C5 C6 C7 178.3(3) . . . . ?
C4 C5 C6 C14 174.2(3) . . . . ?
C13 C5 C6 C14 -3.1(5) . . . . ?
C5 C6 C7 C8 -2.0(5) . . . . ?
C14 C6 C7 C8 179.4(3) . . . . ?
C5 C6 C7 C15 169.7(3) . . . . ?
C14 C6 C7 C15 -8.9(5) . . . . ?
C6 C7 C8 C9 9.1(4) . . . . ?
C15 C7 C8 C9 -162.7(3) . . . . ?
C6 C7 C8 C1 -175.4(3) . . . . ?
C15 C7 C8 C1 12.8(5) . . . . ?
C6 C7 C8 Ti1 -83.4(3) . . . . ?
C15 C7 C8 Ti1 104.9(3) . . . . ?
C2 C1 C8 C7 -168.0(3) . . . . ?
Si1 C1 C8 C7 47.0(5) . . . . ?
Ti1 C1 C8 C7 123.0(3) . . . . ?
C2 C1 C8 C9 7.8(3) . . . . ?
Si1 C1 C8 C9 -137.2(2) . . . . ?
Ti1 C1 C8 C9 -61.2(2) . . . . ?
C2 C1 C8 Ti1 68.94(19) . . . . ?
Si1 C1 C8 Ti1 -76.0(2) . . . . ?
C5 C4 C9 C8 4.1(5) . . . . ?
C12 C4 C9 C8 -174.2(3) . . . . ?
C5 C4 C9 C3 -176.0(3) . . . . ?
C12 C4 C9 C3 5.7(5) . . . . ?
C5 C4 C9 Ti1 91.4(3) . . . . ?
C12 C4 C9 Ti1 -86.9(4) . . . . ?
C7 C8 C9 C4 -10.4(4) . . . . ?
C1 C8 C9 C4 173.2(3) . . . . ?
Ti1 C8 C9 C4 116.6(3) . . . . ?
C7 C8 C9 C3 169.7(3) . . . . ?
C1 C8 C9 C3 -6.7(3) . . . . ?
Ti1 C8 C9 C3 -63.3(2) . . . . ?
C7 C8 C9 Ti1 -127.0(3) . . . . ?
C1 C8 C9 Ti1 56.6(2) . . . . ?
C2 C3 C9 C4 -177.0(3) . . . . ?
C11 C3 C9 C4 8.6(6) . . . . ?
Ti1 C3 C9 C4 -116.0(3) . . . . ?
C2 C3 C9 C8 2.9(3) . . . . ?
C11 C3 C9 C8 -171.5(3) . . . . ?
Ti1 C3 C9 C8 63.9(2) . . . . ?
C2 C3 C9 Ti1 -61.0(2) . . . . ?
C11 C3 C9 Ti1 124.6(3) . . . . ?
C21 C18 N1 Si1 139.9(2) . . . . ?
C20 C18 N1 Si1 18.9(4) . . . . ?
C19 C18 N1 Si1 -99.2(3) . . . . ?
C21 C18 N1 Ti1 -33.9(4) . . . . ?
C20 C18 N1 Ti1 -154.9(2) . . . . ?
C19 C18 N1 Ti1 86.9(3) . . . . ?
C18 N1 Si1 C17 -69.3(3) . . . . ?
Ti1 N1 Si1 C17 105.72(15) . . . . ?
C18 N1 Si1 C16 53.2(3) . . . . ?
Ti1 N1 Si1 C16 -131.78(16) . . . . ?
C18 N1 Si1 C1 171.3(2) . . . . ?
Ti1 N1 Si1 C1 -13.70(13) . . . . ?
C18 N1 Si1 Ti1 -175.0(3) . . . . ?
C2 C1 Si1 N1 -58.6(2) . . . . ?
C8 C1 Si1 N1 83.2(3) . . . . ?
Ti1 C1 Si1 N1 11.20(10) . . . . ?
C2 C1 Si1 C17 -173.1(2) . . . . ?
C8 C1 Si1 C17 -31.3(3) . . . . ?
Ti1 C1 Si1 C17 -103.31(15) . . . . ?
C2 C1 Si1 C16 60.7(3) . . . . ?
C8 C1 Si1 C16 -157.5(3) . . . . ?
Ti1 C1 Si1 C16 130.51(15) . . . . ?
C2 C1 Si1 Ti1 -69.8(2) . . . . ?
C8 C1 Si1 Ti1 72.0(3) . . . . ?

_refine_diff_density_max         0.462
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.075

_shelxl_version_number           2014-3

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

data_013ZRT17
_database_code_depnum_ccdc_archive 'CCDC 1847789'
_audit_update_record             
;
2018-06-06 deposited with the CCDC.
2018-08-24 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT412_013ZRT17            
;
PROBLEM: Short Intra XH3 .. XHn     H12C   ..  H13A    ..       1.76 Ang.  
RESPONSE: H12C and H13A are H atoms on adjacent methyl C atoms in main 
ligand structure on one of the indenyl ligands.
The steric crowding in this ligand system makes these interactions common.
The H atoms have been placed in calculated positions using AFIX 137, 
based on residual electron density.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H37 Cl2 N Si Ti, C5 H12'
_chemical_formula_sum            'C32 H49 Cl2 N Si Ti'
_chemical_formula_weight         594.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   9.9660(2)
_cell_length_b                   12.4507(4)
_cell_length_c                   15.2615(4)
_cell_angle_alpha                112.445(3)
_cell_angle_beta                 108.902(2)
_cell_angle_gamma                90.786(2)
_cell_volume                     1635.29(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    12159
_cell_measurement_theta_min      3.9300
_cell_measurement_theta_max      76.1680

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_F_000             636
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.372
_exptl_crystal_size_mid          0.329
_exptl_crystal_size_min          0.063
_exptl_absorpt_coefficient_mu    4.211
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.44350
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150.0(5)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            18216
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.890
_diffrn_reflns_theta_max         74.501
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6669
_reflns_number_gt                6313
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    
;
SUPERFLIP 
Palatinus, L.; Chapuis, G. J. Appl. Cryst. 2007, 40, 786-790.
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
ORTEP3 for Windows. Farrugia, L. J. J. Appl. Cryst. 1997, 30, 565.
;
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0898P)²+0.6102P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6669
_refine_ls_number_parameters     395
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.1188
_refine_ls_wR_factor_gt          0.1148
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_restrained_S_all      0.954
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.00668(17) 0.28153(14) 0.38197(13) 0.0253(3) Uani 1 1 d . . . . .
C2 C 0.11575(18) 0.37651(15) 0.40586(14) 0.0284(3) Uani 1 1 d . . . . .
C3 C 0.17970(18) 0.43924(14) 0.51190(14) 0.0292(3) Uani 1 1 d . . . . .
C4 C 0.12811(19) 0.41603(15) 0.66219(14) 0.0312(4) Uani 1 1 d . . . . .
C5 C 0.0375(2) 0.35130(17) 0.68207(14) 0.0336(4) Uani 1 1 d . . . . .
C6 C -0.08050(19) 0.26539(16) 0.60219(14) 0.0310(4) Uani 1 1 d . . . . .
C7 C -0.10458(17) 0.23936(14) 0.50152(13) 0.0268(3) Uani 1 1 d . . . . .
C8 C -0.00459(17) 0.29656(14) 0.47834(12) 0.0241(3) Uani 1 1 d . . . . .
C9 C 0.10633(17) 0.38899(14) 0.55831(13) 0.0264(3) Uani 1 1 d . . . . .
C10 C 0.1628(2) 0.40297(18) 0.33112(17) 0.0387(4) Uani 1 1 d . . . . .
H10A H 0.1233 0.4718 0.3233 0.058 Uiso 1 1 calc R U . . .
H10B H 0.1280 0.3350 0.2654 0.058 Uiso 1 1 calc R U . . .
H10C H 0.2679 0.4194 0.3560 0.058 Uiso 1 1 calc R U . . .
C11 C 0.2935(2) 0.54574(16) 0.56335(17) 0.0403(4) Uani 1 1 d . . . . .
H11A H 0.3166 0.5634 0.5121 0.060 Uiso 1 1 calc R U . . .
H11B H 0.3799 0.5304 0.6076 0.060 Uiso 1 1 calc R U . . .
H11C H 0.2584 0.6130 0.6040 0.060 Uiso 1 1 calc R U . . .
C12 C 0.2443(3) 0.5144(2) 0.74496(17) 0.0509(5) Uani 1 1 d . . . . .
H12A H 0.2172 0.5900 0.7459 0.076 Uiso 1 1 calc R U . . .
H12B H 0.3346 0.5049 0.7322 0.076 Uiso 1 1 calc R U . . .
H12C H 0.2569 0.5121 0.8106 0.076 Uiso 1 1 calc R U . . .
C13 C 0.0551(3) 0.3726(2) 0.79008(17) 0.0505(5) Uani 1 1 d . . . . .
H13A H 0.1401 0.4316 0.8372 0.076 Uiso 1 1 calc R U . . .
H13B H 0.0666 0.2988 0.7989 0.076 Uiso 1 1 calc R U . . .
H13C H -0.0302 0.4010 0.8040 0.076 Uiso 1 1 calc R U . . .
C14 C -0.1835(2) 0.2042(2) 0.62881(18) 0.0426(4) Uani 1 1 d . . . . .
H14A H -0.2441 0.2593 0.6556 0.064 Uiso 1 1 calc R U . . .
H14B H -0.1290 0.1768 0.6802 0.064 Uiso 1 1 calc R U . . .
H14C H -0.2441 0.1367 0.5679 0.064 Uiso 1 1 calc R U . . .
C15 C -0.24007(19) 0.16219(16) 0.41872(15) 0.0334(4) Uani 1 1 d . . . . .
H15A H -0.2351 0.0801 0.4090 0.050 Uiso 1 1 calc R U . . .
H15B H -0.2500 0.1697 0.3554 0.050 Uiso 1 1 calc R U . . .
H15C H -0.3231 0.1867 0.4380 0.050 Uiso 1 1 calc R U . . .
C16 C -0.1169(2) 0.00452(17) 0.25216(16) 0.0408(4) Uani 1 1 d . . . . .
H16A H -0.0975 -0.0638 0.2014 0.061 Uiso 1 1 calc R U . . .
H16B H -0.2197 0.0093 0.2291 0.061 Uiso 1 1 calc R U . . .
H16C H -0.0887 -0.0037 0.3168 0.061 Uiso 1 1 calc R U . . .
C17 C -0.0780(2) 0.1562(2) 0.14614(15) 0.0442(5) Uani 1 1 d . . . . .
H17A H -0.0007 0.2000 0.1408 0.066 Uiso 1 1 calc R U . . .
H17B H -0.1602 0.1988 0.1429 0.066 Uiso 1 1 calc R U . . .
H17C H -0.1073 0.0780 0.0901 0.066 Uiso 1 1 calc R U . . .
C18 C 0.23653(18) 0.03595(15) 0.27722(12) 0.0264(3) Uani 1 1 d . . . . .
C19 C 0.36221(18) 0.00915(15) 0.33466(13) 0.0275(3) Uani 1 1 d . . . . .
H19 H 0.4067 0.0578 0.4049 0.033 Uiso 1 1 calc R U . . .
C20 C 0.42238(18) -0.08733(15) 0.29027(13) 0.0285(3) Uani 1 1 d . . . . .
H20 H 0.5076 -0.1030 0.3311 0.034 Uiso 1 1 calc R U . . .
C21 C 0.36167(18) -0.16223(15) 0.18729(13) 0.0290(3) Uani 1 1 d . . . . .
C22 C 0.2390(2) -0.13364(18) 0.13011(13) 0.0368(4) Uani 1 1 d . . . . .
H22 H 0.1960 -0.1815 0.0595 0.044 Uiso 1 1 calc R U . . .
C23 C 0.1780(2) -0.03695(18) 0.17364(14) 0.0362(4) Uani 1 1 d . . . . .
H23 H 0.0946 -0.0200 0.1321 0.043 Uiso 1 1 calc R U . . .
C24 C 0.4270(2) -0.27122(17) 0.14209(14) 0.0344(4) Uani 1 1 d . . . . .
C25 C 0.4224(3) -0.3521(2) 0.1966(2) 0.0542(6) Uani 1 1 d . . . . .
H25A H 0.4592 -0.4243 0.1660 0.081 Uiso 1 1 calc R U . . .
H25B H 0.3231 -0.3721 0.1900 0.081 Uiso 1 1 calc R U . . .
H25C H 0.4819 -0.3114 0.2686 0.081 Uiso 1 1 calc R U . . .
C26 C 0.3458(3) -0.3405(2) 0.02867(17) 0.0556(6) Uani 1 1 d . . . . .
H26A H 0.3516 -0.2914 -0.0075 0.083 Uiso 1 1 calc R U . . .
H26B H 0.2449 -0.3635 0.0168 0.083 Uiso 1 1 calc R U . . .
H26C H 0.3886 -0.4112 0.0038 0.083 Uiso 1 1 calc R U . . .
C27 C 0.5828(2) -0.2353(2) 0.15854(19) 0.0530(6) Uani 1 1 d . . . . .
H27A H 0.5873 -0.1816 0.1261 0.080 Uiso 1 1 calc R U . . .
H27B H 0.6234 -0.3054 0.1287 0.080 Uiso 1 1 calc R U . . .
H27C H 0.6378 -0.1955 0.2314 0.080 Uiso 1 1 calc R U . . .
N1 N 0.17006(15) 0.13087(12) 0.32093(11) 0.0265(3) Uani 1 1 d . . . . .
Si1 Si -0.01251(5) 0.14074(4) 0.26971(3) 0.02780(12) Uani 1 1 d . . . . .
Cl1 Cl 0.21335(5) 0.12240(4) 0.54267(3) 0.03242(12) Uani 1 1 d . . . . .
Cl2 Cl 0.45619(4) 0.31048(4) 0.51488(4) 0.03732(12) Uani 1 1 d . . . . .
Ti1 Ti 0.22085(3) 0.23943(2) 0.46163(2) 0.02206(10) Uani 1 1 d . . . . .
C1S C 0.1201(7) 0.3699(7) 0.0453(6) 0.0690(17) Uani 0.596(8) 1 d D . P A 1
H1S1 H 0.1144 0.3933 0.1128 0.104 Uiso 0.596(8) 1 calc R U P A 1
H1S2 H 0.0240 0.3593 -0.0044 0.104 Uiso 0.596(8) 1 calc R U P A 1
H1S3 H 0.1834 0.4312 0.0457 0.104 Uiso 0.596(8) 1 calc R U P A 1
C3S C 0.3129(7) 0.2585(7) 0.1000(5) 0.075(2) Uani 0.596(8) 1 d D . P A 1
H3S1 H 0.3878 0.3214 0.1128 0.090 Uiso 0.596(8) 1 calc R U P A 1
H3S2 H 0.2928 0.2793 0.1634 0.090 Uiso 0.596(8) 1 calc R U P A 1
C2S C 0.1762(7) 0.2618(7) 0.0186(4) 0.0714(18) Uani 0.596(8) 1 d D . P A 1
H2S1 H 0.1967 0.2462 -0.0441 0.086 Uiso 0.596(8) 1 calc R U P A 1
H2S2 H 0.1014 0.1974 0.0031 0.086 Uiso 0.596(8) 1 calc R U P A 1
C4S C 0.3752(7) 0.1480(6) 0.0809(5) 0.085(2) Uani 0.596(8) 1 d D . P A 1
H4S1 H 0.4029 0.1299 0.0207 0.103 Uiso 0.596(8) 1 calc R U P A 1
H4S2 H 0.2992 0.0835 0.0637 0.103 Uiso 0.596(8) 1 calc R U P A 1
C5S C 0.5024(9) 0.1473(10) 0.1655(6) 0.088(2) Uani 0.596(8) 1 d D . P A 1
H5S1 H 0.5790 0.2107 0.1839 0.132 Uiso 0.596(8) 1 calc R U P A 1
H5S2 H 0.5365 0.0715 0.1439 0.132 Uiso 0.596(8) 1 calc R U P A 1
H5S3 H 0.4753 0.1594 0.2245 0.132 Uiso 0.596(8) 1 calc R U P A 1
C1T C 0.172(3) 0.3358(12) 0.0451(15) 0.176(11) Uani 0.404(8) 1 d D U P A 2
H1T1 H 0.1645 0.3907 0.1088 0.265 Uiso 0.404(8) 1 calc R U P A 2
H1T2 H 0.0757 0.3047 -0.0067 0.265 Uiso 0.404(8) 1 calc R U P A 2
H1T3 H 0.2290 0.3772 0.0225 0.265 Uiso 0.404(8) 1 calc R U P A 2
C2T C 0.2464(15) 0.2322(10) 0.0619(9) 0.098(4) Uani 0.404(8) 1 d D U P A 2
H2T1 H 0.1916 0.1911 0.0868 0.118 Uiso 0.404(8) 1 calc R U P A 2
H2T2 H 0.2524 0.1748 -0.0024 0.118 Uiso 0.404(8) 1 calc R U P A 2
C3T C 0.3890(14) 0.2842(9) 0.1368(9) 0.095(3) Uani 0.404(8) 1 d D U P A 2
H3T1 H 0.3814 0.3506 0.1959 0.114 Uiso 0.404(8) 1 calc R U P A 2
H3T2 H 0.4461 0.3159 0.1072 0.114 Uiso 0.404(8) 1 calc R U P A 2
C4T C 0.4654(16) 0.1972(11) 0.1718(14) 0.142(7) Uani 0.404(8) 1 d D U P A 2
H4T1 H 0.5623 0.2391 0.2201 0.171 Uiso 0.404(8) 1 calc R U P A 2
H4T2 H 0.4148 0.1787 0.2117 0.171 Uiso 0.404(8) 1 calc R U P A 2
C5T C 0.4857(13) 0.0844(11) 0.1025(16) 0.149(8) Uani 0.404(8) 1 d D U P A 2
H5T1 H 0.4742 0.0236 0.1266 0.223 Uiso 0.404(8) 1 calc R U P A 2
H5T2 H 0.5824 0.0914 0.1000 0.223 Uiso 0.404(8) 1 calc R U P A 2
H5T3 H 0.4142 0.0628 0.0344 0.223 Uiso 0.404(8) 1 calc R 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
C1 C2 1.446(2) . ?
C1 C8 1.452(2) . ?
C1 Si1 1.8788(18) . ?
C1 Ti1 2.2682(15) . ?
C2 C3 1.410(3) . ?
C2 C10 1.503(2) . ?
C2 Ti1 2.3054(16) . ?
C3 C9 1.445(2) . ?
C3 C11 1.499(2) . ?
C3 Ti1 2.3917(16) . ?
C4 C5 1.379(3) . ?
C4 C9 1.429(3) . ?
C4 C12 1.506(3) . ?
C5 C6 1.433(3) . ?
C5 C13 1.515(3) . ?
C6 C7 1.379(3) . ?
C6 C14 1.511(2) . ?
C7 C8 1.424(2) . ?
C7 C15 1.508(2) . ?
C8 C9 1.433(2) . ?
C8 Ti1 2.4280(15) . ?
C9 Ti1 2.4492(16) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 Si1 1.859(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 Si1 1.872(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.398(2) . ?
C18 C19 1.404(2) . ?
C18 N1 1.409(2) . ?
C19 C20 1.387(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.398(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.393(3) . ?
C21 C24 1.530(2) . ?
C22 C23 1.390(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C27 1.522(3) . ?
C24 C26 1.526(3) . ?
C24 C25 1.541(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
N1 Si1 1.7592(14) . ?
N1 Ti1 1.9378(14) . ?
Si1 Ti1 2.8736(5) . ?
Cl1 Ti1 2.2564(4) . ?
Cl2 Ti1 2.2591(5) . ?
C1S C2S 1.428(9) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C3S C4S 1.482(9) . ?
C3S C2S 1.531(7) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C4S C5S 1.491(8) . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
C5S H5S1 0.9800 . ?
C5S H5S2 0.9800 . ?
C5S H5S3 0.9800 . ?
C1T C2T 1.562(15) . ?
C1T H1T1 0.9800 . ?
C1T H1T2 0.9800 . ?
C1T H1T3 0.9800 . ?
C2T C3T 1.450(13) . ?
C2T H2T1 0.9900 . ?
C2T H2T2 0.9900 . ?
C3T C4T 1.496(14) . ?
C3T H3T1 0.9900 . ?
C3T H3T2 0.9900 . ?
C4T C5T 1.464(15) . ?
C4T H4T1 0.9900 . ?
C4T H4T2 0.9900 . ?
C5T H5T1 0.9800 . ?
C5T H5T2 0.9800 . ?
C5T H5T3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C8 105.47(14) . . ?
C2 C1 Si1 116.99(12) . . ?
C8 C1 Si1 128.35(12) . . ?
C2 C1 Ti1 72.97(9) . . ?
C8 C1 Ti1 78.10(9) . . ?
Si1 C1 Ti1 87.20(6) . . ?
C3 C2 C1 110.08(15) . . ?
C3 C2 C10 123.55(16) . . ?
C1 C2 C10 126.29(17) . . ?
C3 C2 Ti1 75.91(9) . . ?
C1 C2 Ti1 70.17(9) . . ?
C10 C2 Ti1 118.02(11) . . ?
C2 C3 C9 107.63(15) . . ?
C2 C3 C11 124.43(17) . . ?
C9 C3 C11 127.70(17) . . ?
C2 C3 Ti1 69.22(9) . . ?
C9 C3 Ti1 74.81(9) . . ?
C11 C3 Ti1 125.70(12) . . ?
C5 C4 C9 117.56(16) . . ?
C5 C4 C12 122.60(18) . . ?
C9 C4 C12 119.82(18) . . ?
C4 C5 C6 121.60(16) . . ?
C4 C5 C13 120.98(19) . . ?
C6 C5 C13 117.36(18) . . ?
C7 C6 C5 121.57(16) . . ?
C7 C6 C14 119.11(18) . . ?
C5 C6 C14 119.30(17) . . ?
C6 C7 C8 118.03(16) . . ?
C6 C7 C15 121.19(16) . . ?
C8 C7 C15 120.50(15) . . ?
C7 C8 C9 119.97(15) . . ?
C7 C8 C1 131.24(16) . . ?
C9 C8 C1 108.76(14) . . ?
C7 C8 Ti1 127.91(11) . . ?
C9 C8 Ti1 73.72(9) . . ?
C1 C8 Ti1 66.08(8) . . ?
C4 C9 C8 120.74(15) . . ?
C4 C9 C3 131.64(16) . . ?
C8 C9 C3 107.62(15) . . ?
C4 C9 Ti1 122.57(11) . . ?
C8 C9 Ti1 72.10(9) . . ?
C3 C9 Ti1 70.47(9) . . ?
C2 C10 H10A 109.5 . . ?
C2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C12 H12A 109.5 . . ?
C4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C13 H13A 109.5 . . ?
C5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C6 C14 H14A 109.5 . . ?
C6 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C6 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 116.99(15) . . ?
C23 C18 N1 120.77(15) . . ?
C19 C18 N1 122.24(15) . . ?
C20 C19 C18 120.96(15) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 122.10(15) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 H20 118.9 . . ?
C22 C21 C20 116.73(16) . . ?
C22 C21 C24 122.65(16) . . ?
C20 C21 C24 120.61(15) . . ?
C23 C22 C21 121.70(16) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C22 C23 C18 121.49(16) . . ?
C22 C23 H23 119.3 . . ?
C18 C23 H23 119.3 . . ?
C27 C24 C26 108.57(18) . . ?
C27 C24 C21 110.01(16) . . ?
C26 C24 C21 112.43(16) . . ?
C27 C24 C25 108.71(19) . . ?
C26 C24 C25 108.48(19) . . ?
C21 C24 C25 108.57(16) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C18 N1 Si1 124.56(12) . . ?
C18 N1 Ti1 129.49(11) . . ?
Si1 N1 Ti1 101.92(7) . . ?
N1 Si1 C16 106.69(8) . . ?
N1 Si1 C17 118.28(9) . . ?
C16 Si1 C17 107.55(11) . . ?
N1 Si1 C1 91.26(7) . . ?
C16 Si1 C1 119.48(8) . . ?
C17 Si1 C1 113.24(9) . . ?
N1 Si1 Ti1 41.28(5) . . ?
C16 Si1 Ti1 112.06(7) . . ?
C17 Si1 Ti1 139.51(8) . . ?
C1 Si1 Ti1 52.03(5) . . ?
N1 Ti1 Cl1 104.11(4) . . ?
N1 Ti1 Cl2 105.48(4) . . ?
Cl1 Ti1 Cl2 104.743(19) . . ?
N1 Ti1 C1 75.98(6) . . ?
Cl1 Ti1 C1 116.06(4) . . ?
Cl2 Ti1 C1 137.66(4) . . ?
N1 Ti1 C2 88.27(6) . . ?
Cl1 Ti1 C2 146.96(4) . . ?
Cl2 Ti1 C2 101.07(5) . . ?
C1 Ti1 C2 36.86(6) . . ?
N1 Ti1 C3 122.89(6) . . ?
Cl1 Ti1 C3 126.58(5) . . ?
Cl2 Ti1 C3 87.01(4) . . ?
C1 Ti1 C3 60.24(6) . . ?
C2 Ti1 C3 34.87(6) . . ?
N1 Ti1 C8 104.97(6) . . ?
Cl1 Ti1 C8 88.80(4) . . ?
Cl2 Ti1 C8 142.26(4) . . ?
C1 Ti1 C8 35.82(5) . . ?
C2 Ti1 C8 58.26(5) . . ?
C3 Ti1 C8 57.63(5) . . ?
N1 Ti1 C9 135.41(6) . . ?
Cl1 Ti1 C9 94.04(4) . . ?
Cl2 Ti1 C9 108.69(4) . . ?
C1 Ti1 C9 59.48(6) . . ?
C2 Ti1 C9 57.90(6) . . ?
C3 Ti1 C9 34.72(6) . . ?
C8 Ti1 C9 34.18(5) . . ?
N1 Ti1 Si1 36.80(4) . . ?
Cl1 Ti1 Si1 106.988(18) . . ?
Cl2 Ti1 Si1 135.699(19) . . ?
C1 Ti1 Si1 40.77(4) . . ?
C2 Ti1 Si1 65.54(5) . . ?
C3 Ti1 Si1 97.92(5) . . ?
C8 Ti1 Si1 68.44(4) . . ?
C9 Ti1 Si1 99.09(4) . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C4S C3S C2S 118.8(6) . . ?
C4S C3S H3S1 107.6 . . ?
C2S C3S H3S1 107.6 . . ?
C4S C3S H3S2 107.6 . . ?
C2S C3S H3S2 107.6 . . ?
H3S1 C3S H3S2 107.0 . . ?
C1S C2S C3S 115.0(6) . . ?
C1S C2S H2S1 108.5 . . ?
C3S C2S H2S1 108.5 . . ?
C1S C2S H2S2 108.5 . . ?
C3S C2S H2S2 108.5 . . ?
H2S1 C2S H2S2 107.5 . . ?
C3S C4S C5S 116.5(7) . . ?
C3S C4S H4S1 108.2 . . ?
C5S C4S H4S1 108.2 . . ?
C3S C4S H4S2 108.2 . . ?
C5S C4S H4S2 108.2 . . ?
H4S1 C4S H4S2 107.3 . . ?
C4S C5S H5S1 109.5 . . ?
C4S C5S H5S2 109.5 . . ?
H5S1 C5S H5S2 109.5 . . ?
C4S C5S H5S3 109.5 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?
C2T C1T H1T1 109.5 . . ?
C2T C1T H1T2 109.5 . . ?
H1T1 C1T H1T2 109.5 . . ?
C2T C1T H1T3 109.5 . . ?
H1T1 C1T H1T3 109.5 . . ?
H1T2 C1T H1T3 109.5 . . ?
C3T C2T C1T 106.4(12) . . ?
C3T C2T H2T1 110.5 . . ?
C1T C2T H2T1 110.5 . . ?
C3T C2T H2T2 110.5 . . ?
C1T C2T H2T2 110.5 . . ?
H2T1 C2T H2T2 108.6 . . ?
C2T C3T C4T 112.1(11) . . ?
C2T C3T H3T1 109.2 . . ?
C4T C3T H3T1 109.2 . . ?
C2T C3T H3T2 109.2 . . ?
C4T C3T H3T2 109.2 . . ?
H3T1 C3T H3T2 107.9 . . ?
C5T C4T C3T 123.3(15) . . ?
C5T C4T H4T1 106.5 . . ?
C3T C4T H4T1 106.5 . . ?
C5T C4T H4T2 106.5 . . ?
C3T C4T H4T2 106.5 . . ?
H4T1 C4T H4T2 106.5 . . ?
C4T C5T H5T1 109.5 . . ?
C4T C5T H5T2 109.5 . . ?
H5T1 C5T H5T2 109.5 . . ?
C4T C5T H5T3 109.5 . . ?
H5T1 C5T H5T3 109.5 . . ?
H5T2 C5T H5T3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 C1 C2 C3 6.07(17) . . . . ?
Si1 C1 C2 C3 -143.64(12) . . . . ?
Ti1 C1 C2 C3 -65.96(12) . . . . ?
C8 C1 C2 C10 -177.19(15) . . . . ?
Si1 C1 C2 C10 33.1(2) . . . . ?
Ti1 C1 C2 C10 110.79(16) . . . . ?
C8 C1 C2 Ti1 72.03(10) . . . . ?
Si1 C1 C2 Ti1 -77.68(9) . . . . ?
C1 C2 C3 C9 -3.15(18) . . . . ?
C10 C2 C3 C9 179.99(15) . . . . ?
Ti1 C2 C3 C9 -65.50(11) . . . . ?
C1 C2 C3 C11 -177.88(15) . . . . ?
C10 C2 C3 C11 5.3(3) . . . . ?
Ti1 C2 C3 C11 119.77(16) . . . . ?
C1 C2 C3 Ti1 62.35(11) . . . . ?
C10 C2 C3 Ti1 -114.51(16) . . . . ?
C9 C4 C5 C6 -4.1(2) . . . . ?
C12 C4 C5 C6 174.26(18) . . . . ?
C9 C4 C5 C13 178.73(17) . . . . ?
C12 C4 C5 C13 -2.9(3) . . . . ?
C4 C5 C6 C7 3.3(3) . . . . ?
C13 C5 C6 C7 -179.50(17) . . . . ?
C4 C5 C6 C14 -175.03(17) . . . . ?
C13 C5 C6 C14 2.2(2) . . . . ?
C5 C6 C7 C8 2.9(2) . . . . ?
C14 C6 C7 C8 -178.85(15) . . . . ?
C5 C6 C7 C15 -171.13(15) . . . . ?
C14 C6 C7 C15 7.2(2) . . . . ?
C6 C7 C8 C9 -7.8(2) . . . . ?
C15 C7 C8 C9 166.22(14) . . . . ?
C6 C7 C8 C1 174.39(15) . . . . ?
C15 C7 C8 C1 -11.6(3) . . . . ?
C6 C7 C8 Ti1 84.43(18) . . . . ?
C15 C7 C8 Ti1 -101.54(17) . . . . ?
C2 C1 C8 C7 171.32(15) . . . . ?
Si1 C1 C8 C7 -43.7(2) . . . . ?
Ti1 C1 C8 C7 -120.33(16) . . . . ?
C2 C1 C8 C9 -6.68(16) . . . . ?
Si1 C1 C8 C9 138.35(13) . . . . ?
Ti1 C1 C8 C9 61.67(11) . . . . ?
C2 C1 C8 Ti1 -68.36(10) . . . . ?
Si1 C1 C8 Ti1 76.67(12) . . . . ?
C5 C4 C9 C8 -0.9(2) . . . . ?
C12 C4 C9 C8 -179.38(17) . . . . ?
C5 C4 C9 C3 179.49(16) . . . . ?
C12 C4 C9 C3 1.0(3) . . . . ?
C5 C4 C9 Ti1 -88.39(18) . . . . ?
C12 C4 C9 Ti1 93.17(19) . . . . ?
C7 C8 C9 C4 7.0(2) . . . . ?
C1 C8 C9 C4 -174.74(14) . . . . ?
Ti1 C8 C9 C4 -117.78(14) . . . . ?
C7 C8 C9 C3 -173.33(14) . . . . ?
C1 C8 C9 C3 4.93(17) . . . . ?
Ti1 C8 C9 C3 61.89(10) . . . . ?
C7 C8 C9 Ti1 124.78(14) . . . . ?
C1 C8 C9 Ti1 -56.96(10) . . . . ?
C2 C3 C9 C4 178.50(16) . . . . ?
C11 C3 C9 C4 -7.0(3) . . . . ?
Ti1 C3 C9 C4 116.67(18) . . . . ?
C2 C3 C9 C8 -1.12(17) . . . . ?
C11 C3 C9 C8 173.38(16) . . . . ?
Ti1 C3 C9 C8 -62.95(10) . . . . ?
C2 C3 C9 Ti1 61.83(11) . . . . ?
C11 C3 C9 Ti1 -123.67(17) . . . . ?
C23 C18 C19 C20 -1.6(3) . . . . ?
N1 C18 C19 C20 177.68(15) . . . . ?
C18 C19 C20 C21 -0.1(3) . . . . ?
C19 C20 C21 C22 1.7(3) . . . . ?
C19 C20 C21 C24 -177.02(17) . . . . ?
C20 C21 C22 C23 -1.4(3) . . . . ?
C24 C21 C22 C23 177.24(19) . . . . ?
C21 C22 C23 C18 -0.4(3) . . . . ?
C19 C18 C23 C22 1.9(3) . . . . ?
N1 C18 C23 C22 -177.45(18) . . . . ?
C22 C21 C24 C27 123.0(2) . . . . ?
C20 C21 C24 C27 -58.4(2) . . . . ?
C22 C21 C24 C26 1.8(3) . . . . ?
C20 C21 C24 C26 -179.55(19) . . . . ?
C22 C21 C24 C25 -118.2(2) . . . . ?
C20 C21 C24 C25 60.4(2) . . . . ?
C23 C18 N1 Si1 23.1(2) . . . . ?
C19 C18 N1 Si1 -156.24(13) . . . . ?
C23 C18 N1 Ti1 176.26(14) . . . . ?
C19 C18 N1 Ti1 -3.0(2) . . . . ?
C18 N1 Si1 C16 54.54(15) . . . . ?
Ti1 N1 Si1 C16 -104.64(9) . . . . ?
C18 N1 Si1 C17 -66.71(16) . . . . ?
Ti1 N1 Si1 C17 134.12(10) . . . . ?
C18 N1 Si1 C1 175.90(13) . . . . ?
Ti1 N1 Si1 C1 16.73(7) . . . . ?
C18 N1 Si1 Ti1 159.17(17) . . . . ?
C2 C1 Si1 N1 55.33(13) . . . . ?
C8 C1 Si1 N1 -86.36(15) . . . . ?
Ti1 C1 Si1 N1 -13.94(6) . . . . ?
C2 C1 Si1 C16 165.35(13) . . . . ?
C8 C1 Si1 C16 23.66(18) . . . . ?
Ti1 C1 Si1 C16 96.08(9) . . . . ?
C2 C1 Si1 C17 -66.35(15) . . . . ?
C8 C1 Si1 C17 151.96(15) . . . . ?
Ti1 C1 Si1 C17 -135.62(9) . . . . ?
C2 C1 Si1 Ti1 69.27(11) . . . . ?
C8 C1 Si1 Ti1 -72.42(13) . . . . ?
C4S C3S C2S C1S 177.2(6) . . . . ?
C2S C3S C4S C5S -176.0(6) . . . . ?
C1T C2T C3T C4T 171.6(14) . . . . ?
C2T C3T C4T C5T 54(2) . . . . ?

_refine_diff_density_max         0.520
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.063

_shelxl_version_number           2014-3

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

data_095ZRT16
_database_code_depnum_ccdc_archive 'CCDC 1847788'
_audit_update_record             
;
2018-06-06 deposited with the CCDC.
2018-08-24 downloaded from the CCDC.
;

_vrf_PLAT412_095ZRT16            
;
PROBLEM: Short Intra XH3 .. XHn     H12A   ..  H13A    ..       1.77 Ang.  
RESPONSE: H12A and H13A are H atoms on the methyl C atoms bound to the main ligand structure 
on the indenyl group. The steric crowding in this ligand system makes these interactions common. 
The H atoms have been placed in calculated positions using AFIX 137, based on residual electron density.
;
_vrf_PLAT242_095ZRT16            
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C18 Check .  
RESPONSE: C18 is the methine C bound to two methyl groups, C19 and C20, whose ellipsoids are not particularly
distorted based on visual inspection, but also Ti1 and N1.
;

#End Validation Reply Form



_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H31 Cl2 N Si Ti'
_chemical_formula_sum            'C20 H31 Cl2 N Si Ti'
_chemical_formula_weight         432.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/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                   11.5225(2)
_cell_length_b                   12.9843(2)
_cell_length_c                   15.2891(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.979(2)
_cell_angle_gamma                90
_cell_volume                     2209.70(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    12426
_cell_measurement_theta_min      4.4970
_cell_measurement_theta_max      76.1900

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_F_000             912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.195
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.129
_exptl_absorpt_coefficient_mu    6.035
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.57812
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.5035
_diffrn_reflns_number            26674
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.971
_diffrn_reflns_theta_max         76.288
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4617
_reflns_number_gt                4178
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    
;
SUPERFLIP 
Palatinus, L.; Chapuis, G. J. Appl. Cryst. 2007, 40, 786-790.
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
ORTEP3 for Windows. Farrugia, L. J. J. Appl. Cryst. 1997, 30, 565.
;
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0648P)²+0.5647P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4617
_refine_ls_number_parameters     236
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.0937
_refine_ls_wR_factor_gt          0.0897
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_restrained_S_all      0.956
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.32276(14) 0.17614(13) -0.01567(10) 0.0371(3) Uani 1 1 d . . . . .
C2 C 0.29137(15) 0.06832(14) -0.01906(11) 0.0410(3) Uani 1 1 d . . . . .
C3 C 0.36834(15) 0.01439(13) 0.05253(12) 0.0406(3) Uani 1 1 d . . . . .
C4 C 0.55372(15) 0.07529(14) 0.18111(13) 0.0446(4) Uani 1 1 d . . . . .
C5 C 0.62866(15) 0.15777(15) 0.20841(13) 0.0467(4) Uani 1 1 d . . . . .
C6 C 0.61461(15) 0.25056(14) 0.15610(12) 0.0434(4) Uani 1 1 d . . . . .
C7 C 0.51916(15) 0.26499(13) 0.08152(11) 0.0390(3) Uani 1 1 d . . . . .
C8 C 0.43366(13) 0.18370(12) 0.05602(10) 0.0340(3) Uani 1 1 d . . . . .
C9 C 0.45721(13) 0.08646(12) 0.10144(11) 0.0362(3) Uani 1 1 d . . . . .
C10 C 0.18902(19) 0.01795(19) -0.08687(14) 0.0602(5) Uani 1 1 d . . . . .
H10A H 0.2100 -0.0536 -0.0962 0.090 Uiso 1 1 calc R U . . .
H10B H 0.1734 0.0553 -0.1445 0.090 Uiso 1 1 calc R U . . .
H10C H 0.1169 0.0194 -0.0642 0.090 Uiso 1 1 calc R U . . .
C11 C 0.3639(2) -0.10009(14) 0.06690(17) 0.0569(5) Uani 1 1 d . . . . .
H11A H 0.3045 -0.1311 0.0160 0.085 Uiso 1 1 calc R U . . .
H11B H 0.3412 -0.1137 0.1233 0.085 Uiso 1 1 calc R U . . .
H11C H 0.4432 -0.1300 0.0707 0.085 Uiso 1 1 calc R U . . .
C12 C 0.5678(2) -0.0234(2) 0.2342(2) 0.0793(8) Uani 1 1 d . . . . .
H12A H 0.6179 -0.0111 0.2957 0.119 Uiso 1 1 calc R U . . .
H12B H 0.6060 -0.0753 0.2044 0.119 Uiso 1 1 calc R U . . .
H12C H 0.4886 -0.0481 0.2373 0.119 Uiso 1 1 calc R U . . .
C13 C 0.7302(2) 0.1515(2) 0.29430(18) 0.0735(7) Uani 1 1 d . . . . .
H13A H 0.7140 0.0955 0.3326 0.110 Uiso 1 1 calc R U . . .
H13B H 0.7361 0.2168 0.3272 0.110 Uiso 1 1 calc R U . . .
H13C H 0.8060 0.1380 0.2785 0.110 Uiso 1 1 calc R U . . .
C14 C 0.7091(2) 0.33377(19) 0.18315(16) 0.0640(6) Uani 1 1 d . . . . .
H14A H 0.6868 0.3929 0.1424 0.096 Uiso 1 1 calc R U . . .
H14B H 0.7870 0.3068 0.1791 0.096 Uiso 1 1 calc R U . . .
H14C H 0.7147 0.3555 0.2455 0.096 Uiso 1 1 calc R U . . .
C15 C 0.5132(2) 0.35611(15) 0.02001(16) 0.0572(5) Uani 1 1 d . . . . .
H15A H 0.4879 0.4171 0.0481 0.086 Uiso 1 1 calc R U . . .
H15B H 0.4551 0.3423 -0.0380 0.086 Uiso 1 1 calc R U . . .
H15C H 0.5926 0.3684 0.0099 0.086 Uiso 1 1 calc R U . . .
C16 C 0.2327(2) 0.41344(18) -0.0488(2) 0.0731(7) Uani 1 1 d . . . . .
H16A H 0.1579 0.4533 -0.0625 0.110 Uiso 1 1 calc R U . . .
H16B H 0.2750 0.4259 -0.0958 0.110 Uiso 1 1 calc R U . . .
H16C H 0.2838 0.4346 0.0101 0.110 Uiso 1 1 calc R U . . .
C17 C 0.0810(2) 0.2476(3) -0.15326(13) 0.0720(7) Uani 1 1 d . . . . .
H17A H 0.0301 0.1904 -0.1441 0.108 Uiso 1 1 calc R U . . .
H17B H 0.1204 0.2295 -0.2008 0.108 Uiso 1 1 calc R U . . .
H17C H 0.0315 0.3092 -0.1714 0.108 Uiso 1 1 calc R U . . .
C18 C 0.05556(16) 0.27922(14) 0.08882(11) 0.0432(4) Uani 1 1 d . . . . .
H18 H 0.0527 0.2335 0.1408 0.052 Uiso 1 1 calc R U . . .
C19 C 0.0784(2) 0.38881(18) 0.12507(17) 0.0650(6) Uani 1 1 d . . . . .
H19A H 0.1563 0.3918 0.1701 0.097 Uiso 1 1 calc R U . . .
H19B H 0.0147 0.4092 0.1534 0.097 Uiso 1 1 calc R U . . .
H19C H 0.0790 0.4359 0.0751 0.097 Uiso 1 1 calc R U . . .
C20 C -0.06444(19) 0.2700(3) 0.01874(17) 0.0751(7) Uani 1 1 d . . . . .
H20A H -0.0678 0.3200 -0.0299 0.113 Uiso 1 1 calc R U . . .
H20B H -0.1297 0.2840 0.0474 0.113 Uiso 1 1 calc R U . . .
H20C H -0.0733 0.2002 -0.0065 0.113 Uiso 1 1 calc R U . . .
N1 N 0.15344(12) 0.24232(11) 0.05136(9) 0.0373(3) Uani 1 1 d . . . . .
Si1 Si 0.19735(4) 0.27394(4) -0.04576(3) 0.04233(12) Uani 1 1 d . . . . .
Cl1 Cl 0.34546(4) 0.20931(4) 0.25311(3) 0.05175(13) Uani 1 1 d . . . . .
Cl2 Cl 0.14040(4) 0.01706(4) 0.14313(4) 0.05476(13) Uani 1 1 d . . . . .
Ti1 Ti 0.26276(2) 0.14217(2) 0.11371(2) 0.03162(9) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.443(2) . ?
C1 C8 1.456(2) . ?
C1 Si1 1.8892(17) . ?
C1 Ti1 2.3005(15) . ?
C2 C3 1.405(3) . ?
C2 C10 1.504(2) . ?
C2 Ti1 2.3441(16) . ?
C3 C9 1.445(2) . ?
C3 C11 1.505(2) . ?
C3 Ti1 2.3866(16) . ?
C4 C5 1.371(3) . ?
C4 C9 1.429(2) . ?
C4 C12 1.504(3) . ?
C5 C6 1.432(3) . ?
C5 C13 1.518(3) . ?
C6 C7 1.377(2) . ?
C6 C14 1.514(2) . ?
C7 C8 1.428(2) . ?
C7 C15 1.502(2) . ?
C8 C9 1.433(2) . ?
C8 Ti1 2.4176(14) . ?
C9 Ti1 2.4074(15) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 Si1 1.860(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 Si1 1.864(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N1 1.471(2) . ?
C18 C20 1.519(3) . ?
C18 C19 1.525(3) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
N1 Si1 1.7372(14) . ?
N1 Ti1 1.8883(13) . ?
Si1 Ti1 2.9138(5) . ?
Cl1 Ti1 2.2716(5) . ?
Cl2 Ti1 2.2709(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C8 104.80(14) . . ?
C2 C1 Si1 118.32(11) . . ?
C8 C1 Si1 127.25(12) . . ?
C2 C1 Ti1 73.55(9) . . ?
C8 C1 Ti1 76.47(8) . . ?
Si1 C1 Ti1 87.55(6) . . ?
C3 C2 C1 110.70(14) . . ?
C3 C2 C10 123.03(17) . . ?
C1 C2 C10 126.24(18) . . ?
C3 C2 Ti1 74.39(9) . . ?
C1 C2 Ti1 70.26(9) . . ?
C10 C2 Ti1 120.94(12) . . ?
C2 C3 C9 107.50(14) . . ?
C2 C3 C11 124.59(16) . . ?
C9 C3 C11 127.59(17) . . ?
C2 C3 Ti1 71.08(9) . . ?
C9 C3 Ti1 73.25(9) . . ?
C11 C3 Ti1 126.11(12) . . ?
C5 C4 C9 118.06(16) . . ?
C5 C4 C12 122.00(18) . . ?
C9 C4 C12 119.90(17) . . ?
C4 C5 C6 121.05(16) . . ?
C4 C5 C13 120.33(19) . . ?
C6 C5 C13 118.61(18) . . ?
C7 C6 C5 121.85(15) . . ?
C7 C6 C14 119.55(18) . . ?
C5 C6 C14 118.59(17) . . ?
C6 C7 C8 118.20(15) . . ?
C6 C7 C15 121.56(16) . . ?
C8 C7 C15 119.65(16) . . ?
C7 C8 C9 119.23(14) . . ?
C7 C8 C1 131.67(15) . . ?
C9 C8 C1 108.96(13) . . ?
C7 C8 Ti1 129.42(11) . . ?
C9 C8 Ti1 72.34(8) . . ?
C1 C8 Ti1 67.69(8) . . ?
C4 C9 C8 120.72(15) . . ?
C4 C9 C3 131.83(16) . . ?
C8 C9 C3 107.44(14) . . ?
C4 C9 Ti1 119.94(11) . . ?
C8 C9 Ti1 73.11(8) . . ?
C3 C9 Ti1 71.67(9) . . ?
C2 C10 H10A 109.5 . . ?
C2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C12 H12A 109.5 . . ?
C4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C13 H13A 109.5 . . ?
C5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C6 C14 H14A 109.5 . . ?
C6 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C6 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C18 C20 110.45(15) . . ?
N1 C18 C19 111.57(16) . . ?
C20 C18 C19 111.71(19) . . ?
N1 C18 H18 107.6 . . ?
C20 C18 H18 107.6 . . ?
C19 C18 H18 107.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 N1 Si1 132.68(11) . . ?
C18 N1 Ti1 120.42(10) . . ?
Si1 N1 Ti1 106.90(7) . . ?
N1 Si1 C16 111.47(10) . . ?
N1 Si1 C17 114.11(9) . . ?
C16 Si1 C17 105.57(14) . . ?
N1 Si1 C1 90.37(7) . . ?
C16 Si1 C1 120.14(10) . . ?
C17 Si1 C1 114.95(11) . . ?
N1 Si1 Ti1 38.32(5) . . ?
C16 Si1 Ti1 125.60(10) . . ?
C17 Si1 Ti1 126.99(10) . . ?
C1 Si1 Ti1 52.07(5) . . ?
N1 Ti1 Cl2 103.02(4) . . ?
N1 Ti1 Cl1 105.82(4) . . ?
Cl2 Ti1 Cl1 102.71(2) . . ?
N1 Ti1 C1 75.13(6) . . ?
Cl2 Ti1 C1 130.35(4) . . ?
Cl1 Ti1 C1 125.92(4) . . ?
N1 Ti1 C2 93.97(6) . . ?
Cl2 Ti1 C2 96.45(4) . . ?
Cl1 Ti1 C2 148.28(4) . . ?
C1 Ti1 C2 36.20(6) . . ?
N1 Ti1 C3 128.46(6) . . ?
Cl2 Ti1 C3 89.19(4) . . ?
Cl1 Ti1 C3 120.12(5) . . ?
C1 Ti1 C3 59.95(6) . . ?
C2 Ti1 C3 34.53(6) . . ?
N1 Ti1 C9 132.88(6) . . ?
Cl2 Ti1 C9 116.01(4) . . ?
Cl1 Ti1 C9 90.87(4) . . ?
C1 Ti1 C9 59.87(6) . . ?
C2 Ti1 C9 57.83(6) . . ?
C3 Ti1 C9 35.08(5) . . ?
N1 Ti1 C8 99.34(6) . . ?
Cl2 Ti1 C8 146.91(4) . . ?
Cl1 Ti1 C8 94.19(4) . . ?
C1 Ti1 C8 35.84(5) . . ?
C2 Ti1 C8 57.66(5) . . ?
C3 Ti1 C8 57.74(5) . . ?
C9 Ti1 C8 34.55(5) . . ?
N1 Ti1 Si1 34.78(4) . . ?
Cl2 Ti1 Si1 123.109(19) . . ?
Cl1 Ti1 Si1 120.98(2) . . ?
C1 Ti1 Si1 40.37(4) . . ?
C2 Ti1 Si1 65.13(5) . . ?
C3 Ti1 Si1 97.36(5) . . ?
C9 Ti1 Si1 98.97(4) . . ?
C8 Ti1 Si1 67.83(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 C1 C2 C3 6.89(17) . . . . ?
Si1 C1 C2 C3 -141.71(12) . . . . ?
Ti1 C1 C2 C3 -63.82(12) . . . . ?
C8 C1 C2 C10 -174.82(16) . . . . ?
Si1 C1 C2 C10 36.6(2) . . . . ?
Ti1 C1 C2 C10 114.47(17) . . . . ?
C8 C1 C2 Ti1 70.71(10) . . . . ?
Si1 C1 C2 Ti1 -77.89(10) . . . . ?
C1 C2 C3 C9 -3.41(18) . . . . ?
C10 C2 C3 C9 178.24(16) . . . . ?
Ti1 C2 C3 C9 -64.68(11) . . . . ?
C1 C2 C3 C11 -177.36(16) . . . . ?
C10 C2 C3 C11 4.3(3) . . . . ?
Ti1 C2 C3 C11 121.36(17) . . . . ?
C1 C2 C3 Ti1 61.28(11) . . . . ?
C10 C2 C3 Ti1 -117.07(17) . . . . ?
C9 C4 C5 C6 -3.2(3) . . . . ?
C12 C4 C5 C6 179.2(2) . . . . ?
C9 C4 C5 C13 177.96(19) . . . . ?
C12 C4 C5 C13 0.3(3) . . . . ?
C4 C5 C6 C7 6.4(3) . . . . ?
C13 C5 C6 C7 -174.8(2) . . . . ?
C4 C5 C6 C14 -172.43(19) . . . . ?
C13 C5 C6 C14 6.4(3) . . . . ?
C5 C6 C7 C8 -0.8(2) . . . . ?
C14 C6 C7 C8 177.98(17) . . . . ?
C5 C6 C7 C15 -171.95(17) . . . . ?
C14 C6 C7 C15 6.9(3) . . . . ?
C6 C7 C8 C9 -7.4(2) . . . . ?
C15 C7 C8 C9 163.87(16) . . . . ?
C6 C7 C8 C1 177.39(16) . . . . ?
C15 C7 C8 C1 -11.3(3) . . . . ?
C6 C7 C8 Ti1 83.16(19) . . . . ?
C15 C7 C8 Ti1 -105.56(18) . . . . ?
C2 C1 C8 C7 167.79(16) . . . . ?
Si1 C1 C8 C7 -47.4(2) . . . . ?
Ti1 C1 C8 C7 -123.62(17) . . . . ?
C2 C1 C8 C9 -7.78(17) . . . . ?
Si1 C1 C8 C9 137.03(13) . . . . ?
Ti1 C1 C8 C9 60.81(11) . . . . ?
C2 C1 C8 Ti1 -68.60(10) . . . . ?
Si1 C1 C8 Ti1 76.22(11) . . . . ?
C5 C4 C9 C8 -5.2(2) . . . . ?
C12 C4 C9 C8 172.5(2) . . . . ?
C5 C4 C9 C3 175.94(17) . . . . ?
C12 C4 C9 C3 -6.4(3) . . . . ?
C5 C4 C9 Ti1 -92.43(18) . . . . ?
C12 C4 C9 Ti1 85.2(2) . . . . ?
C7 C8 C9 C4 10.6(2) . . . . ?
C1 C8 C9 C4 -173.19(14) . . . . ?
Ti1 C8 C9 C4 -115.23(15) . . . . ?
C7 C8 C9 C3 -170.26(14) . . . . ?
C1 C8 C9 C3 5.95(17) . . . . ?
Ti1 C8 C9 C3 63.91(10) . . . . ?
C7 C8 C9 Ti1 125.84(14) . . . . ?
C1 C8 C9 Ti1 -57.96(10) . . . . ?
C2 C3 C9 C4 177.40(17) . . . . ?
C11 C3 C9 C4 -8.9(3) . . . . ?
Ti1 C3 C9 C4 114.15(18) . . . . ?
C2 C3 C9 C8 -1.61(17) . . . . ?
C11 C3 C9 C8 172.11(17) . . . . ?
Ti1 C3 C9 C8 -64.86(10) . . . . ?
C2 C3 C9 Ti1 63.25(11) . . . . ?
C11 C3 C9 Ti1 -123.02(18) . . . . ?
C20 C18 N1 Si1 53.7(2) . . . . ?
C19 C18 N1 Si1 -71.2(2) . . . . ?
C20 C18 N1 Ti1 -127.48(17) . . . . ?
C19 C18 N1 Ti1 107.63(16) . . . . ?
C18 N1 Si1 C16 58.21(19) . . . . ?
Ti1 N1 Si1 C16 -120.74(11) . . . . ?
C18 N1 Si1 C17 -61.3(2) . . . . ?
Ti1 N1 Si1 C17 119.79(12) . . . . ?
C18 N1 Si1 C1 -178.97(16) . . . . ?
Ti1 N1 Si1 C1 2.08(8) . . . . ?
C18 N1 Si1 Ti1 179.0(2) . . . . ?
C2 C1 Si1 N1 68.18(13) . . . . ?
C8 C1 Si1 N1 -72.56(14) . . . . ?
Ti1 C1 Si1 N1 -1.63(6) . . . . ?
C2 C1 Si1 C16 -176.55(15) . . . . ?
C8 C1 Si1 C16 42.71(18) . . . . ?
Ti1 C1 Si1 C16 113.64(12) . . . . ?
C2 C1 Si1 C17 -48.79(16) . . . . ?
C8 C1 Si1 C17 170.47(15) . . . . ?
Ti1 C1 Si1 C17 -118.61(10) . . . . ?
C2 C1 Si1 Ti1 69.81(12) . . . . ?
C8 C1 Si1 Ti1 -70.93(13) . . . . ?
C18 N1 Ti1 Cl2 50.36(13) . . . . ?
Si1 N1 Ti1 Cl2 -130.53(6) . . . . ?
C18 N1 Ti1 Cl1 -57.11(13) . . . . ?
Si1 N1 Ti1 Cl1 121.99(6) . . . . ?
C18 N1 Ti1 C1 179.13(14) . . . . ?
Si1 N1 Ti1 C1 -1.77(7) . . . . ?
C18 N1 Ti1 C2 147.93(13) . . . . ?
Si1 N1 Ti1 C2 -32.96(8) . . . . ?
C18 N1 Ti1 C3 149.87(12) . . . . ?
Si1 N1 Ti1 C3 -31.03(11) . . . . ?
C18 N1 Ti1 C9 -163.66(11) . . . . ?
Si1 N1 Ti1 C9 15.45(11) . . . . ?
C18 N1 Ti1 C8 -154.21(12) . . . . ?
Si1 N1 Ti1 C8 24.90(8) . . . . ?
C18 N1 Ti1 Si1 -179.11(17) . . . . ?

_refine_diff_density_max         0.376
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.044

_shelxl_version_number           2014-3

