# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1850106'
_audit_update_record             
;
2018-09-12 deposited with the CCDC.
2018-09-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        6
_chemical_name_common            6
_chemical_melting_point          ?
_chemical_formula_moiety         'C57 H95 Cl2 N Si4 Ti2'
_chemical_formula_sum            'C57 H95 Cl2 N Si4 Ti2'
_chemical_formula_weight         1073.39

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/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   13.5335(10)
_cell_length_b                   29.979(2)
_cell_length_c                   14.6437(12)
_cell_angle_alpha                90
_cell_angle_beta                 95.841(7)
_cell_angle_gamma                90
_cell_volume                     5910.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3584
_cell_measurement_theta_min      4.2220
_cell_measurement_theta_max      70.1470

_exptl_crystal_description       Plate
_exptl_crystal_colour            'Dark Orange'
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_F_000             2312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    4.163
_shelx_estimated_absorpt_T_min   0.732
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.72280
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.679
_oxdiff_exptl_absorpt_empirical_full_max 1.712
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_reflns_number            18489
_diffrn_reflns_av_unetI/netI     0.1179
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         4.232
_diffrn_reflns_theta_max         68.251
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             10719
_reflns_number_gt                6778
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0467P)²+1.8641P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10719
_refine_ls_number_parameters     599
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1190
_refine_ls_R_factor_gt           0.0707
_refine_ls_wR_factor_ref         0.1737
_refine_ls_wR_factor_gt          0.1500
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_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 0.5354(4) 0.59887(18) 0.2504(4) 0.0387(12) Uani 1 1 d . . . . .
C2 C 0.4593(4) 0.5710(2) 0.2746(4) 0.0479(14) Uani 1 1 d . . . . .
C3 C 0.4380(5) 0.5680(2) 0.3649(5) 0.0591(17) Uani 1 1 d . . . . .
H3 H 0.3880 0.5479 0.3803 0.071 Uiso 1 1 calc R U . . .
C4 C 0.4875(5) 0.5935(2) 0.4324(4) 0.0552(16) Uani 1 1 d . . . . .
H4 H 0.4713 0.5928 0.4940 0.066 Uiso 1 1 calc R U . . .
C5 C 0.5620(4) 0.6199(2) 0.4056(4) 0.0470(14) Uani 1 1 d . . . . .
C6 C 0.8284(3) 0.62345(17) 0.2237(4) 0.0333(11) Uani 1 1 d . . . . .
H6 H 0.8772 0.6391 0.2626 0.040 Uiso 1 1 calc R U . . .
C7 C 0.7748(3) 0.58626(17) 0.2525(4) 0.0338(11) Uani 1 1 d . . . . .
C8 C 0.7163(3) 0.57197(16) 0.1688(3) 0.0303(10) Uani 1 1 d . . . . .
C9 C 0.7339(3) 0.60112(16) 0.0942(4) 0.0323(11) Uani 1 1 d . . . . .
C10 C 0.8018(3) 0.63468(16) 0.1313(3) 0.0312(10) Uani 1 1 d . . . . .
H10 H 0.8244 0.6597 0.0996 0.037 Uiso 1 1 calc R U . . .
C11 C 0.6835(4) 0.58363(17) 0.0076(4) 0.0348(11) Uani 1 1 d . . . . .
C12 C 0.6360(4) 0.54370(17) 0.0375(4) 0.0357(11) Uani 1 1 d . . . . .
H12 H 0.5997 0.5235 -0.0031 0.043 Uiso 1 1 calc R U . . .
C13 C 0.6491(4) 0.53826(17) 0.1317(3) 0.0344(11) Uani 1 1 d . . . . .
H13 H 0.6188 0.5160 0.1657 0.041 Uiso 1 1 calc R U . . .
C14 C 0.6745(4) 0.71606(16) 0.1564(4) 0.0334(11) Uani 1 1 d . . . . .
C15 C 0.6274(4) 0.72091(17) 0.2397(4) 0.0375(12) Uani 1 1 d . . . . .
H15 H 0.6567 0.7352 0.2937 0.045 Uiso 1 1 calc R U . . .
C16 C 0.5327(4) 0.70176(17) 0.2305(4) 0.0362(11) Uani 1 1 d . . . . .
H16 H 0.4892 0.6998 0.2773 0.043 Uiso 1 1 calc R U . . .
C17 C 0.5130(4) 0.68596(16) 0.1402(3) 0.0313(10) Uani 1 1 d . . . . .
C18 C 0.6005(4) 0.69332(16) 0.0943(4) 0.0342(11) Uani 1 1 d . . . . .
C19 C 0.5794(4) 0.67556(16) 0.0029(3) 0.0323(10) Uani 1 1 d . . . . .
H19 H 0.6251 0.6729 -0.0419 0.039 Uiso 1 1 calc R U . . .
C20 C 0.4803(4) 0.66310(17) -0.0077(4) 0.0359(11) Uani 1 1 d . . . . .
H20 H 0.4463 0.6535 -0.0642 0.043 Uiso 1 1 calc R U . . .
C21 C 0.4352(3) 0.66631(16) 0.0758(3) 0.0318(10) Uani 1 1 d . . . . .
C22 C 0.1261(4) 0.6277(2) 0.1419(5) 0.0603(18) Uani 1 1 d . . . . .
H22A H 0.1078 0.6196 0.0775 0.090 Uiso 1 1 calc R U . . .
H22B H 0.0935 0.6558 0.1555 0.090 Uiso 1 1 calc R U . . .
H22C H 0.1048 0.6041 0.1818 0.090 Uiso 1 1 calc R U . . .
C23 C 0.2403(4) 0.6335(2) 0.1590(4) 0.0436(13) Uani 1 1 d . . . . .
H23 H 0.2697 0.6035 0.1491 0.052 Uiso 1 1 calc R U . . .
C24 C 0.2684(5) 0.6451(2) 0.2594(4) 0.0573(16) Uani 1 1 d . . . . .
H24A H 0.3407 0.6485 0.2706 0.086 Uiso 1 1 calc R U . . .
H24B H 0.2467 0.6211 0.2983 0.086 Uiso 1 1 calc R U . . .
H24C H 0.2361 0.6731 0.2740 0.086 Uiso 1 1 calc R U . . .
C25 C 0.2888(4) 0.73280(18) 0.1213(4) 0.0443(13) Uani 1 1 d . . . . .
H25 H 0.3312 0.7336 0.1813 0.053 Uiso 1 1 calc R U . . .
C26 C 0.1857(4) 0.7487(2) 0.1424(5) 0.0590(17) Uani 1 1 d . . . . .
H26A H 0.1572 0.7270 0.1822 0.089 Uiso 1 1 calc R U . . .
H26B H 0.1423 0.7518 0.0850 0.089 Uiso 1 1 calc R U . . .
H26C H 0.1919 0.7777 0.1736 0.089 Uiso 1 1 calc R U . . .
C27 C 0.3352(4) 0.76601(19) 0.0604(5) 0.0546(16) Uani 1 1 d . . . . .
H27A H 0.4010 0.7554 0.0481 0.082 Uiso 1 1 calc R U . . .
H27B H 0.3417 0.7950 0.0914 0.082 Uiso 1 1 calc R U . . .
H27C H 0.2929 0.7692 0.0024 0.082 Uiso 1 1 calc R U . . .
C28 C 0.2388(4) 0.6686(2) -0.0452(4) 0.0461(13) Uani 1 1 d . . . . .
H28 H 0.2864 0.6839 -0.0828 0.055 Uiso 1 1 calc R U . . .
C29 C 0.2295(5) 0.6202(2) -0.0827(5) 0.0592(17) Uani 1 1 d . . . . .
H29A H 0.2933 0.6048 -0.0699 0.089 Uiso 1 1 calc R U . . .
H29B H 0.2107 0.6209 -0.1491 0.089 Uiso 1 1 calc R U . . .
H29C H 0.1784 0.6042 -0.0526 0.089 Uiso 1 1 calc R U . . .
C30 C 0.1408(4) 0.6935(2) -0.0650(5) 0.0590(17) Uani 1 1 d . . . . .
H30A H 0.1484 0.7240 -0.0414 0.089 Uiso 1 1 calc R U . . .
H30B H 0.0890 0.6781 -0.0348 0.089 Uiso 1 1 calc R U . . .
H30C H 0.1220 0.6943 -0.1314 0.089 Uiso 1 1 calc R U . . .
C31 C 0.8266(5) 0.5051(2) -0.0683(4) 0.0570(16) Uani 1 1 d . . . . .
H31A H 0.7984 0.5063 -0.0093 0.085 Uiso 1 1 calc R U . . .
H31B H 0.8908 0.5206 -0.0630 0.085 Uiso 1 1 calc R U . . .
H31C H 0.8361 0.4739 -0.0854 0.085 Uiso 1 1 calc R U . . .
C32 C 0.7554(5) 0.5279(2) -0.1424(4) 0.0525(15) Uani 1 1 d . . . . .
H32 H 0.6937 0.5093 -0.1487 0.063 Uiso 1 1 calc R U . . .
C33 C 0.7990(6) 0.5247(3) -0.2352(5) 0.093(3) Uani 1 1 d . . . . .
H33A H 0.7537 0.5391 -0.2829 0.139 Uiso 1 1 calc R U . . .
H33B H 0.8075 0.4933 -0.2511 0.139 Uiso 1 1 calc R U . . .
H33C H 0.8636 0.5398 -0.2309 0.139 Uiso 1 1 calc R U . . .
C34 C 0.9130(5) 0.6139(3) -0.0705(6) 0.083(3) Uani 1 1 d . . . . .
H34A H 0.9029 0.6012 -0.0105 0.124 Uiso 1 1 calc R U . . .
H34B H 0.9596 0.6390 -0.0623 0.124 Uiso 1 1 calc R U . . .
H34C H 0.9402 0.5910 -0.1086 0.124 Uiso 1 1 calc R U . . .
C35 C 0.8112(5) 0.6308(3) -0.1188(5) 0.0633(18) Uani 1 1 d . . . . .
H35 H 0.7903 0.6560 -0.0806 0.076 Uiso 1 1 calc R U . . .
C36 C 0.8276(8) 0.6505(3) -0.2106(6) 0.110(4) Uani 1 1 d . . . . .
H36A H 0.7642 0.6614 -0.2409 0.166 Uiso 1 1 calc R U . . .
H36B H 0.8546 0.6277 -0.2489 0.166 Uiso 1 1 calc R U . . .
H36C H 0.8746 0.6754 -0.2017 0.166 Uiso 1 1 calc R U . . .
C37 C 0.5953(4) 0.6002(2) -0.1937(4) 0.0528(15) Uani 1 1 d . . . . .
H37 H 0.5765 0.6314 -0.1786 0.063 Uiso 1 1 calc R U . . .
C38 C 0.6071(6) 0.5996(3) -0.2964(5) 0.084(3) Uani 1 1 d . . . . .
H38A H 0.6630 0.6187 -0.3086 0.127 Uiso 1 1 calc R U . . .
H38B H 0.5461 0.6108 -0.3306 0.127 Uiso 1 1 calc R U . . .
H38C H 0.6197 0.5690 -0.3157 0.127 Uiso 1 1 calc R U . . .
C39 C 0.5078(5) 0.5711(2) -0.1767(5) 0.0638(19) Uani 1 1 d . . . . .
H39A H 0.4991 0.5713 -0.1110 0.096 Uiso 1 1 calc R U . . .
H39B H 0.5199 0.5405 -0.1963 0.096 Uiso 1 1 calc R U . . .
H39C H 0.4476 0.5827 -0.2116 0.096 Uiso 1 1 calc R U . . .
C40 C 0.9277(6) 0.4627(2) 0.3412(5) 0.076(2) Uani 1 1 d . . . . .
H40A H 0.8911 0.4553 0.3935 0.113 Uiso 1 1 calc R U . . .
H40B H 0.9921 0.4758 0.3635 0.113 Uiso 1 1 calc R U . . .
H40C H 0.9384 0.4356 0.3061 0.113 Uiso 1 1 calc R U . . .
C41 C 0.8678(5) 0.4964(2) 0.2794(4) 0.0497(14) Uani 1 1 d . . . . .
H41 H 0.8061 0.4804 0.2543 0.060 Uiso 1 1 calc R U . . .
C42 C 0.9222(5) 0.5079(3) 0.1974(5) 0.070(2) Uani 1 1 d . . . . .
H42A H 0.8827 0.5291 0.1581 0.104 Uiso 1 1 calc R U . . .
H42B H 0.9327 0.4807 0.1625 0.104 Uiso 1 1 calc R U . . .
H42C H 0.9866 0.5213 0.2184 0.104 Uiso 1 1 calc R U . . .
C43 C 0.7288(4) 0.5274(2) 0.4233(4) 0.0466(14) Uani 1 1 d . . . . .
H43 H 0.6913 0.5548 0.4378 0.056 Uiso 1 1 calc R U . . .
C44 C 0.6505(5) 0.4947(2) 0.3764(5) 0.0630(18) Uani 1 1 d . . . . .
H44A H 0.6218 0.5074 0.3180 0.094 Uiso 1 1 calc R U . . .
H44B H 0.5977 0.4899 0.4166 0.094 Uiso 1 1 calc R U . . .
H44C H 0.6824 0.4662 0.3652 0.094 Uiso 1 1 calc R U . . .
C45 C 0.7710(6) 0.5084(3) 0.5147(5) 0.082(3) Uani 1 1 d . . . . .
H45A H 0.8196 0.5293 0.5447 0.124 Uiso 1 1 calc R U . . .
H45B H 0.8035 0.4799 0.5049 0.124 Uiso 1 1 calc R U . . .
H45C H 0.7172 0.5038 0.5537 0.124 Uiso 1 1 calc R U . . .
C46 C 0.8753(4) 0.7352(2) 0.3069(4) 0.0569(17) Uani 1 1 d . . . . .
H46A H 0.8308 0.7094 0.3066 0.085 Uiso 1 1 calc R U . . .
H46B H 0.8447 0.7607 0.3352 0.085 Uiso 1 1 calc R U . . .
H46C H 0.9387 0.7280 0.3422 0.085 Uiso 1 1 calc R U . . .
C47 C 0.8931(4) 0.7469(2) 0.2090(5) 0.0478(14) Uani 1 1 d . . . . .
H47 H 0.9282 0.7210 0.1837 0.057 Uiso 1 1 calc R U . . .
C48 C 0.9649(4) 0.7872(2) 0.2132(5) 0.0618(18) Uani 1 1 d . . . . .
H48A H 0.9785 0.7953 0.1508 0.093 Uiso 1 1 calc R U . . .
H48B H 1.0272 0.7793 0.2495 0.093 Uiso 1 1 calc R U . . .
H48C H 0.9344 0.8126 0.2417 0.093 Uiso 1 1 calc R U . . .
C49 C 0.7084(5) 0.7674(2) -0.0616(5) 0.072(2) Uani 1 1 d . . . . .
H49A H 0.6450 0.7566 -0.0435 0.108 Uiso 1 1 calc R U . . .
H49B H 0.7165 0.7572 -0.1240 0.108 Uiso 1 1 calc R U . . .
H49C H 0.7094 0.8001 -0.0599 0.108 Uiso 1 1 calc R U . . .
C50 C 0.7945(4) 0.7490(2) 0.0056(4) 0.0513(15) Uani 1 1 d . . . . .
H50 H 0.7944 0.7160 -0.0045 0.062 Uiso 1 1 calc R U . . .
C51 C 0.8935(5) 0.7657(3) -0.0241(5) 0.077(2) Uani 1 1 d . . . . .
H51A H 0.9483 0.7541 0.0181 0.116 Uiso 1 1 calc R U . . .
H51B H 0.8946 0.7984 -0.0230 0.116 Uiso 1 1 calc R U . . .
H51C H 0.9007 0.7552 -0.0865 0.116 Uiso 1 1 calc R U . . .
C52 C 0.7771(5) 0.8535(2) 0.1147(6) 0.083(3) Uani 1 1 d . . . . .
H52A H 0.8491 0.8505 0.1293 0.125 Uiso 1 1 calc R U . . .
H52B H 0.7547 0.8815 0.1403 0.125 Uiso 1 1 calc R U . . .
H52C H 0.7609 0.8535 0.0479 0.125 Uiso 1 1 calc R U . . .
C53 C 0.7246(4) 0.81400(19) 0.1566(5) 0.0533(16) Uani 1 1 d . . . . .
H53 H 0.7376 0.8175 0.2247 0.064 Uiso 1 1 calc R U . . .
C54 C 0.6114(4) 0.8202(2) 0.1337(6) 0.068(2) Uani 1 1 d . . . . .
H54A H 0.5762 0.7959 0.1613 0.102 Uiso 1 1 calc R U . . .
H54B H 0.5951 0.8199 0.0669 0.102 Uiso 1 1 calc R U . . .
H54C H 0.5913 0.8489 0.1583 0.102 Uiso 1 1 calc R U . . .
C55 C 0.8939(5) 0.6134(2) 0.4740(5) 0.0646(19) Uani 1 1 d . . . . .
H55A H 0.8327 0.6059 0.5012 0.097 Uiso 1 1 calc R U . . .
H55B H 0.8810 0.6383 0.4313 0.097 Uiso 1 1 calc R U . . .
H55C H 0.9455 0.6219 0.5227 0.097 Uiso 1 1 calc R U . . .
C56 C 0.9289(4) 0.5725(2) 0.4219(4) 0.0510(15) Uani 1 1 d . . . . .
H56 H 0.9478 0.5498 0.4705 0.061 Uiso 1 1 calc R U . . .
C57 C 1.0253(4) 0.5829(3) 0.3799(5) 0.0636(19) Uani 1 1 d . . . . .
H57A H 1.0465 0.5565 0.3476 0.095 Uiso 1 1 calc R U . . .
H57B H 1.0770 0.5912 0.4287 0.095 Uiso 1 1 calc R U . . .
H57C H 1.0141 0.6077 0.3365 0.095 Uiso 1 1 calc R U . . .
N1 N 0.5861(3) 0.62151(15) 0.3210(3) 0.0392(10) Uani 1 1 d . . . . .
Si1 Si 0.77380(10) 0.75693(5) 0.12957(11) 0.0384(3) Uani 1 1 d . . . . .
Si2 Si 0.82429(10) 0.54625(5) 0.34561(10) 0.0383(3) Uani 1 1 d . . . . .
Si3 Si 0.71420(11) 0.58628(5) -0.11412(10) 0.0384(3) Uani 1 1 d . . . . .
Si4 Si 0.29641(10) 0.67287(5) 0.07819(11) 0.0372(3) Uani 1 1 d . . . . .
Cl1 Cl 0.62978(13) 0.65487(6) 0.48422(11) 0.0614(4) Uani 1 1 d . . . . .
Cl2 Cl 0.41178(9) 0.55986(4) 0.05827(11) 0.0459(3) Uani 1 1 d . . . . .
Ti1 Ti 0.66098(6) 0.64548(3) 0.21560(6) 0.0300(2) Uani 1 1 d . . . . .
Ti2 Ti 0.55526(6) 0.60714(3) 0.08866(6) 0.0315(2) Uani 1 1 d . . . . .
H2 H 0.421(4) 0.5557(17) 0.222(4) 0.032(14) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.363(7) . ?
C1 C2 1.399(8) . ?
C1 Ti1 2.298(5) . ?
C1 Ti2 2.423(6) . ?
C2 C3 1.385(9) . ?
C2 H2 1.00(5) . ?
C3 C4 1.370(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.371(8) . ?
C4 H4 0.9500 . ?
C5 N1 1.313(7) . ?
C5 Cl1 1.746(6) . ?
C6 C10 1.404(7) . ?
C6 C7 1.418(7) . ?
C6 Ti1 2.352(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.456(7) . ?
C7 Si2 1.886(5) . ?
C7 Ti1 2.377(5) . ?
C8 C13 1.429(7) . ?
C8 C9 1.438(7) . ?
C8 Ti1 2.448(5) . ?
C8 Ti2 2.591(5) . ?
C9 C10 1.432(7) . ?
C9 C11 1.474(7) . ?
C9 Ti2 2.418(5) . ?
C9 Ti1 2.502(5) . ?
C10 Ti1 2.395(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.448(7) . ?
C11 Si3 1.873(5) . ?
C11 Ti2 2.310(5) . ?
C12 C13 1.382(7) . ?
C12 Ti2 2.353(5) . ?
C12 H12 0.9500 . ?
C13 Ti2 2.472(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.440(7) . ?
C14 C18 1.452(7) . ?
C14 Si1 1.889(5) . ?
C14 Ti1 2.301(5) . ?
C15 C16 1.398(7) . ?
C15 Ti1 2.340(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.404(7) . ?
C16 Ti1 2.446(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.436(7) . ?
C17 C21 1.464(7) . ?
C17 Ti1 2.501(5) . ?
C17 Ti2 2.563(5) . ?
C18 C19 1.442(7) . ?
C18 Ti1 2.363(5) . ?
C18 Ti2 2.655(5) . ?
C19 C20 1.385(7) . ?
C19 Ti2 2.444(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.423(7) . ?
C20 Ti2 2.354(5) . ?
C20 H20 0.9500 . ?
C21 Si4 1.893(5) . ?
C21 Ti2 2.400(5) . ?
C22 C23 1.549(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.522(8) . ?
C23 Si4 1.885(5) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.515(8) . ?
C25 C26 1.535(7) . ?
C25 Si4 1.910(6) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.524(8) . ?
C28 C29 1.552(8) . ?
C28 Si4 1.898(6) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.536(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.539(8) . ?
C32 Si3 1.896(6) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.566(10) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.505(10) . ?
C35 Si3 1.878(7) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C39 1.511(9) . ?
C37 C38 1.528(8) . ?
C37 Si3 1.935(6) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.531(8) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.512(9) . ?
C41 Si2 1.907(6) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C45 1.511(8) . ?
C43 C44 1.551(8) . ?
C43 Si2 1.893(6) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.518(9) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.549(8) . ?
C47 Si1 1.915(6) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.548(9) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.533(8) . ?
C50 Si1 1.880(6) . ?
C50 H50 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.540(8) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.545(8) . ?
C53 Si1 1.892(6) . ?
C53 H53 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.543(9) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.529(8) . ?
C56 Si2 1.885(6) . ?
C56 H56 1.0000 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
N1 Ti1 2.060(4) . ?
Cl2 Ti2 2.4087(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 115.6(5) . . ?
N1 C1 Ti1 62.5(3) . . ?
C2 C1 Ti1 178.1(5) . . ?
N1 C1 Ti2 126.4(4) . . ?
C2 C1 Ti2 117.8(4) . . ?
Ti1 C1 Ti2 64.07(14) . . ?
C3 C2 C1 120.7(6) . . ?
C3 C2 H2 124(3) . . ?
C1 C2 H2 115(3) . . ?
C4 C3 C2 121.3(6) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 115.8(6) . . ?
C3 C4 H4 122.1 . . ?
C5 C4 H4 122.1 . . ?
N1 C5 C4 123.5(6) . . ?
N1 C5 Cl1 115.9(4) . . ?
C4 C5 Cl1 120.7(5) . . ?
C10 C6 C7 112.7(4) . . ?
C10 C6 Ti1 74.5(3) . . ?
C7 C6 Ti1 73.5(3) . . ?
C10 C6 H6 123.6 . . ?
C7 C6 H6 123.6 . . ?
Ti1 C6 H6 119.9 . . ?
C6 C7 C8 103.4(4) . . ?
C6 C7 Si2 124.1(4) . . ?
C8 C7 Si2 123.0(4) . . ?
C6 C7 Ti1 71.6(3) . . ?
C8 C7 Ti1 75.1(3) . . ?
Si2 C7 Ti1 144.5(3) . . ?
C13 C8 C9 106.9(4) . . ?
C13 C8 C7 143.0(5) . . ?
C9 C8 C7 110.0(4) . . ?
C13 C8 Ti1 122.9(3) . . ?
C9 C8 Ti1 75.2(3) . . ?
C7 C8 Ti1 69.8(3) . . ?
C13 C8 Ti2 69.1(3) . . ?
C9 C8 Ti2 66.8(3) . . ?
C7 C8 Ti2 128.5(3) . . ?
Ti1 C8 Ti2 59.58(11) . . ?
C10 C9 C8 106.8(4) . . ?
C10 C9 C11 143.1(5) . . ?
C8 C9 C11 109.8(4) . . ?
C10 C9 Ti2 124.1(3) . . ?
C8 C9 Ti2 80.1(3) . . ?
C11 C9 Ti2 67.9(3) . . ?
C10 C9 Ti1 68.9(3) . . ?
C8 C9 Ti1 71.0(3) . . ?
C11 C9 Ti1 128.2(3) . . ?
Ti2 C9 Ti1 61.22(11) . . ?
C6 C10 C9 106.8(4) . . ?
C6 C10 Ti1 71.1(3) . . ?
C9 C10 Ti1 77.2(3) . . ?
C6 C10 H10 126.6 . . ?
C9 C10 H10 126.6 . . ?
Ti1 C10 H10 117.3 . . ?
C12 C11 C9 102.4(4) . . ?
C12 C11 Si3 118.2(4) . . ?
C9 C11 Si3 132.5(4) . . ?
C12 C11 Ti2 73.5(3) . . ?
C9 C11 Ti2 75.9(3) . . ?
Si3 C11 Ti2 136.7(3) . . ?
C13 C12 C11 112.6(5) . . ?
C13 C12 Ti2 78.2(3) . . ?
C11 C12 Ti2 70.3(3) . . ?
C13 C12 H12 123.7 . . ?
C11 C12 H12 123.7 . . ?
Ti2 C12 H12 119.2 . . ?
C12 C13 C8 107.9(5) . . ?
C12 C13 Ti2 68.7(3) . . ?
C8 C13 Ti2 78.3(3) . . ?
C12 C13 H13 126.0 . . ?
C8 C13 H13 126.0 . . ?
Ti2 C13 H13 118.8 . . ?
C15 C14 C18 104.0(4) . . ?
C15 C14 Si1 119.7(4) . . ?
C18 C14 Si1 129.4(4) . . ?
C15 C14 Ti1 73.4(3) . . ?
C18 C14 Ti1 74.2(3) . . ?
Si1 C14 Ti1 139.5(3) . . ?
C16 C15 C14 110.9(5) . . ?
C16 C15 Ti1 77.2(3) . . ?
C14 C15 Ti1 70.4(3) . . ?
C16 C15 H15 124.5 . . ?
C14 C15 H15 124.5 . . ?
Ti1 C15 H15 119.4 . . ?
C15 C16 C17 108.3(5) . . ?
C15 C16 Ti1 68.9(3) . . ?
C17 C16 Ti1 75.7(3) . . ?
C15 C16 H16 125.8 . . ?
C17 C16 H16 125.8 . . ?
Ti1 C16 H16 121.2 . . ?
C16 C17 C18 107.5(4) . . ?
C16 C17 C21 142.9(5) . . ?
C18 C17 C21 109.5(4) . . ?
C16 C17 Ti1 71.4(3) . . ?
C18 C17 Ti1 67.6(3) . . ?
C21 C17 Ti1 125.5(3) . . ?
C16 C17 Ti2 124.1(3) . . ?
C18 C17 Ti2 77.6(3) . . ?
C21 C17 Ti2 66.8(3) . . ?
Ti1 C17 Ti2 59.33(11) . . ?
C17 C18 C19 106.4(4) . . ?
C17 C18 C14 109.2(5) . . ?
C19 C18 C14 144.4(5) . . ?
C17 C18 Ti1 78.2(3) . . ?
C19 C18 Ti1 119.6(3) . . ?
C14 C18 Ti1 69.5(3) . . ?
C17 C18 Ti2 70.5(3) . . ?
C19 C18 Ti2 65.7(3) . . ?
C14 C18 Ti2 128.2(3) . . ?
Ti1 C18 Ti2 59.61(11) . . ?
C20 C19 C18 107.5(4) . . ?
C20 C19 Ti2 69.7(3) . . ?
C18 C19 Ti2 81.8(3) . . ?
C20 C19 H19 126.2 . . ?
C18 C19 H19 126.2 . . ?
Ti2 C19 H19 114.5 . . ?
C19 C20 C21 112.4(5) . . ?
C19 C20 Ti2 76.8(3) . . ?
C21 C20 Ti2 74.3(3) . . ?
C19 C20 H20 123.8 . . ?
C21 C20 H20 123.8 . . ?
Ti2 C20 H20 116.6 . . ?
C20 C21 C17 103.7(4) . . ?
C20 C21 Si4 122.4(4) . . ?
C17 C21 Si4 126.6(4) . . ?
C20 C21 Ti2 70.8(3) . . ?
C17 C21 Ti2 79.1(3) . . ?
Si4 C21 Ti2 137.8(3) . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C22 109.2(5) . . ?
C24 C23 Si4 112.7(4) . . ?
C22 C23 Si4 115.3(4) . . ?
C24 C23 H23 106.3 . . ?
C22 C23 H23 106.3 . . ?
Si4 C23 H23 106.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C26 110.7(5) . . ?
C27 C25 Si4 112.6(4) . . ?
C26 C25 Si4 116.1(4) . . ?
C27 C25 H25 105.5 . . ?
C26 C25 H25 105.5 . . ?
Si4 C25 H25 105.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C28 C29 110.7(5) . . ?
C30 C28 Si4 114.4(5) . . ?
C29 C28 Si4 114.2(4) . . ?
C30 C28 H28 105.6 . . ?
C29 C28 H28 105.6 . . ?
Si4 C28 H28 105.6 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C31 C32 C33 109.1(5) . . ?
C31 C32 Si3 115.7(4) . . ?
C33 C32 Si3 113.4(5) . . ?
C31 C32 H32 106.0 . . ?
C33 C32 H32 106.0 . . ?
Si3 C32 H32 106.0 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C34 109.1(7) . . ?
C36 C35 Si3 118.7(6) . . ?
C34 C35 Si3 109.9(5) . . ?
C36 C35 H35 106.1 . . ?
C34 C35 H35 106.1 . . ?
Si3 C35 H35 106.1 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C39 C37 C38 108.6(6) . . ?
C39 C37 Si3 113.2(4) . . ?
C38 C37 Si3 115.2(5) . . ?
C39 C37 H37 106.4 . . ?
C38 C37 H37 106.4 . . ?
Si3 C37 H37 106.4 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C40 110.4(5) . . ?
C42 C41 Si2 115.2(5) . . ?
C40 C41 Si2 112.8(5) . . ?
C42 C41 H41 105.9 . . ?
C40 C41 H41 105.9 . . ?
Si2 C41 H41 105.9 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C45 C43 C44 109.5(5) . . ?
C45 C43 Si2 115.1(4) . . ?
C44 C43 Si2 113.6(4) . . ?
C45 C43 H43 105.9 . . ?
C44 C43 H43 105.9 . . ?
Si2 C43 H43 105.9 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C46 C47 C48 107.6(5) . . ?
C46 C47 Si1 113.9(4) . . ?
C48 C47 Si1 112.8(4) . . ?
C46 C47 H47 107.4 . . ?
C48 C47 H47 107.4 . . ?
Si1 C47 H47 107.4 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 C49 109.0(6) . . ?
C51 C50 Si1 117.0(5) . . ?
C49 C50 Si1 113.1(5) . . ?
C51 C50 H50 105.6 . . ?
C49 C50 H50 105.6 . . ?
Si1 C50 H50 105.6 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C52 C53 C54 107.9(5) . . ?
C52 C53 Si1 115.2(5) . . ?
C54 C53 Si1 115.2(4) . . ?
C52 C53 H53 105.9 . . ?
C54 C53 H53 105.9 . . ?
Si1 C53 H53 105.9 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 C55 110.8(6) . . ?
C57 C56 Si2 117.8(5) . . ?
C55 C56 Si2 112.0(4) . . ?
C57 C56 H56 105.0 . . ?
C55 C56 H56 105.0 . . ?
Si2 C56 H56 105.0 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C5 N1 C1 122.9(5) . . ?
C5 N1 Ti1 155.1(4) . . ?
C1 N1 Ti1 81.6(3) . . ?
C50 Si1 C14 107.4(3) . . ?
C50 Si1 C53 114.0(3) . . ?
C14 Si1 C53 105.6(2) . . ?
C50 Si1 C47 111.6(3) . . ?
C14 Si1 C47 110.2(2) . . ?
C53 Si1 C47 107.9(3) . . ?
C56 Si2 C7 110.6(3) . . ?
C56 Si2 C43 106.7(3) . . ?
C7 Si2 C43 114.2(2) . . ?
C56 Si2 C41 112.1(3) . . ?
C7 Si2 C41 103.7(2) . . ?
C43 Si2 C41 109.6(3) . . ?
C11 Si3 C35 106.8(3) . . ?
C11 Si3 C32 105.5(3) . . ?
C35 Si3 C32 115.2(3) . . ?
C11 Si3 C37 109.3(2) . . ?
C35 Si3 C37 111.5(3) . . ?
C32 Si3 C37 108.2(3) . . ?
C23 Si4 C21 114.3(2) . . ?
C23 Si4 C28 113.7(3) . . ?
C21 Si4 C28 106.7(2) . . ?
C23 Si4 C25 110.1(3) . . ?
C21 Si4 C25 101.0(2) . . ?
C28 Si4 C25 110.3(3) . . ?
N1 Ti1 C1 35.92(19) . . ?
N1 Ti1 C14 131.84(18) . . ?
C1 Ti1 C14 137.04(18) . . ?
N1 Ti1 C15 96.10(18) . . ?
C1 Ti1 C15 113.26(19) . . ?
C14 Ti1 C15 36.13(18) . . ?
N1 Ti1 C6 114.16(18) . . ?
C1 Ti1 C6 123.30(18) . . ?
C14 Ti1 C6 99.45(18) . . ?
C15 Ti1 C6 117.68(18) . . ?
N1 Ti1 C18 128.00(17) . . ?
C1 Ti1 C18 109.16(18) . . ?
C14 Ti1 C18 36.24(17) . . ?
C15 Ti1 C18 57.94(19) . . ?
C6 Ti1 C18 117.81(17) . . ?
N1 Ti1 C7 85.74(18) . . ?
C1 Ti1 C7 88.40(18) . . ?
C14 Ti1 C7 134.29(18) . . ?
C15 Ti1 C7 144.97(18) . . ?
C6 Ti1 C7 34.90(17) . . ?
C18 Ti1 C7 142.31(18) . . ?
N1 Ti1 C10 144.74(18) . . ?
C1 Ti1 C10 132.64(18) . . ?
C14 Ti1 C10 80.35(17) . . ?
C15 Ti1 C10 112.65(18) . . ?
C6 Ti1 C10 34.40(16) . . ?
C18 Ti1 C10 85.86(17) . . ?
C7 Ti1 C10 59.01(17) . . ?
N1 Ti1 C16 76.49(18) . . ?
C1 Ti1 C16 81.49(18) . . ?
C14 Ti1 C16 58.90(17) . . ?
C15 Ti1 C16 33.87(17) . . ?
C6 Ti1 C16 151.40(18) . . ?
C18 Ti1 C16 56.89(17) . . ?
C7 Ti1 C16 160.80(18) . . ?
C10 Ti1 C16 138.42(17) . . ?
N1 Ti1 C8 94.79(17) . . ?
C1 Ti1 C8 76.62(18) . . ?
C14 Ti1 C8 133.17(17) . . ?
C15 Ti1 C8 169.04(18) . . ?
C6 Ti1 C8 56.01(17) . . ?
C18 Ti1 C8 115.35(17) . . ?
C7 Ti1 C8 35.08(16) . . ?
C10 Ti1 C8 56.78(16) . . ?
C16 Ti1 C8 152.35(17) . . ?
N1 Ti1 C17 93.86(17) . . ?
C1 Ti1 C17 79.38(17) . . ?
C14 Ti1 C17 58.53(16) . . ?
C15 Ti1 C17 55.85(17) . . ?
C6 Ti1 C17 151.98(17) . . ?
C18 Ti1 C17 34.21(16) . . ?
C7 Ti1 C17 159.14(17) . . ?
C10 Ti1 C17 118.78(16) . . ?
C16 Ti1 C17 32.97(16) . . ?
C8 Ti1 C17 124.54(16) . . ?
N1 Ti1 C9 127.35(17) . . ?
C1 Ti1 C9 100.88(18) . . ?
C14 Ti1 C9 99.72(17) . . ?
C15 Ti1 C9 135.83(18) . . ?
C6 Ti1 C9 55.85(16) . . ?
C18 Ti1 C9 85.42(17) . . ?
C7 Ti1 C9 58.08(16) . . ?
C10 Ti1 C9 33.90(16) . . ?
C16 Ti1 C9 139.88(17) . . ?
C8 Ti1 C9 33.75(16) . . ?
C17 Ti1 C9 107.47(16) . . ?
C11 Ti2 C12 36.16(18) . . ?
C11 Ti2 C20 102.11(18) . . ?
C12 Ti2 C20 124.82(18) . . ?
C11 Ti2 C21 136.30(18) . . ?
C12 Ti2 C21 154.80(18) . . ?
C20 Ti2 C21 34.83(17) . . ?
C11 Ti2 Cl2 111.05(14) . . ?
C12 Ti2 Cl2 81.79(13) . . ?
C20 Ti2 Cl2 91.07(13) . . ?
C21 Ti2 Cl2 83.91(12) . . ?
C11 Ti2 C9 36.24(17) . . ?
C12 Ti2 C9 57.00(17) . . ?
C20 Ti2 C9 116.20(17) . . ?
C21 Ti2 C9 136.42(17) . . ?
Cl2 Ti2 C9 138.33(13) . . ?
C11 Ti2 C1 129.42(18) . . ?
C12 Ti2 C1 109.24(18) . . ?
C20 Ti2 C1 125.07(18) . . ?
C21 Ti2 C1 90.63(18) . . ?
Cl2 Ti2 C1 87.29(13) . . ?
C9 Ti2 C1 99.78(18) . . ?
C11 Ti2 C19 81.10(18) . . ?
C12 Ti2 C19 115.10(18) . . ?
C20 Ti2 C19 33.50(16) . . ?
C21 Ti2 C19 57.60(16) . . ?
Cl2 Ti2 C19 123.12(12) . . ?
C9 Ti2 C19 83.92(16) . . ?
C1 Ti2 C19 128.45(18) . . ?
C11 Ti2 C13 58.86(18) . . ?
C12 Ti2 C13 33.16(17) . . ?
C20 Ti2 C13 157.95(18) . . ?
C21 Ti2 C13 164.50(17) . . ?
Cl2 Ti2 C13 86.51(12) . . ?
C9 Ti2 C13 56.16(17) . . ?
C1 Ti2 C13 76.75(17) . . ?
C19 Ti2 C13 137.72(17) . . ?
C11 Ti2 Ti1 96.84(13) . . ?
C12 Ti2 Ti1 110.99(13) . . ?
C20 Ti2 Ti1 107.23(14) . . ?
C21 Ti2 Ti1 92.88(12) . . ?
Cl2 Ti2 Ti1 142.70(6) . . ?
C9 Ti2 Ti1 61.05(13) . . ?
C1 Ti2 Ti1 55.53(13) . . ?
C19 Ti2 Ti1 84.26(12) . . ?
C13 Ti2 Ti1 87.39(12) . . ?
C11 Ti2 C17 129.37(17) . . ?
C12 Ti2 C17 164.50(17) . . ?
C20 Ti2 C17 54.82(17) . . ?
C21 Ti2 C17 34.11(16) . . ?
Cl2 Ti2 C17 113.40(11) . . ?
C9 Ti2 C17 108.13(16) . . ?
C1 Ti2 C17 75.90(17) . . ?
C19 Ti2 C17 54.75(16) . . ?
C13 Ti2 C17 145.03(17) . . ?
Ti1 Ti2 C17 59.10(11) . . ?
C11 Ti2 C8 57.82(17) . . ?
C12 Ti2 C8 54.48(17) . . ?
C20 Ti2 C8 148.46(17) . . ?
C21 Ti2 C8 150.19(16) . . ?
Cl2 Ti2 C8 117.98(12) . . ?
C9 Ti2 C8 33.13(16) . . ?
C1 Ti2 C8 71.81(17) . . ?
C19 Ti2 C8 115.07(16) . . ?
C13 Ti2 C8 32.68(15) . . ?
Ti1 Ti2 C8 57.36(11) . . ?
C17 Ti2 C8 116.39(16) . . ?

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
N1 C1 C2 C3 1.0(9) . . . . ?
Ti2 C1 C2 C3 -174.0(5) . . . . ?
C1 C2 C3 C4 2.8(10) . . . . ?
C2 C3 C4 C5 -3.3(10) . . . . ?
C3 C4 C5 N1 0.0(10) . . . . ?
C3 C4 C5 Cl1 178.8(5) . . . . ?
C10 C6 C7 C8 4.3(5) . . . . ?
Ti1 C6 C7 C8 69.1(3) . . . . ?
C10 C6 C7 Si2 151.1(4) . . . . ?
Ti1 C6 C7 Si2 -144.1(4) . . . . ?
C10 C6 C7 Ti1 -64.8(4) . . . . ?
C6 C7 C8 C13 175.3(6) . . . . ?
Si2 C7 C8 C13 28.1(9) . . . . ?
Ti1 C7 C8 C13 -118.2(7) . . . . ?
C6 C7 C8 C9 -1.6(5) . . . . ?
Si2 C7 C8 C9 -148.8(4) . . . . ?
Ti1 C7 C8 C9 64.9(3) . . . . ?
C6 C7 C8 Ti1 -66.5(3) . . . . ?
Si2 C7 C8 Ti1 146.2(4) . . . . ?
C6 C7 C8 Ti2 -77.4(5) . . . . ?
Si2 C7 C8 Ti2 135.4(3) . . . . ?
Ti1 C7 C8 Ti2 -10.9(3) . . . . ?
C13 C8 C9 C10 -179.6(4) . . . . ?
C7 C8 C9 C10 -1.5(5) . . . . ?
Ti1 C8 C9 C10 60.0(3) . . . . ?
Ti2 C8 C9 C10 122.8(4) . . . . ?
C13 C8 C9 C11 -4.4(5) . . . . ?
C7 C8 C9 C11 173.6(4) . . . . ?
Ti1 C8 C9 C11 -124.8(4) . . . . ?
Ti2 C8 C9 C11 -62.0(3) . . . . ?
C13 C8 C9 Ti2 57.6(3) . . . . ?
C7 C8 C9 Ti2 -124.4(3) . . . . ?
Ti1 C8 C9 Ti2 -62.83(10) . . . . ?
C13 C8 C9 Ti1 120.4(4) . . . . ?
C7 C8 C9 Ti1 -61.5(3) . . . . ?
Ti2 C8 C9 Ti1 62.83(10) . . . . ?
C7 C6 C10 C9 -5.4(6) . . . . ?
Ti1 C6 C10 C9 -69.6(3) . . . . ?
C7 C6 C10 Ti1 64.2(4) . . . . ?
C8 C9 C10 C6 4.1(5) . . . . ?
C11 C9 C10 C6 -168.3(6) . . . . ?
Ti2 C9 C10 C6 93.3(4) . . . . ?
Ti1 C9 C10 C6 65.4(3) . . . . ?
C8 C9 C10 Ti1 -61.3(3) . . . . ?
C11 C9 C10 Ti1 126.2(7) . . . . ?
Ti2 C9 C10 Ti1 27.9(3) . . . . ?
C10 C9 C11 C12 172.9(6) . . . . ?
C8 C9 C11 C12 0.6(5) . . . . ?
Ti2 C9 C11 C12 -69.2(3) . . . . ?
Ti1 C9 C11 C12 -80.4(5) . . . . ?
C10 C9 C11 Si3 24.0(10) . . . . ?
C8 C9 C11 Si3 -148.3(4) . . . . ?
Ti2 C9 C11 Si3 141.9(5) . . . . ?
Ti1 C9 C11 Si3 130.7(4) . . . . ?
C10 C9 C11 Ti2 -117.8(7) . . . . ?
C8 C9 C11 Ti2 69.9(3) . . . . ?
Ti1 C9 C11 Ti2 -11.1(4) . . . . ?
C9 C11 C12 C13 3.6(6) . . . . ?
Si3 C11 C12 C13 158.0(4) . . . . ?
Ti2 C11 C12 C13 -67.4(4) . . . . ?
C9 C11 C12 Ti2 71.0(3) . . . . ?
Si3 C11 C12 Ti2 -134.6(3) . . . . ?
C11 C12 C13 C8 -6.5(6) . . . . ?
Ti2 C12 C13 C8 -69.1(4) . . . . ?
C11 C12 C13 Ti2 62.6(4) . . . . ?
C9 C8 C13 C12 6.6(5) . . . . ?
C7 C8 C13 C12 -170.4(6) . . . . ?
Ti1 C8 C13 C12 89.6(5) . . . . ?
Ti2 C8 C13 C12 62.8(3) . . . . ?
C9 C8 C13 Ti2 -56.2(3) . . . . ?
C7 C8 C13 Ti2 126.8(7) . . . . ?
Ti1 C8 C13 Ti2 26.8(3) . . . . ?
C18 C14 C15 C16 1.3(6) . . . . ?
Si1 C14 C15 C16 154.8(4) . . . . ?
Ti1 C14 C15 C16 -67.2(4) . . . . ?
C18 C14 C15 Ti1 68.5(3) . . . . ?
Si1 C14 C15 Ti1 -138.0(4) . . . . ?
C14 C15 C16 C17 -3.0(6) . . . . ?
Ti1 C15 C16 C17 -66.0(4) . . . . ?
C14 C15 C16 Ti1 63.0(4) . . . . ?
C15 C16 C17 C18 3.4(6) . . . . ?
Ti1 C16 C17 C18 -58.2(3) . . . . ?
C15 C16 C17 C21 -173.7(6) . . . . ?
Ti1 C16 C17 C21 124.7(7) . . . . ?
C15 C16 C17 Ti1 61.6(4) . . . . ?
C15 C16 C17 Ti2 90.1(5) . . . . ?
Ti1 C16 C17 Ti2 28.5(3) . . . . ?
C16 C17 C18 C19 178.2(4) . . . . ?
C21 C17 C18 C19 -3.6(5) . . . . ?
Ti1 C17 C18 C19 117.7(4) . . . . ?
Ti2 C17 C18 C19 56.0(3) . . . . ?
C16 C17 C18 C14 -2.7(6) . . . . ?
C21 C17 C18 C14 175.5(4) . . . . ?
Ti1 C17 C18 C14 -63.2(3) . . . . ?
Ti2 C17 C18 C14 -124.9(4) . . . . ?
C16 C17 C18 Ti1 60.5(4) . . . . ?
C21 C17 C18 Ti1 -121.3(4) . . . . ?
Ti2 C17 C18 Ti1 -61.69(10) . . . . ?
C16 C17 C18 Ti2 122.2(4) . . . . ?
C21 C17 C18 Ti2 -59.6(3) . . . . ?
Ti1 C17 C18 Ti2 61.69(10) . . . . ?
C15 C14 C18 C17 0.9(5) . . . . ?
Si1 C14 C18 C17 -149.0(4) . . . . ?
Ti1 C14 C18 C17 68.8(4) . . . . ?
C15 C14 C18 C19 179.4(7) . . . . ?
Si1 C14 C18 C19 29.5(10) . . . . ?
Ti1 C14 C18 C19 -112.7(7) . . . . ?
C15 C14 C18 Ti1 -67.9(3) . . . . ?
Si1 C14 C18 Ti1 142.1(4) . . . . ?
C15 C14 C18 Ti2 -79.0(5) . . . . ?
Si1 C14 C18 Ti2 131.1(4) . . . . ?
Ti1 C14 C18 Ti2 -11.1(3) . . . . ?
C17 C18 C19 C20 6.5(5) . . . . ?
C14 C18 C19 C20 -172.0(7) . . . . ?
Ti1 C18 C19 C20 92.0(4) . . . . ?
Ti2 C18 C19 C20 65.6(3) . . . . ?
C17 C18 C19 Ti2 -59.1(3) . . . . ?
C14 C18 C19 Ti2 122.4(7) . . . . ?
Ti1 C18 C19 Ti2 26.4(3) . . . . ?
C18 C19 C20 C21 -7.3(6) . . . . ?
Ti2 C19 C20 C21 66.7(4) . . . . ?
C18 C19 C20 Ti2 -73.9(3) . . . . ?
C19 C20 C21 C17 4.8(6) . . . . ?
Ti2 C20 C21 C17 73.0(3) . . . . ?
C19 C20 C21 Si4 156.7(4) . . . . ?
Ti2 C20 C21 Si4 -135.1(4) . . . . ?
C19 C20 C21 Ti2 -68.2(4) . . . . ?
C16 C17 C21 C20 176.5(7) . . . . ?
C18 C17 C21 C20 -0.5(6) . . . . ?
Ti1 C17 C21 C20 -76.5(5) . . . . ?
Ti2 C17 C21 C20 -67.0(3) . . . . ?
C16 C17 C21 Si4 26.2(10) . . . . ?
C18 C17 C21 Si4 -150.8(4) . . . . ?
Ti1 C17 C21 Si4 133.2(3) . . . . ?
Ti2 C17 C21 Si4 142.7(4) . . . . ?
C16 C17 C21 Ti2 -116.5(7) . . . . ?
C18 C17 C21 Ti2 66.4(4) . . . . ?
Ti1 C17 C21 Ti2 -9.5(3) . . . . ?
C4 C5 N1 C1 4.0(9) . . . . ?
Cl1 C5 N1 C1 -174.9(4) . . . . ?
C4 C5 N1 Ti1 173.2(7) . . . . ?
Cl1 C5 N1 Ti1 -5.7(12) . . . . ?
C2 C1 N1 C5 -4.3(8) . . . . ?
Ti1 C1 N1 C5 175.4(6) . . . . ?
Ti2 C1 N1 C5 170.2(4) . . . . ?
C2 C1 N1 Ti1 -179.7(5) . . . . ?
Ti2 C1 N1 Ti1 -5.3(4) . . . . ?
C51 C50 Si1 C14 -159.2(5) . . . . ?
C49 C50 Si1 C14 72.8(5) . . . . ?
C51 C50 Si1 C53 84.1(6) . . . . ?
C49 C50 Si1 C53 -43.8(5) . . . . ?
C51 C50 Si1 C47 -38.4(6) . . . . ?
C49 C50 Si1 C47 -166.3(4) . . . . ?
C15 C14 Si1 C50 -166.3(4) . . . . ?
C18 C14 Si1 C50 -20.4(5) . . . . ?
Ti1 C14 Si1 C50 94.3(4) . . . . ?
C15 C14 Si1 C53 -44.3(5) . . . . ?
C18 C14 Si1 C53 101.6(5) . . . . ?
Ti1 C14 Si1 C53 -143.7(4) . . . . ?
C15 C14 Si1 C47 72.0(5) . . . . ?
C18 C14 Si1 C47 -142.1(5) . . . . ?
Ti1 C14 Si1 C47 -27.4(5) . . . . ?
C52 C53 Si1 C50 -45.4(6) . . . . ?
C54 C53 Si1 C50 81.2(6) . . . . ?
C52 C53 Si1 C14 -163.0(5) . . . . ?
C54 C53 Si1 C14 -36.4(6) . . . . ?
C52 C53 Si1 C47 79.1(6) . . . . ?
C54 C53 Si1 C47 -154.3(5) . . . . ?
C57 C56 Si2 C7 -66.5(6) . . . . ?
C55 C56 Si2 C7 63.8(5) . . . . ?
C57 C56 Si2 C43 168.7(5) . . . . ?
C55 C56 Si2 C43 -61.0(5) . . . . ?
C57 C56 Si2 C41 48.7(6) . . . . ?
C55 C56 Si2 C41 179.0(4) . . . . ?
C6 C7 Si2 C56 20.5(5) . . . . ?
C8 C7 Si2 C56 161.1(4) . . . . ?
Ti1 C7 Si2 C56 -86.4(5) . . . . ?
C6 C7 Si2 C43 140.8(4) . . . . ?
C8 C7 Si2 C43 -78.6(5) . . . . ?
Ti1 C7 Si2 C43 33.9(5) . . . . ?
C6 C7 Si2 C41 -99.9(5) . . . . ?
C8 C7 Si2 C41 40.6(5) . . . . ?
Ti1 C7 Si2 C41 153.1(4) . . . . ?
C45 C43 Si2 C56 -38.1(6) . . . . ?
C44 C43 Si2 C56 -165.5(5) . . . . ?
C45 C43 Si2 C7 -160.6(5) . . . . ?
C44 C43 Si2 C7 72.0(5) . . . . ?
C45 C43 Si2 C41 83.6(6) . . . . ?
C44 C43 Si2 C41 -43.9(5) . . . . ?
C12 C11 Si3 C35 -160.5(4) . . . . ?
C9 C11 Si3 C35 -15.4(6) . . . . ?
Ti2 C11 Si3 C35 103.8(4) . . . . ?
C12 C11 Si3 C32 -37.5(5) . . . . ?
C9 C11 Si3 C32 107.6(5) . . . . ?
Ti2 C11 Si3 C32 -133.2(4) . . . . ?
C12 C11 Si3 C37 78.7(5) . . . . ?
C9 C11 Si3 C37 -136.2(5) . . . . ?
Ti2 C11 Si3 C37 -17.0(5) . . . . ?
C36 C35 Si3 C11 -161.1(7) . . . . ?
C34 C35 Si3 C11 72.5(5) . . . . ?
C36 C35 Si3 C32 82.1(7) . . . . ?
C34 C35 Si3 C32 -44.3(6) . . . . ?
C36 C35 Si3 C37 -41.7(8) . . . . ?
C34 C35 Si3 C37 -168.2(5) . . . . ?
C31 C32 Si3 C11 -44.2(5) . . . . ?
C33 C32 Si3 C11 -171.3(5) . . . . ?
C31 C32 Si3 C35 73.3(6) . . . . ?
C33 C32 Si3 C35 -53.8(6) . . . . ?
C31 C32 Si3 C37 -161.1(5) . . . . ?
C33 C32 Si3 C37 71.8(6) . . . . ?
C24 C23 Si4 C21 71.4(5) . . . . ?
C22 C23 Si4 C21 -162.2(4) . . . . ?
C24 C23 Si4 C28 -165.7(4) . . . . ?
C22 C23 Si4 C28 -39.4(6) . . . . ?
C24 C23 Si4 C25 -41.4(5) . . . . ?
C22 C23 Si4 C25 84.9(5) . . . . ?
C20 C21 Si4 C23 131.6(4) . . . . ?
C17 C21 Si4 C23 -83.1(5) . . . . ?
Ti2 C21 Si4 C23 34.6(5) . . . . ?
C20 C21 Si4 C28 5.1(5) . . . . ?
C17 C21 Si4 C28 150.3(4) . . . . ?
Ti2 C21 Si4 C28 -91.9(4) . . . . ?
C20 C21 Si4 C25 -110.2(5) . . . . ?
C17 C21 Si4 C25 35.0(5) . . . . ?
Ti2 C21 Si4 C25 152.8(4) . . . . ?
C30 C28 Si4 C23 80.4(5) . . . . ?
C29 C28 Si4 C23 -48.5(5) . . . . ?
C30 C28 Si4 C21 -152.7(4) . . . . ?
C29 C28 Si4 C21 78.4(5) . . . . ?
C30 C28 Si4 C25 -43.8(5) . . . . ?
C29 C28 Si4 C25 -172.7(4) . . . . ?

_refine_diff_density_max         0.535
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.073

_shelxl_version_number           2013-3

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

data_5
_database_code_depnum_ccdc_archive 'CCDC 1861427'
_audit_update_record             
;
2018-09-12 deposited with the CCDC.
2018-09-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        5
_chemical_name_common            5
_chemical_melting_point          ?
_chemical_formula_moiety         'C57 H97 N Si4 Ti2 . 0.5C5H12'
_chemical_formula_sum            'C59.50 H103 N Si4 Ti2'
_chemical_formula_weight         1040.58

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

_space_group_crystal_system      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                   12.7393(6)
_cell_length_b                   12.9078(8)
_cell_length_c                   21.1087(11)
_cell_angle_alpha                77.484(5)
_cell_angle_beta                 87.578(4)
_cell_angle_gamma                61.137(5)
_cell_volume                     2959.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5996
_cell_measurement_theta_min      4.3700
_cell_measurement_theta_max      51.6560

_exptl_crystal_description       plate
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_F_000             1134
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    3.329
_shelx_estimated_absorpt_T_min   0.777
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.52070
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.540
_oxdiff_exptl_absorpt_empirical_full_max 1.788
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'rotating anode'
_diffrn_measurement_device_type  'Rigaku FR-E AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 22.2
_diffrn_reflns_number            14597
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.973
_diffrn_reflns_theta_max         51.756
_diffrn_reflns_theta_full        51.756
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             6384
_reflns_number_gt                5407
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_structure_solution    
'SHELXT ( Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8.)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0933P)²+1.4790P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6384
_refine_ls_number_parameters     633
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.1577
_refine_ls_wR_factor_gt          0.1462
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.026
_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 -0.03260(6) 0.55108(7) 0.21433(4) 0.0407(3) Uani 1 1 d . . . . .
Ti2 Ti 0.02898(6) 0.36844(7) 0.30838(4) 0.0398(3) Uani 1 1 d . . . . .
Si1 Si 0.30560(10) 0.10207(11) 0.23688(6) 0.0426(3) Uani 1 1 d . . . . .
Si2 Si -0.25680(10) 0.55019(11) 0.09594(6) 0.0424(3) Uani 1 1 d . . . . .
Si3 Si -0.01201(10) 0.77662(11) 0.27130(6) 0.0427(3) Uani 1 1 d D . . . .
Si4 Si -0.26843(10) 0.40418(11) 0.39215(6) 0.0426(3) Uani 1 1 d . . . . .
N1 N 0.1974(3) 0.2670(3) 0.37689(18) 0.0460(9) Uani 1 1 d . . . . .
C1 C 0.0809(5) 0.6396(5) 0.1822(3) 0.0668(14) Uani 1 1 d D . . . .
H1A H 0.150429 0.584713 0.161225 0.080 Uiso 1 1 calc R U . A 1
H1B H 0.032952 0.715089 0.148938 0.080 Uiso 1 1 calc R U . A 1
C2 C 0.0978(4) 0.4178(4) 0.1446(2) 0.0440(11) Uani 1 1 d . . . . .
H2 H 0.171763 0.416141 0.134173 0.053 Uiso 1 1 calc R U . . .
C3 C 0.0813(3) 0.3358(4) 0.1960(2) 0.0385(10) Uani 1 1 d . . . . .
C4 C -0.0456(3) 0.3787(4) 0.19726(19) 0.0365(10) Uani 1 1 d . . . . .
C5 C -0.0598(3) 0.2936(4) 0.24840(19) 0.0405(11) Uani 1 1 d . . . . .
H5 H -0.133912 0.300775 0.263236 0.049 Uiso 1 1 calc R U . . .
C6 C 0.0552(3) 0.1980(4) 0.2726(2) 0.0398(10) Uani 1 1 d . . . . .
H6 H 0.070236 0.126526 0.304008 0.048 Uiso 1 1 calc R U . . .
C7 C 0.1473(3) 0.2231(4) 0.2435(2) 0.0392(10) Uani 1 1 d . . . . .
C8 C -0.0145(4) 0.5006(4) 0.1125(2) 0.0433(11) Uani 1 1 d . . . . .
H8 H -0.026737 0.560502 0.074099 0.052 Uiso 1 1 calc R U . . .
C9 C -0.1094(4) 0.4852(4) 0.1441(2) 0.0420(11) Uani 1 1 d . . . . .
C10 C -0.2005(4) 0.7237(4) 0.2366(2) 0.0441(11) Uani 1 1 d . . . . .
H10 H -0.238740 0.794932 0.202847 0.053 Uiso 1 1 calc R U . . .
C11 C -0.2349(4) 0.6328(4) 0.25141(19) 0.0407(11) Uani 1 1 d . . . . .
H11 H -0.294278 0.629036 0.227722 0.049 Uiso 1 1 calc R U . . .
C12 C -0.1007(4) 0.6948(4) 0.2789(2) 0.0405(11) Uani 1 1 d . . . . .
C13 C -0.0819(3) 0.5866(4) 0.3242(2) 0.0383(10) Uani 1 1 d . . . . .
C14 C -0.1640(3) 0.5475(4) 0.3086(2) 0.0388(11) Uani 1 1 d . . . . .
C15 C -0.0112(4) 0.5027(4) 0.3826(2) 0.0433(11) Uani 1 1 d . . . . .
H15 H 0.055156 0.501148 0.402535 0.052 Uiso 1 1 calc R U . . .
C16 C -0.0579(4) 0.4233(4) 0.4047(2) 0.0419(11) Uani 1 1 d . . . . .
H16 H -0.032178 0.364411 0.444742 0.050 Uiso 1 1 calc R U . . .
C17 C -0.1507(3) 0.4429(4) 0.35847(19) 0.0376(10) Uani 1 1 d . . . . .
C20 C -0.0367(5) 1.0001(5) 0.1880(2) 0.0636(14) Uani 1 1 d . . . . .
H20A H 0.032299 0.947250 0.166713 0.095 Uiso 1 1 calc R U . . .
H20B H -0.090599 1.073339 0.155793 0.095 Uiso 1 1 calc R U . . .
H20C H -0.008550 1.023022 0.222343 0.095 Uiso 1 1 calc R U . . .
C21 C -0.1051(4) 0.9320(4) 0.2180(2) 0.0510(12) Uani 1 1 d . . . . .
H21 H -0.139826 0.919700 0.180467 0.061 Uiso 1 1 calc R U . . .
C22 C -0.2121(4) 1.0156(4) 0.2508(3) 0.0677(15) Uani 1 1 d . . . . .
H22A H -0.256218 0.973288 0.270067 0.102 Uiso 1 1 calc R U . . .
H22B H -0.183368 1.038447 0.284993 0.102 Uiso 1 1 calc R U . . .
H22C H -0.265417 1.088764 0.218443 0.102 Uiso 1 1 calc R U . . .
C23 C -0.0723(4) 0.8117(5) 0.4017(2) 0.0614(14) Uani 1 1 d . . . . .
H23A H -0.111305 0.762299 0.401476 0.092 Uiso 1 1 calc R U . . .
H23B H -0.039197 0.796399 0.445946 0.092 Uiso 1 1 calc R U . . .
H23C H -0.131405 0.897789 0.387314 0.092 Uiso 1 1 calc R U . . .
C24 C 0.0298(4) 0.7779(4) 0.3555(2) 0.0516(12) Uani 1 1 d . . . . .
H24 H 0.091368 0.692386 0.375323 0.062 Uiso 1 1 calc R U . . .
C25 C 0.0919(5) 0.8557(5) 0.3557(2) 0.0675(15) Uani 1 1 d . . . . .
H25A H 0.156856 0.833898 0.326154 0.101 Uiso 1 1 calc R U . . .
H25B H 0.032927 0.941862 0.341211 0.101 Uiso 1 1 calc R U . . .
H25C H 0.125135 0.840471 0.399844 0.101 Uiso 1 1 calc R U . . .
C26 C -0.2550(4) 0.7789(5) 0.0602(2) 0.0615(13) Uani 1 1 d . . . . .
H26A H -0.185070 0.739630 0.091735 0.092 Uiso 1 1 calc R U . . .
H26B H -0.227986 0.767476 0.016893 0.092 Uiso 1 1 calc R U . . .
H26C H -0.299857 0.865896 0.059444 0.092 Uiso 1 1 calc R U . . .
C27 C -0.3368(4) 0.7220(4) 0.0801(2) 0.0501(12) Uani 1 1 d . . . . .
H27 H -0.369508 0.743894 0.122042 0.060 Uiso 1 1 calc R U . . .
C28 C -0.4446(4) 0.7879(5) 0.0287(2) 0.0722(16) Uani 1 1 d . . . . .
H28A H -0.499325 0.754301 0.039460 0.108 Uiso 1 1 calc R U . . .
H28B H -0.487397 0.874736 0.028201 0.108 Uiso 1 1 calc R U . . .
H28C H -0.415526 0.776316 -0.014350 0.108 Uiso 1 1 calc R U . . .
C29 C -0.2166(4) 0.5012(5) 0.0155(2) 0.0533(13) Uani 1 1 d . . . . .
H29 H -0.188996 0.556551 -0.011036 0.064 Uiso 1 1 calc R U . . .
C30 C -0.3231(4) 0.5168(5) -0.0250(2) 0.0645(14) Uani 1 1 d . . . . .
H30A H -0.390212 0.599304 -0.029097 0.097 Uiso 1 1 calc R U . . .
H30B H -0.298460 0.502868 -0.068312 0.097 Uiso 1 1 calc R U . . .
H30C H -0.348303 0.458042 -0.003243 0.097 Uiso 1 1 calc R U . . .
C31 C -0.1118(4) 0.3725(5) 0.0220(2) 0.0619(14) Uani 1 1 d . . . . .
H31A H -0.044086 0.362593 0.047727 0.093 Uiso 1 1 calc R U . . .
H31B H -0.137072 0.313742 0.043687 0.093 Uiso 1 1 calc R U . . .
H31C H -0.087229 0.358568 -0.021382 0.093 Uiso 1 1 calc R U . . .
C32 C -0.4853(4) 0.5571(5) 0.1271(2) 0.0601(14) Uani 1 1 d . . . . .
H32A H -0.514621 0.642453 0.127661 0.090 Uiso 1 1 calc R U . . .
H32B H -0.503692 0.551336 0.083836 0.090 Uiso 1 1 calc R U . . .
H32C H -0.524706 0.523522 0.159522 0.090 Uiso 1 1 calc R U . . .
C33 C -0.3488(4) 0.4852(4) 0.1434(2) 0.0474(12) Uani 1 1 d . . . . .
H33 H -0.336606 0.485741 0.189780 0.057 Uiso 1 1 calc R U . . .
C34 C -0.3039(4) 0.3521(4) 0.1424(2) 0.0591(13) Uani 1 1 d . . . . .
H34A H -0.216815 0.305550 0.152766 0.089 Uiso 1 1 calc R U . . .
H34B H -0.343675 0.318813 0.174788 0.089 Uiso 1 1 calc R U . . .
H34C H -0.322660 0.346626 0.099101 0.089 Uiso 1 1 calc R U . . .
C38 C -0.1134(4) 0.1448(4) 0.4112(2) 0.0616(13) Uani 1 1 d . . . . .
H38A H -0.056833 0.166745 0.387130 0.092 Uiso 1 1 calc R U . . .
H38B H -0.068611 0.069496 0.444212 0.092 Uiso 1 1 calc R U . . .
H38C H -0.160888 0.132952 0.381028 0.092 Uiso 1 1 calc R U . . .
C39 C -0.1959(4) 0.2451(4) 0.4439(2) 0.0566(13) Uani 1 1 d . . . . .
H39 H -0.143376 0.244473 0.477996 0.068 Uiso 1 1 calc R U . . .
C40 C -0.2857(4) 0.2101(5) 0.4821(2) 0.0657(14) Uani 1 1 d . . . . .
H40A H -0.339441 0.275297 0.503384 0.099 Uiso 1 1 calc R U . . .
H40B H -0.333151 0.198224 0.451907 0.099 Uiso 1 1 calc R U . . .
H40C H -0.240874 0.134768 0.515091 0.099 Uiso 1 1 calc R U . . .
C41 C -0.3773(5) 0.6398(5) 0.4208(3) 0.0669(14) Uani 1 1 d . . . . .
H41A H -0.423125 0.666871 0.378878 0.100 Uiso 1 1 calc R U . . .
H41B H -0.425472 0.692138 0.450014 0.100 Uiso 1 1 calc R U . . .
H41C H -0.302884 0.644331 0.414261 0.100 Uiso 1 1 calc R U . . .
C42 C -0.3468(4) 0.5090(5) 0.4510(2) 0.0581(13) Uani 1 1 d . . . . .
H42 H -0.424347 0.508769 0.460121 0.070 Uiso 1 1 calc R U . . .
C43 C -0.2759(5) 0.4683(6) 0.5160(2) 0.0801(17) Uani 1 1 d . . . . .
H43A H -0.255838 0.384295 0.535730 0.120 Uiso 1 1 calc R U . . .
H43B H -0.201679 0.473222 0.509157 0.120 Uiso 1 1 calc R U . . .
H43C H -0.324266 0.521030 0.544911 0.120 Uiso 1 1 calc R U . . .
C44 C 0.4037(4) 0.2620(4) 0.2138(2) 0.0577(13) Uani 1 1 d . . . . .
H44A H 0.328778 0.315848 0.230783 0.087 Uiso 1 1 calc R U . . .
H44B H 0.466247 0.214189 0.249625 0.087 Uiso 1 1 calc R U . . .
H44C H 0.429117 0.310642 0.181373 0.087 Uiso 1 1 calc R U . . .
C45 C 0.3833(4) 0.1763(4) 0.1822(2) 0.0469(12) Uani 1 1 d . . . . .
H45 H 0.325279 0.229320 0.143533 0.056 Uiso 1 1 calc R U . . .
C46 C 0.4993(4) 0.0897(5) 0.1548(2) 0.0592(13) Uani 1 1 d . . . . .
H46A H 0.483737 0.036114 0.134869 0.089 Uiso 1 1 calc R U . . .
H46B H 0.525350 0.137247 0.121925 0.089 Uiso 1 1 calc R U . . .
H46C H 0.562480 0.040794 0.190178 0.089 Uiso 1 1 calc R U . . .
C47 C 0.3413(4) -0.0631(4) 0.3585(2) 0.0537(12) Uani 1 1 d . . . . .
H47A H 0.253689 -0.015597 0.358470 0.081 Uiso 1 1 calc R U . . .
H47B H 0.362093 -0.132146 0.338737 0.081 Uiso 1 1 calc R U . . .
H47C H 0.376963 -0.093014 0.403302 0.081 Uiso 1 1 calc R U . . .
C48 C 0.3901(3) 0.0176(4) 0.3189(2) 0.0458(11) Uani 1 1 d . . . . .
H48 H 0.374550 0.080912 0.343706 0.055 Uiso 1 1 calc R U . . .
C49 C 0.5277(4) -0.0580(4) 0.3192(2) 0.0585(13) Uani 1 1 d . . . . .
H49A H 0.559426 -0.007186 0.294190 0.088 Uiso 1 1 calc R U . . .
H49B H 0.563037 -0.087855 0.364166 0.088 Uiso 1 1 calc R U . . .
H49C H 0.548166 -0.126986 0.299601 0.088 Uiso 1 1 calc R U . . .
C50 C 0.2143(5) 0.0629(5) 0.1299(2) 0.0671(15) Uani 1 1 d . . . . .
H50A H 0.143926 0.139942 0.133042 0.101 Uiso 1 1 calc R U . . .
H50B H 0.267805 0.078760 0.099474 0.101 Uiso 1 1 calc R U . . .
H50C H 0.188121 0.012305 0.114134 0.101 Uiso 1 1 calc R U . . .
C51 C 0.2812(4) -0.0033(4) 0.1969(2) 0.0546(13) Uani 1 1 d . . . . .
H51 H 0.225524 -0.024756 0.224284 0.065 Uiso 1 1 calc R U . . .
C52 C 0.3915(5) -0.1240(5) 0.1935(3) 0.0768(16) Uani 1 1 d . . . . .
H52A H 0.433142 -0.164968 0.236910 0.115 Uiso 1 1 calc R U . . .
H52B H 0.366185 -0.175421 0.178082 0.115 Uiso 1 1 calc R U . . .
H52C H 0.445868 -0.108966 0.163422 0.115 Uiso 1 1 calc R U . . .
C53 C 0.2866(4) 0.2937(4) 0.3750(2) 0.0557(13) Uani 1 1 d . . . . .
H53 H 0.284827 0.354294 0.339531 0.067 Uiso 1 1 calc R U . . .
C54 C 0.2046(4) 0.1796(4) 0.4274(2) 0.0545(13) Uani 1 1 d . . . . .
H54 H 0.143378 0.157254 0.429747 0.065 Uiso 1 1 calc R U . . .
C55 C 0.2953(5) 0.1213(5) 0.4755(2) 0.0692(15) Uani 1 1 d . . . . .
H55 H 0.296313 0.060208 0.510376 0.083 Uiso 1 1 calc R U . . .
C56 C 0.3808(4) 0.2385(6) 0.4215(3) 0.0725(16) Uani 1 1 d . . . . .
H56 H 0.442240 0.260665 0.417704 0.087 Uiso 1 1 calc R U . . .
C57 C 0.3858(5) 0.1518(6) 0.4731(3) 0.0788(18) Uani 1 1 d . . . . .
H57 H 0.449314 0.113536 0.506307 0.095 Uiso 1 1 calc R U . . .
C18 C 0.1283(7) 0.6715(9) 0.2373(5) 0.053(3) Uani 0.67 1 d D . P B 1
H18 H 0.171337 0.595386 0.271893 0.064 Uiso 0.67 1 calc R U P B 1
C19 C 0.2219(6) 0.7137(7) 0.2122(4) 0.071(2) Uani 0.67 1 d D . P B 1
H19A H 0.244420 0.739285 0.247496 0.106 Uiso 0.67 1 d R U P B 1
H19B H 0.292420 0.642895 0.202316 0.106 Uiso 0.67 1 d R U P B 1
H19C H 0.191930 0.780265 0.173416 0.106 Uiso 0.67 1 d R U P B 1
C35A C -0.3845(4) 0.4370(5) 0.3266(2) 0.0597(9) Uani 0.412(5) 1 d . . P C 1
H35A H -0.336069 0.416274 0.288280 0.072 Uiso 0.412(5) 1 calc R U P C 1
C36A C -0.4419(11) 0.3562(12) 0.3360(6) 0.0597(9) Uani 0.412(5) 1 d . . P C 1
H36A H -0.379983 0.271386 0.351409 0.090 Uiso 0.412(5) 1 calc R U P C 1
H36B H -0.502042 0.379396 0.368168 0.090 Uiso 0.412(5) 1 calc R U P C 1
H36C H -0.480774 0.365652 0.294493 0.090 Uiso 0.412(5) 1 calc R U P C 1
C37A C -0.4725(10) 0.5672(11) 0.3033(6) 0.0597(9) Uani 0.412(5) 1 d . . P C 1
H37A H -0.430914 0.615254 0.298100 0.090 Uiso 0.412(5) 1 calc R U P C 1
H37B H -0.511840 0.579412 0.261381 0.090 Uiso 0.412(5) 1 calc R U P C 1
H37C H -0.533108 0.593156 0.335057 0.090 Uiso 0.412(5) 1 calc R U P C 1
C0AA C 0.2259(13) 0.5985(14) 0.2709(8) 0.067(4) Uani 0.33 1 d D . P B 2
H0AB H 0.211785 0.533667 0.296178 0.100 Uiso 0.33 1 d R U P B 2
H0AA H 0.244475 0.637167 0.300659 0.100 Uiso 0.33 1 d R U P B 2
H0AC H 0.293555 0.564137 0.244058 0.100 Uiso 0.33 1 d R U P B 2
C1AA C 0.1198(13) 0.701(2) 0.2236(11) 0.053(3) Uani 0.33 1 d D . P B 2
H1AA H 0.141932 0.760472 0.196269 0.064 Uiso 0.33 1 calc R U P B 2
C35B C -0.3845(4) 0.4370(5) 0.3266(2) 0.0597(9) Uani 0.588(5) 1 d . . P C 2
H35B H -0.379619 0.494362 0.287843 0.072 Uiso 0.588(5) 1 calc R U P C 2
C36B C -0.3721(7) 0.3285(8) 0.3049(4) 0.0597(9) Uani 0.588(5) 1 d . . P C 2
H36D H -0.292165 0.285528 0.289193 0.090 Uiso 0.588(5) 1 calc R U P C 2
H36E H -0.382717 0.273862 0.341513 0.090 Uiso 0.588(5) 1 calc R U P C 2
H36F H -0.433542 0.355297 0.269632 0.090 Uiso 0.588(5) 1 calc R U P C 2
C37B C -0.5182(7) 0.5018(8) 0.3515(4) 0.0597(9) Uani 0.588(5) 1 d . . P C 2
H37D H -0.531233 0.573628 0.366383 0.090 Uiso 0.588(5) 1 calc R U P C 2
H37E H -0.577676 0.526164 0.315632 0.090 Uiso 0.588(5) 1 calc R U P C 2
H37F H -0.526851 0.444729 0.387513 0.090 Uiso 0.588(5) 1 calc R U P C 2
C1S C 0.2217(13) 0.9317(17) -0.0266(9) 0.082(4) Uani 0.5 1 d D . P D -1
H1SA H 0.297398 0.856511 -0.025405 0.123 Uiso 0.5 1 calc R U P D -1
H1SB H 0.195485 0.976978 -0.071802 0.123 Uiso 0.5 1 calc R U P D -1
H1SC H 0.233809 0.981337 -0.001603 0.123 Uiso 0.5 1 calc R U P D -1
C2S C 0.1244(11) 0.9006(13) 0.0035(7) 0.097(4) Uani 0.5 1 d D . P D -1
H2SA H 0.150918 0.854123 0.049064 0.116 Uiso 0.5 1 calc R U P D -1
H2SB H 0.112507 0.849754 -0.021294 0.116 Uiso 0.5 1 calc R U P D -1
C3S C 0.0038(13) 1.0199(17) 0.0018(14) 0.086(4) Uani 0.5 1 d D . P D -1
H3SA H 0.011374 1.064790 0.032276 0.103 Uiso 0.5 1 calc R U P D -1
H3SB H -0.016877 1.072641 -0.042584 0.103 Uiso 0.5 1 calc R U P D -1
C4S C -0.0950(11) 0.9850(14) 0.0217(6) 0.096(4) Uani 0.5 1 d D . P D -1
H4SA H -0.076973 0.935721 0.066830 0.115 Uiso 0.5 1 calc R U P D -1
H4SB H -0.101301 0.937853 -0.007766 0.115 Uiso 0.5 1 calc R U P D -1
C5S C -0.2138(16) 1.1077(19) 0.0162(15) 0.146(10) Uani 0.5 1 d D . P D -1
H5SA H -0.280487 1.091479 0.028338 0.218 Uiso 0.5 1 calc R U P D -1
H5SB H -0.205754 1.153275 0.045486 0.218 Uiso 0.5 1 calc R U P D -1
H5SC H -0.229943 1.155395 -0.028686 0.218 Uiso 0.5 1 calc R U P D -1
H H 0.100(3) 0.466(3) 0.2710(17) 0.040(10) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 C1 2.243(5) . ?
Ti1 C9 2.313(4) . ?
Ti1 C12 2.344(4) . ?
Ti1 C8 2.349(4) . ?
Ti1 C10 2.351(4) . ?
Ti1 C4 2.411(4) . ?
Ti1 C11 2.435(4) . ?
Ti1 C2 2.453(4) . ?
Ti1 C13 2.458(4) . ?
Ti1 Ti2 2.5362(11) . ?
Ti1 C3 2.550(4) . ?
Ti1 C14 2.553(4) . ?
Ti1 H 1.82(3) . ?
Ti2 N1 2.266(3) . ?
Ti2 C17 2.322(4) . ?
Ti2 C6 2.347(4) . ?
Ti2 C5 2.349(4) . ?
Ti2 C16 2.354(4) . ?
Ti2 C7 2.424(4) . ?
Ti2 C14 2.430(4) . ?
Ti2 C15 2.443(4) . ?
Ti2 C3 2.506(4) . ?
Ti2 C4 2.521(4) . ?
Ti2 C13 2.562(4) . ?
Ti2 H 1.91(4) . ?
Si1 C48 1.885(4) . ?
Si1 C7 1.886(4) . ?
Si1 C45 1.890(4) . ?
Si1 C51 1.894(4) . ?
Si2 C9 1.880(4) . ?
Si2 C33 1.888(4) . ?
Si2 C27 1.896(5) . ?
Si2 C29 1.904(4) . ?
Si3 C12 1.866(4) . ?
Si3 C1AA 1.866(15) . ?
Si3 C18 1.877(8) . ?
Si3 C21 1.880(5) . ?
Si3 C24 1.882(4) . ?
Si4 C17 1.867(4) . ?
Si4 C39 1.883(5) . ?
Si4 C35B 1.895(5) . ?
Si4 C35A 1.895(5) . ?
Si4 C42 1.922(5) . ?
N1 C53 1.335(5) . ?
N1 C54 1.343(6) . ?
C1 C1AA 1.537(16) . ?
C1 C18 1.548(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C8 1.392(6) . ?
C2 C3 1.428(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.435(5) . ?
C3 C7 1.445(6) . ?
C4 C5 1.437(6) . ?
C4 C9 1.463(6) . ?
C5 C6 1.405(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.441(5) . ?
C6 H6 0.9500 . ?
C8 C9 1.432(6) . ?
C8 H8 0.9500 . ?
C10 C11 1.411(6) . ?
C10 C12 1.431(5) . ?
C10 H10 0.9500 . ?
C11 C14 1.429(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.428(6) . ?
C13 C14 1.439(5) . ?
C13 C15 1.441(6) . ?
C14 C17 1.462(6) . ?
C15 C16 1.408(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.454(5) . ?
C16 H16 0.9500 . ?
C20 C21 1.544(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.526(6) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.538(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.551(6) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.540(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.545(6) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C31 1.529(7) . ?
C29 C30 1.540(6) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.536(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.532(6) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C38 C39 1.506(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.557(6) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.526(7) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.518(6) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.533(6) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.543(6) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.542(6) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.540(6) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.527(6) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.527(6) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C56 1.372(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.364(6) . ?
C54 H54 0.9500 . ?
C55 C57 1.382(8) . ?
C55 H55 0.9500 . ?
C56 C57 1.360(8) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C18 C19 1.565(10) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9801 . ?
C19 H19C 0.9799 . ?
C35A C37A 1.481(12) . ?
C35A C36A 1.515(12) . ?
C35A H35A 1.0000 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C0AA C1AA 1.547(15) . ?
C0AA H0AB 0.9803 . ?
C0AA H0AA 0.9803 . ?
C0AA H0AC 0.9799 . ?
C1AA H1AA 1.0000 . ?
C35B C36B 1.503(9) . ?
C35B C37B 1.618(9) . ?
C35B H35B 1.0000 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?
C1S C2S 1.552(14) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S C3S 1.558(15) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.544(15) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S C5S 1.560(16) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 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
C1 Ti1 C9 122.88(17) . . ?
C1 Ti1 C12 79.81(16) . . ?
C9 Ti1 C12 139.44(14) . . ?
C1 Ti1 C8 88.42(16) . . ?
C9 Ti1 C8 35.77(14) . . ?
C12 Ti1 C8 151.17(16) . . ?
C1 Ti1 C10 96.65(17) . . ?
C9 Ti1 C10 104.49(14) . . ?
C12 Ti1 C10 35.49(13) . . ?
C8 Ti1 C10 122.15(15) . . ?
C1 Ti1 C4 137.07(16) . . ?
C9 Ti1 C4 36.00(14) . . ?
C12 Ti1 C4 142.59(14) . . ?
C8 Ti1 C4 56.95(14) . . ?
C10 Ti1 C4 122.24(13) . . ?
C1 Ti1 C11 130.89(17) . . ?
C9 Ti1 C11 83.18(14) . . ?
C12 Ti1 C11 58.77(13) . . ?
C8 Ti1 C11 114.77(13) . . ?
C10 Ti1 C11 34.24(13) . . ?
C4 Ti1 C11 89.47(13) . . ?
C1 Ti1 C2 80.59(17) . . ?
C9 Ti1 C2 58.87(14) . . ?
C12 Ti1 C2 159.38(14) . . ?
C8 Ti1 C2 33.61(14) . . ?
C10 Ti1 C2 155.16(15) . . ?
C4 Ti1 C2 56.48(13) . . ?
C11 Ti1 C2 141.49(14) . . ?
C1 Ti1 C13 103.79(16) . . ?
C9 Ti1 C13 132.02(14) . . ?
C12 Ti1 C13 34.49(14) . . ?
C8 Ti1 C13 167.70(13) . . ?
C10 Ti1 C13 55.79(14) . . ?
C4 Ti1 C13 112.59(13) . . ?
C11 Ti1 C13 55.85(13) . . ?
C2 Ti1 C13 148.95(14) . . ?
C1 Ti1 Ti2 124.01(14) . . ?
C9 Ti1 Ti2 96.42(11) . . ?
C12 Ti1 Ti2 95.64(11) . . ?
C8 Ti1 Ti2 112.64(11) . . ?
C10 Ti1 Ti2 111.30(11) . . ?
C4 Ti1 Ti2 61.20(10) . . ?
C11 Ti1 Ti2 87.77(10) . . ?
C2 Ti1 Ti2 90.03(11) . . ?
C13 Ti1 Ti2 61.71(10) . . ?
C1 Ti1 C3 107.36(16) . . ?
C9 Ti1 C3 58.02(14) . . ?
C12 Ti1 C3 153.68(14) . . ?
C8 Ti1 C3 55.11(14) . . ?
C10 Ti1 C3 155.44(13) . . ?
C4 Ti1 C3 33.47(12) . . ?
C11 Ti1 C3 121.54(13) . . ?
C2 Ti1 C3 33.08(13) . . ?
C13 Ti1 C3 120.74(13) . . ?
Ti2 Ti1 C3 59.04(10) . . ?
C1 Ti1 C14 135.85(16) . . ?
C9 Ti1 C14 98.71(13) . . ?
C12 Ti1 C14 57.49(14) . . ?
C8 Ti1 C14 134.46(13) . . ?
C10 Ti1 C14 55.46(14) . . ?
C4 Ti1 C14 85.16(13) . . ?
C11 Ti1 C14 33.18(13) . . ?
C2 Ti1 C14 139.48(14) . . ?
C13 Ti1 C14 33.31(12) . . ?
Ti2 Ti1 C14 57.05(10) . . ?
C3 Ti1 C14 107.01(13) . . ?
C1 Ti1 H 75.4(11) . . ?
C9 Ti1 H 129.9(11) . . ?
C12 Ti1 H 85.7(11) . . ?
C8 Ti1 H 116.8(11) . . ?
C10 Ti1 H 120.2(11) . . ?
C4 Ti1 H 96.9(11) . . ?
C11 Ti1 H 121.9(11) . . ?
C2 Ti1 H 83.2(11) . . ?
C13 Ti1 H 68.7(11) . . ?
Ti2 Ti1 H 48.7(11) . . ?
C3 Ti1 H 72.2(11) . . ?
C14 Ti1 H 89.7(11) . . ?
N1 Ti2 C17 115.19(13) . . ?
N1 Ti2 C6 95.46(13) . . ?
C17 Ti2 C6 107.80(14) . . ?
N1 Ti2 C5 129.75(14) . . ?
C17 Ti2 C5 85.28(13) . . ?
C6 Ti2 C5 34.82(14) . . ?
N1 Ti2 C16 81.01(13) . . ?
C17 Ti2 C16 36.23(13) . . ?
C6 Ti2 C16 125.31(15) . . ?
C5 Ti2 C16 117.29(14) . . ?
N1 Ti2 C7 83.92(13) . . ?
C17 Ti2 C7 142.15(14) . . ?
C6 Ti2 C7 35.12(13) . . ?
C5 Ti2 C7 58.80(13) . . ?
C16 Ti2 C7 153.52(15) . . ?
N1 Ti2 C14 133.25(13) . . ?
C17 Ti2 C14 35.74(14) . . ?
C6 Ti2 C14 124.47(13) . . ?
C5 Ti2 C14 90.77(13) . . ?
C16 Ti2 C14 57.19(14) . . ?
C7 Ti2 C14 142.69(14) . . ?
N1 Ti2 C15 77.21(13) . . ?
C17 Ti2 C15 59.37(13) . . ?
C6 Ti2 C15 158.44(15) . . ?
C5 Ti2 C15 143.87(14) . . ?
C16 Ti2 C15 34.07(13) . . ?
C7 Ti2 C15 157.32(13) . . ?
C14 Ti2 C15 56.63(13) . . ?
N1 Ti2 C3 109.98(13) . . ?
C17 Ti2 C3 133.37(13) . . ?
C6 Ti2 C3 55.76(14) . . ?
C5 Ti2 C3 56.30(13) . . ?
C16 Ti2 C3 169.01(14) . . ?
C7 Ti2 C3 34.04(13) . . ?
C14 Ti2 C3 112.41(13) . . ?
C15 Ti2 C3 145.80(14) . . ?
N1 Ti2 C4 140.83(13) . . ?
C17 Ti2 C4 100.24(13) . . ?
C6 Ti2 C4 56.28(14) . . ?
C5 Ti2 C4 34.10(13) . . ?
C16 Ti2 C4 136.36(13) . . ?
C7 Ti2 C4 57.21(13) . . ?
C14 Ti2 C4 85.47(13) . . ?
C15 Ti2 C4 138.79(14) . . ?
C3 Ti2 C4 33.17(12) . . ?
N1 Ti2 Ti1 129.15(10) . . ?
C17 Ti2 Ti1 97.04(11) . . ?
C6 Ti2 Ti1 111.47(11) . . ?
C5 Ti2 Ti1 88.95(11) . . ?
C16 Ti2 Ti1 112.34(11) . . ?
C7 Ti2 Ti1 94.05(10) . . ?
C14 Ti2 Ti1 61.82(10) . . ?
C15 Ti2 Ti1 88.30(11) . . ?
C3 Ti2 Ti1 60.76(10) . . ?
C4 Ti2 Ti1 56.96(10) . . ?
N1 Ti2 C13 106.95(12) . . ?
C17 Ti2 C13 58.08(14) . . ?
C6 Ti2 C13 156.99(13) . . ?
C5 Ti2 C13 122.20(13) . . ?
C16 Ti2 C13 55.65(14) . . ?
C7 Ti2 C13 150.58(14) . . ?
C14 Ti2 C13 33.37(12) . . ?
C15 Ti2 C13 33.35(13) . . ?
C3 Ti2 C13 118.40(13) . . ?
C4 Ti2 C13 105.68(13) . . ?
Ti1 Ti2 C13 57.65(10) . . ?
N1 Ti2 H 83.6(10) . . ?
C17 Ti2 H 123.1(10) . . ?
C6 Ti2 H 124.0(10) . . ?
C5 Ti2 H 124.6(10) . . ?
C16 Ti2 H 109.9(10) . . ?
C7 Ti2 H 89.8(10) . . ?
C14 Ti2 H 91.3(11) . . ?
C15 Ti2 H 75.8(10) . . ?
C3 Ti2 H 72.0(10) . . ?
C4 Ti2 H 91.0(10) . . ?
Ti1 Ti2 H 45.5(10) . . ?
C13 Ti2 H 65.2(10) . . ?
C48 Si1 C7 112.27(18) . . ?
C48 Si1 C45 112.26(18) . . ?
C7 Si1 C45 108.05(19) . . ?
C48 Si1 C51 110.2(2) . . ?
C7 Si1 C51 102.66(19) . . ?
C45 Si1 C51 111.0(2) . . ?
C9 Si2 C33 108.10(19) . . ?
C9 Si2 C27 109.88(19) . . ?
C33 Si2 C27 111.8(2) . . ?
C9 Si2 C29 105.51(19) . . ?
C33 Si2 C29 111.93(19) . . ?
C27 Si2 C29 109.5(2) . . ?
C12 Si3 C1AA 108.4(7) . . ?
C12 Si3 C18 101.7(3) . . ?
C12 Si3 C21 107.85(18) . . ?
C1AA Si3 C21 104.1(9) . . ?
C18 Si3 C21 116.2(4) . . ?
C12 Si3 C24 108.28(19) . . ?
C1AA Si3 C24 113.9(5) . . ?
C18 Si3 C24 107.9(3) . . ?
C21 Si3 C24 114.0(2) . . ?
C17 Si4 C39 110.06(19) . . ?
C17 Si4 C35B 112.1(2) . . ?
C39 Si4 C35B 114.8(2) . . ?
C17 Si4 C35A 112.1(2) . . ?
C39 Si4 C35A 114.8(2) . . ?
C17 Si4 C42 105.0(2) . . ?
C39 Si4 C42 105.7(2) . . ?
C35B Si4 C42 108.4(2) . . ?
C35A Si4 C42 108.4(2) . . ?
C53 N1 C54 116.1(4) . . ?
C53 N1 Ti2 125.4(3) . . ?
C54 N1 Ti2 118.2(3) . . ?
C1AA C1 Ti1 125.5(9) . . ?
C18 C1 Ti1 114.8(5) . . ?
C18 C1 H1A 108.6 . . ?
Ti1 C1 H1A 108.6 . . ?
C18 C1 H1B 108.6 . . ?
Ti1 C1 H1B 108.6 . . ?
H1A C1 H1B 107.5 . . ?
C8 C2 C3 107.5(4) . . ?
C8 C2 Ti1 69.1(2) . . ?
C3 C2 Ti1 77.2(2) . . ?
C8 C2 H2 126.3 . . ?
C3 C2 H2 126.3 . . ?
Ti1 C2 H2 119.3 . . ?
C2 C3 C4 107.1(4) . . ?
C2 C3 C7 142.1(4) . . ?
C4 C3 C7 110.7(4) . . ?
C2 C3 Ti2 125.3(3) . . ?
C4 C3 Ti2 74.0(2) . . ?
C7 C3 Ti2 69.9(2) . . ?
C2 C3 Ti1 69.7(2) . . ?
C4 C3 Ti1 67.9(2) . . ?
C7 C3 Ti1 128.5(3) . . ?
Ti2 C3 Ti1 60.20(9) . . ?
C3 C4 C5 106.1(3) . . ?
C3 C4 C9 109.6(3) . . ?
C5 C4 C9 144.1(4) . . ?
C3 C4 Ti1 78.6(2) . . ?
C5 C4 Ti1 123.8(3) . . ?
C9 C4 Ti1 68.3(2) . . ?
C3 C4 Ti2 72.9(2) . . ?
C5 C4 Ti2 66.4(2) . . ?
C9 C4 Ti2 128.6(3) . . ?
Ti1 C4 Ti2 61.84(9) . . ?
C6 C5 C4 108.1(3) . . ?
C6 C5 Ti2 72.5(2) . . ?
C4 C5 Ti2 79.5(2) . . ?
C6 C5 H5 126.0 . . ?
C4 C5 H5 126.0 . . ?
Ti2 C5 H5 114.3 . . ?
C5 C6 C7 110.9(4) . . ?
C5 C6 Ti2 72.7(2) . . ?
C7 C6 Ti2 75.4(2) . . ?
C5 C6 H6 124.6 . . ?
C7 C6 H6 124.6 . . ?
Ti2 C6 H6 119.0 . . ?
C6 C7 C3 104.0(3) . . ?
C6 C7 Si1 123.9(3) . . ?
C3 C7 Si1 125.0(3) . . ?
C6 C7 Ti2 69.5(2) . . ?
C3 C7 Ti2 76.1(2) . . ?
Si1 C7 Ti2 141.8(2) . . ?
C2 C8 C9 112.3(4) . . ?
C2 C8 Ti1 77.3(2) . . ?
C9 C8 Ti1 70.8(2) . . ?
C2 C8 H8 123.8 . . ?
C9 C8 H8 123.8 . . ?
Ti1 C8 H8 119.5 . . ?
C8 C9 C4 103.3(3) . . ?
C8 C9 Si2 118.4(3) . . ?
C4 C9 Si2 132.6(3) . . ?
C8 C9 Ti1 73.5(2) . . ?
C4 C9 Ti1 75.7(2) . . ?
Si2 C9 Ti1 135.1(2) . . ?
C11 C10 C12 111.3(4) . . ?
C11 C10 Ti1 76.1(2) . . ?
C12 C10 Ti1 72.0(2) . . ?
C11 C10 H10 124.4 . . ?
C12 C10 H10 124.4 . . ?
Ti1 C10 H10 119.1 . . ?
C10 C11 C14 107.4(3) . . ?
C10 C11 Ti1 69.6(2) . . ?
C14 C11 Ti1 77.9(2) . . ?
C10 C11 H11 126.3 . . ?
C14 C11 H11 126.3 . . ?
Ti1 C11 H11 118.1 . . ?
C13 C12 C10 104.0(3) . . ?
C13 C12 Si3 129.2(3) . . ?
C10 C12 Si3 126.7(3) . . ?
C13 C12 Ti1 77.2(2) . . ?
C10 C12 Ti1 72.6(2) . . ?
Si3 C12 Ti1 112.14(19) . . ?
C12 C13 C14 110.9(4) . . ?
C12 C13 C15 142.3(4) . . ?
C14 C13 C15 106.7(4) . . ?
C12 C13 Ti1 68.4(2) . . ?
C14 C13 Ti1 77.0(2) . . ?
C15 C13 Ti1 123.5(3) . . ?
C12 C13 Ti2 127.8(3) . . ?
C14 C13 Ti2 68.3(2) . . ?
C15 C13 Ti2 68.8(2) . . ?
Ti1 C13 Ti2 60.64(10) . . ?
C11 C14 C13 106.1(4) . . ?
C11 C14 C17 143.4(4) . . ?
C13 C14 C17 110.3(3) . . ?
C11 C14 Ti2 124.5(3) . . ?
C13 C14 Ti2 78.4(2) . . ?
C17 C14 Ti2 68.1(2) . . ?
C11 C14 Ti1 68.9(2) . . ?
C13 C14 Ti1 69.7(2) . . ?
C17 C14 Ti1 128.2(3) . . ?
Ti2 C14 Ti1 61.13(9) . . ?
C16 C15 C13 107.8(3) . . ?
C16 C15 Ti2 69.5(2) . . ?
C13 C15 Ti2 77.9(2) . . ?
C16 C15 H15 126.1 . . ?
C13 C15 H15 126.1 . . ?
Ti2 C15 H15 118.4 . . ?
C15 C16 C17 111.2(4) . . ?
C15 C16 Ti2 76.4(2) . . ?
C17 C16 Ti2 70.7(2) . . ?
C15 C16 H16 124.4 . . ?
C17 C16 H16 124.4 . . ?
Ti2 C16 H16 120.0 . . ?
C16 C17 C14 103.5(3) . . ?
C16 C17 Si4 116.8(3) . . ?
C14 C17 Si4 129.1(3) . . ?
C16 C17 Ti2 73.1(2) . . ?
C14 C17 Ti2 76.2(2) . . ?
Si4 C17 Ti2 142.9(2) . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C20 108.7(4) . . ?
C22 C21 Si3 113.2(3) . . ?
C20 C21 Si3 116.3(3) . . ?
C22 C21 H21 105.9 . . ?
C20 C21 H21 105.9 . . ?
Si3 C21 H21 105.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C23 C24 C25 109.7(4) . . ?
C23 C24 Si3 115.5(3) . . ?
C25 C24 Si3 113.3(3) . . ?
C23 C24 H24 105.8 . . ?
C25 C24 H24 105.8 . . ?
Si3 C24 H24 105.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C26 C27 C28 106.7(4) . . ?
C26 C27 Si2 114.5(3) . . ?
C28 C27 Si2 115.1(3) . . ?
C26 C27 H27 106.7 . . ?
C28 C27 H27 106.7 . . ?
Si2 C27 H27 106.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C29 C30 109.5(4) . . ?
C31 C29 Si2 114.0(3) . . ?
C30 C29 Si2 114.5(3) . . ?
C31 C29 H29 106.0 . . ?
C30 C29 H29 106.0 . . ?
Si2 C29 H29 106.0 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C32 109.0(3) . . ?
C34 C33 Si2 113.4(3) . . ?
C32 C33 Si2 116.7(3) . . ?
C34 C33 H33 105.6 . . ?
C32 C33 H33 105.6 . . ?
Si2 C33 H33 105.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C38 C39 C40 109.4(4) . . ?
C38 C39 Si4 116.8(3) . . ?
C40 C39 Si4 114.1(3) . . ?
C38 C39 H39 105.1 . . ?
C40 C39 H39 105.1 . . ?
Si4 C39 H39 105.1 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C41 108.9(4) . . ?
C43 C42 Si4 113.9(3) . . ?
C41 C42 Si4 111.8(3) . . ?
C43 C42 H42 107.3 . . ?
C41 C42 H42 107.3 . . ?
Si4 C42 H42 107.3 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C44 C45 C46 111.2(3) . . ?
C44 C45 Si1 111.7(3) . . ?
C46 C45 Si1 115.8(3) . . ?
C44 C45 H45 105.8 . . ?
C46 C45 H45 105.8 . . ?
Si1 C45 H45 105.8 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C47 109.0(4) . . ?
C49 C48 Si1 116.5(3) . . ?
C47 C48 Si1 112.3(3) . . ?
C49 C48 H48 106.1 . . ?
C47 C48 H48 106.1 . . ?
Si1 C48 H48 106.1 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C50 C51 C52 110.7(4) . . ?
C50 C51 Si1 111.1(3) . . ?
C52 C51 Si1 116.9(3) . . ?
C50 C51 H51 105.8 . . ?
C52 C51 H51 105.8 . . ?
Si1 C51 H51 105.8 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N1 C53 C56 123.5(5) . . ?
N1 C53 H53 118.2 . . ?
C56 C53 H53 118.2 . . ?
N1 C54 C55 123.5(5) . . ?
N1 C54 H54 118.3 . . ?
C55 C54 H54 118.3 . . ?
C54 C55 C57 119.4(5) . . ?
C54 C55 H55 120.3 . . ?
C57 C55 H55 120.3 . . ?
C57 C56 C53 119.7(5) . . ?
C57 C56 H56 120.1 . . ?
C53 C56 H56 120.1 . . ?
C56 C57 C55 117.7(5) . . ?
C56 C57 H57 121.1 . . ?
C55 C57 H57 121.1 . . ?
C1 C18 C19 110.8(7) . . ?
C1 C18 Si3 103.7(4) . . ?
C19 C18 Si3 119.7(6) . . ?
C1 C18 H18 107.3 . . ?
C19 C18 H18 107.3 . . ?
Si3 C18 H18 107.3 . . ?
C18 C19 H19A 108.0 . . ?
C18 C19 H19B 106.8 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 113.6 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C37A C35A C36A 112.8(7) . . ?
C37A C35A Si4 114.6(5) . . ?
C36A C35A Si4 117.4(5) . . ?
C37A C35A H35A 103.2 . . ?
C36A C35A H35A 103.2 . . ?
Si4 C35A H35A 103.2 . . ?
C35A C36A H36A 109.5 . . ?
C35A C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
C35A C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C35A C37A H37A 109.5 . . ?
C35A C37A H37B 109.5 . . ?
H37A C37A H37B 109.5 . . ?
C35A C37A H37C 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C1AA C0AA H0AB 115.7 . . ?
C1AA C0AA H0AA 106.6 . . ?
H0AB C0AA H0AA 109.5 . . ?
C1AA C0AA H0AC 106.0 . . ?
H0AB C0AA H0AC 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
C1 C1AA C0AA 106.7(15) . . ?
C1 C1AA Si3 104.7(9) . . ?
C0AA C1AA Si3 109.0(14) . . ?
C1 C1AA H1AA 112.1 . . ?
C0AA C1AA H1AA 112.1 . . ?
Si3 C1AA H1AA 112.1 . . ?
C36B C35B C37B 106.0(5) . . ?
C36B C35B Si4 115.8(4) . . ?
C37B C35B Si4 110.4(4) . . ?
C36B C35B H35B 108.1 . . ?
C37B C35B H35B 108.1 . . ?
Si4 C35B H35B 108.1 . . ?
C35B C36B H36D 109.5 . . ?
C35B C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C35B C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C35B C37B H37D 109.5 . . ?
C35B C37B H37E 109.5 . . ?
H37D C37B H37E 109.5 . . ?
C35B C37B H37F 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C1S C2S C3S 109.7(14) . . ?
C1S C2S H2SA 109.7 . . ?
C3S C2S H2SA 109.7 . . ?
C1S C2S H2SB 109.7 . . ?
C3S C2S H2SB 109.7 . . ?
H2SA C2S H2SB 108.2 . . ?
C4S C3S C2S 107.9(13) . . ?
C4S C3S H3SA 110.1 . . ?
C2S C3S H3SA 110.1 . . ?
C4S C3S H3SB 110.1 . . ?
C2S C3S H3SB 110.1 . . ?
H3SA C3S H3SB 108.4 . . ?
C3S C4S C5S 105.6(14) . . ?
C3S C4S H4SA 110.6 . . ?
C5S C4S H4SA 110.6 . . ?
C3S C4S H4SB 110.6 . . ?
C5S C4S H4SB 110.6 . . ?
H4SA C4S H4SB 108.8 . . ?
C4S C5S H5SA 109.5 . . ?
C4S C5S H5SB 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
C4S C5S H5SC 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 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 C2 C3 C4 -5.1(5) . . . . ?
Ti1 C2 C3 C4 57.8(3) . . . . ?
C8 C2 C3 C7 169.9(5) . . . . ?
Ti1 C2 C3 C7 -127.2(6) . . . . ?
C8 C2 C3 Ti2 -87.2(4) . . . . ?
Ti1 C2 C3 Ti2 -24.3(3) . . . . ?
C8 C2 C3 Ti1 -62.9(3) . . . . ?
C2 C3 C4 C5 178.9(3) . . . . ?
C7 C3 C4 C5 2.2(4) . . . . ?
Ti2 C3 C4 C5 -58.3(3) . . . . ?
Ti1 C3 C4 C5 -122.1(3) . . . . ?
C2 C3 C4 C9 2.9(4) . . . . ?
C7 C3 C4 C9 -173.8(3) . . . . ?
Ti2 C3 C4 C9 125.7(3) . . . . ?
Ti1 C3 C4 C9 61.9(3) . . . . ?
C2 C3 C4 Ti1 -59.0(3) . . . . ?
C7 C3 C4 Ti1 124.4(3) . . . . ?
Ti2 C3 C4 Ti1 63.80(8) . . . . ?
C2 C3 C4 Ti2 -122.8(3) . . . . ?
C7 C3 C4 Ti2 60.6(3) . . . . ?
Ti1 C3 C4 Ti2 -63.80(8) . . . . ?
C3 C4 C5 C6 -5.0(4) . . . . ?
C9 C4 C5 C6 168.6(5) . . . . ?
Ti1 C4 C5 C6 -91.8(4) . . . . ?
Ti2 C4 C5 C6 -67.5(3) . . . . ?
C3 C4 C5 Ti2 62.6(3) . . . . ?
C9 C4 C5 Ti2 -123.9(6) . . . . ?
Ti1 C4 C5 Ti2 -24.3(3) . . . . ?
C4 C5 C6 C7 6.0(5) . . . . ?
Ti2 C5 C6 C7 -66.3(3) . . . . ?
C4 C5 C6 Ti2 72.3(3) . . . . ?
C5 C6 C7 C3 -4.5(4) . . . . ?
Ti2 C6 C7 C3 -69.1(3) . . . . ?
C5 C6 C7 Si1 -155.9(3) . . . . ?
Ti2 C6 C7 Si1 139.5(3) . . . . ?
C5 C6 C7 Ti2 64.6(3) . . . . ?
C2 C3 C7 C6 -173.6(5) . . . . ?
C4 C3 C7 C6 1.3(4) . . . . ?
Ti2 C3 C7 C6 64.3(2) . . . . ?
Ti1 C3 C7 C6 79.0(4) . . . . ?
C2 C3 C7 Si1 -22.5(8) . . . . ?
C4 C3 C7 Si1 152.3(3) . . . . ?
Ti2 C3 C7 Si1 -144.6(3) . . . . ?
Ti1 C3 C7 Si1 -129.9(3) . . . . ?
C2 C3 C7 Ti2 122.1(6) . . . . ?
C4 C3 C7 Ti2 -63.1(3) . . . . ?
Ti1 C3 C7 Ti2 14.7(3) . . . . ?
C48 Si1 C7 C6 -65.9(4) . . . . ?
C45 Si1 C7 C6 169.8(3) . . . . ?
C51 Si1 C7 C6 52.4(4) . . . . ?
C48 Si1 C7 C3 148.6(3) . . . . ?
C45 Si1 C7 C3 24.3(4) . . . . ?
C51 Si1 C7 C3 -93.1(4) . . . . ?
C48 Si1 C7 Ti2 34.0(4) . . . . ?
C45 Si1 C7 Ti2 -90.3(4) . . . . ?
C51 Si1 C7 Ti2 152.3(3) . . . . ?
C3 C2 C8 C9 5.6(5) . . . . ?
Ti1 C2 C8 C9 -62.8(3) . . . . ?
C3 C2 C8 Ti1 68.3(3) . . . . ?
C2 C8 C9 C4 -3.6(5) . . . . ?
Ti1 C8 C9 C4 -70.4(3) . . . . ?
C2 C8 C9 Si2 -160.4(3) . . . . ?
Ti1 C8 C9 Si2 132.9(3) . . . . ?
C2 C8 C9 Ti1 66.8(3) . . . . ?
C3 C4 C9 C8 0.3(4) . . . . ?
C5 C4 C9 C8 -173.1(5) . . . . ?
Ti1 C4 C9 C8 68.8(3) . . . . ?
Ti2 C4 C9 C8 83.6(4) . . . . ?
C3 C4 C9 Si2 152.2(3) . . . . ?
C5 C4 C9 Si2 -21.3(9) . . . . ?
Ti1 C4 C9 Si2 -139.4(4) . . . . ?
Ti2 C4 C9 Si2 -124.5(3) . . . . ?
C3 C4 C9 Ti1 -68.4(3) . . . . ?
C5 C4 C9 Ti1 118.1(6) . . . . ?
Ti2 C4 C9 Ti1 14.9(3) . . . . ?
C33 Si2 C9 C8 167.1(3) . . . . ?
C27 Si2 C9 C8 -70.7(4) . . . . ?
C29 Si2 C9 C8 47.2(4) . . . . ?
C33 Si2 C9 C4 18.6(5) . . . . ?
C27 Si2 C9 C4 140.8(4) . . . . ?
C29 Si2 C9 C4 -101.3(4) . . . . ?
C33 Si2 C9 Ti1 -98.0(3) . . . . ?
C27 Si2 C9 Ti1 24.2(4) . . . . ?
C29 Si2 C9 Ti1 142.1(3) . . . . ?
C12 C10 C11 C14 5.5(5) . . . . ?
Ti1 C10 C11 C14 69.5(3) . . . . ?
C12 C10 C11 Ti1 -64.0(3) . . . . ?
C11 C10 C12 C13 -4.8(5) . . . . ?
Ti1 C10 C12 C13 -71.4(3) . . . . ?
C11 C10 C12 Si3 171.6(3) . . . . ?
Ti1 C10 C12 Si3 105.0(3) . . . . ?
C11 C10 C12 Ti1 66.6(3) . . . . ?
C1AA Si3 C12 C13 82.7(9) . . . . ?
C18 Si3 C12 C13 72.2(5) . . . . ?
C21 Si3 C12 C13 -165.1(4) . . . . ?
C24 Si3 C12 C13 -41.3(4) . . . . ?
C1AA Si3 C12 C10 -92.8(8) . . . . ?
C18 Si3 C12 C10 -103.3(5) . . . . ?
C21 Si3 C12 C10 19.4(4) . . . . ?
C24 Si3 C12 C10 143.2(4) . . . . ?
C1AA Si3 C12 Ti1 -8.5(8) . . . . ?
C18 Si3 C12 Ti1 -19.0(4) . . . . ?
C21 Si3 C12 Ti1 103.7(2) . . . . ?
C24 Si3 C12 Ti1 -132.5(2) . . . . ?
C10 C12 C13 C14 2.4(5) . . . . ?
Si3 C12 C13 C14 -173.9(3) . . . . ?
Ti1 C12 C13 C14 -65.7(3) . . . . ?
C10 C12 C13 C15 -174.7(5) . . . . ?
Si3 C12 C13 C15 9.0(8) . . . . ?
Ti1 C12 C13 C15 117.3(6) . . . . ?
C10 C12 C13 Ti1 68.1(3) . . . . ?
Si3 C12 C13 Ti1 -108.2(4) . . . . ?
C10 C12 C13 Ti2 80.6(4) . . . . ?
Si3 C12 C13 Ti2 -95.7(4) . . . . ?
Ti1 C12 C13 Ti2 12.5(3) . . . . ?
C10 C11 C14 C13 -3.7(4) . . . . ?
Ti1 C11 C14 C13 60.1(3) . . . . ?
C10 C11 C14 C17 169.9(5) . . . . ?
Ti1 C11 C14 C17 -126.2(6) . . . . ?
C10 C11 C14 Ti2 -90.5(4) . . . . ?
Ti1 C11 C14 Ti2 -26.7(3) . . . . ?
C10 C11 C14 Ti1 -63.9(3) . . . . ?
C12 C13 C14 C11 0.8(5) . . . . ?
C15 C13 C14 C11 178.9(3) . . . . ?
Ti1 C13 C14 C11 -59.6(3) . . . . ?
Ti2 C13 C14 C11 -122.9(3) . . . . ?
C12 C13 C14 C17 -175.1(3) . . . . ?
C15 C13 C14 C17 3.0(5) . . . . ?
Ti1 C13 C14 C17 124.5(3) . . . . ?
Ti2 C13 C14 C17 61.2(3) . . . . ?
C12 C13 C14 Ti2 123.7(3) . . . . ?
C15 C13 C14 Ti2 -58.2(3) . . . . ?
Ti1 C13 C14 Ti2 63.29(8) . . . . ?
C12 C13 C14 Ti1 60.4(3) . . . . ?
C15 C13 C14 Ti1 -121.5(3) . . . . ?
Ti2 C13 C14 Ti1 -63.29(8) . . . . ?
C12 C13 C15 C16 171.5(5) . . . . ?
C14 C13 C15 C16 -5.7(5) . . . . ?
Ti1 C13 C15 C16 -90.9(4) . . . . ?
Ti2 C13 C15 C16 -63.5(3) . . . . ?
C12 C13 C15 Ti2 -125.0(6) . . . . ?
C14 C13 C15 Ti2 57.9(3) . . . . ?
Ti1 C13 C15 Ti2 -27.3(2) . . . . ?
C13 C15 C16 C17 6.5(5) . . . . ?
Ti2 C15 C16 C17 -62.7(3) . . . . ?
C13 C15 C16 Ti2 69.2(3) . . . . ?
C15 C16 C17 C14 -4.4(4) . . . . ?
Ti2 C16 C17 C14 -70.7(3) . . . . ?
C15 C16 C17 Si4 -152.5(3) . . . . ?
Ti2 C16 C17 Si4 141.3(3) . . . . ?
C15 C16 C17 Ti2 66.3(3) . . . . ?
C11 C14 C17 C16 -172.7(5) . . . . ?
C13 C14 C17 C16 0.8(4) . . . . ?
Ti2 C14 C17 C16 68.4(3) . . . . ?
Ti1 C14 C17 C16 80.5(4) . . . . ?
C11 C14 C17 Si4 -30.2(8) . . . . ?
C13 C14 C17 Si4 143.2(3) . . . . ?
Ti2 C14 C17 Si4 -149.1(3) . . . . ?
Ti1 C14 C17 Si4 -137.1(3) . . . . ?
C11 C14 C17 Ti2 118.9(6) . . . . ?
C13 C14 C17 Ti2 -67.7(3) . . . . ?
Ti1 C14 C17 Ti2 12.0(3) . . . . ?
C39 Si4 C17 C16 -51.9(4) . . . . ?
C35B Si4 C17 C16 179.0(3) . . . . ?
C35A Si4 C17 C16 179.0(3) . . . . ?
C42 Si4 C17 C16 61.5(4) . . . . ?
C39 Si4 C17 C14 169.7(4) . . . . ?
C35B Si4 C17 C14 40.6(4) . . . . ?
C35A Si4 C17 C14 40.6(4) . . . . ?
C42 Si4 C17 C14 -76.9(4) . . . . ?
C39 Si4 C17 Ti2 45.4(4) . . . . ?
C35B Si4 C17 Ti2 -83.7(4) . . . . ?
C35A Si4 C17 Ti2 -83.7(4) . . . . ?
C42 Si4 C17 Ti2 158.8(3) . . . . ?
C12 Si3 C21 C22 71.3(3) . . . . ?
C1AA Si3 C21 C22 -173.7(6) . . . . ?
C18 Si3 C21 C22 -175.4(4) . . . . ?
C24 Si3 C21 C22 -49.0(4) . . . . ?
C12 Si3 C21 C20 -161.7(3) . . . . ?
C1AA Si3 C21 C20 -46.7(6) . . . . ?
C18 Si3 C21 C20 -48.4(5) . . . . ?
C24 Si3 C21 C20 78.0(4) . . . . ?
C12 Si3 C24 C23 -45.8(4) . . . . ?
C1AA Si3 C24 C23 -166.5(10) . . . . ?
C18 Si3 C24 C23 -155.1(5) . . . . ?
C21 Si3 C24 C23 74.2(4) . . . . ?
C12 Si3 C24 C25 -173.6(3) . . . . ?
C1AA Si3 C24 C25 65.7(10) . . . . ?
C18 Si3 C24 C25 77.1(5) . . . . ?
C21 Si3 C24 C25 -53.6(4) . . . . ?
C9 Si2 C27 C26 42.8(4) . . . . ?
C33 Si2 C27 C26 162.8(3) . . . . ?
C29 Si2 C27 C26 -72.6(4) . . . . ?
C9 Si2 C27 C28 167.0(3) . . . . ?
C33 Si2 C27 C28 -73.0(4) . . . . ?
C29 Si2 C27 C28 51.6(4) . . . . ?
C9 Si2 C33 C34 -73.6(3) . . . . ?
C27 Si2 C33 C34 165.3(3) . . . . ?
C29 Si2 C33 C34 42.1(4) . . . . ?
C9 Si2 C33 C32 158.4(3) . . . . ?
C27 Si2 C33 C32 37.4(4) . . . . ?
C29 Si2 C33 C32 -85.8(4) . . . . ?
C17 Si4 C39 C38 -58.8(4) . . . . ?
C35B Si4 C39 C38 68.8(4) . . . . ?
C35A Si4 C39 C38 68.8(4) . . . . ?
C42 Si4 C39 C38 -171.7(3) . . . . ?
C17 Si4 C39 C40 171.9(3) . . . . ?
C35B Si4 C39 C40 -60.5(4) . . . . ?
C35A Si4 C39 C40 -60.5(4) . . . . ?
C42 Si4 C39 C40 58.9(4) . . . . ?
C48 Si1 C45 C44 -56.2(4) . . . . ?
C7 Si1 C45 C44 68.1(3) . . . . ?
C51 Si1 C45 C44 180.0(3) . . . . ?
C48 Si1 C45 C46 72.5(4) . . . . ?
C7 Si1 C45 C46 -163.2(3) . . . . ?
C51 Si1 C45 C46 -51.3(4) . . . . ?
C7 Si1 C48 C49 -164.1(3) . . . . ?
C45 Si1 C48 C49 -42.2(4) . . . . ?
C51 Si1 C48 C49 82.1(4) . . . . ?
C7 Si1 C48 C47 69.2(4) . . . . ?
C45 Si1 C48 C47 -168.8(3) . . . . ?
C51 Si1 C48 C47 -44.5(4) . . . . ?
C48 Si1 C51 C50 -179.2(3) . . . . ?
C7 Si1 C51 C50 61.0(4) . . . . ?
C45 Si1 C51 C50 -54.2(4) . . . . ?
C48 Si1 C51 C52 -50.9(4) . . . . ?
C7 Si1 C51 C52 -170.6(4) . . . . ?
C45 Si1 C51 C52 74.1(4) . . . . ?
C54 N1 C53 C56 -0.9(6) . . . . ?
Ti2 N1 C53 C56 172.7(3) . . . . ?
C53 N1 C54 C55 1.2(7) . . . . ?
Ti2 N1 C54 C55 -172.9(4) . . . . ?
N1 C54 C55 C57 -0.3(8) . . . . ?
N1 C53 C56 C57 -0.3(8) . . . . ?
C53 C56 C57 C55 1.3(8) . . . . ?
C54 C55 C57 C56 -1.0(8) . . . . ?
Ti1 C1 C18 C19 171.2(5) . . . . ?
Ti1 C1 C18 Si3 -59.2(7) . . . . ?
C12 Si3 C18 C1 46.1(6) . . . . ?
C21 Si3 C18 C1 -70.7(6) . . . . ?
C24 Si3 C18 C1 159.9(5) . . . . ?
C12 Si3 C18 C19 170.1(6) . . . . ?
C21 Si3 C18 C19 53.4(7) . . . . ?
C24 Si3 C18 C19 -76.1(8) . . . . ?
C17 Si4 C35A C37A -75.6(6) . . . . ?
C39 Si4 C35A C37A 157.8(6) . . . . ?
C42 Si4 C35A C37A 39.8(6) . . . . ?
C17 Si4 C35A C36A 148.5(6) . . . . ?
C39 Si4 C35A C36A 22.0(7) . . . . ?
C42 Si4 C35A C36A -96.0(7) . . . . ?
Ti1 C1 C1AA C0AA 78.7(12) . . . . ?
Ti1 C1 C1AA Si3 -36.7(17) . . . . ?
C12 Si3 C1AA C1 24.9(15) . . . . ?
C21 Si3 C1AA C1 -89.7(14) . . . . ?
C24 Si3 C1AA C1 145.5(10) . . . . ?
C12 Si3 C1AA C0AA -88.9(11) . . . . ?
C21 Si3 C1AA C0AA 156.5(11) . . . . ?
C24 Si3 C1AA C0AA 31.7(15) . . . . ?
C17 Si4 C35B C36B 102.9(5) . . . . ?
C39 Si4 C35B C36B -23.6(5) . . . . ?
C42 Si4 C35B C36B -141.6(5) . . . . ?
C17 Si4 C35B C37B -136.7(4) . . . . ?
C39 Si4 C35B C37B 96.8(5) . . . . ?
C42 Si4 C35B C37B -21.2(5) . . . . ?
C1S C2S C3S C4S 171.0(14) . . . . ?
C2S C3S C4S C5S -177.7(18) . . . . ?

_refine_diff_density_max         0.523
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.067


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: mixture n-C6H14/n-C5H12'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_10
_database_code_depnum_ccdc_archive 'CCDC 1850108'
_audit_update_record             
;
2018-09-12 deposited with the CCDC.
2018-09-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        10
_chemical_name_common            10
_chemical_melting_point          ?
_chemical_formula_moiety         'C81 H121 B N2 Si4 Ti2 . 0.569C7H16 .0.431C7H8'
_chemical_formula_sum            'C90 H137.75 B N2 Si4 Ti2'
_chemical_formula_weight         1466.73

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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/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                   21.4972(3)
_cell_length_b                   13.1075(2)
_cell_length_c                   30.6056(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.6200(10)
_cell_angle_gamma                90
_cell_volume                     8582.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    11113
_cell_measurement_theta_min      3.9550
_cell_measurement_theta_max      71.0970

_exptl_crystal_description       block
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_F_000             3187
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.435
_shelx_estimated_absorpt_T_min   0.529
_shelx_estimated_absorpt_T_max   0.793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91886
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.877
_oxdiff_exptl_absorpt_empirical_full_max 1.133
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_reflns_number            28273
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.393
_diffrn_reflns_theta_max         71.440
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             16184
_reflns_number_gt                13455
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_structure_solution    
'SHELXT (Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8.)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0885P)²+4.6982P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16184
_refine_ls_number_parameters     990
_refine_ls_number_restraints     1168
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.1616
_refine_ls_wR_factor_gt          0.1486
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.000
_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_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 0.28140(2) 0.56579(3) 0.56294(2) 0.03241(11) Uani 1 1 d . . . . .
Ti2 Ti 0.26375(2) 0.67955(3) 0.62805(2) 0.03169(11) Uani 1 1 d . . . . .
Si1 Si 0.28351(3) 0.29705(5) 0.60220(2) 0.04071(16) Uani 1 1 d . . . . .
Si2 Si 0.38762(3) 0.72003(6) 0.49111(2) 0.03846(16) Uani 1 1 d . . . . .
Si3 Si 0.10589(3) 0.82867(8) 0.57171(3) 0.0590(2) Uani 1 1 d D . . . .
Si4 Si 0.44360(3) 0.73930(5) 0.67786(2) 0.03734(15) Uani 1 1 d . . . . .
N1 N 0.18360(10) 0.75022(17) 0.70655(7) 0.0413(5) Uani 1 1 d . . . . .
N2 N 0.14327(11) 0.61101(18) 0.68239(8) 0.0469(5) Uani 1 1 d . . . . .
C1 C 0.18977(12) 0.67817(19) 0.67565(8) 0.0389(5) Uani 1 1 d . . . . .
C2 C 0.13345(16) 0.5125(2) 0.66123(11) 0.0601(8) Uani 1 1 d . . . . .
H2A H 0.159167 0.507582 0.636579 0.090 Uiso 1 1 calc R U . . .
H2B H 0.089265 0.505069 0.650356 0.090 Uiso 1 1 calc R U . . .
H2C H 0.145286 0.458183 0.682448 0.090 Uiso 1 1 calc R U . . .
C3 C 0.22520(16) 0.8366(2) 0.71557(10) 0.0546(7) Uani 1 1 d . . . . .
H3A H 0.260469 0.831269 0.697692 0.082 Uiso 1 1 calc R U . . .
H3B H 0.240839 0.836864 0.746741 0.082 Uiso 1 1 calc R U . . .
H3C H 0.202352 0.900090 0.708357 0.082 Uiso 1 1 calc R U . . .
C4 C 0.0531(2) 0.5838(4) 0.72849(16) 0.1062(19) Uani 1 1 d . . . . .
H4A H 0.036264 0.616572 0.753590 0.159 Uiso 1 1 calc R U . . .
H4B H 0.065783 0.513806 0.736350 0.159 Uiso 1 1 calc R U . . .
H4C H 0.020906 0.582427 0.703492 0.159 Uiso 1 1 calc R U . . .
C5 C 0.11528(18) 0.8007(3) 0.76623(12) 0.0729(10) Uani 1 1 d . . . . .
H5A H 0.079265 0.771941 0.779247 0.109 Uiso 1 1 calc R U . . .
H5B H 0.104029 0.867329 0.753281 0.109 Uiso 1 1 calc R U . . .
H5C H 0.150246 0.808732 0.789028 0.109 Uiso 1 1 calc R U . . .
C6 C 0.10880(15) 0.6428(3) 0.71625(10) 0.0595(8) Uani 1 1 d . . . . .
C7 C 0.13402(14) 0.7306(3) 0.73139(10) 0.0531(7) Uani 1 1 d . . . . .
C9 C 0.2105(2) 0.3891(3) 0.53126(13) 0.0684(9) Uani 1 1 d . . . . .
C10 C 0.14743(15) 0.3002(3) 0.58394(13) 0.0661(9) Uani 1 1 d . . . . .
H10A H 0.146732 0.242939 0.604454 0.099 Uiso 1 1 calc R U . . .
H10B H 0.143201 0.364455 0.599774 0.099 Uiso 1 1 calc R U . . .
H10C H 0.112694 0.293429 0.560877 0.099 Uiso 1 1 calc R U . . .
C11 C 0.20945(14) 0.3000(2) 0.56314(11) 0.0509(7) Uani 1 1 d . . . . .
H11 H 0.209670 0.236529 0.545062 0.061 Uiso 1 1 calc R U . . .
C12 C 0.3257(2) 0.2713(3) 0.69380(13) 0.0757(11) Uani 1 1 d . . . . .
H12A H 0.340665 0.341705 0.692554 0.114 Uiso 1 1 calc R U . . .
H12B H 0.313065 0.257276 0.723129 0.114 Uiso 1 1 calc R U . . .
H12C H 0.359182 0.224301 0.687630 0.114 Uiso 1 1 calc R U . . .
C13 C 0.26926(14) 0.2563(2) 0.65938(10) 0.0507(6) Uani 1 1 d . . . . .
H13 H 0.234989 0.300731 0.668538 0.061 Uiso 1 1 calc R U . . .
C14 C 0.24619(18) 0.1454(3) 0.66171(13) 0.0689(9) Uani 1 1 d . . . . .
H14A H 0.210239 0.135188 0.639881 0.103 Uiso 1 1 calc R U . . .
H14B H 0.279891 0.098721 0.655612 0.103 Uiso 1 1 calc R U . . .
H14C H 0.233773 0.131696 0.691111 0.103 Uiso 1 1 calc R U . . .
C15 C 0.3149(3) 0.1062(3) 0.56225(18) 0.0945(14) Uani 1 1 d . . . . .
H15A H 0.273564 0.112825 0.545972 0.142 Uiso 1 1 calc R U . . .
H15B H 0.343435 0.072468 0.543709 0.142 Uiso 1 1 calc R U . . .
H15C H 0.311632 0.065362 0.588751 0.142 Uiso 1 1 calc R U . . .
C16 C 0.34013(17) 0.2116(2) 0.57518(14) 0.0668(9) Uani 1 1 d . . . . .
H16 H 0.346781 0.246122 0.546865 0.080 Uiso 1 1 calc R U . . .
C17 C 0.40553(17) 0.2068(3) 0.60106(18) 0.0848(13) Uani 1 1 d . . . . .
H17A H 0.419885 0.276074 0.608685 0.127 Uiso 1 1 calc R U . . .
H17B H 0.403175 0.167055 0.627974 0.127 Uiso 1 1 calc R U . . .
H17C H 0.434978 0.174160 0.582932 0.127 Uiso 1 1 calc R U . . .
C18 C 0.37872(17) 0.5150(3) 0.45451(11) 0.0618(8) Uani 1 1 d . . . . .
H18A H 0.347742 0.502368 0.475339 0.093 Uiso 1 1 calc R U . . .
H18B H 0.357493 0.538849 0.426578 0.093 Uiso 1 1 calc R U . . .
H18C H 0.401311 0.451714 0.449676 0.093 Uiso 1 1 calc R U . . .
C19 C 0.42460(14) 0.5958(2) 0.47302(10) 0.0518(7) Uani 1 1 d . . . . .
H19 H 0.448030 0.565720 0.499807 0.062 Uiso 1 1 calc R U . . .
C20 C 0.47278(17) 0.6142(3) 0.43961(12) 0.0704(10) Uani 1 1 d . . . . .
H20A H 0.502817 0.666195 0.451055 0.106 Uiso 1 1 calc R U . . .
H20B H 0.494953 0.550426 0.434840 0.106 Uiso 1 1 calc R U . . .
H20C H 0.451135 0.637561 0.411742 0.106 Uiso 1 1 calc R U . . .
C21 C 0.51365(16) 0.7734(4) 0.52814(15) 0.0854(13) Uani 1 1 d . . . . .
H21A H 0.522101 0.700022 0.527449 0.128 Uiso 1 1 calc R U . . .
H21B H 0.525289 0.805013 0.501073 0.128 Uiso 1 1 calc R U . . .
H21C H 0.538173 0.804115 0.553465 0.128 Uiso 1 1 calc R U . . .
C22 C 0.44402(13) 0.7909(2) 0.53191(9) 0.0463(6) Uani 1 1 d . . . . .
H22 H 0.436036 0.764671 0.561533 0.056 Uiso 1 1 calc R U . . .
C23 C 0.43138(17) 0.9063(2) 0.53296(11) 0.0606(8) Uani 1 1 d . . . . .
H23A H 0.386831 0.918106 0.535377 0.091 Uiso 1 1 calc R U . . .
H23B H 0.456061 0.936677 0.558278 0.091 Uiso 1 1 calc R U . . .
H23C H 0.443176 0.937575 0.505886 0.091 Uiso 1 1 calc R U . . .
C24 C 0.40892(19) 0.8528(3) 0.41698(12) 0.0753(11) Uani 1 1 d . . . . .
H24A H 0.442608 0.805197 0.411892 0.113 Uiso 1 1 calc R U . . .
H24B H 0.390048 0.879184 0.388776 0.113 Uiso 1 1 calc R U . . .
H24C H 0.425978 0.909626 0.435218 0.113 Uiso 1 1 calc R U . . .
C25 C 0.35889(14) 0.7970(2) 0.44060(10) 0.0522(7) Uani 1 1 d . . . . .
H25 H 0.339731 0.746209 0.418917 0.063 Uiso 1 1 calc R U . . .
C26 C 0.30566(17) 0.8721(3) 0.44866(12) 0.0704(10) Uani 1 1 d . . . . .
H26A H 0.273828 0.836427 0.463706 0.106 Uiso 1 1 calc R U . . .
H26B H 0.322685 0.928879 0.466910 0.106 Uiso 1 1 calc R U . . .
H26C H 0.286755 0.898437 0.420469 0.106 Uiso 1 1 calc R U . . .
C27 C 0.50736(15) 0.5489(2) 0.66758(12) 0.0615(8) Uani 1 1 d . . . . .
H27A H 0.465545 0.523099 0.657705 0.092 Uiso 1 1 calc R U . . .
H27B H 0.538492 0.512920 0.652000 0.092 Uiso 1 1 calc R U . . .
H27C H 0.516098 0.537476 0.699229 0.092 Uiso 1 1 calc R U . . .
C28 C 0.51037(13) 0.6634(2) 0.65789(12) 0.0538(7) Uani 1 1 d . . . . .
H28 H 0.506001 0.670009 0.625184 0.065 Uiso 1 1 calc R U . . .
C29 C 0.57588(17) 0.7023(4) 0.6735(2) 0.1037(18) Uani 1 1 d . . . . .
H29A H 0.578362 0.775558 0.667464 0.156 Uiso 1 1 calc R U . . .
H29B H 0.584428 0.690453 0.705132 0.156 Uiso 1 1 calc R U . . .
H29C H 0.606822 0.665896 0.657903 0.156 Uiso 1 1 calc R U . . .
C30 C 0.50345(14) 0.9327(2) 0.65450(11) 0.0554(7) Uani 1 1 d . . . . .
H30A H 0.534303 0.890503 0.641338 0.083 Uiso 1 1 calc R U . . .
H30B H 0.496260 0.995583 0.637420 0.083 Uiso 1 1 calc R U . . .
H30C H 0.519133 0.949804 0.684755 0.083 Uiso 1 1 calc R U . . .
C31 C 0.44143(11) 0.8732(2) 0.65445(9) 0.0411(5) Uani 1 1 d . . . . .
H31 H 0.425370 0.865587 0.622836 0.049 Uiso 1 1 calc R U . . .
C32 C 0.39266(13) 0.9386(2) 0.67501(10) 0.0480(6) Uani 1 1 d . . . . .
H32A H 0.353475 0.900338 0.674869 0.072 Uiso 1 1 calc R U . . .
H32B H 0.408135 0.955705 0.705312 0.072 Uiso 1 1 calc R U . . .
H32C H 0.385262 1.001483 0.657977 0.072 Uiso 1 1 calc R U . . .
C33 C 0.49517(19) 0.8217(3) 0.76155(12) 0.0686(10) Uani 1 1 d . . . . .
H33A H 0.490271 0.887829 0.746635 0.103 Uiso 1 1 calc R U . . .
H33B H 0.488727 0.830151 0.792602 0.103 Uiso 1 1 calc R U . . .
H33C H 0.537365 0.795451 0.759106 0.103 Uiso 1 1 calc R U . . .
C34 C 0.44656(15) 0.7458(2) 0.73997(9) 0.0497(6) Uani 1 1 d . . . . .
H34 H 0.404824 0.772107 0.746551 0.060 Uiso 1 1 calc R U . . .
C35 C 0.45504(18) 0.6429(3) 0.76379(11) 0.0643(9) Uani 1 1 d . . . . .
H35A H 0.424435 0.593946 0.750406 0.096 Uiso 1 1 calc R U . . .
H35B H 0.497373 0.617257 0.761340 0.096 Uiso 1 1 calc R U . . .
H35C H 0.448734 0.651957 0.794837 0.096 Uiso 1 1 calc R U . . .
C36 C 0.0621(2) 0.6240(5) 0.56504(17) 0.1035(16) Uani 1 1 d . . . . .
H36A H 0.105399 0.608210 0.575869 0.155 Uiso 1 1 calc R U . . .
H36B H 0.036678 0.628462 0.589887 0.155 Uiso 1 1 calc R U . . .
H36C H 0.045532 0.569962 0.545019 0.155 Uiso 1 1 calc R U . . .
C37 C 0.05984(16) 0.7235(4) 0.54120(13) 0.0819(12) Uani 1 1 d . . . . .
H37 H 0.081784 0.710772 0.514382 0.098 Uiso 1 1 calc R U . . .
C38 C -0.0079(2) 0.7500(6) 0.52385(19) 0.141(3) Uani 1 1 d . . . . .
H38A H -0.008552 0.815408 0.508303 0.211 Uiso 1 1 calc R U . . .
H38B H -0.024674 0.696470 0.503662 0.211 Uiso 1 1 calc R U . . .
H38C H -0.033528 0.754971 0.548530 0.211 Uiso 1 1 calc R U . . .
C42 C 0.1034(3) 0.9349(4) 0.5312(2) 0.1133(16) Uani 1 1 d D . . . .
H42A H 0.061234 0.944371 0.514818 0.136 Uiso 0.330(8) 1 calc R U P A 2
H42 H 0.061060 0.966873 0.530235 0.136 Uiso 0.670(8) 1 calc R U P A 1
C69 C 0.29860(11) 0.81822(17) 0.58820(8) 0.0333(5) Uani 1 1 d . . . . .
H69 H 0.338372 0.842666 0.599924 0.040 Uiso 1 1 calc R U . . .
C70 C 0.24005(11) 0.84678(18) 0.60162(8) 0.0361(5) Uani 1 1 d . . . . .
H70 H 0.234455 0.899652 0.622099 0.043 Uiso 1 1 calc R U . . .
C71 C 0.31479(11) 0.69078(18) 0.51828(8) 0.0346(5) Uani 1 1 d . . . . .
C72 C 0.36927(11) 0.66594(18) 0.65896(8) 0.0352(5) Uani 1 1 d . . . . .
C73 C 0.32126(11) 0.50895(18) 0.63580(8) 0.0353(5) Uani 1 1 d . . . . .
C74 C 0.38848(11) 0.55664(18) 0.58486(8) 0.0342(5) Uani 1 1 d . . . . .
H74 H 0.415757 0.594952 0.568545 0.041 Uiso 1 1 calc R U . . .
C75 C 0.19021(11) 0.78672(19) 0.58074(8) 0.0367(5) Uani 1 1 d . . . . .
C76 C 0.26272(12) 0.6402(2) 0.49446(8) 0.0384(5) Uani 1 1 d . . . . .
H76 H 0.265406 0.602593 0.468173 0.046 Uiso 1 1 calc R U . . .
C77 C 0.32034(11) 0.42749(18) 0.60391(8) 0.0378(5) Uani 1 1 d . . . . .
C78 C 0.28649(10) 0.74510(18) 0.55341(7) 0.0321(4) Uani 1 1 d . . . . .
C79 C 0.32962(12) 0.6278(2) 0.69035(8) 0.0396(5) Uani 1 1 d . . . . .
H79 H 0.325393 0.659485 0.717812 0.047 Uiso 1 1 calc R U . . .
C80 C 0.29797(12) 0.5391(2) 0.67619(8) 0.0399(5) Uani 1 1 d . . . . .
H80 H 0.266781 0.504975 0.690622 0.048 Uiso 1 1 calc R U . . .
C81 C 0.22024(10) 0.72452(18) 0.54986(8) 0.0333(5) Uani 1 1 d . . . . .
C82 C 0.36588(11) 0.45801(18) 0.57501(8) 0.0369(5) Uani 1 1 d . . . . .
H82 H 0.378999 0.416609 0.552146 0.044 Uiso 1 1 calc R U . . .
C83 C 0.20752(11) 0.65301(19) 0.51465(8) 0.0376(5) Uani 1 1 d . . . . .
H83 H 0.168685 0.620265 0.506495 0.045 Uiso 1 1 calc R U . . .
C84 C 0.36273(10) 0.58895(18) 0.62417(8) 0.0334(5) Uani 1 1 d . . . . .
C39A C 0.0815(5) 0.9200(11) 0.6159(4) 0.079(4) Uani 0.348(7) 1 d D . P B 1
H39A H 0.120178 0.948451 0.632321 0.095 Uiso 0.348(7) 1 calc R U P B 1
C40A C 0.0374(7) 1.0095(12) 0.6014(4) 0.108(6) Uani 0.348(7) 1 d . . P B 1
H40A H 0.041914 1.026644 0.570744 0.161 Uiso 0.348(7) 1 calc R U P B 1
H40B H 0.048332 1.069015 0.620019 0.161 Uiso 0.348(7) 1 calc R U P B 1
H40C H -0.005883 0.989593 0.604416 0.161 Uiso 0.348(7) 1 calc R U P B 1
C41A C 0.0493(6) 0.8480(14) 0.6470(5) 0.115(6) Uani 0.348(7) 1 d D . P B 1
H41A H 0.075163 0.787070 0.653121 0.173 Uiso 0.348(7) 1 calc R U P B 1
H41B H 0.008210 0.827745 0.633014 0.173 Uiso 0.348(7) 1 calc R U P B 1
H41C H 0.044195 0.883573 0.674601 0.173 Uiso 0.348(7) 1 calc R U P B 1
C43B C 0.1503(6) 1.0168(10) 0.5410(6) 0.152(5) Uani 0.670(8) 1 d D . P A 1
H43A H 0.161816 1.020226 0.572726 0.228 Uiso 0.670(8) 1 calc R U P A 1
H43B H 0.132522 1.082312 0.530613 0.228 Uiso 0.670(8) 1 calc R U P A 1
H43C H 0.187572 1.001992 0.526031 0.228 Uiso 0.670(8) 1 calc R U P A 1
C44B C 0.1127(4) 0.8989(6) 0.4845(2) 0.0983(19) Uani 0.670(8) 1 d D . P A 1
H44A H 0.107249 0.956851 0.464235 0.147 Uiso 0.670(8) 1 calc R U P A 1
H44B H 0.081772 0.846125 0.475453 0.147 Uiso 0.670(8) 1 calc R U P A 1
H44C H 0.154844 0.870903 0.484012 0.147 Uiso 0.670(8) 1 calc R U P A 1
C39B C 0.0735(2) 0.8453(6) 0.6282(2) 0.0648(16) Uani 0.652(7) 1 d D . P B 2
H39B H 0.090919 0.787852 0.647166 0.078 Uiso 0.652(7) 1 calc R U P B 2
C40B C 0.0024(3) 0.8382(9) 0.6268(2) 0.110(3) Uani 0.652(7) 1 d . . P B 2
H40D H -0.010721 0.857489 0.655475 0.165 Uiso 0.652(7) 1 calc R U P B 2
H40E H -0.010957 0.768016 0.619881 0.165 Uiso 0.652(7) 1 calc R U P B 2
H40F H -0.016856 0.884408 0.604231 0.165 Uiso 0.652(7) 1 calc R U P B 2
C41B C 0.0964(3) 0.9425(6) 0.6505(2) 0.085(2) Uani 0.652(7) 1 d . . P B 2
H41D H 0.081701 0.945920 0.679815 0.127 Uiso 0.652(7) 1 calc R U P B 2
H41E H 0.080244 1.001103 0.633083 0.127 Uiso 0.652(7) 1 calc R U P B 2
H41F H 0.142218 0.943705 0.653257 0.127 Uiso 0.652(7) 1 calc R U P B 2
C43A C 0.1253(15) 1.026(2) 0.5576(13) 0.152(5) Uani 0.330(8) 1 d D . P A 2
H43D H 0.090698 1.074664 0.558449 0.228 Uiso 0.330(8) 1 calc R U P A 2
H43E H 0.159670 1.058960 0.544104 0.228 Uiso 0.330(8) 1 calc R U P A 2
H43F H 0.139893 1.005048 0.587575 0.228 Uiso 0.330(8) 1 calc R U P A 2
C44A C 0.1559(6) 0.9433(13) 0.5025(5) 0.0983(19) Uani 0.330(8) 1 d D . P A 2
H44D H 0.155399 1.011301 0.489163 0.147 Uiso 0.330(8) 1 calc R U P A 2
H44E H 0.150699 0.891476 0.479361 0.147 Uiso 0.330(8) 1 calc R U P A 2
H44F H 0.195830 0.932665 0.520250 0.147 Uiso 0.330(8) 1 calc R U P A 2
C1S C 0.0289(8) 0.6337(13) 0.9011(6) 0.202(8) Uani 0.569(4) 1 d D . P C 2
H1SA H -0.010403 0.668888 0.891869 0.303 Uiso 0.569(4) 1 calc R U P C 2
H1SB H 0.019933 0.565753 0.912217 0.303 Uiso 0.569(4) 1 calc R U P C 2
H1SC H 0.052672 0.673126 0.924258 0.303 Uiso 0.569(4) 1 calc R U P C 2
C2S C 0.0653(5) 0.6239(9) 0.8639(4) 0.130(4) Uani 0.569(4) 1 d D . P C 2
H2SA H 0.071788 0.693468 0.852557 0.157 Uiso 0.569(4) 1 calc R U P C 2
H2SB H 0.039248 0.586747 0.840590 0.157 Uiso 0.569(4) 1 calc R U P C 2
C3S C 0.1283(5) 0.5722(8) 0.8693(3) 0.097(2) Uani 0.569(4) 1 d D . P C 2
H3SA H 0.155189 0.610070 0.891904 0.117 Uiso 0.569(4) 1 calc R U P C 2
H3SB H 0.122421 0.502739 0.880983 0.117 Uiso 0.569(4) 1 calc R U P C 2
C4S C 0.1617(5) 0.5630(8) 0.8307(3) 0.111(3) Uani 0.569(4) 1 d D . P C 2
H4SA H 0.171440 0.632644 0.820888 0.133 Uiso 0.569(4) 1 calc R U P C 2
H4SB H 0.133184 0.531544 0.807144 0.133 Uiso 0.569(4) 1 calc R U P C 2
C5S C 0.2196(5) 0.5044(7) 0.8351(2) 0.087(2) Uani 0.569(4) 1 d D . P C 2
H5SA H 0.209890 0.434791 0.845011 0.105 Uiso 0.569(4) 1 calc R U P C 2
H5SB H 0.248185 0.535984 0.858618 0.105 Uiso 0.569(4) 1 calc R U P C 2
C6S C 0.2551(5) 0.4948(10) 0.7933(3) 0.127(4) Uani 0.569(4) 1 d D . P C 2
H6SA H 0.227619 0.460517 0.769880 0.152 Uiso 0.569(4) 1 calc R U P C 2
H6SB H 0.264387 0.564001 0.782693 0.152 Uiso 0.569(4) 1 calc R U P C 2
C7S C 0.3154(5) 0.4358(12) 0.8010(5) 0.147(5) Uani 0.569(4) 1 d D . P C 2
H7SA H 0.335472 0.432318 0.773679 0.220 Uiso 0.569(4) 1 calc R U P C 2
H7SB H 0.343282 0.470128 0.823634 0.220 Uiso 0.569(4) 1 calc R U P C 2
H7SC H 0.306489 0.366576 0.810812 0.220 Uiso 0.569(4) 1 calc R U P C 2
C8S C 0.1965(4) 0.5126(10) 0.8298(4) 0.137(9) Uiso 0.431(4) 1 d G . P C 1
C13S C 0.2158(6) 0.4149(8) 0.8198(5) 0.188(9) Uiso 0.431(4) 1 d G . P C 1
H13S H 0.190226 0.357837 0.824804 0.225 Uiso 0.431(4) 1 calc R U P C 1
C12S C 0.2725(6) 0.4007(6) 0.8024(4) 0.147(6) Uiso 0.431(4) 1 d G . P C 1
H12S H 0.285700 0.333926 0.795499 0.176 Uiso 0.431(4) 1 calc R U P C 1
C11S C 0.3100(4) 0.4842(7) 0.7950(3) 0.092(4) Uiso 0.431(4) 1 d G . P C 1
H11S H 0.348723 0.474522 0.783126 0.111 Uiso 0.431(4) 1 calc R U P C 1
C10S C 0.2907(4) 0.5820(6) 0.8051(3) 0.093(3) Uiso 0.431(4) 1 d G . P C 1
H10S H 0.316272 0.639030 0.800058 0.111 Uiso 0.431(4) 1 calc R U P C 1
C9S C 0.2340(4) 0.5962(7) 0.8225(3) 0.099(3) Uiso 0.431(4) 1 d G . P C 1
H9S H 0.220799 0.662944 0.829362 0.119 Uiso 0.431(4) 1 calc R U P C 1
C14S C 0.1372(13) 0.521(2) 0.8550(9) 0.200(12) Uiso 0.431(4) 1 d . . P C 1
H14D H 0.128141 0.592854 0.860263 0.300 Uiso 0.431(4) 1 calc R U P C 1
H14E H 0.101602 0.489748 0.837458 0.300 Uiso 0.431(4) 1 calc R U P C 1
H14F H 0.144537 0.485146 0.883184 0.300 Uiso 0.431(4) 1 calc R U P C 1
C45 C 0.12049(14) 0.0176(3) 0.87180(12) 0.0587(8) Uani 1 1 d . . . . .
C46 C 0.11999(17) 0.0049(4) 0.91713(14) 0.0792(11) Uani 1 1 d . . . . .
H46 H 0.151306 0.038047 0.936093 0.095 Uiso 1 1 calc R U . . .
C47 C 0.07578(19) -0.0541(4) 0.93568(17) 0.0952(15) Uani 1 1 d . . . . .
H47 H 0.076393 -0.059351 0.966682 0.114 Uiso 1 1 calc R U . . .
C48 C 0.03071(18) -0.1054(4) 0.9085(2) 0.0961(15) Uani 1 1 d . . . . .
H48 H 0.001124 -0.147976 0.920655 0.115 Uiso 1 1 calc R U . . .
C49 C 0.02920(18) -0.0940(3) 0.86377(19) 0.0872(12) Uani 1 1 d . . . . .
H49 H -0.001677 -0.128654 0.844997 0.105 Uiso 1 1 calc R U . . .
C50 C 0.07250(15) -0.0321(3) 0.84591(14) 0.0668(9) Uani 1 1 d . . . . .
H50 H 0.069485 -0.023258 0.814964 0.080 Uiso 1 1 calc R U . . .
C57 C 0.14292(16) 0.1414(3) 0.80534(12) 0.0636(8) Uani 1 1 d . . . . .
C58 C 0.1144(3) 0.2365(5) 0.8064(2) 0.136(3) Uani 1 1 d . . . . .
H58 H 0.116480 0.271566 0.833649 0.163 Uiso 1 1 calc R U . . .
C59 C 0.0838(5) 0.2819(7) 0.7707(3) 0.193(5) Uani 1 1 d . . . . .
H59 H 0.062992 0.344967 0.774081 0.231 Uiso 1 1 calc R U . . .
C60 C 0.0824(3) 0.2398(6) 0.7309(2) 0.126(2) Uani 1 1 d . . . . .
H60 H 0.061970 0.273190 0.705879 0.151 Uiso 1 1 calc R U . . .
C61 C 0.1108(3) 0.1482(6) 0.72690(15) 0.117(2) Uani 1 1 d . . . . .
H61 H 0.110857 0.116858 0.698906 0.140 Uiso 1 1 calc R U . . .
C62 C 0.1398(2) 0.1006(4) 0.76382(13) 0.0881(13) Uani 1 1 d . . . . .
H62 H 0.158581 0.035956 0.760248 0.106 Uiso 1 1 calc R U . . .
C63 C 0.20552(17) 0.1667(3) 0.88508(12) 0.0617(8) Uani 1 1 d . . . . .
C64 C 0.1663(3) 0.2294(4) 0.90808(16) 0.0923(13) Uani 1 1 d . . . . .
H64 H 0.122364 0.219395 0.903459 0.111 Uiso 1 1 calc R U . . .
C65 C 0.1887(4) 0.3039(4) 0.93667(19) 0.1176(19) Uani 1 1 d . . . . .
H65 H 0.160705 0.343901 0.951696 0.141 Uiso 1 1 calc R U . . .
C66 C 0.2524(4) 0.3208(4) 0.94359(19) 0.121(2) Uani 1 1 d . . . . .
H66 H 0.268359 0.375362 0.961786 0.145 Uiso 1 1 calc R U . . .
C67 C 0.2913(3) 0.2596(5) 0.9245(2) 0.119(2) Uani 1 1 d . . . . .
H67 H 0.335184 0.267406 0.931025 0.143 Uiso 1 1 calc R U . . .
C68 C 0.2682(2) 0.1837(4) 0.89471(16) 0.0890(13) Uani 1 1 d . . . . .
H68 H 0.297047 0.142846 0.880826 0.107 Uiso 1 1 calc R U . . .
B1 B 0.17483(16) 0.0828(3) 0.84953(13) 0.0550(8) Uani 1 1 d D . . . .
C51B C 0.2276(6) -0.0056(7) 0.8402(5) 0.0481(15) Uani 0.569(4) 1 d D . P C 1
C52B C 0.2282(3) -0.1075(6) 0.8548(3) 0.0528(15) Uani 0.569(4) 1 d D . P C 1
H52B H 0.196120 -0.130002 0.871763 0.063 Uiso 0.569(4) 1 calc R U P C 1
C53B C 0.2745(3) -0.1764(6) 0.8453(2) 0.0661(16) Uani 0.569(4) 1 d D . P C 1
H53B H 0.272941 -0.245026 0.855170 0.079 Uiso 0.569(4) 1 calc R U P C 1
C54B C 0.3230(3) -0.1451(6) 0.8213(3) 0.0681(18) Uani 0.569(4) 1 d D . P C 1
H54B H 0.355763 -0.190969 0.816223 0.082 Uiso 0.569(4) 1 calc R U P C 1
C55B C 0.3232(4) -0.0472(7) 0.8050(3) 0.0704(18) Uani 0.569(4) 1 d D . P C 1
H55B H 0.354589 -0.025892 0.787238 0.084 Uiso 0.569(4) 1 calc R U P C 1
C56B C 0.2767(4) 0.0197(6) 0.8151(3) 0.0592(16) Uani 0.569(4) 1 d D . P C 1
H56B H 0.278241 0.087500 0.804324 0.071 Uiso 0.569(4) 1 calc R U P C 1
C51A C 0.2322(8) 0.0170(11) 0.8308(7) 0.0481(15) Uani 0.431(4) 1 d D . P C 2
C52A C 0.2463(5) -0.0782(8) 0.8489(4) 0.0528(15) Uani 0.431(4) 1 d D . P C 2
H52A H 0.219816 -0.106700 0.868777 0.063 Uiso 0.431(4) 1 calc R U P C 2
C53A C 0.2992(5) -0.1338(8) 0.8384(3) 0.0661(16) Uani 0.431(4) 1 d D . P C 2
H53A H 0.309353 -0.197995 0.851622 0.079 Uiso 0.431(4) 1 calc R U P C 2
C54A C 0.3352(5) -0.0922(9) 0.8088(3) 0.0681(18) Uani 0.431(4) 1 d D . P C 2
H54A H 0.369917 -0.129519 0.800277 0.082 Uiso 0.431(4) 1 calc R U P C 2
C55A C 0.3225(5) 0.0012(9) 0.7911(4) 0.0704(18) Uani 0.431(4) 1 d D . P C 2
H55A H 0.349518 0.029713 0.771586 0.084 Uiso 0.431(4) 1 calc R U P C 2
C56A C 0.2712(5) 0.0549(8) 0.8012(4) 0.0592(16) Uani 0.431(4) 1 d D . P C 2
H56A H 0.262204 0.119157 0.787749 0.071 Uiso 0.431(4) 1 calc R U P C 2
H H 0.2251(15) 0.588(2) 0.5985(10) 0.050(8) Uiso 1 1 d . . . . .
H9A H 0.2040(19) 0.459(3) 0.5486(13) 0.079(12) Uiso 1 1 d . . . . .
H9B H 0.2521(19) 0.395(3) 0.5178(12) 0.066(10) Uiso 1 1 d . . . . .
H9C H 0.176(2) 0.390(3) 0.5072(14) 0.083(12) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 C71 2.293(2) . ?
Ti1 C82 2.302(2) . ?
Ti1 C76 2.311(2) . ?
Ti1 C77 2.314(2) . ?
Ti1 C74 2.337(2) . ?
Ti1 C83 2.357(2) . ?
Ti1 C78 2.372(2) . ?
Ti1 C73 2.426(2) . ?
Ti1 C84 2.453(2) . ?
Ti1 C81 2.473(2) . ?
Ti1 Ti2 2.5467(6) . ?
Ti1 H 1.73(3) . ?
Ti1 H9A 2.19(4) . ?
Ti2 C1 2.260(2) . ?
Ti2 C69 2.352(2) . ?
Ti2 C79 2.361(2) . ?
Ti2 C70 2.374(2) . ?
Ti2 C72 2.377(2) . ?
Ti2 C80 2.427(3) . ?
Ti2 C84 2.450(2) . ?
Ti2 C75 2.474(2) . ?
Ti2 C78 2.533(2) . ?
Ti2 C81 2.551(2) . ?
Ti2 C73 2.555(2) . ?
Ti2 H 1.67(3) . ?
Si1 C77 1.883(3) . ?
Si1 C13 1.883(3) . ?
Si1 C11 1.895(3) . ?
Si1 C16 1.902(3) . ?
Si2 C71 1.883(2) . ?
Si2 C22 1.896(3) . ?
Si2 C25 1.898(3) . ?
Si2 C19 1.918(3) . ?
Si3 C42 1.861(6) . ?
Si3 C75 1.888(2) . ?
Si3 C37 1.890(4) . ?
Si3 C39A 1.917(10) . ?
Si3 C39B 1.939(6) . ?
Si4 C31 1.894(3) . ?
Si4 C28 1.896(3) . ?
Si4 C34 1.898(3) . ?
Si4 C72 1.906(3) . ?
N1 C1 1.352(3) . ?
N1 C7 1.393(3) . ?
N1 C3 1.453(4) . ?
N2 C1 1.363(3) . ?
N2 C6 1.395(4) . ?
N2 C2 1.451(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C6 1.504(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C7 1.492(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.335(5) . ?
C9 C11 1.523(5) . ?
C9 H9A 1.07(4) . ?
C9 H9B 1.02(4) . ?
C9 H9C 1.00(4) . ?
C10 C11 1.533(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 1.0000 . ?
C12 C13 1.539(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.540(4) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.523(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.546(6) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.518(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.544(4) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.530(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.537(4) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.538(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.547(4) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.532(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.530(5) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.545(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.536(4) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.544(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.535(4) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.493(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.540(5) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C42 C43B 1.484(8) . ?
C42 C43A 1.495(9) . ?
C42 C44A 1.501(9) . ?
C42 C44B 1.537(7) . ?
C42 H42A 1.0000 . ?
C42 H42 1.0000 . ?
C69 C70 1.412(3) . ?
C69 C78 1.437(3) . ?
C69 H69 0.9500 . ?
C70 C75 1.429(3) . ?
C70 H70 0.9500 . ?
C71 C76 1.437(3) . ?
C71 C78 1.470(3) . ?
C72 C79 1.436(3) . ?
C72 C84 1.464(3) . ?
C73 C80 1.434(3) . ?
C73 C84 1.443(3) . ?
C73 C77 1.445(3) . ?
C74 C82 1.403(3) . ?
C74 C84 1.437(3) . ?
C74 H74 0.9500 . ?
C75 C81 1.447(3) . ?
C76 C83 1.401(3) . ?
C76 H76 0.9500 . ?
C77 C82 1.439(3) . ?
C78 C81 1.443(3) . ?
C79 C80 1.394(4) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C81 C83 1.434(3) . ?
C82 H82 0.9500 . ?
C83 H83 0.9500 . ?
C39A C40A 1.545(15) . ?
C39A C41A 1.552(16) . ?
C39A H39A 1.0000 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C43B H43A 0.9800 . ?
C43B H43B 0.9800 . ?
C43B H43C 0.9800 . ?
C44B H44A 0.9800 . ?
C44B H44B 0.9800 . ?
C44B H44C 0.9800 . ?
C39B C41B 1.506(10) . ?
C39B C40B 1.529(7) . ?
C39B H39B 1.0000 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C1S C2S 1.449(13) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S C3S 1.508(12) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.446(11) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S C5S 1.457(12) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C5S C6S 1.560(10) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C6S C7S 1.507(11) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C8S C13S 1.3900 . ?
C8S C9S 1.3900 . ?
C8S C14S 1.56(3) . ?
C13S C12S 1.3900 . ?
C13S H13S 0.9500 . ?
C12S C11S 1.3900 . ?
C12S H12S 0.9500 . ?
C11S C10S 1.3900 . ?
C11S H11S 0.9500 . ?
C10S C9S 1.3900 . ?
C10S H10S 0.9500 . ?
C9S H9S 0.9500 . ?
C14S H14D 0.9800 . ?
C14S H14E 0.9800 . ?
C14S H14F 0.9800 . ?
C45 C46 1.399(5) . ?
C45 C50 1.399(5) . ?
C45 B1 1.648(5) . ?
C46 C47 1.389(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.388(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.373(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.386(6) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C57 C62 1.374(6) . ?
C57 C58 1.390(6) . ?
C57 B1 1.646(5) . ?
C58 C59 1.357(8) . ?
C58 H58 0.9500 . ?
C59 C60 1.336(10) . ?
C59 H59 0.9500 . ?
C60 C61 1.359(9) . ?
C60 H60 0.9500 . ?
C61 C62 1.383(6) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C68 1.369(6) . ?
C63 C64 1.415(5) . ?
C63 B1 1.639(5) . ?
C64 C65 1.367(7) . ?
C64 H64 0.9500 . ?
C65 C66 1.383(9) . ?
C65 H65 0.9500 . ?
C66 C67 1.335(8) . ?
C66 H66 0.9500 . ?
C67 C68 1.406(6) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
B1 C51A 1.653(10) . ?
B1 C51B 1.666(8) . ?
C51B C56B 1.404(8) . ?
C51B C52B 1.408(8) . ?
C52B C53B 1.396(8) . ?
C52B H52B 0.9500 . ?
C53B C54B 1.395(9) . ?
C53B H53B 0.9500 . ?
C54B C55B 1.376(10) . ?
C54B H54B 0.9500 . ?
C55B C56B 1.387(9) . ?
C55B H55B 0.9500 . ?
C56B H56B 0.9500 . ?
C51A C56A 1.383(10) . ?
C51A C52A 1.387(10) . ?
C52A C53A 1.414(11) . ?
C52A H52A 0.9500 . ?
C53A C54A 1.362(12) . ?
C53A H53A 0.9500 . ?
C54A C55A 1.354(11) . ?
C54A H54A 0.9500 . ?
C55A C56A 1.369(10) . ?
C55A H55A 0.9500 . ?
C56A H56A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C71 Ti1 C82 104.24(9) . . ?
C71 Ti1 C76 36.36(9) . . ?
C82 Ti1 C76 117.96(9) . . ?
C71 Ti1 C77 139.90(9) . . ?
C82 Ti1 C77 36.32(8) . . ?
C76 Ti1 C77 147.53(9) . . ?
C71 Ti1 C74 81.41(8) . . ?
C82 Ti1 C74 35.21(8) . . ?
C76 Ti1 C74 111.15(9) . . ?
C77 Ti1 C74 60.68(8) . . ?
C71 Ti1 C83 60.71(8) . . ?
C82 Ti1 C83 150.57(9) . . ?
C76 Ti1 C83 34.91(9) . . ?
C77 Ti1 C83 154.92(9) . . ?
C74 Ti1 C83 142.12(9) . . ?
C71 Ti1 C78 36.68(8) . . ?
C82 Ti1 C78 125.63(8) . . ?
C76 Ti1 C78 58.42(9) . . ?
C77 Ti1 C78 145.52(9) . . ?
C74 Ti1 C78 91.72(8) . . ?
C83 Ti1 C78 58.58(8) . . ?
C71 Ti1 C73 131.61(8) . . ?
C82 Ti1 C73 57.45(8) . . ?
C76 Ti1 C73 167.80(9) . . ?
C77 Ti1 C73 35.41(8) . . ?
C74 Ti1 C73 58.07(8) . . ?
C83 Ti1 C73 151.76(8) . . ?
C78 Ti1 C73 113.63(8) . . ?
C71 Ti1 C84 97.21(8) . . ?
C82 Ti1 C84 57.41(8) . . ?
C76 Ti1 C84 133.48(8) . . ?
C77 Ti1 C84 59.34(8) . . ?
C74 Ti1 C84 34.80(8) . . ?
C83 Ti1 C84 143.62(8) . . ?
C78 Ti1 C84 86.18(8) . . ?
C73 Ti1 C84 34.40(8) . . ?
C71 Ti1 C81 59.66(8) . . ?
C82 Ti1 C81 160.21(8) . . ?
C76 Ti1 C81 57.02(8) . . ?
C77 Ti1 C81 154.87(8) . . ?
C74 Ti1 C81 125.65(8) . . ?
C83 Ti1 C81 34.45(8) . . ?
C78 Ti1 C81 34.58(7) . . ?
C73 Ti1 C81 122.78(8) . . ?
C84 Ti1 C81 110.33(8) . . ?
C71 Ti1 Ti2 97.31(6) . . ?
C82 Ti1 Ti2 114.16(7) . . ?
C76 Ti1 Ti2 115.88(7) . . ?
C77 Ti1 Ti2 96.23(6) . . ?
C74 Ti1 Ti2 91.35(6) . . ?
C83 Ti1 Ti2 93.66(6) . . ?
C78 Ti1 Ti2 61.86(6) . . ?
C73 Ti1 Ti2 61.77(6) . . ?
C84 Ti1 Ti2 58.64(6) . . ?
C81 Ti1 Ti2 61.08(6) . . ?
C71 Ti1 H 122.3(10) . . ?
C82 Ti1 H 126.3(10) . . ?
C76 Ti1 H 115.4(10) . . ?
C77 Ti1 H 91.7(10) . . ?
C74 Ti1 H 123.9(10) . . ?
C83 Ti1 H 81.0(10) . . ?
C78 Ti1 H 87.4(10) . . ?
C73 Ti1 H 71.3(10) . . ?
C84 Ti1 H 89.4(10) . . ?
C81 Ti1 H 64.3(10) . . ?
Ti2 Ti1 H 40.7(10) . . ?
C71 Ti1 H9A 127.9(10) . . ?
C82 Ti1 H9A 102.2(11) . . ?
C76 Ti1 H9A 91.6(11) . . ?
C77 Ti1 H9A 80.4(11) . . ?
C74 Ti1 H9A 137.1(11) . . ?
C83 Ti1 H9A 74.5(11) . . ?
C78 Ti1 H9A 130.9(11) . . ?
C73 Ti1 H9A 100.4(11) . . ?
C84 Ti1 H9A 134.7(10) . . ?
C81 Ti1 H9A 97.2(11) . . ?
Ti2 Ti1 H9A 111.4(11) . . ?
H Ti1 H9A 70.7(15) . . ?
C1 Ti2 C69 128.36(9) . . ?
C1 Ti2 C79 83.17(9) . . ?
C69 Ti2 C79 116.42(9) . . ?
C1 Ti2 C70 94.93(9) . . ?
C69 Ti2 C70 34.77(8) . . ?
C79 Ti2 C70 129.23(9) . . ?
C1 Ti2 C72 116.56(9) . . ?
C69 Ti2 C72 85.67(8) . . ?
C79 Ti2 C72 35.27(8) . . ?
C70 Ti2 C72 111.68(8) . . ?
C1 Ti2 C80 78.05(9) . . ?
C69 Ti2 C80 143.92(8) . . ?
C79 Ti2 C80 33.82(9) . . ?
C70 Ti2 C80 161.69(9) . . ?
C72 Ti2 C80 58.72(8) . . ?
C1 Ti2 C84 134.17(9) . . ?
C69 Ti2 C84 91.57(8) . . ?
C79 Ti2 C84 56.26(8) . . ?
C70 Ti2 C84 126.12(8) . . ?
C72 Ti2 C84 35.26(8) . . ?
C80 Ti2 C84 56.54(8) . . ?
C1 Ti2 C75 86.11(9) . . ?
C69 Ti2 C75 58.36(8) . . ?
C79 Ti2 C75 159.13(9) . . ?
C70 Ti2 C75 34.20(8) . . ?
C72 Ti2 C75 143.67(8) . . ?
C80 Ti2 C75 157.58(8) . . ?
C84 Ti2 C75 139.04(8) . . ?
C1 Ti2 C78 142.61(9) . . ?
C69 Ti2 C78 33.97(8) . . ?
C79 Ti2 C78 132.28(8) . . ?
C70 Ti2 C78 55.49(8) . . ?
C72 Ti2 C78 97.09(8) . . ?
C80 Ti2 C78 136.99(8) . . ?
C84 Ti2 C78 82.85(7) . . ?
C75 Ti2 C78 56.51(7) . . ?
C1 Ti2 Ti1 131.91(7) . . ?
C69 Ti2 Ti1 88.13(6) . . ?
C79 Ti2 Ti1 109.88(7) . . ?
C70 Ti2 Ti1 108.51(6) . . ?
C72 Ti2 Ti1 93.32(6) . . ?
C80 Ti2 Ti1 88.36(6) . . ?
C84 Ti2 Ti1 58.78(6) . . ?
C75 Ti2 Ti1 90.58(6) . . ?
C78 Ti2 Ti1 55.68(5) . . ?
C1 Ti2 C81 112.96(9) . . ?
C69 Ti2 C81 56.03(8) . . ?
C79 Ti2 C81 163.70(8) . . ?
C70 Ti2 C81 54.58(8) . . ?
C72 Ti2 C81 129.68(8) . . ?
C80 Ti2 C81 143.72(9) . . ?
C84 Ti2 C81 107.88(8) . . ?
C75 Ti2 C81 33.42(8) . . ?
C78 Ti2 C81 32.98(7) . . ?
Ti1 Ti2 C81 58.03(5) . . ?
C1 Ti2 C73 107.33(9) . . ?
C69 Ti2 C73 123.28(8) . . ?
C79 Ti2 C73 55.03(8) . . ?
C70 Ti2 C73 157.72(8) . . ?
C72 Ti2 C73 57.53(8) . . ?
C80 Ti2 C73 33.33(8) . . ?
C84 Ti2 C73 33.44(7) . . ?
C75 Ti2 C73 145.79(8) . . ?
C78 Ti2 C73 104.26(8) . . ?
Ti1 Ti2 C73 56.80(6) . . ?
C81 Ti2 C73 114.77(8) . . ?
C1 Ti2 H 89.9(11) . . ?
C69 Ti2 H 116.2(11) . . ?
C79 Ti2 H 117.2(11) . . ?
C70 Ti2 H 113.5(11) . . ?
C72 Ti2 H 124.4(11) . . ?
C80 Ti2 H 83.6(11) . . ?
C84 Ti2 H 90.8(11) . . ?
C75 Ti2 H 80.6(11) . . ?
C78 Ti2 H 83.5(11) . . ?
Ti1 Ti2 H 42.4(11) . . ?
C81 Ti2 H 62.8(11) . . ?
C73 Ti2 H 68.5(11) . . ?
C77 Si1 C13 109.73(13) . . ?
C77 Si1 C11 108.89(12) . . ?
C13 Si1 C11 112.89(14) . . ?
C77 Si1 C16 105.15(13) . . ?
C13 Si1 C16 113.99(16) . . ?
C11 Si1 C16 105.78(16) . . ?
C71 Si2 C22 108.33(11) . . ?
C71 Si2 C25 104.46(12) . . ?
C22 Si2 C25 114.33(14) . . ?
C71 Si2 C19 109.92(12) . . ?
C22 Si2 C19 110.48(13) . . ?
C25 Si2 C19 109.12(14) . . ?
C42 Si3 C75 106.3(2) . . ?
C42 Si3 C37 103.7(2) . . ?
C75 Si3 C37 107.99(16) . . ?
C42 Si3 C39A 90.6(5) . . ?
C75 Si3 C39A 113.8(3) . . ?
C37 Si3 C39A 129.6(4) . . ?
C42 Si3 C39B 121.4(3) . . ?
C75 Si3 C39B 108.99(19) . . ?
C37 Si3 C39B 107.8(2) . . ?
C31 Si4 C28 110.83(13) . . ?
C31 Si4 C34 109.54(13) . . ?
C28 Si4 C34 113.21(14) . . ?
C31 Si4 C72 111.34(11) . . ?
C28 Si4 C72 106.03(12) . . ?
C34 Si4 C72 105.76(13) . . ?
C1 N1 C7 112.7(2) . . ?
C1 N1 C3 125.2(2) . . ?
C7 N1 C3 122.0(2) . . ?
C1 N2 C6 111.7(2) . . ?
C1 N2 C2 125.7(2) . . ?
C6 N2 C2 122.2(2) . . ?
N1 C1 N2 102.8(2) . . ?
N1 C1 Ti2 124.66(18) . . ?
N2 C1 Ti2 132.52(18) . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C6 C4 H4A 109.5 . . ?
C6 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C6 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C7 C5 H5A 109.5 . . ?
C7 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C7 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N2 106.7(2) . . ?
C7 C6 C4 131.6(3) . . ?
N2 C6 C4 121.7(3) . . ?
C6 C7 N1 106.0(2) . . ?
C6 C7 C5 130.5(3) . . ?
N1 C7 C5 123.4(3) . . ?
C11 C9 H9A 109(2) . . ?
C11 C9 H9B 113(2) . . ?
H9A C9 H9B 107(3) . . ?
C11 C9 H9C 115(2) . . ?
H9A C9 H9C 104(3) . . ?
H9B C9 H9C 109(3) . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 C10 109.4(3) . . ?
C9 C11 Si1 110.9(2) . . ?
C10 C11 Si1 116.7(2) . . ?
C9 C11 H11 106.4 . . ?
C10 C11 H11 106.4 . . ?
Si1 C11 H11 106.4 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C12 C13 C14 108.9(3) . . ?
C12 C13 Si1 114.3(2) . . ?
C14 C13 Si1 113.1(2) . . ?
C12 C13 H13 106.7 . . ?
C14 C13 H13 106.7 . . ?
Si1 C13 H13 106.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C15 C16 C17 112.2(3) . . ?
C15 C16 Si1 114.9(3) . . ?
C17 C16 Si1 113.0(3) . . ?
C15 C16 H16 105.2 . . ?
C17 C16 H16 105.2 . . ?
Si1 C16 H16 105.2 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C18 C19 C20 108.4(3) . . ?
C18 C19 Si2 115.3(2) . . ?
C20 C19 Si2 112.5(2) . . ?
C18 C19 H19 106.7 . . ?
C20 C19 H19 106.7 . . ?
Si2 C19 H19 106.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C21 C22 C23 109.0(3) . . ?
C21 C22 Si2 116.4(2) . . ?
C23 C22 Si2 113.1(2) . . ?
C21 C22 H22 105.8 . . ?
C23 C22 H22 105.8 . . ?
Si2 C22 H22 105.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C24 C25 C26 109.6(3) . . ?
C24 C25 Si2 116.7(2) . . ?
C26 C25 Si2 113.3(2) . . ?
C24 C25 H25 105.4 . . ?
C26 C25 H25 105.4 . . ?
Si2 C25 H25 105.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C27 108.8(3) . . ?
C29 C28 Si4 115.3(3) . . ?
C27 C28 Si4 113.8(2) . . ?
C29 C28 H28 106.1 . . ?
C27 C28 H28 106.1 . . ?
Si4 C28 H28 106.1 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C30 110.0(2) . . ?
C32 C31 Si4 110.78(18) . . ?
C30 C31 Si4 118.58(19) . . ?
C32 C31 H31 105.5 . . ?
C30 C31 H31 105.5 . . ?
Si4 C31 H31 105.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C33 108.6(3) . . ?
C35 C34 Si4 115.3(2) . . ?
C33 C34 Si4 114.4(2) . . ?
C35 C34 H34 105.9 . . ?
C33 C34 H34 105.9 . . ?
Si4 C34 H34 105.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C36 C37 C38 110.5(4) . . ?
C36 C37 Si3 113.9(3) . . ?
C38 C37 Si3 116.0(4) . . ?
C36 C37 H37 105.1 . . ?
C38 C37 H37 105.1 . . ?
Si3 C37 H37 105.1 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C43A C42 C44A 92.4(16) . . ?
C43B C42 C44B 105.2(9) . . ?
C43B C42 Si3 115.6(9) . . ?
C43A C42 Si3 104.6(18) . . ?
C44A C42 Si3 118.1(6) . . ?
C44B C42 Si3 113.1(4) . . ?
C43A C42 H42A 113.2 . . ?
C44A C42 H42A 113.2 . . ?
Si3 C42 H42A 113.2 . . ?
C43B C42 H42 107.5 . . ?
C44B C42 H42 107.5 . . ?
Si3 C42 H42 107.5 . . ?
C70 C69 C78 106.9(2) . . ?
C70 C69 Ti2 73.49(14) . . ?
C78 C69 Ti2 79.93(13) . . ?
C70 C69 H69 126.6 . . ?
C78 C69 H69 126.6 . . ?
Ti2 C69 H69 112.7 . . ?
C69 C70 C75 112.0(2) . . ?
C69 C70 Ti2 71.74(13) . . ?
C75 C70 Ti2 76.72(14) . . ?
C69 C70 H70 124.0 . . ?
C75 C70 H70 124.0 . . ?
Ti2 C70 H70 119.0 . . ?
C76 C71 C78 103.7(2) . . ?
C76 C71 Si2 120.66(17) . . ?
C78 C71 Si2 130.24(18) . . ?
C76 C71 Ti1 72.49(14) . . ?
C78 C71 Ti1 74.58(13) . . ?
Si2 C71 Ti1 136.97(12) . . ?
C79 C72 C84 103.0(2) . . ?
C79 C72 Si4 120.53(18) . . ?
C84 C72 Si4 125.92(17) . . ?
C79 C72 Ti2 71.73(14) . . ?
C84 C72 Ti2 75.07(13) . . ?
Si4 C72 Ti2 145.28(12) . . ?
C80 C73 C84 106.8(2) . . ?
C80 C73 C77 143.4(2) . . ?
C84 C73 C77 109.8(2) . . ?
C80 C73 Ti1 125.87(17) . . ?
C84 C73 Ti1 73.82(13) . . ?
C77 C73 Ti1 68.04(13) . . ?
C80 C73 Ti2 68.43(14) . . ?
C84 C73 Ti2 69.28(13) . . ?
C77 C73 Ti2 127.54(17) . . ?
Ti1 C73 Ti2 61.43(6) . . ?
C82 C74 C84 107.3(2) . . ?
C82 C74 Ti1 71.04(13) . . ?
C84 C74 Ti1 77.04(13) . . ?
C82 C74 H74 126.3 . . ?
C84 C74 H74 126.3 . . ?
Ti1 C74 H74 117.6 . . ?
C70 C75 C81 103.9(2) . . ?
C70 C75 Si3 124.88(18) . . ?
C81 C75 Si3 123.49(18) . . ?
C70 C75 Ti2 69.08(13) . . ?
C81 C75 Ti2 76.22(13) . . ?
Si3 C75 Ti2 143.14(13) . . ?
C83 C76 C71 111.9(2) . . ?
C83 C76 Ti1 74.33(14) . . ?
C71 C76 Ti1 71.15(13) . . ?
C83 C76 H76 124.1 . . ?
C71 C76 H76 124.1 . . ?
Ti1 C76 H76 122.0 . . ?
C82 C77 C73 104.1(2) . . ?
C82 C77 Si1 123.02(18) . . ?
C73 C77 Si1 131.88(18) . . ?
C82 C77 Ti1 71.39(14) . . ?
C73 C77 Ti1 76.55(14) . . ?
Si1 C77 Ti1 124.58(13) . . ?
C69 C78 C81 106.6(2) . . ?
C69 C78 C71 143.8(2) . . ?
C81 C78 C71 109.3(2) . . ?
C69 C78 Ti1 125.22(16) . . ?
C81 C78 Ti1 76.52(13) . . ?
C71 C78 Ti1 68.74(13) . . ?
C69 C78 Ti2 66.10(12) . . ?
C81 C78 Ti2 74.22(13) . . ?
C71 C78 Ti2 128.72(16) . . ?
Ti1 C78 Ti2 62.46(6) . . ?
C80 C79 C72 112.7(2) . . ?
C80 C79 Ti2 75.69(15) . . ?
C72 C79 Ti2 73.00(14) . . ?
C80 C79 H79 123.6 . . ?
C72 C79 H79 123.6 . . ?
Ti2 C79 H79 119.1 . . ?
C79 C80 C73 107.3(2) . . ?
C79 C80 Ti2 70.48(14) . . ?
C73 C80 Ti2 78.24(14) . . ?
C79 C80 H80 126.4 . . ?
C73 C80 H80 126.4 . . ?
Ti2 C80 H80 117.0 . . ?
C83 C81 C78 107.0(2) . . ?
C83 C81 C75 142.6(2) . . ?
C78 C81 C75 110.2(2) . . ?
C83 C81 Ti1 68.35(13) . . ?
C78 C81 Ti1 68.90(13) . . ?
C75 C81 Ti1 129.24(16) . . ?
C83 C81 Ti2 125.39(17) . . ?
C78 C81 Ti2 72.80(13) . . ?
C75 C81 Ti2 70.35(13) . . ?
Ti1 C81 Ti2 60.89(5) . . ?
C74 C82 C77 111.5(2) . . ?
C74 C82 Ti1 73.75(13) . . ?
C77 C82 Ti1 72.28(14) . . ?
C74 C82 H82 124.3 . . ?
C77 C82 H82 124.3 . . ?
Ti1 C82 H82 121.3 . . ?
C76 C83 C81 107.6(2) . . ?
C76 C83 Ti1 70.76(14) . . ?
C81 C83 Ti1 77.20(14) . . ?
C76 C83 H83 126.2 . . ?
C81 C83 H83 126.2 . . ?
Ti1 C83 H83 117.8 . . ?
C74 C84 C73 106.9(2) . . ?
C74 C84 C72 142.7(2) . . ?
C73 C84 C72 109.8(2) . . ?
C74 C84 Ti2 126.24(16) . . ?
C73 C84 Ti2 77.29(13) . . ?
C72 C84 Ti2 69.67(13) . . ?
C74 C84 Ti1 68.16(13) . . ?
C73 C84 Ti1 71.77(13) . . ?
C72 C84 Ti1 130.65(16) . . ?
Ti2 C84 Ti1 62.59(6) . . ?
C40A C39A C41A 109.8(10) . . ?
C40A C39A Si3 118.3(8) . . ?
C41A C39A Si3 102.8(10) . . ?
C40A C39A H39A 108.5 . . ?
C41A C39A H39A 108.5 . . ?
Si3 C39A H39A 108.5 . . ?
C39A C40A H40A 109.5 . . ?
C39A C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
C39A C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C39A C41A H41A 109.5 . . ?
C39A C41A H41B 109.5 . . ?
H41A C41A H41B 109.5 . . ?
C39A C41A H41C 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C42 C43B H43A 109.5 . . ?
C42 C43B H43B 109.5 . . ?
H43A C43B H43B 109.5 . . ?
C42 C43B H43C 109.5 . . ?
H43A C43B H43C 109.5 . . ?
H43B C43B H43C 109.5 . . ?
C42 C44B H44A 109.5 . . ?
C42 C44B H44B 109.5 . . ?
H44A C44B H44B 109.5 . . ?
C42 C44B H44C 109.5 . . ?
H44A C44B H44C 109.5 . . ?
H44B C44B H44C 109.5 . . ?
C41B C39B C40B 110.2(6) . . ?
C41B C39B Si3 111.7(5) . . ?
C40B C39B Si3 114.5(4) . . ?
C41B C39B H39B 106.7 . . ?
C40B C39B H39B 106.7 . . ?
Si3 C39B H39B 106.7 . . ?
C39B C40B H40D 109.5 . . ?
C39B C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C39B C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C39B C41B H41D 109.5 . . ?
C39B C41B H41E 109.5 . . ?
H41D C41B H41E 109.5 . . ?
C39B C41B H41F 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
C42 C43A H43D 109.5 . . ?
C42 C43A H43E 109.5 . . ?
H43D C43A H43E 109.5 . . ?
C42 C43A H43F 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C42 C44A H44D 109.5 . . ?
C42 C44A H44E 109.5 . . ?
H44D C44A H44E 109.5 . . ?
C42 C44A H44F 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C1S C2S C3S 120.0(12) . . ?
C1S C2S H2SA 107.3 . . ?
C3S C2S H2SA 107.3 . . ?
C1S C2S H2SB 107.3 . . ?
C3S C2S H2SB 107.3 . . ?
H2SA C2S H2SB 106.9 . . ?
C4S C3S C2S 117.3(8) . . ?
C4S C3S H3SA 108.0 . . ?
C2S C3S H3SA 108.0 . . ?
C4S C3S H3SB 108.0 . . ?
C2S C3S H3SB 108.0 . . ?
H3SA C3S H3SB 107.2 . . ?
C3S C4S C5S 117.1(8) . . ?
C3S C4S H4SA 108.0 . . ?
C5S C4S H4SA 108.0 . . ?
C3S C4S H4SB 108.0 . . ?
C5S C4S H4SB 108.0 . . ?
H4SA C4S H4SB 107.3 . . ?
C4S C5S C6S 116.7(7) . . ?
C4S C5S H5SA 108.1 . . ?
C6S C5S H5SA 108.1 . . ?
C4S C5S H5SB 108.1 . . ?
C6S C5S H5SB 108.1 . . ?
H5SA C5S H5SB 107.3 . . ?
C7S C6S C5S 113.2(9) . . ?
C7S C6S H6SA 108.9 . . ?
C5S C6S H6SA 108.9 . . ?
C7S C6S H6SB 108.9 . . ?
C5S C6S H6SB 108.9 . . ?
H6SA C6S H6SB 107.7 . . ?
C6S C7S H7SA 109.5 . . ?
C6S C7S H7SB 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
C6S C7S H7SC 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
C13S C8S C9S 120.0 . . ?
C13S C8S C14S 116.7(13) . . ?
C9S C8S C14S 122.7(13) . . ?
C12S C13S C8S 120.0 . . ?
C12S C13S H13S 120.0 . . ?
C8S C13S H13S 120.0 . . ?
C11S C12S C13S 120.0 . . ?
C11S C12S H12S 120.0 . . ?
C13S C12S H12S 120.0 . . ?
C12S C11S C10S 120.0 . . ?
C12S C11S H11S 120.0 . . ?
C10S C11S H11S 120.0 . . ?
C9S C10S C11S 120.0 . . ?
C9S C10S H10S 120.0 . . ?
C11S C10S H10S 120.0 . . ?
C10S C9S C8S 120.0 . . ?
C10S C9S H9S 120.0 . . ?
C8S C9S H9S 120.0 . . ?
C8S C14S H14D 109.5 . . ?
C8S C14S H14E 109.5 . . ?
H14D C14S H14E 109.5 . . ?
C8S C14S H14F 109.5 . . ?
H14D C14S H14F 109.5 . . ?
H14E C14S H14F 109.5 . . ?
C46 C45 C50 115.4(3) . . ?
C46 C45 B1 123.2(3) . . ?
C50 C45 B1 121.4(3) . . ?
C47 C46 C45 123.0(4) . . ?
C47 C46 H46 118.5 . . ?
C45 C46 H46 118.5 . . ?
C48 C47 C46 119.3(5) . . ?
C48 C47 H47 120.3 . . ?
C46 C47 H47 120.3 . . ?
C49 C48 C47 119.5(4) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C48 C49 C50 120.3(4) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C49 C50 C45 122.4(4) . . ?
C49 C50 H50 118.8 . . ?
C45 C50 H50 118.8 . . ?
C62 C57 C58 112.8(4) . . ?
C62 C57 B1 123.9(3) . . ?
C58 C57 B1 123.3(4) . . ?
C59 C58 C57 123.7(6) . . ?
C59 C58 H58 118.1 . . ?
C57 C58 H58 118.1 . . ?
C60 C59 C58 121.3(7) . . ?
C60 C59 H59 119.4 . . ?
C58 C59 H59 119.4 . . ?
C59 C60 C61 118.5(5) . . ?
C59 C60 H60 120.8 . . ?
C61 C60 H60 120.8 . . ?
C60 C61 C62 119.7(5) . . ?
C60 C61 H61 120.1 . . ?
C62 C61 H61 120.1 . . ?
C57 C62 C61 123.9(5) . . ?
C57 C62 H62 118.1 . . ?
C61 C62 H62 118.1 . . ?
C68 C63 C64 114.9(4) . . ?
C68 C63 B1 125.2(3) . . ?
C64 C63 B1 120.0(4) . . ?
C65 C64 C63 123.0(5) . . ?
C65 C64 H64 118.5 . . ?
C63 C64 H64 118.5 . . ?
C64 C65 C66 119.6(5) . . ?
C64 C65 H65 120.2 . . ?
C66 C65 H65 120.2 . . ?
C67 C66 C65 119.4(5) . . ?
C67 C66 H66 120.3 . . ?
C65 C66 H66 120.3 . . ?
C66 C67 C68 120.8(6) . . ?
C66 C67 H67 119.6 . . ?
C68 C67 H67 119.6 . . ?
C63 C68 C67 122.2(5) . . ?
C63 C68 H68 118.9 . . ?
C67 C68 H68 118.9 . . ?
C63 B1 C57 109.9(3) . . ?
C63 B1 C45 109.2(3) . . ?
C57 B1 C45 109.1(3) . . ?
C63 B1 C51A 108.3(9) . . ?
C57 B1 C51A 102.9(7) . . ?
C45 B1 C51A 117.2(5) . . ?
C63 B1 C51B 110.1(7) . . ?
C57 B1 C51B 114.8(5) . . ?
C45 B1 C51B 103.4(4) . . ?
C56B C51B C52B 114.4(6) . . ?
C56B C51B B1 119.4(6) . . ?
C52B C51B B1 126.2(6) . . ?
C53B C52B C51B 122.2(7) . . ?
C53B C52B H52B 118.9 . . ?
C51B C52B H52B 118.9 . . ?
C54B C53B C52B 120.3(7) . . ?
C54B C53B H53B 119.9 . . ?
C52B C53B H53B 119.9 . . ?
C55B C54B C53B 119.6(7) . . ?
C55B C54B H54B 120.2 . . ?
C53B C54B H54B 120.2 . . ?
C54B C55B C56B 118.8(7) . . ?
C54B C55B H55B 120.6 . . ?
C56B C55B H55B 120.6 . . ?
C55B C56B C51B 124.7(7) . . ?
C55B C56B H56B 117.7 . . ?
C51B C56B H56B 117.7 . . ?
C56A C51A C52A 117.5(8) . . ?
C56A C51A B1 124.1(8) . . ?
C52A C51A B1 118.1(8) . . ?
C51A C52A C53A 121.5(9) . . ?
C51A C52A H52A 119.3 . . ?
C53A C52A H52A 119.3 . . ?
C54A C53A C52A 117.8(9) . . ?
C54A C53A H53A 121.1 . . ?
C52A C53A H53A 121.1 . . ?
C55A C54A C53A 121.5(9) . . ?
C55A C54A H54A 119.3 . . ?
C53A C54A H54A 119.3 . . ?
C54A C55A C56A 120.6(10) . . ?
C54A C55A H55A 119.7 . . ?
C56A C55A H55A 119.7 . . ?
C55A C56A C51A 121.1(9) . . ?
C55A C56A H56A 119.4 . . ?
C51A C56A H56A 119.4 . . ?

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
C7 N1 C1 N2 -1.3(3) . . . . ?
C3 N1 C1 N2 175.4(3) . . . . ?
C7 N1 C1 Ti2 179.9(2) . . . . ?
C3 N1 C1 Ti2 -3.4(4) . . . . ?
C6 N2 C1 N1 1.1(3) . . . . ?
C2 N2 C1 N1 -172.4(3) . . . . ?
C6 N2 C1 Ti2 179.7(2) . . . . ?
C2 N2 C1 Ti2 6.2(5) . . . . ?
C1 N2 C6 C7 -0.5(4) . . . . ?
C2 N2 C6 C7 173.2(3) . . . . ?
C1 N2 C6 C4 177.2(4) . . . . ?
C2 N2 C6 C4 -9.1(6) . . . . ?
N2 C6 C7 N1 -0.3(4) . . . . ?
C4 C6 C7 N1 -177.7(5) . . . . ?
N2 C6 C7 C5 177.6(4) . . . . ?
C4 C6 C7 C5 0.2(8) . . . . ?
C1 N1 C7 C6 1.0(4) . . . . ?
C3 N1 C7 C6 -175.8(3) . . . . ?
C1 N1 C7 C5 -177.1(3) . . . . ?
C3 N1 C7 C5 6.1(5) . . . . ?
C77 Si1 C11 C9 20.9(3) . . . . ?
C13 Si1 C11 C9 143.0(3) . . . . ?
C16 Si1 C11 C9 -91.7(3) . . . . ?
C77 Si1 C11 C10 -105.2(2) . . . . ?
C13 Si1 C11 C10 16.9(3) . . . . ?
C16 Si1 C11 C10 142.2(2) . . . . ?
C77 Si1 C13 C12 -48.0(3) . . . . ?
C11 Si1 C13 C12 -169.6(2) . . . . ?
C16 Si1 C13 C12 69.6(3) . . . . ?
C77 Si1 C13 C14 -173.4(2) . . . . ?
C11 Si1 C13 C14 65.0(3) . . . . ?
C16 Si1 C13 C14 -55.7(3) . . . . ?
C71 Si2 C22 C21 148.5(3) . . . . ?
C25 Si2 C22 C21 -95.5(3) . . . . ?
C19 Si2 C22 C21 28.1(3) . . . . ?
C71 Si2 C22 C23 -84.2(2) . . . . ?
C25 Si2 C22 C23 31.8(2) . . . . ?
C19 Si2 C22 C23 155.4(2) . . . . ?
C71 Si2 C25 C24 166.7(3) . . . . ?
C22 Si2 C25 C24 48.5(3) . . . . ?
C19 Si2 C25 C24 -75.8(3) . . . . ?
C71 Si2 C25 C26 38.1(3) . . . . ?
C22 Si2 C25 C26 -80.1(3) . . . . ?
C19 Si2 C25 C26 155.6(3) . . . . ?
C31 Si4 C28 C29 65.2(4) . . . . ?
C34 Si4 C28 C29 -58.4(4) . . . . ?
C72 Si4 C28 C29 -173.9(3) . . . . ?
C31 Si4 C28 C27 -168.2(2) . . . . ?
C34 Si4 C28 C27 68.3(3) . . . . ?
C72 Si4 C28 C27 -47.2(3) . . . . ?
C28 Si4 C31 C32 -172.99(19) . . . . ?
C34 Si4 C31 C32 -47.4(2) . . . . ?
C72 Si4 C31 C32 69.2(2) . . . . ?
C28 Si4 C31 C30 -44.5(3) . . . . ?
C34 Si4 C31 C30 81.1(2) . . . . ?
C72 Si4 C31 C30 -162.3(2) . . . . ?
C31 Si4 C34 C35 -174.2(2) . . . . ?
C28 Si4 C34 C35 -50.0(3) . . . . ?
C72 Si4 C34 C35 65.7(3) . . . . ?
C31 Si4 C34 C33 -47.2(3) . . . . ?
C28 Si4 C34 C33 77.0(3) . . . . ?
C72 Si4 C34 C33 -167.3(2) . . . . ?
C42 Si3 C37 C36 172.4(3) . . . . ?
C75 Si3 C37 C36 59.9(3) . . . . ?
C39A Si3 C37 C36 -85.1(6) . . . . ?
C39B Si3 C37 C36 -57.7(4) . . . . ?
C42 Si3 C37 C38 -57.7(4) . . . . ?
C75 Si3 C37 C38 -170.2(3) . . . . ?
C39A Si3 C37 C38 44.8(7) . . . . ?
C39B Si3 C37 C38 72.2(4) . . . . ?
C75 Si3 C42 C43B -49.4(7) . . . . ?
C37 Si3 C42 C43B -163.1(7) . . . . ?
C39A Si3 C42 C43B 65.7(8) . . . . ?
C75 Si3 C42 C43A -79.9(14) . . . . ?
C37 Si3 C42 C43A 166.4(14) . . . . ?
C39B Si3 C42 C43A 45.2(14) . . . . ?
C75 Si3 C42 C44A 21.0(9) . . . . ?
C37 Si3 C42 C44A -92.7(9) . . . . ?
C39B Si3 C42 C44A 146.1(9) . . . . ?
C75 Si3 C42 C44B 72.0(5) . . . . ?
C37 Si3 C42 C44B -41.7(5) . . . . ?
C39A Si3 C42 C44B -173.0(6) . . . . ?
C78 C69 C70 C75 6.9(3) . . . . ?
Ti2 C69 C70 C75 -66.79(18) . . . . ?
C78 C69 C70 Ti2 73.71(16) . . . . ?
C22 Si2 C71 C76 177.9(2) . . . . ?
C25 Si2 C71 C76 55.6(2) . . . . ?
C19 Si2 C71 C76 -61.3(2) . . . . ?
C22 Si2 C71 C78 28.2(3) . . . . ?
C25 Si2 C71 C78 -94.0(2) . . . . ?
C19 Si2 C71 C78 149.0(2) . . . . ?
C22 Si2 C71 Ti1 -85.1(2) . . . . ?
C25 Si2 C71 Ti1 152.64(18) . . . . ?
C19 Si2 C71 Ti1 35.7(2) . . . . ?
C69 C70 C75 C81 -5.4(3) . . . . ?
Ti2 C70 C75 C81 -69.09(16) . . . . ?
C69 C70 C75 Si3 -155.21(19) . . . . ?
Ti2 C70 C75 Si3 141.05(19) . . . . ?
C69 C70 C75 Ti2 63.74(18) . . . . ?
C42 Si3 C75 C70 67.4(3) . . . . ?
C37 Si3 C75 C70 178.1(2) . . . . ?
C39A Si3 C75 C70 -30.7(6) . . . . ?
C39B Si3 C75 C70 -65.0(3) . . . . ?
C42 Si3 C75 C81 -76.8(3) . . . . ?
C37 Si3 C75 C81 33.9(3) . . . . ?
C39A Si3 C75 C81 -174.9(5) . . . . ?
C39B Si3 C75 C81 150.8(3) . . . . ?
C42 Si3 C75 Ti2 169.2(3) . . . . ?
C37 Si3 C75 Ti2 -80.1(3) . . . . ?
C39A Si3 C75 Ti2 71.1(6) . . . . ?
C39B Si3 C75 Ti2 36.8(3) . . . . ?
C78 C71 C76 C83 -5.0(3) . . . . ?
Si2 C71 C76 C83 -161.63(18) . . . . ?
Ti1 C71 C76 C83 63.61(19) . . . . ?
C78 C71 C76 Ti1 -68.65(15) . . . . ?
Si2 C71 C76 Ti1 134.76(17) . . . . ?
C80 C73 C77 C82 -172.4(3) . . . . ?
C84 C73 C77 C82 4.2(3) . . . . ?
Ti1 C73 C77 C82 66.51(16) . . . . ?
Ti2 C73 C77 C82 82.7(2) . . . . ?
C80 C73 C77 Si1 -3.6(5) . . . . ?
C84 C73 C77 Si1 172.95(19) . . . . ?
Ti1 C73 C77 Si1 -124.7(2) . . . . ?
Ti2 C73 C77 Si1 -108.5(2) . . . . ?
C80 C73 C77 Ti1 121.1(4) . . . . ?
C84 C73 C77 Ti1 -62.35(17) . . . . ?
Ti2 C73 C77 Ti1 16.23(16) . . . . ?
C13 Si1 C77 C82 145.2(2) . . . . ?
C11 Si1 C77 C82 -90.7(2) . . . . ?
C16 Si1 C77 C82 22.2(3) . . . . ?
C13 Si1 C77 C73 -21.8(3) . . . . ?
C11 Si1 C77 C73 102.3(3) . . . . ?
C16 Si1 C77 C73 -144.8(3) . . . . ?
C13 Si1 C77 Ti1 -125.57(16) . . . . ?
C11 Si1 C77 Ti1 -1.55(19) . . . . ?
C16 Si1 C77 Ti1 111.43(19) . . . . ?
C70 C69 C78 C81 -5.4(3) . . . . ?
Ti2 C69 C78 C81 63.73(16) . . . . ?
C70 C69 C78 C71 167.2(3) . . . . ?
Ti2 C69 C78 C71 -123.6(3) . . . . ?
C70 C69 C78 Ti1 -90.5(2) . . . . ?
Ti2 C69 C78 Ti1 -21.28(15) . . . . ?
C70 C69 C78 Ti2 -69.18(16) . . . . ?
C76 C71 C78 C69 -171.8(3) . . . . ?
Si2 C71 C78 C69 -18.4(5) . . . . ?
Ti1 C71 C78 C69 121.1(3) . . . . ?
C76 C71 C78 C81 0.8(3) . . . . ?
Si2 C71 C78 C81 154.19(19) . . . . ?
Ti1 C71 C78 C81 -66.35(16) . . . . ?
C76 C71 C78 Ti1 67.13(16) . . . . ?
Si2 C71 C78 Ti1 -139.5(2) . . . . ?
C76 C71 C78 Ti2 85.7(2) . . . . ?
Si2 C71 C78 Ti2 -120.88(19) . . . . ?
Ti1 C71 C78 Ti2 18.58(16) . . . . ?
C84 C72 C79 C80 -3.3(3) . . . . ?
Si4 C72 C79 C80 -149.98(19) . . . . ?
Ti2 C72 C79 C80 65.91(19) . . . . ?
C84 C72 C79 Ti2 -69.21(15) . . . . ?
Si4 C72 C79 Ti2 144.11(17) . . . . ?
C72 C79 C80 C73 6.1(3) . . . . ?
Ti2 C79 C80 C73 70.33(17) . . . . ?
C72 C79 C80 Ti2 -64.28(18) . . . . ?
C84 C73 C80 C79 -6.1(3) . . . . ?
C77 C73 C80 C79 170.4(3) . . . . ?
Ti1 C73 C80 C79 -88.0(2) . . . . ?
Ti2 C73 C80 C79 -65.04(17) . . . . ?
C84 C73 C80 Ti2 58.89(16) . . . . ?
C77 C73 C80 Ti2 -124.5(4) . . . . ?
Ti1 C73 C80 Ti2 -23.00(17) . . . . ?
C69 C78 C81 C83 178.94(19) . . . . ?
C71 C78 C81 C83 3.5(3) . . . . ?
Ti1 C78 C81 C83 -57.87(17) . . . . ?
Ti2 C78 C81 C83 -122.63(18) . . . . ?
C69 C78 C81 C75 2.3(3) . . . . ?
C71 C78 C81 C75 -173.1(2) . . . . ?
Ti1 C78 C81 C75 125.48(18) . . . . ?
Ti2 C78 C81 C75 60.71(17) . . . . ?
C69 C78 C81 Ti1 -123.19(17) . . . . ?
C71 C78 C81 Ti1 61.38(16) . . . . ?
Ti2 C78 C81 Ti1 -64.76(4) . . . . ?
C69 C78 C81 Ti2 -58.42(15) . . . . ?
C71 C78 C81 Ti2 126.14(18) . . . . ?
Ti1 C78 C81 Ti2 64.76(4) . . . . ?
C70 C75 C81 C83 -173.0(3) . . . . ?
Si3 C75 C81 C83 -22.6(5) . . . . ?
Ti2 C75 C81 C83 123.1(4) . . . . ?
C70 C75 C81 C78 1.7(3) . . . . ?
Si3 C75 C81 C78 152.14(18) . . . . ?
Ti2 C75 C81 C78 -62.21(17) . . . . ?
C70 C75 C81 Ti1 80.5(2) . . . . ?
Si3 C75 C81 Ti1 -129.07(17) . . . . ?
Ti2 C75 C81 Ti1 16.58(17) . . . . ?
C70 C75 C81 Ti2 63.95(16) . . . . ?
Si3 C75 C81 Ti2 -145.6(2) . . . . ?
C84 C74 C82 C77 6.3(3) . . . . ?
Ti1 C74 C82 C77 -62.91(18) . . . . ?
C84 C74 C82 Ti1 69.17(16) . . . . ?
C73 C77 C82 C74 -6.4(3) . . . . ?
Si1 C77 C82 C74 -176.50(18) . . . . ?
Ti1 C77 C82 C74 63.81(18) . . . . ?
C73 C77 C82 Ti1 -70.25(16) . . . . ?
Si1 C77 C82 Ti1 119.69(19) . . . . ?
C71 C76 C83 C81 7.4(3) . . . . ?
Ti1 C76 C83 C81 69.10(17) . . . . ?
C71 C76 C83 Ti1 -61.70(18) . . . . ?
C78 C81 C83 C76 -6.5(3) . . . . ?
C75 C81 C83 C76 168.3(3) . . . . ?
Ti1 C81 C83 C76 -64.75(17) . . . . ?
Ti2 C81 C83 C76 -87.2(2) . . . . ?
C78 C81 C83 Ti1 58.22(16) . . . . ?
C75 C81 C83 Ti1 -127.0(3) . . . . ?
Ti2 C81 C83 Ti1 -22.47(15) . . . . ?
C82 C74 C84 C73 -3.4(3) . . . . ?
Ti1 C74 C84 C73 61.73(16) . . . . ?
C82 C74 C84 C72 165.7(3) . . . . ?
Ti1 C74 C84 C72 -129.2(3) . . . . ?
C82 C74 C84 Ti2 -89.8(2) . . . . ?
Ti1 C74 C84 Ti2 -24.67(16) . . . . ?
C82 C74 C84 Ti1 -65.10(16) . . . . ?
C80 C73 C84 C74 177.3(2) . . . . ?
C77 C73 C84 C74 -0.6(3) . . . . ?
Ti1 C73 C84 C74 -59.40(16) . . . . ?
Ti2 C73 C84 C74 -124.39(17) . . . . ?
C80 C73 C84 C72 4.3(3) . . . . ?
C77 C73 C84 C72 -173.6(2) . . . . ?
Ti1 C73 C84 C72 127.61(18) . . . . ?
Ti2 C73 C84 C72 62.61(16) . . . . ?
C80 C73 C84 Ti2 -58.35(17) . . . . ?
C77 C73 C84 Ti2 123.80(18) . . . . ?
Ti1 C73 C84 Ti2 65.00(5) . . . . ?
C80 C73 C84 Ti1 -123.35(18) . . . . ?
C77 C73 C84 Ti1 58.80(17) . . . . ?
Ti2 C73 C84 Ti1 -65.00(5) . . . . ?
C79 C72 C84 C74 -169.6(3) . . . . ?
Si4 C72 C84 C74 -25.4(4) . . . . ?
Ti2 C72 C84 C74 123.6(3) . . . . ?
C79 C72 C84 C73 -0.7(3) . . . . ?
Si4 C72 C84 C73 143.52(18) . . . . ?
Ti2 C72 C84 C73 -67.47(17) . . . . ?
C79 C72 C84 Ti2 66.75(15) . . . . ?
Si4 C72 C84 Ti2 -149.00(19) . . . . ?
C79 C72 C84 Ti1 81.9(2) . . . . ?
Si4 C72 C84 Ti1 -133.87(16) . . . . ?
Ti2 C72 C84 Ti1 15.14(17) . . . . ?
C1S C2S C3S C4S 178.8(12) . . . . ?
C2S C3S C4S C5S -174.2(10) . . . . ?
C3S C4S C5S C6S 179.8(10) . . . . ?
C4S C5S C6S C7S 178.2(11) . . . . ?
C9S C8S C13S C12S 0.0 . . . . ?
C14S C8S C13S C12S -171.9(16) . . . . ?
C8S C13S C12S C11S 0.0 . . . . ?
C13S C12S C11S C10S 0.0 . . . . ?
C12S C11S C10S C9S 0.0 . . . . ?
C11S C10S C9S C8S 0.0 . . . . ?
C13S C8S C9S C10S 0.0 . . . . ?
C14S C8S C9S C10S 171.4(17) . . . . ?
C50 C45 C46 C47 0.9(6) . . . . ?
B1 C45 C46 C47 -176.9(4) . . . . ?
C45 C46 C47 C48 1.7(7) . . . . ?
C46 C47 C48 C49 -2.3(7) . . . . ?
C47 C48 C49 C50 0.3(7) . . . . ?
C48 C49 C50 C45 2.5(6) . . . . ?
C46 C45 C50 C49 -3.0(5) . . . . ?
B1 C45 C50 C49 174.8(3) . . . . ?
C62 C57 C58 C59 3.3(11) . . . . ?
B1 C57 C58 C59 -174.8(8) . . . . ?
C57 C58 C59 C60 -4.2(17) . . . . ?
C58 C59 C60 C61 2.0(15) . . . . ?
C59 C60 C61 C62 0.6(11) . . . . ?
C58 C57 C62 C61 -0.6(8) . . . . ?
B1 C57 C62 C61 177.4(5) . . . . ?
C60 C61 C62 C57 -1.3(9) . . . . ?
C68 C63 C64 C65 2.1(7) . . . . ?
B1 C63 C64 C65 -177.0(5) . . . . ?
C63 C64 C65 C66 0.7(9) . . . . ?
C64 C65 C66 C67 -4.4(10) . . . . ?
C65 C66 C67 C68 5.1(10) . . . . ?
C64 C63 C68 C67 -1.4(7) . . . . ?
B1 C63 C68 C67 177.6(5) . . . . ?
C66 C67 C68 C63 -2.2(10) . . . . ?
C68 C63 B1 C57 -107.2(4) . . . . ?
C64 C63 B1 C57 71.8(4) . . . . ?
C68 C63 B1 C45 133.2(4) . . . . ?
C64 C63 B1 C45 -47.8(5) . . . . ?
C68 C63 B1 C51A 4.6(7) . . . . ?
C64 C63 B1 C51A -176.4(5) . . . . ?
C68 C63 B1 C51B 20.3(6) . . . . ?
C64 C63 B1 C51B -160.7(4) . . . . ?
C62 C57 B1 C63 148.4(4) . . . . ?
C58 C57 B1 C63 -33.8(6) . . . . ?
C62 C57 B1 C45 -91.9(4) . . . . ?
C58 C57 B1 C45 85.9(6) . . . . ?
C62 C57 B1 C51A 33.2(9) . . . . ?
C58 C57 B1 C51A -149.0(9) . . . . ?
C62 C57 B1 C51B 23.6(7) . . . . ?
C58 C57 B1 C51B -158.6(7) . . . . ?
C46 C45 B1 C63 -25.0(4) . . . . ?
C50 C45 B1 C63 157.3(3) . . . . ?
C46 C45 B1 C57 -145.2(3) . . . . ?
C50 C45 B1 C57 37.2(4) . . . . ?
C46 C45 B1 C51A 98.6(10) . . . . ?
C50 C45 B1 C51A -79.1(10) . . . . ?
C46 C45 B1 C51B 92.2(7) . . . . ?
C50 C45 B1 C51B -85.4(7) . . . . ?
C63 B1 C51B C56B -72.9(13) . . . . ?
C57 B1 C51B C56B 51.8(15) . . . . ?
C45 B1 C51B C56B 170.5(12) . . . . ?
C63 B1 C51B C52B 107.7(15) . . . . ?
C57 B1 C51B C52B -127.6(13) . . . . ?
C45 B1 C51B C52B -8.9(16) . . . . ?
C56B C51B C52B C53B 0.5(19) . . . . ?
B1 C51B C52B C53B 179.9(10) . . . . ?
C51B C52B C53B C54B 1.4(15) . . . . ?
C52B C53B C54B C55B -3.5(12) . . . . ?
C53B C54B C55B C56B 3.6(13) . . . . ?
C54B C55B C56B C51B -1.7(17) . . . . ?
C52B C51B C56B C55B 0(2) . . . . ?
B1 C51B C56B C55B -179.8(10) . . . . ?
C63 B1 C51A C56A -74(2) . . . . ?
C57 B1 C51A C56A 42(2) . . . . ?
C45 B1 C51A C56A 161.7(16) . . . . ?
C63 B1 C51A C52A 99.0(18) . . . . ?
C57 B1 C51A C52A -144.6(17) . . . . ?
C45 B1 C51A C52A -25(2) . . . . ?
C56A C51A C52A C53A 1(3) . . . . ?
B1 C51A C52A C53A -172.4(13) . . . . ?
C51A C52A C53A C54A -2(2) . . . . ?
C52A C53A C54A C55A 2.7(19) . . . . ?
C53A C54A C55A C56A -3(2) . . . . ?
C54A C55A C56A C51A 2(2) . . . . ?
C52A C51A C56A C55A -1(3) . . . . ?
B1 C51A C56A C55A 171.9(15) . . . . ?

_refine_diff_density_max         1.000
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.055


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene layered with n-C7H16'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7
_database_code_depnum_ccdc_archive 'CCDC 1850107'
_audit_update_record             
;
2018-09-12 deposited with the CCDC.
2018-09-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        7
_chemical_name_common            7
_chemical_melting_point          ?
_chemical_formula_moiety         'C65 H114 N2 Si4 Ti2'
_chemical_formula_sum            'C65 H114 N2 Si4 Ti2'
_chemical_formula_weight         1131.74

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/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                   17.0419(13)
_cell_length_b                   14.2566(11)
_cell_length_c                   27.6286(16)
_cell_angle_alpha                90
_cell_angle_beta                 94.809(7)
_cell_angle_gamma                90
_cell_volume                     6689.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4273
_cell_measurement_theta_min      4.0430
_cell_measurement_theta_max      71.2050

_exptl_crystal_description       plate
_exptl_crystal_colour            'intense green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_F_000             2472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    2.987
_shelx_estimated_absorpt_T_min   0.796
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.30079
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.44a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.436
_oxdiff_exptl_absorpt_empirical_full_max 5.550
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_reflns_number            21319
_diffrn_reflns_av_unetI/netI     0.1411
_diffrn_reflns_av_R_equivalents  0.1048
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.961
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_full        67.079
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             11727
_reflns_number_gt                5273
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.44a (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.44a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.44a (Rigaku OD, 2015)'
_computing_structure_solution    'DIRDIFF 2008'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          Twin
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1439P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11727
_refine_ls_number_parameters     671
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.1514
_refine_ls_R_factor_gt           0.0793
_refine_ls_wR_factor_ref         0.2566
_refine_ls_wR_factor_gt          0.2020
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_restrained_S_all      0.903
_refine_ls_shift/su_max          0.004
_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 0.7481(4) 0.3154(5) 0.7871(2) 0.0535(16) Uani 1 1 d . . . . .
C2 C 0.7697(4) 0.2617(6) 0.9752(2) 0.066(2) Uani 1 1 d . . . . .
C3 C 0.7458(6) 0.4437(7) 0.8497(3) 0.083(3) Uani 1 1 d . . . . .
H3A H 0.749675 0.512277 0.849882 0.125 Uiso 1 1 calc R U . . .
H3B H 0.695282 0.424749 0.861123 0.125 Uiso 1 1 calc R U . . .
H3C H 0.788921 0.417348 0.871244 0.125 Uiso 1 1 calc R U . . .
C4 C 0.7604(6) 0.5727(6) 0.7656(4) 0.091(3) Uani 1 1 d . . . . .
H4A H 0.761613 0.589457 0.800063 0.137 Uiso 1 1 calc R U . . .
H4B H 0.808743 0.594559 0.752410 0.137 Uiso 1 1 calc R U . . .
H4C H 0.714730 0.602285 0.747830 0.137 Uiso 1 1 calc R U . . .
C5 C 0.7525(6) 0.4382(8) 0.6681(3) 0.098(3) Uani 1 1 d . . . . .
H5A H 0.748816 0.380594 0.648626 0.148 Uiso 1 1 calc R U . . .
H5B H 0.708006 0.479259 0.658083 0.148 Uiso 1 1 calc R U . . .
H5C H 0.801956 0.470500 0.663035 0.148 Uiso 1 1 calc R U . . .
C6 C 0.7406(4) 0.2403(6) 0.7050(2) 0.073(2) Uani 1 1 d . . . . .
H6A H 0.741535 0.261562 0.671322 0.110 Uiso 1 1 calc R U . . .
H6B H 0.784820 0.197515 0.712994 0.110 Uiso 1 1 calc R U . . .
H6C H 0.690973 0.207625 0.708890 0.110 Uiso 1 1 calc R U . . .
C7 C 0.7508(4) 0.4141(6) 0.7204(3) 0.068(2) Uani 1 1 d . . . . .
C8 C 0.7543(4) 0.4680(6) 0.7603(3) 0.067(2) Uani 1 1 d . . . . .
C9 C 0.7873(5) 0.3227(7) 1.0047(3) 0.085(3) Uani 1 1 d . . . . .
C16 C 0.6103(3) 0.2338(5) 0.8348(2) 0.0503(15) Uani 1 1 d . . . . .
H16 H 0.600738 0.299442 0.833225 0.060 Uiso 1 1 calc R U . . .
C17 C 0.6153(3) 0.1733(5) 0.7953(2) 0.0515(16) Uani 1 1 d . . . . .
H17 H 0.603665 0.191482 0.762384 0.062 Uiso 1 1 calc R U . . .
C18 C 0.6398(3) 0.0808(5) 0.8101(2) 0.0532(17) Uani 1 1 d . . . . .
C19 C 0.6450(3) 0.0858(5) 0.8633(2) 0.0492(16) Uani 1 1 d . . . . .
C20 C 0.6224(3) 0.1788(5) 0.8780(2) 0.0491(15) Uani 1 1 d . . . . .
C21 C 0.6153(3) 0.1798(5) 0.9298(2) 0.0488(15) Uani 1 1 d . . . . .
C22 C 0.6336(3) 0.0862(5) 0.9447(2) 0.0499(15) Uani 1 1 d . . . . .
H22 H 0.631080 0.064464 0.976994 0.060 Uiso 1 1 calc R U . . .
C23 C 0.6558(3) 0.0296(5) 0.9068(2) 0.0531(16) Uani 1 1 d . . . . .
H23 H 0.674273 -0.033269 0.909212 0.064 Uiso 1 1 calc R U . . .
C24 C 0.8736(3) 0.0881(5) 0.9530(2) 0.0555(18) Uani 1 1 d . . . . .
H24 H 0.884220 0.079398 0.986972 0.067 Uiso 1 1 calc R U . . .
C25 C 0.8952(3) 0.1692(6) 0.9285(2) 0.0564(17) Uani 1 1 d . . . . .
H25 H 0.918088 0.224504 0.942664 0.068 Uiso 1 1 calc R U . . .
C26 C 0.8758(3) 0.1518(5) 0.8779(2) 0.0495(15) Uani 1 1 d . . . . .
C27 C 0.8376(3) 0.0618(5) 0.8734(2) 0.0483(15) Uani 1 1 d . . . . .
C28 C 0.8342(3) 0.0201(5) 0.92194(19) 0.0518(16) Uani 1 1 d . . . . .
C29 C 0.8882(3) 0.1880(5) 0.8303(2) 0.0510(15) Uani 1 1 d . . . . .
C30 C 0.8575(3) 0.1172(5) 0.7978(2) 0.0515(16) Uani 1 1 d . . . . .
H30 H 0.860260 0.119380 0.763663 0.062 Uiso 1 1 calc R U . . .
C31 C 0.8227(3) 0.0438(5) 0.82212(19) 0.0517(16) Uani 1 1 d . . . . .
H31 H 0.794599 -0.007934 0.807562 0.062 Uiso 1 1 calc R U . . .
C32 C 0.9340(7) 0.3947(7) 0.8961(3) 0.103(3) Uani 1 1 d . . . . .
H32A H 0.890527 0.350995 0.899744 0.154 Uiso 1 1 calc R U . . .
H32B H 0.980173 0.375070 0.917212 0.154 Uiso 1 1 calc R U . . .
H32C H 0.918285 0.457983 0.905202 0.154 Uiso 1 1 calc R U . . .
C33 C 0.9546(5) 0.3948(6) 0.8428(3) 0.079(2) Uani 1 1 d . . . . .
H33 H 0.907687 0.421752 0.823498 0.095 Uiso 1 1 calc R U . . .
C34 C 1.0239(7) 0.4642(9) 0.8365(5) 0.146(5) Uani 1 1 d . . . . .
H34A H 1.036555 0.463838 0.802523 0.219 Uiso 1 1 calc R U . . .
H34B H 1.008338 0.527653 0.845448 0.219 Uiso 1 1 calc R U . . .
H34C H 1.070226 0.444740 0.857458 0.219 Uiso 1 1 calc R U . . .
C35 C 1.0651(5) 0.1113(8) 0.8453(4) 0.099(3) Uani 1 1 d . . . . .
H35A H 1.015136 0.083785 0.853430 0.149 Uiso 1 1 calc R U . . .
H35B H 1.074854 0.093710 0.812004 0.149 Uiso 1 1 calc R U . . .
H35C H 1.108004 0.087799 0.867853 0.149 Uiso 1 1 calc R U . . .
C36 C 1.1392(5) 0.2591(10) 0.8362(4) 0.123(4) Uani 1 1 d . . . . .
H36A H 1.137439 0.327608 0.838550 0.185 Uiso 1 1 calc R U . . .
H36B H 1.181841 0.234962 0.858868 0.185 Uiso 1 1 calc R U . . .
H36C H 1.148691 0.240873 0.803019 0.185 Uiso 1 1 calc R U . . .
C37 C 1.0607(4) 0.2181(7) 0.8492(3) 0.078(2) Uani 1 1 d . . . . .
H37 H 1.058097 0.231476 0.884510 0.093 Uiso 1 1 calc R U . . .
C38A C 1.0036(6) 0.1973(7) 0.7251(3) 0.109(4) Uani 1 1 d D . . . .
H38A H 0.993054 0.140356 0.743325 0.163 Uiso 1 1 calc R U . . .
H38B H 0.979427 0.191512 0.691747 0.163 Uiso 1 1 calc R U . . .
H38C H 1.060546 0.205681 0.724501 0.163 Uiso 1 1 calc R U . . .
C39A C 0.9688(8) 0.2818(7) 0.7494(3) 0.120(5) Uani 1 1 d D . . . .
H39A H 0.911588 0.271108 0.739847 0.144 Uiso 1 1 calc R U . . .
C40A C 0.9786(9) 0.3756(8) 0.7270(4) 0.180(8) Uani 1 1 d D . . . .
H40A H 0.953737 0.423534 0.746073 0.269 Uiso 1 1 calc R U . . .
H40B H 1.034815 0.389643 0.726480 0.269 Uiso 1 1 calc R U . . .
H40C H 0.953696 0.375473 0.693725 0.269 Uiso 1 1 calc R U . . .
C50 C 0.4435(5) 0.0953(7) 0.9689(4) 0.094(3) Uani 1 1 d . . . . .
H50A H 0.461968 0.095751 1.003426 0.141 Uiso 1 1 calc R U . . .
H50B H 0.389659 0.070662 0.964871 0.141 Uiso 1 1 calc R U . . .
H50C H 0.478141 0.055507 0.951112 0.141 Uiso 1 1 calc R U . . .
C51 C 0.4446(4) 0.1958(7) 0.9488(3) 0.076(2) Uani 1 1 d . . . . .
H51 H 0.405753 0.233074 0.966036 0.091 Uiso 1 1 calc R U . . .
C52 C 0.4160(5) 0.1953(8) 0.8953(3) 0.098(3) Uani 1 1 d . . . . .
H52A H 0.416689 0.259394 0.882519 0.147 Uiso 1 1 calc R U . . .
H52B H 0.450611 0.155494 0.877493 0.147 Uiso 1 1 calc R U . . .
H52C H 0.362130 0.170649 0.891252 0.147 Uiso 1 1 calc R U . . .
C53 C 0.6192(5) 0.1933(7) 1.0542(2) 0.086(3) Uani 1 1 d . . . . .
H53A H 0.666531 0.181952 1.037300 0.128 Uiso 1 1 calc R U . . .
H53B H 0.634449 0.212139 1.087829 0.128 Uiso 1 1 calc R U . . .
H53C H 0.587713 0.135730 1.054182 0.128 Uiso 1 1 calc R U . . .
C54 C 0.5708(5) 0.2709(8) 1.0285(3) 0.088(3) Uani 1 1 d . . . . .
H54 H 0.603088 0.329358 1.032528 0.106 Uiso 1 1 calc R U . . .
C55 C 0.4952(6) 0.2882(8) 1.0561(3) 0.108(4) Uani 1 1 d . . . . .
H55A H 0.463607 0.338146 1.039780 0.161 Uiso 1 1 calc R U . . .
H55B H 0.464101 0.230381 1.056015 0.161 Uiso 1 1 calc R U . . .
H55C H 0.510838 0.306790 1.089662 0.161 Uiso 1 1 calc R U . . .
C56 C 0.6065(5) 0.4365(7) 0.9390(3) 0.092(3) Uani 1 1 d . . . . .
H56A H 0.653772 0.402002 0.931584 0.138 Uiso 1 1 calc R U . . .
H56B H 0.600159 0.491963 0.918122 0.138 Uiso 1 1 calc R U . . .
H56C H 0.611913 0.456154 0.973149 0.138 Uiso 1 1 calc R U . . .
C57 C 0.5343(5) 0.3731(6) 0.9301(3) 0.077(2) Uani 1 1 d . . . . .
H57 H 0.528450 0.360264 0.894396 0.092 Uiso 1 1 calc R U . . .
C58 C 0.4597(5) 0.4268(7) 0.9417(3) 0.089(3) Uani 1 1 d . . . . .
H58A H 0.413666 0.385920 0.935942 0.133 Uiso 1 1 calc R U . . .
H58B H 0.464862 0.446482 0.975849 0.133 Uiso 1 1 calc R U . . .
H58C H 0.453108 0.482291 0.920822 0.133 Uiso 1 1 calc R U . . .
C59 C 0.8406(4) -0.2003(6) 0.8493(2) 0.066(2) Uani 1 1 d . . . . .
H59A H 0.869983 -0.143917 0.841476 0.100 Uiso 1 1 calc R U . . .
H59B H 0.877457 -0.248276 0.862699 0.100 Uiso 1 1 calc R U . . .
H59C H 0.811614 -0.224246 0.819753 0.100 Uiso 1 1 calc R U . . .
C60 C 0.7825(4) -0.1758(6) 0.8868(2) 0.0587(17) Uani 1 1 d . . . . .
H60 H 0.742741 -0.133125 0.869678 0.070 Uiso 1 1 calc R U . . .
C61 C 0.7367(6) -0.2656(7) 0.8988(3) 0.094(3) Uani 1 1 d . . . . .
H61A H 0.699285 -0.250728 0.922751 0.141 Uiso 1 1 calc R U . . .
H61B H 0.707920 -0.289405 0.869081 0.141 Uiso 1 1 calc R U . . .
H61C H 0.773763 -0.313434 0.912027 0.141 Uiso 1 1 calc R U . . .
C62 C 0.9480(5) -0.2480(7) 0.9651(3) 0.092(3) Uani 1 1 d . . . . .
H62A H 0.939618 -0.278038 0.933198 0.139 Uiso 1 1 calc R U . . .
H62B H 0.910884 -0.273908 0.986836 0.139 Uiso 1 1 calc R U . . .
H62C H 1.002047 -0.259862 0.978790 0.139 Uiso 1 1 calc R U . . .
C63 C 0.9347(4) -0.1415(6) 0.9597(2) 0.067(2) Uani 1 1 d . . . . .
H63 H 0.947587 -0.113989 0.992690 0.080 Uiso 1 1 calc R U . . .
C64 C 0.9944(4) -0.1002(6) 0.9272(3) 0.075(2) Uani 1 1 d . . . . .
H64A H 0.985740 -0.032468 0.923831 0.112 Uiso 1 1 calc R U . . .
H64B H 1.047847 -0.111843 0.941883 0.112 Uiso 1 1 calc R U . . .
H64C H 0.987771 -0.129817 0.895124 0.112 Uiso 1 1 calc R U . . .
C65 C 0.7784(5) -0.2138(7) 1.0211(3) 0.087(3) Uani 1 1 d . . . . .
H65A H 0.769678 -0.264568 0.997356 0.130 Uiso 1 1 calc R U . . .
H65B H 0.831743 -0.218675 1.037158 0.130 Uiso 1 1 calc R U . . .
H65C H 0.739928 -0.218850 1.045457 0.130 Uiso 1 1 calc R U . . .
C66 C 0.7686(4) -0.1186(5) 0.9951(2) 0.0597(18) Uani 1 1 d . . . . .
H66 H 0.712108 -0.114440 0.982223 0.072 Uiso 1 1 calc R U . . .
C67 C 0.7824(4) -0.0380(6) 1.0326(2) 0.072(2) Uani 1 1 d . . . . .
H67A H 0.776179 0.022575 1.015994 0.107 Uiso 1 1 calc R U . . .
H67B H 0.743950 -0.042945 1.056984 0.107 Uiso 1 1 calc R U . . .
H67C H 0.835765 -0.042771 1.048684 0.107 Uiso 1 1 calc R U . . .
N1 N 0.7513(3) 0.4089(5) 0.80027(19) 0.0607(15) Uani 1 1 d . . . . .
N2 N 0.7474(3) 0.3210(4) 0.73743(17) 0.0553(14) Uani 1 1 d . . . . .
Si1 Si 0.96831(11) 0.27280(18) 0.81768(7) 0.0643(6) Uani 1 1 d . . . . .
Si2 Si 0.82874(9) -0.10562(15) 0.94055(6) 0.0520(5) Uani 1 1 d . . . . .
Si3 Si 0.54476(11) 0.25596(16) 0.96080(6) 0.0604(5) Uani 1 1 d . . . . .
Si4 Si 0.60268(10) -0.02297(17) 0.77189(7) 0.0611(5) Uani 1 1 d D . . . .
Ti1 Ti 0.74600(6) 0.17984(9) 0.82988(3) 0.0467(3) Uani 1 1 d . . . . .
Ti2 Ti 0.75220(6) 0.15166(9) 0.92219(3) 0.0488(3) Uani 1 1 d . . . . .
C44 C 0.7340(5) -0.0402(8) 0.7139(3) 0.102(3) Uani 1 1 d . . . . .
H44A H 0.748631 0.020241 0.728999 0.153 Uiso 1 1 calc R U . . .
H44B H 0.781800 -0.075120 0.707952 0.153 Uiso 1 1 calc R U . . .
H44C H 0.702751 -0.029339 0.682976 0.153 Uiso 1 1 calc R U . . .
C45 C 0.6826(6) -0.1001(7) 0.7498(4) 0.104(3) Uani 1 1 d . . . . .
H45 H 0.719239 -0.112732 0.779249 0.125 Uiso 1 1 calc R U . A 1
C46A C 0.6550(7) -0.1958(8) 0.7319(7) 0.206(10) Uani 1 1 d . . . B 1
H46A H 0.624681 -0.225605 0.756335 0.310 Uiso 1 1 calc R U . B 1
H46B H 0.621707 -0.189070 0.701442 0.310 Uiso 1 1 calc R U . B 1
H46C H 0.700756 -0.234851 0.726418 0.310 Uiso 1 1 calc R U . B 1
C10 C 0.4912(13) -0.1764(14) 0.7879(7) 0.155(11) Uani 0.6 1 d D . P C 1
H10A H 0.518804 -0.215480 0.765601 0.232 Uiso 0.6 1 calc R U P C 1
H10B H 0.465884 -0.216575 0.810789 0.232 Uiso 0.6 1 calc R U P C 1
H10C H 0.451097 -0.138668 0.769326 0.232 Uiso 0.6 1 calc R U P C 1
C11 C 0.4911(12) -0.0610(13) 0.8467(7) 0.109(5) Uiso 0.6 1 d D . P C 1
H11A H 0.517921 -0.014300 0.868217 0.164 Uiso 0.6 1 calc R U P C 1
H11B H 0.451085 -0.029962 0.824734 0.164 Uiso 0.6 1 calc R U P C 1
H11C H 0.465872 -0.107869 0.866197 0.164 Uiso 0.6 1 calc R U P C 1
C12 C 0.5351(7) 0.0234(11) 0.7224(5) 0.163(7) Uani 1 1 d D . . . .
H12 H 0.564441 0.079060 0.711208 0.196 Uiso 0.6 1 calc R U P D 1
H12A H 0.514233 0.081342 0.737141 0.196 Uiso 0.4 1 calc R U P E 2
C11A C 0.8132(6) 0.3950(9) 1.0419(4) 0.106(4) Uani 1 1 d . . . . .
C12A C 0.8803(9) 0.4498(10) 1.0249(4) 0.150(6) Uani 1 1 d . . . F 7
H12B H 0.917383 0.406971 1.010956 0.225 Uiso 1 1 d R U . F 7
H12C H 0.860833 0.495461 1.000247 0.225 Uiso 1 1 d R U . F 7
H12D H 0.907013 0.482731 1.052675 0.225 Uiso 1 1 d R U . F 7
C13A C 0.7469(9) 0.4563(15) 1.0535(8) 0.320(17) Uani 1 1 d . . . . .
H13A H 0.704291 0.417655 1.064508 0.480 Uiso 1 1 calc R U . . .
H13B H 0.765145 0.500370 1.079244 0.480 Uiso 1 1 calc R U . . .
H13C H 0.727530 0.491304 1.024396 0.480 Uiso 1 1 calc R U . . .
C14A C 0.8471(9) 0.3442(12) 1.0879(4) 0.171(7) Uani 1 1 d . . . . .
H14A H 0.890794 0.303856 1.080063 0.256 Uiso 1 1 calc R U . . .
H14B H 0.866172 0.390499 1.112364 0.256 Uiso 1 1 calc R U . . .
H14C H 0.805894 0.305784 1.100791 0.256 Uiso 1 1 calc R U . . .
C0AA C 0.4591(8) 0.0672(13) 0.7376(7) 0.109(6) Uani 0.6 1 d D . P G 1
H0AA H 0.470802 0.104893 0.766987 0.164 Uiso 0.6 1 calc R U P G 1
H0AB H 0.435906 0.107317 0.711392 0.164 Uiso 0.6 1 calc R U P G 1
H0AC H 0.421810 0.017382 0.744225 0.164 Uiso 0.6 1 calc R U P G 1
C1AA C 0.5773(18) 0.0644(16) 0.6769(6) 0.137(14) Uani 0.4 1 d D . P G 2
H1AA H 0.621224 0.104970 0.688687 0.205 Uiso 0.4 1 calc R U P G 2
H1AB H 0.597197 0.012376 0.658219 0.205 Uiso 0.4 1 calc R U P G 2
H1AC H 0.539147 0.100787 0.656065 0.205 Uiso 0.4 1 calc R U P G 2
C13 C 0.4619(17) -0.045(2) 0.7203(12) 0.136(11) Uiso 0.4 1 d D . P G 2
H13D H 0.448536 -0.058563 0.753399 0.204 Uiso 0.4 1 calc R U P G 2
H13E H 0.416844 -0.015037 0.702049 0.204 Uiso 0.4 1 calc R U P G 2
H13F H 0.474895 -0.103448 0.704203 0.204 Uiso 0.4 1 calc R U P G 2
C14 C 0.5517(11) -0.1097(11) 0.8167(6) 0.096(4) Uiso 0.6 1 d D . P C 1
H14 H 0.591579 -0.145799 0.837806 0.115 Uiso 0.6 1 calc R U P C 1
C5AA C 0.578(2) -0.167(2) 0.8274(13) 0.158(15) Uiso 0.4 1 d D . P C 2
H5AA H 0.598554 -0.196992 0.799090 0.237 Uiso 0.4 1 calc R U P C 2
H5AB H 0.622190 -0.144481 0.849402 0.237 Uiso 0.4 1 calc R U P C 2
H5AC H 0.547447 -0.212813 0.844423 0.237 Uiso 0.4 1 calc R U P C 2
C4AA C 0.5264(14) -0.0860(17) 0.8110(9) 0.096(4) Uiso 0.4 1 d D . P C 2
H4AA H 0.486131 -0.113402 0.786671 0.115 Uiso 0.4 1 calc R U P C 2
C15 C 0.5263(19) -0.035(2) 0.6786(11) 0.205(13) Uiso 0.6 1 d . . P G 1
H15A H 0.577840 -0.060103 0.671782 0.308 Uiso 0.6 1 calc R U P G 1
H15B H 0.490532 -0.087454 0.683883 0.308 Uiso 0.6 1 calc R U P G 1
H15C H 0.504627 0.002480 0.651049 0.308 Uiso 0.6 1 calc R U P G 1
C1A C 0.4809(18) -0.017(2) 0.8401(11) 0.109(5) Uiso 0.4 1 d D . P C 2
H1AD H 0.452897 0.027449 0.817925 0.164 Uiso 0.4 1 calc R U P C 2
H1AE H 0.442863 -0.051667 0.858031 0.164 Uiso 0.4 1 calc R U P C 2
H1AF H 0.517606 0.016666 0.863011 0.164 Uiso 0.4 1 calc R U P C 2
H H 0.757(3) 0.254(3) 0.8839(15) 0.018(11) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.374(7) . ?
C1 N1 1.381(9) . ?
C1 Ti1 2.267(7) . ?
C2 C9 1.212(11) . ?
C2 Ti2 2.150(8) . ?
C3 N1 1.464(9) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C8 1.502(11) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C7 1.488(10) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 N2 1.457(9) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.341(11) . ?
C7 N2 1.411(10) . ?
C8 N1 1.394(9) . ?
C9 C11A 1.496(12) . ?
C16 C17 1.400(9) . ?
C16 C20 1.428(9) . ?
C16 Ti1 2.451(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.432(10) . ?
C17 Ti1 2.351(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.468(8) . ?
C18 Si4 1.895(7) . ?
C18 Ti1 2.324(7) . ?
C19 C23 1.443(9) . ?
C19 C20 1.448(9) . ?
C19 Ti1 2.424(6) . ?
C19 Ti2 2.523(6) . ?
C20 C21 1.448(7) . ?
C20 Ti2 2.466(6) . ?
C20 Ti1 2.583(5) . ?
C21 C22 1.422(9) . ?
C21 Si3 1.878(6) . ?
C21 Ti2 2.395(5) . ?
C22 C23 1.399(9) . ?
C22 Ti2 2.356(6) . ?
C22 H22 0.9500 . ?
C23 Ti2 2.406(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.404(10) . ?
C24 C28 1.424(9) . ?
C24 Ti2 2.351(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.431(8) . ?
C25 Ti2 2.441(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.439(9) . ?
C26 C29 1.446(8) . ?
C26 Ti1 2.514(6) . ?
C26 Ti2 2.523(5) . ?
C27 C31 1.442(8) . ?
C27 C28 1.472(8) . ?
C27 Ti2 2.429(6) . ?
C27 Ti1 2.530(7) . ?
C28 Si2 1.869(8) . ?
C28 Ti2 2.339(7) . ?
C29 C30 1.420(9) . ?
C29 Si1 1.877(6) . ?
C29 Ti1 2.426(5) . ?
C30 C31 1.402(9) . ?
C30 Ti1 2.340(5) . ?
C30 H30 0.9500 . ?
C31 Ti1 2.358(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.541(11) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.562(12) . ?
C33 Si1 1.895(9) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.529(13) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.530(11) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 Si1 1.901(8) . ?
C37 H37 1.0000 . ?
C38A C39A 1.525(8) . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C39A C40A 1.489(9) . ?
C39A Si1 1.891(9) . ?
C39A H39A 1.0000 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C50 C51 1.536(12) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.518(11) . ?
C51 Si3 1.915(8) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.520(12) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.568(11) . ?
C54 Si3 1.899(7) . ?
C54 H54 1.0000 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.530(12) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.542(10) . ?
C57 Si3 1.875(9) . ?
C57 H57 1.0000 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.532(8) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.550(11) . ?
C60 Si2 1.905(7) . ?
C60 H60 1.0000 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.541(11) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.529(10) . ?
C63 Si2 1.908(7) . ?
C63 H63 1.0000 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.540(10) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.553(10) . ?
C66 Si2 1.900(6) . ?
C66 H66 1.0000 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
Si4 C12 1.835(12) . ?
Si4 C45 1.891(9) . ?
Si4 C4AA 1.976(16) . ?
Si4 C14 1.999(14) . ?
Ti1 Ti2 2.5753(14) . ?
Ti1 H 1.83(4) . ?
Ti2 H 1.81(5) . ?
C44 C45 1.622(14) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46A 1.512(13) . ?
C45 H45 1.0000 . ?
C46A H46A 0.9800 . ?
C46A H46B 0.9800 . ?
C46A H46C 0.9800 . ?
C10 C14 1.569(16) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C14 1.543(15) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C15 1.47(3) . ?
C12 C0AA 1.529(15) . ?
C12 C13 1.580(19) . ?
C12 C1AA 1.609(18) . ?
C12 H12 1.0000 . ?
C12 H12A 1.0000 . ?
C11A C13A 1.485(15) . ?
C11A C12A 1.492(15) . ?
C11A C14A 1.533(17) . ?
C12A H12B 0.9805 . ?
C12A H12C 0.9793 . ?
C12A H12D 0.9798 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C0AA H0AA 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
C1AA H1AA 0.9800 . ?
C1AA H1AB 0.9800 . ?
C1AA H1AC 0.9800 . ?
C13 H13D 0.9800 . ?
C13 H13E 0.9800 . ?
C13 H13F 0.9800 . ?
C14 H14 1.0000 . ?
C5AA C4AA 1.500(18) . ?
C5AA H5AA 0.9800 . ?
C5AA H5AB 0.9800 . ?
C5AA H5AC 0.9800 . ?
C4AA C1A 1.520(17) . ?
C4AA H4AA 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C1A H1AD 0.9800 . ?
C1A H1AE 0.9800 . ?
C1A H1AF 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
N2 C1 N1 101.7(6) . . ?
N2 C1 Ti1 124.8(5) . . ?
N1 C1 Ti1 133.4(4) . . ?
C9 C2 Ti2 173.7(6) . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C8 C4 H4A 109.5 . . ?
C8 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C8 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C7 C5 H5A 109.5 . . ?
C7 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C7 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 N2 105.3(6) . . ?
C8 C7 C5 131.5(9) . . ?
N2 C7 C5 123.1(8) . . ?
C7 C8 N1 107.7(7) . . ?
C7 C8 C4 130.4(8) . . ?
N1 C8 C4 122.0(7) . . ?
C2 C9 C11A 176.8(9) . . ?
C17 C16 C20 107.4(6) . . ?
C17 C16 Ti1 69.2(3) . . ?
C20 C16 Ti1 78.7(3) . . ?
C17 C16 H16 126.3 . . ?
C20 C16 H16 126.3 . . ?
Ti1 C16 H16 117.8 . . ?
C16 C17 C18 112.3(5) . . ?
C16 C17 Ti1 77.0(3) . . ?
C18 C17 Ti1 71.1(3) . . ?
C16 C17 H17 123.8 . . ?
C18 C17 H17 123.8 . . ?
Ti1 C17 H17 119.5 . . ?
C17 C18 C19 103.5(6) . . ?
C17 C18 Si4 119.0(4) . . ?
C19 C18 Si4 125.8(5) . . ?
C17 C18 Ti1 73.2(4) . . ?
C19 C18 Ti1 75.8(4) . . ?
Si4 C18 Ti1 145.3(3) . . ?
C23 C19 C20 107.1(5) . . ?
C23 C19 C18 143.2(7) . . ?
C20 C19 C18 109.2(6) . . ?
C23 C19 Ti1 125.4(4) . . ?
C20 C19 Ti1 79.3(4) . . ?
C18 C19 Ti1 68.3(3) . . ?
C23 C19 Ti2 68.6(4) . . ?
C20 C19 Ti2 71.0(3) . . ?
C18 C19 Ti2 130.1(4) . . ?
Ti1 C19 Ti2 62.70(15) . . ?
C16 C20 C19 107.0(5) . . ?
C16 C20 C21 143.4(6) . . ?
C19 C20 C21 109.4(6) . . ?
C16 C20 Ti2 124.1(4) . . ?
C19 C20 Ti2 75.3(3) . . ?
C21 C20 Ti2 70.0(3) . . ?
C16 C20 Ti1 68.5(3) . . ?
C19 C20 Ti1 67.3(3) . . ?
C21 C20 Ti1 130.5(4) . . ?
Ti2 C20 Ti1 61.28(13) . . ?
C22 C21 C20 104.0(5) . . ?
C22 C21 Si3 123.0(4) . . ?
C20 C21 Si3 124.5(5) . . ?
C22 C21 Ti2 71.1(3) . . ?
C20 C21 Ti2 75.4(3) . . ?
Si3 C21 Ti2 143.3(4) . . ?
C23 C22 C21 113.1(5) . . ?
C23 C22 Ti2 74.9(4) . . ?
C21 C22 Ti2 74.1(3) . . ?
C23 C22 H22 123.4 . . ?
C21 C22 H22 123.4 . . ?
Ti2 C22 H22 119.0 . . ?
C22 C23 C19 106.2(6) . . ?
C22 C23 Ti2 70.9(4) . . ?
C19 C23 Ti2 77.5(4) . . ?
C22 C23 H23 126.9 . . ?
C19 C23 H23 126.9 . . ?
Ti2 C23 H23 116.9 . . ?
C25 C24 C28 113.6(5) . . ?
C25 C24 Ti2 76.5(4) . . ?
C28 C24 Ti2 71.8(4) . . ?
C25 C24 H24 123.2 . . ?
C28 C24 H24 123.2 . . ?
Ti2 C24 H24 119.8 . . ?
C24 C25 C26 106.2(6) . . ?
C24 C25 Ti2 69.5(3) . . ?
C26 C25 Ti2 76.4(3) . . ?
C24 C25 H25 126.9 . . ?
C26 C25 H25 126.9 . . ?
Ti2 C25 H25 119.2 . . ?
C25 C26 C27 107.7(6) . . ?
C25 C26 C29 142.0(6) . . ?
C27 C26 C29 109.9(5) . . ?
C25 C26 Ti1 127.5(4) . . ?
C27 C26 Ti1 74.0(3) . . ?
C29 C26 Ti1 69.7(3) . . ?
C25 C26 Ti2 70.1(3) . . ?
C27 C26 Ti2 69.6(3) . . ?
C29 C26 Ti2 129.3(4) . . ?
Ti1 C26 Ti2 61.51(13) . . ?
C26 C27 C31 106.5(5) . . ?
C26 C27 C28 109.5(5) . . ?
C31 C27 C28 143.7(7) . . ?
C26 C27 Ti2 76.7(3) . . ?
C31 C27 Ti2 125.1(4) . . ?
C28 C27 Ti2 68.7(3) . . ?
C26 C27 Ti1 72.8(4) . . ?
C31 C27 Ti1 66.4(4) . . ?
C28 C27 Ti1 129.2(4) . . ?
Ti2 C27 Ti1 62.54(16) . . ?
C24 C28 C27 102.7(6) . . ?
C24 C28 Si2 121.2(5) . . ?
C27 C28 Si2 130.1(5) . . ?
C24 C28 Ti2 72.8(4) . . ?
C27 C28 Ti2 75.4(4) . . ?
Si2 C28 Ti2 136.5(3) . . ?
C30 C29 C26 104.2(5) . . ?
C30 C29 Si1 125.2(4) . . ?
C26 C29 Si1 124.3(4) . . ?
C30 C29 Ti1 69.4(3) . . ?
C26 C29 Ti1 76.3(3) . . ?
Si1 C29 Ti1 140.5(4) . . ?
C31 C30 C29 112.2(5) . . ?
C31 C30 Ti1 73.4(3) . . ?
C29 C30 Ti1 76.0(3) . . ?
C31 C30 H30 123.9 . . ?
C29 C30 H30 123.9 . . ?
Ti1 C30 H30 118.2 . . ?
C30 C31 C27 106.9(6) . . ?
C30 C31 Ti1 71.9(4) . . ?
C27 C31 Ti1 79.5(4) . . ?
C30 C31 H31 126.6 . . ?
C27 C31 H31 126.6 . . ?
Ti1 C31 H31 114.4 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C32 C33 C34 110.0(9) . . ?
C32 C33 Si1 113.2(6) . . ?
C34 C33 Si1 115.0(7) . . ?
C32 C33 H33 105.9 . . ?
C34 C33 H33 105.9 . . ?
Si1 C33 H33 105.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C37 C35 H35A 109.5 . . ?
C37 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C37 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 C36 108.4(8) . . ?
C35 C37 Si1 114.8(6) . . ?
C36 C37 Si1 116.3(7) . . ?
C35 C37 H37 105.4 . . ?
C36 C37 H37 105.4 . . ?
Si1 C37 H37 105.4 . . ?
C39A C38A H38A 109.5 . . ?
C39A C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
C39A C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C40A C39A C38A 117.7(8) . . ?
C40A C39A Si1 119.1(7) . . ?
C38A C39A Si1 114.9(7) . . ?
C40A C39A H39A 99.7 . . ?
C38A C39A H39A 99.7 . . ?
Si1 C39A H39A 99.7 . . ?
C39A C40A H40A 109.5 . . ?
C39A C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
C39A C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C50 109.6(9) . . ?
C52 C51 Si3 112.3(6) . . ?
C50 C51 Si3 113.1(6) . . ?
C52 C51 H51 107.2 . . ?
C50 C51 H51 107.2 . . ?
Si3 C51 H51 107.2 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C53 C54 C55 108.8(7) . . ?
C53 C54 Si3 116.8(6) . . ?
C55 C54 Si3 111.3(6) . . ?
C53 C54 H54 106.4 . . ?
C55 C54 H54 106.4 . . ?
Si3 C54 H54 106.4 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 H56A 109.5 . . ?
C57 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C57 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C56 C57 C58 109.8(8) . . ?
C56 C57 Si3 114.1(6) . . ?
C58 C57 Si3 113.4(6) . . ?
C56 C57 H57 106.3 . . ?
C58 C57 H57 106.3 . . ?
Si3 C57 H57 106.3 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C59 C60 C61 108.8(6) . . ?
C59 C60 Si2 113.5(5) . . ?
C61 C60 Si2 116.8(5) . . ?
C59 C60 H60 105.6 . . ?
C61 C60 H60 105.6 . . ?
Si2 C60 H60 105.6 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 H62A 109.5 . . ?
C63 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C63 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 C62 109.7(6) . . ?
C64 C63 Si2 113.3(5) . . ?
C62 C63 Si2 114.8(6) . . ?
C64 C63 H63 106.1 . . ?
C62 C63 H63 106.1 . . ?
Si2 C63 H63 106.1 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 H65A 109.5 . . ?
C66 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C66 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C65 C66 C67 109.6(6) . . ?
C65 C66 Si2 114.3(5) . . ?
C67 C66 Si2 113.4(5) . . ?
C65 C66 H66 106.3 . . ?
C67 C66 H66 106.3 . . ?
Si2 C66 H66 106.3 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C1 N1 C8 112.2(6) . . ?
C1 N1 C3 124.6(6) . . ?
C8 N1 C3 123.0(7) . . ?
C1 N2 C7 113.1(6) . . ?
C1 N2 C6 124.2(6) . . ?
C7 N2 C6 122.7(6) . . ?
C29 Si1 C39A 107.0(4) . . ?
C29 Si1 C33 114.2(3) . . ?
C39A Si1 C33 108.3(4) . . ?
C29 Si1 C37 103.8(3) . . ?
C39A Si1 C37 114.3(5) . . ?
C33 Si1 C37 109.4(4) . . ?
C28 Si2 C66 110.7(3) . . ?
C28 Si2 C60 108.4(3) . . ?
C66 Si2 C60 110.6(3) . . ?
C28 Si2 C63 105.4(3) . . ?
C66 Si2 C63 108.4(3) . . ?
C60 Si2 C63 113.3(3) . . ?
C57 Si3 C21 110.4(3) . . ?
C57 Si3 C54 110.6(4) . . ?
C21 Si3 C54 114.1(3) . . ?
C57 Si3 C51 105.8(4) . . ?
C21 Si3 C51 104.9(3) . . ?
C54 Si3 C51 110.6(4) . . ?
C12 Si4 C45 113.1(6) . . ?
C12 Si4 C18 107.0(5) . . ?
C45 Si4 C18 114.7(4) . . ?
C12 Si4 C4AA 99.9(10) . . ?
C45 Si4 C4AA 115.9(8) . . ?
C18 Si4 C4AA 104.7(8) . . ?
C12 Si4 C14 114.0(8) . . ?
C45 Si4 C14 101.6(7) . . ?
C18 Si4 C14 106.3(5) . . ?
C1 Ti1 C18 116.2(2) . . ?
C1 Ti1 C30 94.6(2) . . ?
C18 Ti1 C30 108.7(2) . . ?
C1 Ti1 C17 83.0(2) . . ?
C18 Ti1 C17 35.7(2) . . ?
C30 Ti1 C17 127.1(2) . . ?
C1 Ti1 C31 128.4(2) . . ?
C18 Ti1 C31 84.6(2) . . ?
C30 Ti1 C31 34.7(2) . . ?
C17 Ti1 C31 116.3(2) . . ?
C1 Ti1 C19 135.4(2) . . ?
C18 Ti1 C19 35.93(19) . . ?
C30 Ti1 C19 123.9(2) . . ?
C17 Ti1 C19 56.9(2) . . ?
C31 Ti1 C19 89.8(2) . . ?
C1 Ti1 C29 84.4(2) . . ?
C18 Ti1 C29 142.0(2) . . ?
C30 Ti1 C29 34.6(2) . . ?
C17 Ti1 C29 156.4(2) . . ?
C31 Ti1 C29 58.6(2) . . ?
C19 Ti1 C29 140.0(2) . . ?
C1 Ti1 C16 79.5(2) . . ?
C18 Ti1 C16 59.0(2) . . ?
C30 Ti1 C16 160.2(2) . . ?
C17 Ti1 C16 33.8(2) . . ?
C31 Ti1 C16 142.7(2) . . ?
C19 Ti1 C16 56.6(2) . . ?
C29 Ti1 C16 158.6(3) . . ?
C1 Ti1 C26 111.1(2) . . ?
C18 Ti1 C26 131.4(2) . . ?
C30 Ti1 C26 55.42(19) . . ?
C17 Ti1 C26 165.9(2) . . ?
C31 Ti1 C26 56.5(2) . . ?
C19 Ti1 C26 109.4(2) . . ?
C29 Ti1 C26 33.99(19) . . ?
C16 Ti1 C26 144.35(18) . . ?
C1 Ti1 C27 141.2(2) . . ?
C18 Ti1 C27 98.4(2) . . ?
C30 Ti1 C27 55.80(19) . . ?
C17 Ti1 C27 133.8(2) . . ?
C31 Ti1 C27 34.09(18) . . ?
C19 Ti1 C27 83.1(2) . . ?
C29 Ti1 C27 56.9(2) . . ?
C16 Ti1 C27 136.8(2) . . ?
C26 Ti1 C27 33.1(2) . . ?
C1 Ti1 Ti2 130.39(16) . . ?
C18 Ti1 Ti2 96.02(15) . . ?
C30 Ti1 Ti2 110.36(15) . . ?
C17 Ti1 Ti2 110.81(14) . . ?
C31 Ti1 Ti2 89.12(14) . . ?
C19 Ti1 Ti2 60.52(14) . . ?
C29 Ti1 Ti2 92.59(15) . . ?
C16 Ti1 Ti2 87.39(13) . . ?
C26 Ti1 Ti2 59.42(13) . . ?
C27 Ti1 Ti2 56.81(13) . . ?
C1 Ti1 C20 108.8(2) . . ?
C18 Ti1 C20 57.7(2) . . ?
C30 Ti1 C20 156.3(2) . . ?
C17 Ti1 C20 54.77(18) . . ?
C31 Ti1 C20 121.6(2) . . ?
C19 Ti1 C20 33.4(2) . . ?
C29 Ti1 C20 148.8(2) . . ?
C16 Ti1 C20 32.82(19) . . ?
C26 Ti1 C20 116.53(18) . . ?
C27 Ti1 C20 104.39(19) . . ?
Ti2 Ti1 C20 57.12(13) . . ?
C1 Ti1 H 85.7(14) . . ?
C18 Ti1 H 124.7(13) . . ?
C30 Ti1 H 120.0(14) . . ?
C17 Ti1 H 112.6(14) . . ?
C31 Ti1 H 122.2(14) . . ?
C19 Ti1 H 92.2(13) . . ?
C29 Ti1 H 86.2(13) . . ?
C16 Ti1 H 78.7(14) . . ?
C26 Ti1 H 68.7(14) . . ?
C27 Ti1 H 88.9(14) . . ?
Ti2 Ti1 H 44.8(14) . . ?
C20 Ti1 H 67.4(13) . . ?
C2 Ti2 C28 122.6(2) . . ?
C2 Ti2 C24 88.1(3) . . ?
C28 Ti2 C24 35.4(2) . . ?
C2 Ti2 C22 100.5(3) . . ?
C28 Ti2 C22 102.1(2) . . ?
C24 Ti2 C22 120.0(2) . . ?
C2 Ti2 C21 84.2(2) . . ?
C28 Ti2 C21 136.1(2) . . ?
C24 Ti2 C21 150.1(2) . . ?
C22 Ti2 C21 34.8(2) . . ?
C2 Ti2 C23 134.6(2) . . ?
C28 Ti2 C23 79.5(2) . . ?
C24 Ti2 C23 110.6(2) . . ?
C22 Ti2 C23 34.1(2) . . ?
C21 Ti2 C23 58.7(2) . . ?
C2 Ti2 C27 135.0(2) . . ?
C28 Ti2 C27 35.9(2) . . ?
C24 Ti2 C27 56.5(2) . . ?
C22 Ti2 C27 120.3(2) . . ?
C21 Ti2 C27 140.4(2) . . ?
C23 Ti2 C27 87.3(2) . . ?
C2 Ti2 C25 78.2(2) . . ?
C28 Ti2 C25 59.3(2) . . ?
C24 Ti2 C25 34.0(2) . . ?
C22 Ti2 C25 153.5(2) . . ?
C21 Ti2 C25 162.0(2) . . ?
C23 Ti2 C25 138.5(2) . . ?
C27 Ti2 C25 56.8(2) . . ?
C2 Ti2 C20 106.9(2) . . ?
C28 Ti2 C20 129.4(2) . . ?
C24 Ti2 C20 164.8(2) . . ?
C22 Ti2 C20 55.9(2) . . ?
C21 Ti2 C20 34.63(18) . . ?
C23 Ti2 C20 57.0(2) . . ?
C27 Ti2 C20 111.23(19) . . ?
C25 Ti2 C20 150.2(2) . . ?
C2 Ti2 C26 104.8(2) . . ?
C28 Ti2 C26 58.4(2) . . ?
C24 Ti2 C26 55.3(2) . . ?
C22 Ti2 C26 153.8(2) . . ?
C21 Ti2 C26 154.4(2) . . ?
C23 Ti2 C26 120.0(2) . . ?
C27 Ti2 C26 33.7(2) . . ?
C25 Ti2 C26 33.45(18) . . ?
C20 Ti2 C26 120.68(19) . . ?
C2 Ti2 C19 139.7(2) . . ?
C28 Ti2 C19 95.7(2) . . ?
C24 Ti2 C19 131.1(2) . . ?
C22 Ti2 C19 55.39(19) . . ?
C21 Ti2 C19 57.39(19) . . ?
C23 Ti2 C19 33.9(2) . . ?
C27 Ti2 C19 83.17(18) . . ?
C25 Ti2 C19 138.45(19) . . ?
C20 Ti2 C19 33.7(2) . . ?
C26 Ti2 C19 106.03(18) . . ?
C2 Ti2 Ti1 123.6(2) . . ?
C28 Ti2 Ti1 95.57(13) . . ?
C24 Ti2 Ti1 112.34(14) . . ?
C22 Ti2 Ti1 110.97(15) . . ?
C21 Ti2 Ti1 95.85(14) . . ?
C23 Ti2 Ti1 88.11(14) . . ?
C27 Ti2 Ti1 60.65(15) . . ?
C25 Ti2 Ti1 90.71(15) . . ?
C20 Ti2 Ti1 61.60(13) . . ?
C26 Ti2 Ti1 59.08(14) . . ?
C19 Ti2 Ti1 56.78(14) . . ?
C2 Ti2 H 78.4(14) . . ?
C28 Ti2 H 126.1(13) . . ?
C24 Ti2 H 116.2(14) . . ?
C22 Ti2 H 123.7(14) . . ?
C21 Ti2 H 90.5(13) . . ?
C23 Ti2 H 123.0(14) . . ?
C27 Ti2 H 92.5(13) . . ?
C25 Ti2 H 82.3(14) . . ?
C20 Ti2 H 70.5(14) . . ?
C26 Ti2 H 68.6(13) . . ?
C19 Ti2 H 89.4(14) . . ?
Ti1 Ti2 H 45.2(14) . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46A C45 C44 116.4(11) . . ?
C46A C45 Si4 114.7(8) . . ?
C44 C45 Si4 109.4(7) . . ?
C46A C45 H45 105.0 . . ?
C44 C45 H45 105.0 . . ?
Si4 C45 H45 105.0 . . ?
C45 C46A H46A 109.5 . . ?
C45 C46A H46B 109.5 . . ?
H46A C46A H46B 109.5 . . ?
C45 C46A H46C 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
C14 C10 H10A 109.5 . . ?
C14 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C14 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14 C11 H11A 109.5 . . ?
C14 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C14 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C15 C12 C0AA 115.4(16) . . ?
C13 C12 C1AA 126.8(17) . . ?
C15 C12 Si4 115.0(16) . . ?
C0AA C12 Si4 115.8(12) . . ?
C13 C12 Si4 104.4(16) . . ?
C1AA C12 Si4 114.8(10) . . ?
C15 C12 H12 102.6 . . ?
C0AA C12 H12 102.6 . . ?
Si4 C12 H12 102.6 . . ?
C13 C12 H12A 102.5 . . ?
C1AA C12 H12A 102.5 . . ?
Si4 C12 H12A 102.5 . . ?
C13A C11A C12A 112.1(15) . . ?
C13A C11A C9 111.6(8) . . ?
C12A C11A C9 109.5(8) . . ?
C13A C11A C14A 109.8(13) . . ?
C12A C11A C14A 105.3(10) . . ?
C9 C11A C14A 108.3(11) . . ?
C11A C12A H12B 109.5 . . ?
C11A C12A H12C 110.1 . . ?
H12B C12A H12C 109.5 . . ?
C11A C12A H12D 108.8 . . ?
H12B C12A H12D 109.4 . . ?
H12C C12A H12D 109.5 . . ?
C11A C13A H13A 109.5 . . ?
C11A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C11A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C11A C14A H14A 109.5 . . ?
C11A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C11A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C12 C0AA H0AA 109.5 . . ?
C12 C0AA H0AB 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
C12 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C12 C1AA H1AA 109.5 . . ?
C12 C1AA H1AB 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
C12 C1AA H1AC 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
C12 C13 H13D 109.5 . . ?
C12 C13 H13E 109.5 . . ?
H13D C13 H13E 109.5 . . ?
C12 C13 H13F 109.5 . . ?
H13D C13 H13F 109.5 . . ?
H13E C13 H13F 109.5 . . ?
C11 C14 C10 96.0(14) . . ?
C11 C14 Si4 113.5(12) . . ?
C10 C14 Si4 111.2(11) . . ?
C11 C14 H14 111.7 . . ?
C10 C14 H14 111.7 . . ?
Si4 C14 H14 111.7 . . ?
C4AA C5AA H5AA 109.5 . . ?
C4AA C5AA H5AB 109.5 . . ?
H5AA C5AA H5AB 109.5 . . ?
C4AA C5AA H5AC 109.5 . . ?
H5AA C5AA H5AC 109.5 . . ?
H5AB C5AA H5AC 109.5 . . ?
C5AA C4AA C1A 131(2) . . ?
C5AA C4AA Si4 96.8(19) . . ?
C1A C4AA Si4 112.6(17) . . ?
C5AA C4AA H4AA 104.8 . . ?
C1A C4AA H4AA 104.8 . . ?
Si4 C4AA H4AA 104.8 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C4AA C1A H1AD 109.5 . . ?
C4AA C1A H1AE 109.5 . . ?
H1AD C1A H1AE 109.5 . . ?
C4AA C1A H1AF 109.5 . . ?
H1AD C1A H1AF 109.5 . . ?
H1AE C1A H1AF 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
N2 C7 C8 N1 -1.2(8) . . . . ?
C5 C7 C8 N1 -179.2(8) . . . . ?
N2 C7 C8 C4 178.7(8) . . . . ?
C5 C7 C8 C4 0.6(15) . . . . ?
C20 C16 C17 C18 -7.1(7) . . . . ?
Ti1 C16 C17 C18 63.0(4) . . . . ?
C20 C16 C17 Ti1 -70.2(4) . . . . ?
C16 C17 C18 C19 3.7(6) . . . . ?
Ti1 C17 C18 C19 70.3(4) . . . . ?
C16 C17 C18 Si4 148.8(4) . . . . ?
Ti1 C17 C18 Si4 -144.6(4) . . . . ?
C16 C17 C18 Ti1 -66.6(4) . . . . ?
C17 C18 C19 C23 171.0(7) . . . . ?
Si4 C18 C19 C23 29.1(10) . . . . ?
Ti1 C18 C19 C23 -120.6(8) . . . . ?
C17 C18 C19 C20 1.1(6) . . . . ?
Si4 C18 C19 C20 -140.8(5) . . . . ?
Ti1 C18 C19 C20 69.5(4) . . . . ?
C17 C18 C19 Ti1 -68.4(4) . . . . ?
Si4 C18 C19 Ti1 149.7(5) . . . . ?
C17 C18 C19 Ti2 -79.9(6) . . . . ?
Si4 C18 C19 Ti2 138.2(4) . . . . ?
Ti1 C18 C19 Ti2 -11.4(5) . . . . ?
C17 C16 C20 C19 7.4(6) . . . . ?
Ti1 C16 C20 C19 -56.3(4) . . . . ?
C17 C16 C20 C21 -166.5(8) . . . . ?
Ti1 C16 C20 C21 129.7(9) . . . . ?
C17 C16 C20 Ti2 90.9(6) . . . . ?
Ti1 C16 C20 Ti2 27.2(4) . . . . ?
C17 C16 C20 Ti1 63.7(4) . . . . ?
C23 C19 C20 C16 -179.0(5) . . . . ?
C18 C19 C20 C16 -5.3(6) . . . . ?
Ti1 C19 C20 C16 57.1(4) . . . . ?
Ti2 C19 C20 C16 121.7(4) . . . . ?
C23 C19 C20 C21 -2.8(7) . . . . ?
C18 C19 C20 C21 170.9(5) . . . . ?
Ti1 C19 C20 C21 -126.7(5) . . . . ?
Ti2 C19 C20 C21 -62.1(4) . . . . ?
C23 C19 C20 Ti2 59.4(4) . . . . ?
C18 C19 C20 Ti2 -127.0(4) . . . . ?
Ti1 C19 C20 Ti2 -64.62(12) . . . . ?
C23 C19 C20 Ti1 124.0(4) . . . . ?
C18 C19 C20 Ti1 -62.3(4) . . . . ?
Ti2 C19 C20 Ti1 64.62(12) . . . . ?
C16 C20 C21 C22 173.6(8) . . . . ?
C19 C20 C21 C22 -0.3(7) . . . . ?
Ti2 C20 C21 C22 -65.8(4) . . . . ?
Ti1 C20 C21 C22 -76.5(7) . . . . ?
C16 C20 C21 Si3 25.1(13) . . . . ?
C19 C20 C21 Si3 -148.7(5) . . . . ?
Ti2 C20 C21 Si3 145.8(6) . . . . ?
Ti1 C20 C21 Si3 135.0(4) . . . . ?
C16 C20 C21 Ti2 -120.6(9) . . . . ?
C19 C20 C21 Ti2 65.5(4) . . . . ?
Ti1 C20 C21 Ti2 -10.7(5) . . . . ?
C20 C21 C22 C23 3.5(7) . . . . ?
Si3 C21 C22 C23 152.5(5) . . . . ?
Ti2 C21 C22 C23 -65.4(5) . . . . ?
C20 C21 C22 Ti2 68.9(4) . . . . ?
Si3 C21 C22 Ti2 -142.1(5) . . . . ?
C21 C22 C23 C19 -5.2(7) . . . . ?
Ti2 C22 C23 C19 -70.2(4) . . . . ?
C21 C22 C23 Ti2 64.9(5) . . . . ?
C20 C19 C23 C22 4.7(6) . . . . ?
C18 C19 C23 C22 -165.3(7) . . . . ?
Ti1 C19 C23 C22 93.6(5) . . . . ?
Ti2 C19 C23 C22 65.6(4) . . . . ?
C20 C19 C23 Ti2 -60.9(4) . . . . ?
C18 C19 C23 Ti2 129.1(8) . . . . ?
Ti1 C19 C23 Ti2 28.0(4) . . . . ?
C28 C24 C25 C26 -5.3(7) . . . . ?
Ti2 C24 C25 C26 -68.3(4) . . . . ?
C28 C24 C25 Ti2 63.0(4) . . . . ?
C24 C25 C26 C27 3.8(7) . . . . ?
Ti2 C25 C26 C27 -59.7(4) . . . . ?
C24 C25 C26 C29 -167.3(8) . . . . ?
Ti2 C25 C26 C29 129.2(9) . . . . ?
C24 C25 C26 Ti1 87.0(7) . . . . ?
Ti2 C25 C26 Ti1 23.5(5) . . . . ?
C24 C25 C26 Ti2 63.5(4) . . . . ?
C25 C26 C27 C31 -176.9(5) . . . . ?
C29 C26 C27 C31 -2.7(7) . . . . ?
Ti1 C26 C27 C31 58.1(4) . . . . ?
Ti2 C26 C27 C31 123.1(4) . . . . ?
C25 C26 C27 C28 -1.3(7) . . . . ?
C29 C26 C27 C28 172.9(5) . . . . ?
Ti1 C26 C27 C28 -126.3(4) . . . . ?
Ti2 C26 C27 C28 -61.3(4) . . . . ?
C25 C26 C27 Ti2 60.0(4) . . . . ?
C29 C26 C27 Ti2 -125.8(5) . . . . ?
Ti1 C26 C27 Ti2 -64.98(11) . . . . ?
C25 C26 C27 Ti1 125.0(4) . . . . ?
C29 C26 C27 Ti1 -60.8(4) . . . . ?
Ti2 C26 C27 Ti1 64.98(11) . . . . ?
C25 C24 C28 C27 4.4(7) . . . . ?
Ti2 C24 C28 C27 70.1(4) . . . . ?
C25 C24 C28 Si2 159.9(4) . . . . ?
Ti2 C24 C28 Si2 -134.4(4) . . . . ?
C25 C24 C28 Ti2 -65.7(5) . . . . ?
C26 C27 C28 C24 -1.7(6) . . . . ?
C31 C27 C28 C24 171.1(8) . . . . ?
Ti2 C27 C28 C24 -68.2(4) . . . . ?
Ti1 C27 C28 C24 -85.1(6) . . . . ?
C26 C27 C28 Si2 -154.1(4) . . . . ?
C31 C27 C28 Si2 18.7(12) . . . . ?
Ti2 C27 C28 Si2 139.5(5) . . . . ?
Ti1 C27 C28 Si2 122.5(5) . . . . ?
C26 C27 C28 Ti2 66.4(4) . . . . ?
C31 C27 C28 Ti2 -120.7(8) . . . . ?
Ti1 C27 C28 Ti2 -17.0(5) . . . . ?
C25 C26 C29 C30 170.3(8) . . . . ?
C27 C26 C29 C30 -0.7(7) . . . . ?
Ti1 C26 C29 C30 -64.2(4) . . . . ?
Ti2 C26 C29 C30 -80.1(7) . . . . ?
C25 C26 C29 Si1 17.2(12) . . . . ?
C27 C26 C29 Si1 -153.8(5) . . . . ?
Ti1 C26 C29 Si1 142.7(6) . . . . ?
Ti2 C26 C29 Si1 126.8(5) . . . . ?
C25 C26 C29 Ti1 -125.5(9) . . . . ?
C27 C26 C29 Ti1 63.5(4) . . . . ?
Ti2 C26 C29 Ti1 -15.9(5) . . . . ?
C26 C29 C30 C31 4.0(7) . . . . ?
Si1 C29 C30 C31 156.8(5) . . . . ?
Ti1 C29 C30 C31 -65.2(4) . . . . ?
C26 C29 C30 Ti1 69.2(4) . . . . ?
Si1 C29 C30 Ti1 -138.0(5) . . . . ?
C29 C30 C31 C27 -5.8(7) . . . . ?
Ti1 C30 C31 C27 -72.6(4) . . . . ?
C29 C30 C31 Ti1 66.8(5) . . . . ?
C26 C27 C31 C30 5.0(6) . . . . ?
C28 C27 C31 C30 -167.9(8) . . . . ?
Ti2 C27 C31 C30 90.2(5) . . . . ?
Ti1 C27 C31 C30 67.3(4) . . . . ?
C26 C27 C31 Ti1 -62.3(4) . . . . ?
C28 C27 C31 Ti1 124.8(8) . . . . ?
Ti2 C27 C31 Ti1 22.9(5) . . . . ?
N2 C1 N1 C8 -1.2(7) . . . . ?
Ti1 C1 N1 C8 177.8(5) . . . . ?
N2 C1 N1 C3 174.0(7) . . . . ?
Ti1 C1 N1 C3 -7.0(11) . . . . ?
C7 C8 N1 C1 1.6(8) . . . . ?
C4 C8 N1 C1 -178.3(7) . . . . ?
C7 C8 N1 C3 -173.7(7) . . . . ?
C4 C8 N1 C3 6.4(11) . . . . ?
N1 C1 N2 C7 0.5(7) . . . . ?
Ti1 C1 N2 C7 -178.7(4) . . . . ?
N1 C1 N2 C6 -177.1(6) . . . . ?
Ti1 C1 N2 C6 3.8(9) . . . . ?
C8 C7 N2 C1 0.5(8) . . . . ?
C5 C7 N2 C1 178.7(7) . . . . ?
C8 C7 N2 C6 178.0(6) . . . . ?
C5 C7 N2 C6 -3.7(11) . . . . ?
C30 C29 Si1 C39A 23.5(7) . . . . ?
C26 C29 Si1 C39A 171.0(6) . . . . ?
Ti1 C29 Si1 C39A -76.8(6) . . . . ?
C30 C29 Si1 C33 143.3(6) . . . . ?
C26 C29 Si1 C33 -69.2(7) . . . . ?
Ti1 C29 Si1 C33 43.0(6) . . . . ?
C30 C29 Si1 C37 -97.7(6) . . . . ?
C26 C29 Si1 C37 49.8(7) . . . . ?
Ti1 C29 Si1 C37 162.0(5) . . . . ?
C40A C39A Si1 C29 138.1(10) . . . . ?
C38A C39A Si1 C29 -74.3(9) . . . . ?
C40A C39A Si1 C33 14.6(12) . . . . ?
C38A C39A Si1 C33 162.2(8) . . . . ?
C40A C39A Si1 C37 -107.6(11) . . . . ?
C38A C39A Si1 C37 40.0(10) . . . . ?
C32 C33 Si1 C29 47.6(8) . . . . ?
C34 C33 Si1 C29 175.3(7) . . . . ?
C32 C33 Si1 C39A 166.6(7) . . . . ?
C34 C33 Si1 C39A -65.7(9) . . . . ?
C32 C33 Si1 C37 -68.2(7) . . . . ?
C34 C33 Si1 C37 59.5(8) . . . . ?
C24 C28 Si2 C66 65.2(5) . . . . ?
C27 C28 Si2 C66 -146.8(5) . . . . ?
Ti2 C28 Si2 C66 -32.6(5) . . . . ?
C24 C28 Si2 C60 -173.4(4) . . . . ?
C27 C28 Si2 C60 -25.3(6) . . . . ?
Ti2 C28 Si2 C60 88.8(4) . . . . ?
C24 C28 Si2 C63 -51.8(5) . . . . ?
C27 C28 Si2 C63 96.3(6) . . . . ?
Ti2 C28 Si2 C63 -149.6(4) . . . . ?
C65 C66 Si2 C28 -164.9(6) . . . . ?
C67 C66 Si2 C28 -38.3(6) . . . . ?
C65 C66 Si2 C60 74.9(6) . . . . ?
C67 C66 Si2 C60 -158.5(5) . . . . ?
C65 C66 Si2 C63 -49.8(7) . . . . ?
C67 C66 Si2 C63 76.8(6) . . . . ?
C56 C57 Si3 C21 -72.0(6) . . . . ?
C58 C57 Si3 C21 161.2(6) . . . . ?
C56 C57 Si3 C54 55.2(6) . . . . ?
C58 C57 Si3 C54 -71.5(8) . . . . ?
C56 C57 Si3 C51 175.0(5) . . . . ?
C58 C57 Si3 C51 48.2(7) . . . . ?
C22 C21 Si3 C57 -178.8(6) . . . . ?
C20 C21 Si3 C57 -36.1(7) . . . . ?
Ti2 C21 Si3 C57 78.1(6) . . . . ?
C22 C21 Si3 C54 55.9(7) . . . . ?
C20 C21 Si3 C54 -161.4(6) . . . . ?
Ti2 C21 Si3 C54 -47.1(7) . . . . ?
C22 C21 Si3 C51 -65.3(6) . . . . ?
C20 C21 Si3 C51 77.4(7) . . . . ?
Ti2 C21 Si3 C51 -168.4(5) . . . . ?
C53 C54 Si3 C57 -150.7(7) . . . . ?
C55 C54 Si3 C57 83.5(8) . . . . ?
C53 C54 Si3 C21 -25.4(9) . . . . ?
C55 C54 Si3 C21 -151.3(7) . . . . ?
C53 C54 Si3 C51 92.5(8) . . . . ?
C55 C54 Si3 C51 -33.3(9) . . . . ?
C17 C18 Si4 C12 -2.6(7) . . . . ?
C19 C18 Si4 C12 134.1(7) . . . . ?
Ti1 C18 Si4 C12 -105.3(8) . . . . ?
C17 C18 Si4 C45 123.8(6) . . . . ?
C19 C18 Si4 C45 -99.5(6) . . . . ?
Ti1 C18 Si4 C45 21.1(8) . . . . ?
C17 C18 Si4 C4AA -108.1(9) . . . . ?
C19 C18 Si4 C4AA 28.7(9) . . . . ?
Ti1 C18 Si4 C4AA 149.3(9) . . . . ?
C17 C18 Si4 C14 -124.8(7) . . . . ?
C19 C18 Si4 C14 11.9(8) . . . . ?
Ti1 C18 Si4 C14 132.6(8) . . . . ?
C12 Si4 C45 C46A -73.3(12) . . . . ?
C18 Si4 C45 C46A 163.6(10) . . . . ?
C14 Si4 C45 C46A 49.3(12) . . . . ?
C12 Si4 C45 C44 59.6(8) . . . . ?
C18 Si4 C45 C44 -63.5(7) . . . . ?
C4AA Si4 C45 C44 174.1(11) . . . . ?
C14 Si4 C45 C44 -177.7(8) . . . . ?
C45 Si4 C12 C15 27.9(18) . . . . ?
C18 Si4 C12 C15 155.2(16) . . . . ?
C14 Si4 C12 C15 -87.6(18) . . . . ?
C45 Si4 C12 C0AA 166.5(11) . . . . ?
C18 Si4 C12 C0AA -66.1(12) . . . . ?
C14 Si4 C12 C0AA 51.1(13) . . . . ?
C45 Si4 C12 C13 97.7(15) . . . . ?
C18 Si4 C12 C13 -134.9(14) . . . . ?
C4AA Si4 C12 C13 -26.1(17) . . . . ?
C45 Si4 C12 C1AA -45.4(13) . . . . ?
C18 Si4 C12 C1AA 81.9(12) . . . . ?
C4AA Si4 C12 C1AA -169.2(14) . . . . ?

_refine_diff_density_max         0.700
_refine_diff_density_min         -1.136
_refine_diff_density_rms         0.083

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

data_9
_database_code_depnum_ccdc_archive 'CCDC 1850109'
_audit_update_record             
;
2018-09-12 deposited with the CCDC.
2018-09-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        9
_chemical_name_common            9
_chemical_melting_point          ?
_chemical_formula_moiety         'C59 H105 Cl N2 Si4 Ti2'
_chemical_formula_sum            'C59 H105 Cl N2 Si4 Ti2'
_chemical_formula_weight         1085.05

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   15.863(4)
_cell_length_b                   20.452(4)
_cell_length_c                   20.552(5)
_cell_angle_alpha                79.849(19)
_cell_angle_beta                 77.59(2)
_cell_angle_gamma                76.639(19)
_cell_volume                     6279(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    823
_cell_measurement_theta_min      4.4600
_cell_measurement_theta_max      41.9150

_exptl_crystal_description       Needle
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_F_000             2356
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    3.544
_shelx_estimated_absorpt_T_min   0.765
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.63891
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.642
_oxdiff_exptl_absorpt_empirical_full_max 1.405
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'rotating anode'
_diffrn_measurement_device_type  'Rigaku FR-E AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       '/w scans'
_diffrn_detector_area_resol_mean 22.2
_diffrn_reflns_number            13232
_diffrn_reflns_av_unetI/netI     0.2629
_diffrn_reflns_av_R_equivalents  0.0816
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.478
_diffrn_reflns_theta_max         52.109
_diffrn_reflns_theta_full        52.109
_diffrn_measured_fraction_theta_max 0.713
_diffrn_measured_fraction_theta_full 0.713
_diffrn_reflns_Laue_measured_fraction_max 0.713
_diffrn_reflns_Laue_measured_fraction_full 0.713
_diffrn_reflns_point_group_measured_fraction_max 0.713
_diffrn_reflns_point_group_measured_fraction_full 0.713
_reflns_number_total             10049
_reflns_number_gt                3819
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_structure_solution    
'SHELXT (Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8.)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0505P)²] 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         10049
_refine_ls_number_parameters     1266
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.2360
_refine_ls_R_factor_gt           0.0929
_refine_ls_wR_factor_ref         0.2361
_refine_ls_wR_factor_gt          0.1653
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_restrained_S_all      0.982
_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
C1 C 0.7756(15) 0.2258(10) 0.2781(10) 0.076(8) Uani 1 1 d . . . . .
C2 C 0.3022(12) 0.2456(11) 0.7878(9) 0.065(6) Uani 1 1 d . . . . .
C3 C 0.6928(12) 0.1310(9) 0.3128(9) 0.109(8) Uani 1 1 d . . . . .
H7FA H 0.712317 0.086115 0.337113 0.163 Uiso 1 1 calc R U . . .
H7FB H 0.703146 0.127896 0.264565 0.163 Uiso 1 1 calc R U . . .
H7FC H 0.629778 0.146983 0.328799 0.163 Uiso 1 1 calc R U . . .
C4 C 0.7147(14) 0.1459(10) 0.4488(8) 0.110(9) Uani 1 1 d . . . . .
H3GA H 0.650431 0.153373 0.454564 0.165 Uiso 1 1 calc R U . . .
H3GB H 0.730948 0.156800 0.488424 0.165 Uiso 1 1 calc R U . . .
H3GC H 0.740265 0.098299 0.443362 0.165 Uiso 1 1 calc R U . . .
C5 C 0.8152(11) 0.2694(8) 0.4348(6) 0.091(7) Uani 1 1 d . . . . .
H8CA H 0.878673 0.253461 0.433369 0.137 Uiso 1 1 calc R U . . .
H8CB H 0.783295 0.254616 0.479404 0.137 Uiso 1 1 calc R U . . .
H8CC H 0.801812 0.319037 0.425890 0.137 Uiso 1 1 calc R U . . .
C6 C 0.7483(17) 0.1893(12) 0.3894(10) 0.080(9) Uani 1 1 d . . . . .
C7 C 0.7873(13) 0.2405(12) 0.3826(10) 0.064(7) Uani 1 1 d . . . . .
C8 C 0.8391(13) 0.3242(10) 0.2891(8) 0.080(7) Uani 1 1 d . . . . .
H1FA H 0.798774 0.361863 0.310202 0.119 Uiso 1 1 calc R U . . .
H1FB H 0.843432 0.333908 0.240239 0.119 Uiso 1 1 calc R U . . .
H1FC H 0.897527 0.318733 0.300437 0.119 Uiso 1 1 calc R U . . .
C9 C 0.6234(13) 0.1902(9) 0.1038(8) 0.069(7) Uani 1 1 d . . . . .
C10 C 0.6506(13) 0.2428(9) 0.1278(8) 0.063(7) Uani 1 1 d . . . . .
C11 C 0.6404(12) 0.2758(10) 0.1882(8) 0.064(6) Uani 1 1 d . . . . .
H8AA H 0.609695 0.263285 0.232044 0.077 Uiso 1 1 calc R U . . .
C12 C 0.6866(13) 0.3305(10) 0.1669(8) 0.069(7) Uani 1 1 d . . . . .
H1BA H 0.687471 0.361719 0.195877 0.083 Uiso 1 1 calc R U . . .
C13 C 0.7293(13) 0.3343(9) 0.1016(8) 0.074(7) Uani 1 1 d . . . . .
C14 C 0.7097(12) 0.2765(9) 0.0786(9) 0.055(6) Uani 1 1 d . . . . .
C15 C 0.7199(13) 0.2439(10) 0.0210(9) 0.075(8) Uani 1 1 d . . . . .
H2BA H 0.758815 0.252000 -0.020391 0.090 Uiso 1 1 calc R U . . .
C16 C 0.6642(13) 0.1989(10) 0.0350(9) 0.069(7) Uani 1 1 d . . . . .
H2CA H 0.653977 0.175893 0.002000 0.083 Uiso 1 1 calc R U . . .
C17 C 0.9297(12) 0.1458(11) 0.1257(8) 0.067(7) Uani 1 1 d . . . . .
C18 C 0.9114(10) 0.1908(9) 0.0679(9) 0.046(5) Uani 1 1 d . . . . .
C19 C 0.8998(12) 0.1508(10) 0.0170(8) 0.065(6) Uani 1 1 d . . . . .
C20 C 0.9138(11) 0.0842(10) 0.0522(8) 0.065(6) Uani 1 1 d . . . . .
H0CA H 0.917908 0.044800 0.032189 0.078 Uiso 1 1 calc R U . . .
C21 C 0.9208(12) 0.0820(9) 0.1186(8) 0.075(7) Uani 1 1 d . . . . .
H6BA H 0.919784 0.044025 0.152669 0.090 Uiso 1 1 calc R U . . .
C22 C 0.9517(13) 0.1858(10) 0.1719(8) 0.067(7) Uani 1 1 d . . . . .
C23 C 0.9485(12) 0.2505(10) 0.1352(8) 0.062(6) Uani 1 1 d . . . . .
H8BA H 0.965102 0.286385 0.150004 0.075 Uiso 1 1 calc R U . . .
C24 C 0.9185(11) 0.2576(9) 0.0741(7) 0.062(6) Uani 1 1 d . . . . .
H4DA H 0.905782 0.297822 0.043870 0.074 Uiso 1 1 calc R U . . .
C25 C 1.1921(12) 0.0510(9) 0.2270(8) 0.094(7) Uani 1 1 d . . . . .
H6IA H 1.201718 0.084072 0.252501 0.141 Uiso 1 1 calc R U . . .
H6IB H 1.246103 0.036544 0.195144 0.141 Uiso 1 1 calc R U . . .
H6IC H 1.176645 0.011605 0.258058 0.141 Uiso 1 1 calc R U . . .
C26 C 1.1171(12) 0.0836(10) 0.1886(8) 0.077(7) Uani 1 1 d . . . . .
H0KA H 1.088459 0.045929 0.185202 0.092 Uiso 1 1 calc R U . . .
C27 C 1.1561(12) 0.1112(8) 0.1136(7) 0.087(7) Uani 1 1 d . . . . .
H5FA H 1.107761 0.131412 0.089094 0.130 Uiso 1 1 calc R U . . .
H5FB H 1.194908 0.073699 0.091441 0.130 Uiso 1 1 calc R U . . .
H5FC H 1.189853 0.145670 0.114105 0.130 Uiso 1 1 calc R U . . .
C28 C 1.0227(12) 0.0655(9) 0.3654(8) 0.111(8) Uani 1 1 d . . . . .
H4KA H 1.067563 0.028425 0.346920 0.166 Uiso 1 1 calc R U . . .
H4KB H 0.983752 0.046881 0.404530 0.166 Uiso 1 1 calc R U . . .
H4KC H 1.051494 0.097069 0.379051 0.166 Uiso 1 1 calc R U . . .
C29 C 0.9680(12) 0.1033(10) 0.3113(8) 0.076(7) Uani 1 1 d . . . . .
H6FA H 0.923609 0.140115 0.333029 0.092 Uiso 1 1 calc R U . . .
C30 C 0.9146(12) 0.0546(9) 0.2976(9) 0.100(8) Uani 1 1 d . . . . .
H9HA H 0.881907 0.076567 0.261564 0.150 Uiso 1 1 calc R U . . .
H9HB H 0.873104 0.043060 0.338574 0.150 Uiso 1 1 calc R U . . .
H9HC H 0.954841 0.013122 0.284083 0.150 Uiso 1 1 calc R U . . .
C31 C 1.1397(14) 0.2439(10) 0.1979(10) 0.107(8) Uani 1 1 d . . . . .
H0IA H 1.196753 0.214713 0.203728 0.160 Uiso 1 1 calc R U . . .
H0IB H 1.140924 0.290756 0.201612 0.160 Uiso 1 1 calc R U . . .
H0IC H 1.128098 0.241615 0.153487 0.160 Uiso 1 1 calc R U . . .
C32 C 1.0673(14) 0.2198(11) 0.2521(9) 0.100(8) Uani 1 1 d . . . . .
H0GA H 1.015532 0.258472 0.251526 0.120 Uiso 1 1 calc R U . . .
C33 C 1.0922(13) 0.2148(9) 0.3195(8) 0.123(9) Uani 1 1 d . . . . .
H6LA H 1.040732 0.210319 0.354912 0.184 Uiso 1 1 calc R U . . .
H6LB H 1.112653 0.255814 0.322089 0.184 Uiso 1 1 calc R U . . .
H6LC H 1.139397 0.175057 0.325469 0.184 Uiso 1 1 calc R U . . .
C34 C 1.0354(12) 0.1052(8) -0.0976(7) 0.069(6) Uani 1 1 d . . . . .
H9GA H 1.021899 0.059265 -0.094695 0.083 Uiso 1 1 calc R U . . .
C35 C 1.1000(11) 0.0986(9) -0.0500(7) 0.091(7) Uani 1 1 d . . . . .
H1GA H 1.124705 0.139686 -0.058448 0.137 Uiso 1 1 calc R U . . .
H1GB H 1.147665 0.059189 -0.057875 0.137 Uiso 1 1 calc R U . . .
H1GC H 1.068938 0.092833 -0.003376 0.137 Uiso 1 1 calc R U . . .
C36 C 1.0888(13) 0.1218(8) -0.1703(6) 0.094(8) Uani 1 1 d . . . . .
H4HA H 1.051169 0.125784 -0.203417 0.141 Uiso 1 1 calc R U . . .
H4HB H 1.140428 0.085359 -0.178898 0.141 Uiso 1 1 calc R U . . .
H4HC H 1.108094 0.164721 -0.173759 0.141 Uiso 1 1 calc R U . . .
C37 C 0.8414(12) 0.1387(9) -0.1111(7) 0.057(6) Uani 1 1 d . . . . .
H1DA H 0.787717 0.175748 -0.107918 0.069 Uiso 1 1 calc R U . . .
C38 C 0.8155(12) 0.0737(9) -0.0747(7) 0.078(7) Uani 1 1 d . . . . .
H7EA H 0.868291 0.037576 -0.074284 0.117 Uiso 1 1 calc R U . . .
H7EB H 0.774752 0.061080 -0.097733 0.117 Uiso 1 1 calc R U . . .
H7EC H 0.786738 0.080002 -0.028402 0.117 Uiso 1 1 calc R U . . .
C39 C 0.8733(11) 0.1263(8) -0.1874(7) 0.089(7) Uani 1 1 d . . . . .
H5HA H 0.891168 0.167127 -0.214278 0.134 Uiso 1 1 calc R U . . .
H5HB H 0.825037 0.116255 -0.204209 0.134 Uiso 1 1 calc R U . . .
H5HC H 0.923539 0.088006 -0.190894 0.134 Uiso 1 1 calc R U . . .
C40 C 0.9316(13) 0.2553(9) -0.1026(7) 0.074(7) Uani 1 1 d . . . . .
H8EA H 0.882503 0.280103 -0.071066 0.088 Uiso 1 1 calc R U . . .
C41 C 1.0173(12) 0.2759(8) -0.0933(7) 0.084(7) Uani 1 1 d . . . . .
H1IA H 1.028222 0.258720 -0.047628 0.126 Uiso 1 1 calc R U . . .
H1IB H 1.009767 0.325369 -0.100671 0.126 Uiso 1 1 calc R U . . .
H1IC H 1.067555 0.256272 -0.125882 0.126 Uiso 1 1 calc R U . . .
C42 C 0.9132(12) 0.2858(8) -0.1741(7) 0.096(7) Uani 1 1 d . . . . .
H4GA H 0.959572 0.263746 -0.207706 0.145 Uiso 1 1 calc R U . . .
H4GB H 0.912500 0.334615 -0.181098 0.145 Uiso 1 1 calc R U . . .
H4GC H 0.855981 0.278458 -0.178611 0.145 Uiso 1 1 calc R U . . .
C43 C 0.5740(12) 0.0649(8) 0.0299(7) 0.095(7) Uani 1 1 d . . . . .
H5IA H 0.551730 0.102658 -0.002534 0.142 Uiso 1 1 calc R U . . .
H5IB H 0.566985 0.022211 0.018291 0.142 Uiso 1 1 calc R U . . .
H5IC H 0.636534 0.063240 0.028757 0.142 Uiso 1 1 calc R U . . .
C44 C 0.5216(13) 0.0751(9) 0.1012(8) 0.070(6) Uani 1 1 d . . . . .
H9AA H 0.551478 0.038623 0.132780 0.084 Uiso 1 1 calc R U . . .
C45 C 0.4283(14) 0.0631(10) 0.1088(8) 0.108(8) Uani 1 1 d . . . . .
H6GA H 0.402825 0.054828 0.156609 0.162 Uiso 1 1 calc R U . . .
H6GB H 0.430152 0.023577 0.087163 0.162 Uiso 1 1 calc R U . . .
H6GC H 0.391894 0.103137 0.087396 0.162 Uiso 1 1 calc R U . . .
C46 C 0.4456(13) 0.2383(9) 0.0193(8) 0.117(8) Uani 1 1 d . . . . .
H1LA H 0.503264 0.249554 -0.000753 0.175 Uiso 1 1 calc R U . . .
H1LB H 0.399031 0.274900 0.004521 0.175 Uiso 1 1 calc R U . . .
H1LC H 0.441912 0.195911 0.005172 0.175 Uiso 1 1 calc R U . . .
C47 C 0.4343(12) 0.2298(10) 0.0961(7) 0.086(7) Uani 1 1 d . . . . .
H2JA H 0.376179 0.216086 0.113734 0.104 Uiso 1 1 calc R U . . .
C48 C 0.4264(13) 0.2970(10) 0.1209(9) 0.128(9) Uani 1 1 d . . . . .
H2LA H 0.417578 0.290278 0.170115 0.192 Uiso 1 1 calc R U . . .
H2LB H 0.376086 0.329571 0.106171 0.192 Uiso 1 1 calc R U . . .
H2LC H 0.480477 0.314395 0.102473 0.192 Uiso 1 1 calc R U . . .
C49 C 0.5260(12) 0.0806(9) 0.2596(7) 0.077(7) Uani 1 1 d . . . . .
H4IA H 0.496213 0.045868 0.253011 0.116 Uiso 1 1 calc R U . . .
H4IB H 0.518373 0.083033 0.307738 0.116 Uiso 1 1 calc R U . . .
H4IC H 0.588926 0.068690 0.240779 0.116 Uiso 1 1 calc R U . . .
C50 C 0.4872(15) 0.1474(11) 0.2250(8) 0.087(7) Uani 1 1 d . . . . .
H9IA H 0.510557 0.181964 0.240982 0.104 Uiso 1 1 calc R U . . .
C51 C 0.3837(13) 0.1645(11) 0.2484(8) 0.118(9) Uani 1 1 d . . . . .
H1KA H 0.358767 0.205768 0.220995 0.177 Uiso 1 1 calc R U . . .
H1KB H 0.369733 0.171578 0.295775 0.177 Uiso 1 1 calc R U . . .
H1KC H 0.358624 0.126722 0.242917 0.177 Uiso 1 1 calc R U . . .
C52 C 0.7010(12) 0.4044(8) -0.0715(8) 0.099(8) Uani 1 1 d . . . . .
H7JA H 0.669975 0.371823 -0.040438 0.149 Uiso 1 1 calc R U . . .
H7JB H 0.726468 0.386192 -0.114058 0.149 Uiso 1 1 calc R U . . .
H7JC H 0.659502 0.447267 -0.079754 0.149 Uiso 1 1 calc R U . . .
C53 C 0.7752(14) 0.4168(10) -0.0404(8) 0.082(7) Uani 1 1 d . . . . .
H7GA H 0.826039 0.377882 -0.047563 0.098 Uiso 1 1 calc R U . . .
C54 C 0.8062(14) 0.4821(10) -0.0793(8) 0.114(9) Uani 1 1 d . . . . .
H8HA H 0.760172 0.521927 -0.068962 0.172 Uiso 1 1 calc R U . . .
H8HB H 0.817504 0.479831 -0.127758 0.172 Uiso 1 1 calc R U . . .
H8HC H 0.860340 0.485715 -0.065804 0.172 Uiso 1 1 calc R U . . .
C55 C 0.6199(14) 0.5478(10) 0.0364(8) 0.113(9) Uani 1 1 d . . . . .
H7IA H 0.667816 0.569111 0.039799 0.169 Uiso 1 1 calc R U . . .
H7IB H 0.563315 0.574664 0.055580 0.169 Uiso 1 1 calc R U . . .
H7IC H 0.620780 0.545430 -0.010996 0.169 Uiso 1 1 calc R U . . .
C56 C 0.5514(13) 0.4441(10) 0.0760(9) 0.118(9) Uani 1 1 d . . . . .
H0LA H 0.546672 0.442517 0.029573 0.177 Uiso 1 1 calc R U . . .
H0LB H 0.497986 0.472751 0.097738 0.177 Uiso 1 1 calc R U . . .
H0LC H 0.558132 0.398155 0.100655 0.177 Uiso 1 1 calc R U . . .
C57 C 0.6325(14) 0.4740(11) 0.0761(10) 0.085(7) Uani 1 1 d . . . . .
H4EA H 0.628006 0.480434 0.123942 0.102 Uiso 1 1 calc R U . . .
C58 C 0.9159(14) 0.4323(10) 0.0613(10) 0.113(8) Uani 1 1 d . . . . .
H4JA H 0.933480 0.392728 0.093669 0.169 Uiso 1 1 calc R U . . .
H4JB H 0.950106 0.466670 0.060760 0.169 Uiso 1 1 calc R U . . .
H4JC H 0.926896 0.418579 0.016416 0.169 Uiso 1 1 calc R U . . .
C59 C 0.8147(13) 0.4627(10) 0.0825(8) 0.079(7) Uani 1 1 d . . . . .
H3DA H 0.805103 0.509905 0.058125 0.095 Uiso 1 1 calc R U . . .
C60 C 0.7940(13) 0.4702(9) 0.1551(8) 0.111(8) Uani 1 1 d . . . . .
H5KA H 0.731599 0.490915 0.167486 0.167 Uiso 1 1 calc R U . . .
H5KB H 0.830426 0.499099 0.164113 0.167 Uiso 1 1 calc R U . . .
H5KC H 0.806337 0.425437 0.181671 0.167 Uiso 1 1 calc R U . . .
C61 C 0.3545(11) 0.1199(9) 0.7869(7) 0.084(7) Uani 1 1 d . . . . .
H5GA H 0.312189 0.090156 0.805071 0.127 Uiso 1 1 calc R U . . .
H5GB H 0.413036 0.096206 0.795523 0.127 Uiso 1 1 calc R U . . .
H5GC H 0.356742 0.131914 0.738300 0.127 Uiso 1 1 calc R U . . .
C62 C 0.3298(13) 0.1101(9) 0.9336(8) 0.093(8) Uani 1 1 d . . . . .
H3HA H 0.309353 0.074690 0.918297 0.140 Uiso 1 1 calc R U . . .
H3HB H 0.301388 0.114718 0.980307 0.140 Uiso 1 1 calc R U . . .
H3HC H 0.393833 0.097729 0.930590 0.140 Uiso 1 1 calc R U . . .
C63 C 0.2353(11) 0.2662(9) 0.9673(7) 0.100(8) Uani 1 1 d . . . . .
H6JA H 0.262971 0.304081 0.968567 0.150 Uiso 1 1 calc R U . . .
H6JB H 0.248456 0.230400 1.004321 0.150 Uiso 1 1 calc R U . . .
H6JC H 0.171421 0.282181 0.971929 0.150 Uiso 1 1 calc R U . . .
C64 C 0.2347(12) 0.3513(10) 0.8364(7) 0.082(7) Uani 1 1 d . . . . .
H4FA H 0.230970 0.368568 0.789295 0.122 Uiso 1 1 calc R U . . .
H4FB H 0.272400 0.374913 0.851819 0.122 Uiso 1 1 calc R U . . .
H4FC H 0.175650 0.358997 0.864018 0.122 Uiso 1 1 calc R U . . .
C65 C 0.3068(13) 0.1749(12) 0.8908(9) 0.063(7) Uani 1 1 d . . . . .
C66 C 0.2704(15) 0.2391(13) 0.9024(9) 0.095(9) Uani 1 1 d . . . . .
C67 C 0.4684(11) 0.2725(10) 0.6749(7) 0.056(6) Uani 1 1 d . . . . .
C68 C 0.4600(12) 0.2211(9) 0.6419(8) 0.069(6) Uani 1 1 d . . . . .
H6EA H 0.476361 0.174269 0.657651 0.083 Uiso 1 1 calc R U . . .
C69 C 0.4258(13) 0.2450(11) 0.5845(9) 0.081(7) Uani 1 1 d . . . . .
H9CA H 0.408639 0.218203 0.558213 0.097 Uiso 1 1 calc R U . . .
C70 C 0.4200(13) 0.3159(12) 0.5707(8) 0.070(7) Uani 1 1 d . . . . .
C71 C 0.4400(12) 0.3331(11) 0.6343(8) 0.054(6) Uani 1 1 d . U . . .
C72 C 0.4438(12) 0.4008(10) 0.6187(7) 0.073(7) Uani 1 1 d . . . . .
H9EA H 0.459104 0.425793 0.647740 0.088 Uiso 1 1 calc R U . . .
C73 C 0.4231(11) 0.4283(9) 0.5568(8) 0.071(6) Uani 1 1 d . . . . .
H6CA H 0.421461 0.474368 0.538049 0.085 Uiso 1 1 calc R U . . .
C74 C 0.4047(12) 0.3788(10) 0.5246(8) 0.065(7) Uani 1 1 d . . . . .
C75 C 0.2307(13) 0.2360(11) 0.6193(9) 0.077(7) Uani 1 1 d . . . . .
C76 C 0.1706(13) 0.4221(11) 0.5532(9) 0.076(7) Uani 1 1 d . . . . .
H4BA H 0.163201 0.462621 0.522484 0.091 Uiso 1 1 calc R U . . .
C77 C 0.1902(11) 0.2320(10) 0.6885(7) 0.065(6) Uani 1 1 d . . . . .
H9BA H 0.189584 0.190993 0.718464 0.078 Uiso 1 1 calc R U . . .
C78 C 0.1518(13) 0.2962(11) 0.7062(8) 0.080(7) Uani 1 1 d . . . . .
H2DA H 0.123504 0.305814 0.750124 0.096 Uiso 1 1 calc R U . . .
C79 C 0.1615(13) 0.3451(13) 0.6483(8) 0.081(8) Uani 1 1 d . . . . .
C80 C 0.1306(12) 0.4142(10) 0.6255(9) 0.052(6) Uani 1 1 d . . . . .
C81 C 0.2142(13) 0.3073(11) 0.5952(9) 0.062(6) Uani 1 1 d . . . . .
C82 C 0.2205(13) 0.3598(11) 0.5387(9) 0.073(7) Uani 1 1 d . . . . .
H5BA H 0.255389 0.352425 0.495838 0.088 Uiso 1 1 calc R U . . .
C83 C 0.2869(15) 0.0772(10) 0.6078(8) 0.083(7) Uani 1 1 d . . . . .
H0JA H 0.278299 0.044147 0.580575 0.099 Uiso 1 1 calc R U . . .
C84 C 0.0378(14) 0.5055(10) 0.7395(7) 0.085(7) Uani 1 1 d . . . . .
H1JA H 0.096357 0.518214 0.733877 0.102 Uiso 1 1 calc R U . . .
C85 C 0.0321(12) 0.4489(9) 0.7961(7) 0.085(7) Uani 1 1 d . . . . .
H2KA H -0.028950 0.442827 0.809662 0.127 Uiso 1 1 calc R U . . .
H2KB H 0.051767 0.459831 0.834235 0.127 Uiso 1 1 calc R U . . .
H2KC H 0.069939 0.407025 0.781449 0.127 Uiso 1 1 calc R U . . .
C86 C 0.2749(12) 0.1765(8) 0.4792(7) 0.080(6) Uiso 1 1 d . . . . .
H1 H 0.330513 0.193719 0.473758 0.097 Uiso 1 1 calc R U . . .
C87 C -0.0568(13) 0.4219(10) 0.6726(8) 0.084(7) Uani 1 1 d . . . . .
H8FA H -0.034304 0.378134 0.699760 0.101 Uiso 1 1 calc R U . . .
C88 C 0.2993(14) 0.1097(9) 0.4482(9) 0.127(8) Uiso 1 1 d . . . . .
H2A H 0.336758 0.075214 0.474843 0.190 Uiso 1 1 calc R U . . .
H2B H 0.331204 0.117344 0.401951 0.190 Uiso 1 1 calc R U . . .
H2C H 0.245451 0.094035 0.448008 0.190 Uiso 1 1 calc R U . . .
C89 C -0.0652(12) 0.4034(9) 0.6034(8) 0.114(8) Uani 1 1 d . . . . .
H4LA H -0.094724 0.443727 0.577400 0.170 Uiso 1 1 calc R U . . .
H4LB H -0.099788 0.367791 0.611602 0.170 Uiso 1 1 calc R U . . .
H4LC H -0.006343 0.387073 0.578240 0.170 Uiso 1 1 calc R U . . .
C90 C 0.0869(14) 0.1025(10) 0.5556(8) 0.133(10) Uani 1 1 d . . . . .
H7LA H 0.095069 0.118527 0.507270 0.200 Uiso 1 1 calc R U . . .
H7LB H 0.026250 0.096144 0.571945 0.200 Uiso 1 1 calc R U . . .
H7LC H 0.127856 0.059294 0.563819 0.200 Uiso 1 1 calc R U . . .
C91 C 0.0442(15) 0.2221(11) 0.5836(9) 0.119(9) Uani 1 1 d . . . . .
H7KA H 0.048276 0.250207 0.616372 0.178 Uiso 1 1 calc R U . . .
H7KB H -0.016358 0.215261 0.590240 0.178 Uiso 1 1 calc R U . . .
H7KC H 0.060570 0.244965 0.537985 0.178 Uiso 1 1 calc R U . . .
C92 C -0.0838(12) 0.5879(9) 0.5937(8) 0.095(7) Uani 1 1 d . . . . .
H0FA H -0.123105 0.560027 0.587074 0.142 Uiso 1 1 calc R U . . .
H0FB H -0.083584 0.626837 0.558350 0.142 Uiso 1 1 calc R U . . .
H0FC H -0.104475 0.603914 0.637731 0.142 Uiso 1 1 calc R U . . .
C93 C 0.6704(12) 0.2804(9) 0.6146(7) 0.102(8) Uani 1 1 d . . . . .
H3KA H 0.705463 0.234129 0.615159 0.153 Uiso 1 1 calc R U . . .
H3KB H 0.705835 0.312258 0.587338 0.153 Uiso 1 1 calc R U . . .
H3KC H 0.617975 0.283507 0.595384 0.153 Uiso 1 1 calc R U . . .
C94 C 0.6422(13) 0.2980(11) 0.6865(8) 0.096(8) Uani 1 1 d . . . . .
H3JA H 0.623066 0.348452 0.682726 0.115 Uiso 1 1 calc R U . . .
C95 C 0.6372(13) 0.1282(9) 0.7190(9) 0.112(8) Uani 1 1 d . . . . .
H5LA H 0.621930 0.139669 0.674006 0.167 Uiso 1 1 calc R U . . .
H5LB H 0.637504 0.080002 0.734664 0.167 Uiso 1 1 calc R U . . .
H5LC H 0.695707 0.137250 0.717127 0.167 Uiso 1 1 calc R U . . .
C96 C 0.7257(12) 0.2801(9) 0.7163(8) 0.108(8) Uani 1 1 d . . . . .
H9JA H 0.712488 0.293850 0.761351 0.162 Uiso 1 1 calc R U . . .
H9JB H 0.770132 0.303794 0.687516 0.162 Uiso 1 1 calc R U . . .
H9JC H 0.748316 0.231017 0.719376 0.162 Uiso 1 1 calc R U . . .
C97 C 0.5694(14) 0.1710(9) 0.7673(8) 0.085(7) Uani 1 1 d . . . . .
H7HA H 0.512827 0.155547 0.771408 0.102 Uiso 1 1 calc R U . . .
C98 C 0.5957(14) 0.1507(9) 0.8376(8) 0.126(9) Uani 1 1 d . . . . .
H9LA H 0.653946 0.160565 0.835439 0.188 Uiso 1 1 calc R U . . .
H9LB H 0.597585 0.102179 0.851780 0.188 Uiso 1 1 calc R U . . .
H9LC H 0.552264 0.176703 0.870093 0.188 Uiso 1 1 calc R U . . .
C99 C 0.4949(13) 0.3125(11) 0.8082(8) 0.105(9) Uani 1 1 d . . . . .
H5EA H 0.451669 0.287238 0.838983 0.125 Uiso 1 1 calc R U . . .
C100 C 0.5646(13) 0.3182(10) 0.8497(8) 0.130(9) Uani 1 1 d . . . . .
H9KA H 0.595679 0.272713 0.865097 0.195 Uiso 1 1 calc R U . . .
H9KB H 0.534518 0.341448 0.888723 0.195 Uiso 1 1 calc R U . . .
H9KC H 0.606999 0.344089 0.821334 0.195 Uiso 1 1 calc R U . . .
C101 C 0.4456(12) 0.3826(9) 0.7879(8) 0.096(8) Uani 1 1 d . . . . .
H2IA H 0.486944 0.409815 0.760218 0.143 Uiso 1 1 calc R U . . .
H2IB H 0.416066 0.403830 0.828235 0.143 Uiso 1 1 calc R U . . .
H2IC H 0.401532 0.379991 0.762059 0.143 Uiso 1 1 calc R U . . .
C102 C 0.5806(12) 0.3961(8) 0.3271(7) 0.094(7) Uani 1 1 d . . . . .
H9DA H 0.596404 0.346998 0.325882 0.141 Uiso 1 1 calc R U . . .
H9DB H 0.633972 0.415211 0.313697 0.141 Uiso 1 1 calc R U . . .
H9DC H 0.539939 0.416979 0.296041 0.141 Uiso 1 1 calc R U . . .
C103 C 0.4949(13) 0.2502(9) 0.4090(8) 0.100(8) Uani 1 1 d . . . . .
H6KA H 0.540534 0.256647 0.369267 0.150 Uiso 1 1 calc R U . . .
H6KB H 0.479826 0.205771 0.412105 0.150 Uiso 1 1 calc R U . . .
H6KC H 0.516987 0.252484 0.449417 0.150 Uiso 1 1 calc R U . . .
C104 C 0.6050(11) 0.3746(8) 0.4443(7) 0.082(7) Uani 1 1 d . . . . .
H8IA H 0.578899 0.378735 0.491519 0.123 Uiso 1 1 calc R U . . .
H8IB H 0.656436 0.395999 0.431318 0.123 Uiso 1 1 calc R U . . .
H8IC H 0.623162 0.326498 0.438403 0.123 Uiso 1 1 calc R U . . .
C105 C 0.5357(12) 0.4103(9) 0.3993(6) 0.066(6) Uani 1 1 d . . . . .
H4CA H 0.527236 0.460180 0.399864 0.079 Uiso 1 1 calc R U . . .
C106 C 0.4130(12) 0.3058(9) 0.4032(8) 0.072(6) Uani 1 1 d . . . . .
H3CA H 0.362422 0.290036 0.435324 0.086 Uiso 1 1 calc R U . . .
C107 C 0.3911(12) 0.3163(9) 0.3315(8) 0.107(8) Uani 1 1 d . . . . .
H0MA H 0.337501 0.351155 0.329063 0.160 Uiso 1 1 calc R U . . .
H0MB H 0.381939 0.273575 0.321537 0.160 Uiso 1 1 calc R U . . .
H0MC H 0.440212 0.330729 0.298555 0.160 Uiso 1 1 calc R U . . .
C108 C 0.3747(12) 0.4871(9) 0.3204(7) 0.097(7) Uani 1 1 d . . . . .
H3LA H 0.432499 0.498828 0.314932 0.146 Uiso 1 1 calc R U . . .
H3LB H 0.332125 0.527357 0.306398 0.146 Uiso 1 1 calc R U . . .
H3LC H 0.379023 0.451681 0.292610 0.146 Uiso 1 1 calc R U . . .
C109 C 0.3436(12) 0.4606(9) 0.3952(6) 0.068(6) Uani 1 1 d . . . . .
H2FA H 0.288415 0.443796 0.397842 0.081 Uiso 1 1 calc R U . . .
C110 C 0.3187(11) 0.5205(8) 0.4352(7) 0.080(7) Uani 1 1 d . . . . .
H3IA H 0.305502 0.504075 0.483320 0.120 Uiso 1 1 calc R U . . .
H3IB H 0.266711 0.551820 0.421625 0.120 Uiso 1 1 calc R U . . .
H3IC H 0.367961 0.544194 0.426449 0.120 Uiso 1 1 calc R U . . .
C111 C 0.2512(15) 0.0537(9) 0.6794(8) 0.135(10) Uani 1 1 d . . . . .
H8LA H 0.251642 0.087487 0.707638 0.202 Uiso 1 1 calc R U . . .
H8LB H 0.287934 0.010361 0.694215 0.202 Uiso 1 1 calc R U . . .
H8LC H 0.190703 0.047830 0.683145 0.202 Uiso 1 1 calc R U . . .
C112 C 0.3908(15) 0.0747(10) 0.5948(9) 0.125(9) Uani 1 1 d . . . . .
H8JA H 0.414391 0.075993 0.546504 0.188 Uiso 1 1 calc R U . . .
H8JB H 0.419818 0.032795 0.618950 0.188 Uiso 1 1 calc R U . . .
H8JC H 0.401647 0.113847 0.610822 0.188 Uiso 1 1 calc R U . . .
C113 C -0.0344(13) 0.5671(9) 0.7600(7) 0.094(8) Uani 1 1 d . . . . .
H2HA H -0.025947 0.607092 0.727154 0.141 Uiso 1 1 calc R U . . .
H2HB H -0.030427 0.575690 0.804566 0.141 Uiso 1 1 calc R U . . .
H2HC H -0.092508 0.557511 0.761295 0.141 Uiso 1 1 calc R U . . .
C114 C 0.2123(12) 0.2302(8) 0.4411(7) 0.086(6) Uiso 1 1 d . . . . .
H3A H 0.155613 0.216321 0.447799 0.129 Uiso 1 1 calc R U . . .
H3B H 0.237793 0.235108 0.393077 0.129 Uiso 1 1 calc R U . . .
H3C H 0.203398 0.273675 0.458030 0.129 Uiso 1 1 calc R U . . .
C115 C 0.1052(14) 0.1552(10) 0.5929(10) 0.095(8) Uani 1 1 d . . . . .
H8GA H 0.092260 0.137764 0.641834 0.114 Uiso 1 1 calc R U . . .
C116 C 0.0098(14) 0.5453(10) 0.5907(9) 0.080(7) Uani 1 1 d . . . . .
H0EA H 0.021498 0.523251 0.549070 0.096 Uiso 1 1 calc R U . . .
C117 C 0.0752(13) 0.5924(8) 0.5768(7) 0.079(7) Uani 1 1 d . . . . .
H6DA H 0.064963 0.618226 0.614665 0.119 Uiso 1 1 calc R U . . .
H6DB H 0.067194 0.623820 0.535681 0.119 Uiso 1 1 calc R U . . .
H6DC H 0.135353 0.565509 0.571217 0.119 Uiso 1 1 calc R U . . .
C118 C -0.1455(12) 0.4503(9) 0.7107(8) 0.083(7) Uani 1 1 d . . . . .
H1HA H -0.138300 0.467814 0.750177 0.124 Uiso 1 1 calc R U . . .
H1HB H -0.179959 0.414593 0.725173 0.124 Uiso 1 1 calc R U . . .
H1HC H -0.176206 0.487232 0.681619 0.124 Uiso 1 1 calc R U . . .
Cl1 Cl 0.7344(3) 0.0431(2) 0.1421(2) 0.0870(18) Uani 1 1 d . . . . .
Cl2 Cl 0.2588(3) 0.5010(2) 0.6595(2) 0.0866(18) Uani 1 1 d . . . . .
N1 N 0.7433(12) 0.1795(9) 0.3248(7) 0.066(6) Uani 1 1 d . . . . .
N2 N 0.8069(11) 0.2641(9) 0.3129(7) 0.075(6) Uani 1 1 d . . . . .
N3 N 0.3274(10) 0.1808(9) 0.8189(7) 0.068(5) Uani 1 1 d . . . . .
N4 N 0.2717(9) 0.2799(9) 0.8424(8) 0.062(5) Uani 1 1 d . . . . .
Si1 Si 1.0283(4) 0.1469(3) 0.2331(2) 0.073(2) Uani 1 1 d . . . . .
Si2 Si 0.5192(4) 0.1590(3) 0.1309(2) 0.074(2) Uani 1 1 d . . . . .
Si3 Si 0.9285(4) 0.1645(3) -0.0767(2) 0.0707(19) Uani 1 1 d . . . . .
Si4 Si 0.7407(4) 0.4189(3) 0.0544(2) 0.077(2) Uani 1 1 d . . . . .
Si5 Si 0.4253(4) 0.3873(3) 0.4287(2) 0.0693(19) Uani 1 1 d . . . . .
Si6 Si 0.0319(4) 0.4751(3) 0.6579(2) 0.077(2) Uani 1 1 d . . . . .
Si7 Si 0.5468(4) 0.2624(3) 0.7358(2) 0.078(2) Uani 1 1 d . . . . .
Si8 Si 0.2289(5) 0.1628(3) 0.5732(2) 0.086(2) Uani 1 1 d . . . . .
Ti1 Ti 0.8011(2) 0.23781(17) 0.16176(14) 0.0705(13) Uani 1 1 d . . . . .
Ti2 Ti 0.7770(2) 0.14971(17) 0.09629(14) 0.0698(12) Uani 1 1 d . . . . .
Ti3 Ti 0.3157(2) 0.27722(18) 0.67354(14) 0.0759(13) Uani 1 1 d . . . . .
Ti4 Ti 0.2914(2) 0.39718(18) 0.61025(14) 0.0753(13) 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 N1 1.33(2) . ?
C1 N2 1.377(19) . ?
C1 Ti1 2.32(2) . ?
C2 N4 1.367(18) . ?
C2 N3 1.375(18) . ?
C2 Ti3 2.301(18) . ?
C3 N1 1.492(19) . ?
C3 H7FA 0.9800 . ?
C3 H7FB 0.9800 . ?
C3 H7FC 0.9800 . ?
C4 C6 1.46(3) . ?
C4 H3GA 0.9800 . ?
C4 H3GB 0.9800 . ?
C4 H3GC 0.9800 . ?
C5 C7 1.499(19) . ?
C5 H8CA 0.9800 . ?
C5 H8CB 0.9800 . ?
C5 H8CC 0.9800 . ?
C6 C7 1.31(2) . ?
C6 N1 1.40(2) . ?
C7 N2 1.42(2) . ?
C8 N2 1.409(18) . ?
C8 H1FA 0.9800 . ?
C8 H1FB 0.9800 . ?
C8 H1FC 0.9800 . ?
C9 C16 1.42(2) . ?
C9 C10 1.44(2) . ?
C9 Si2 1.85(2) . ?
C9 Ti2 2.37(2) . ?
C10 C14 1.42(2) . ?
C10 C11 1.477(18) . ?
C10 Ti2 2.486(17) . ?
C10 Ti1 2.603(19) . ?
C11 C12 1.43(2) . ?
C11 Ti1 2.456(18) . ?
C11 H8AA 0.9500 . ?
C12 C13 1.36(2) . ?
C12 Ti1 2.303(19) . ?
C12 H1BA 0.9500 . ?
C13 C14 1.47(2) . ?
C13 Si4 1.856(19) . ?
C13 Ti1 2.329(18) . ?
C14 C15 1.42(2) . ?
C14 Ti1 2.389(15) . ?
C14 Ti2 2.559(18) . ?
C15 C16 1.37(2) . ?
C15 Ti2 2.382(19) . ?
C15 H2BA 0.9500 . ?
C16 Ti2 2.344(17) . ?
C16 H2CA 0.9500 . ?
C17 C21 1.38(2) . ?
C17 C18 1.41(2) . ?
C17 C22 1.498(19) . ?
C17 Ti1 2.514(19) . ?
C17 Ti2 2.600(17) . ?
C18 C24 1.425(18) . ?
C18 C19 1.501(18) . ?
C18 Ti2 2.390(17) . ?
C18 Ti1 2.477(15) . ?
C19 C20 1.418(19) . ?
C19 Si3 1.866(17) . ?
C19 Ti2 2.257(19) . ?
C20 C21 1.386(17) . ?
C20 Ti2 2.358(16) . ?
C20 H0CA 0.9500 . ?
C21 Ti2 2.469(18) . ?
C21 H6BA 0.9500 . ?
C22 C23 1.399(19) . ?
C22 Si1 1.883(18) . ?
C22 Ti1 2.42(2) . ?
C23 C24 1.408(17) . ?
C23 Ti1 2.349(19) . ?
C23 H8BA 0.9500 . ?
C24 Ti1 2.350(17) . ?
C24 H4DA 0.9500 . ?
C25 C26 1.528(19) . ?
C25 H6IA 0.9800 . ?
C25 H6IB 0.9800 . ?
C25 H6IC 0.9800 . ?
C26 C27 1.59(2) . ?
C26 Si1 1.876(17) . ?
C26 H0KA 1.0000 . ?
C27 H5FA 0.9800 . ?
C27 H5FB 0.9800 . ?
C27 H5FC 0.9800 . ?
C28 C29 1.546(18) . ?
C28 H4KA 0.9800 . ?
C28 H4KB 0.9800 . ?
C28 H4KC 0.9800 . ?
C29 C30 1.544(19) . ?
C29 Si1 1.876(18) . ?
C29 H6FA 1.0000 . ?
C30 H9HA 0.9800 . ?
C30 H9HB 0.9800 . ?
C30 H9HC 0.9800 . ?
C31 C32 1.52(2) . ?
C31 H0IA 0.9800 . ?
C31 H0IB 0.9800 . ?
C31 H0IC 0.9800 . ?
C32 C33 1.500(17) . ?
C32 Si1 1.87(2) . ?
C32 H0GA 1.0000 . ?
C33 H6LA 0.9800 . ?
C33 H6LB 0.9800 . ?
C33 H6LC 0.9800 . ?
C34 C35 1.530(18) . ?
C34 C36 1.574(19) . ?
C34 Si3 1.857(16) . ?
C34 H9GA 1.0000 . ?
C35 H1GA 0.9800 . ?
C35 H1GB 0.9800 . ?
C35 H1GC 0.9800 . ?
C36 H4HA 0.9800 . ?
C36 H4HB 0.9800 . ?
C36 H4HC 0.9800 . ?
C37 C38 1.505(19) . ?
C37 C39 1.588(17) . ?
C37 Si3 1.891(16) . ?
C37 H1DA 1.0000 . ?
C38 H7EA 0.9800 . ?
C38 H7EB 0.9800 . ?
C38 H7EC 0.9800 . ?
C39 H5HA 0.9800 . ?
C39 H5HB 0.9800 . ?
C39 H5HC 0.9800 . ?
C40 C42 1.552(18) . ?
C40 C41 1.57(2) . ?
C40 Si3 1.850(17) . ?
C40 H8EA 1.0000 . ?
C41 H1IA 0.9800 . ?
C41 H1IB 0.9800 . ?
C41 H1IC 0.9800 . ?
C42 H4GA 0.9800 . ?
C42 H4GB 0.9800 . ?
C42 H4GC 0.9800 . ?
C43 C44 1.54(2) . ?
C43 H5IA 0.9800 . ?
C43 H5IB 0.9800 . ?
C43 H5IC 0.9800 . ?
C44 C45 1.53(2) . ?
C44 Si2 1.911(16) . ?
C44 H9AA 1.0000 . ?
C45 H6GA 0.9800 . ?
C45 H6GB 0.9800 . ?
C45 H6GC 0.9800 . ?
C46 C47 1.531(19) . ?
C46 H1LA 0.9800 . ?
C46 H1LB 0.9800 . ?
C46 H1LC 0.9800 . ?
C47 C48 1.52(2) . ?
C47 Si2 1.890(18) . ?
C47 H2JA 1.0000 . ?
C48 H2LA 0.9800 . ?
C48 H2LB 0.9800 . ?
C48 H2LC 0.9800 . ?
C49 C50 1.49(2) . ?
C49 H4IA 0.9800 . ?
C49 H4IB 0.9800 . ?
C49 H4IC 0.9800 . ?
C50 C51 1.58(2) . ?
C50 Si2 1.877(17) . ?
C50 H9IA 1.0000 . ?
C51 H1KA 0.9800 . ?
C51 H1KB 0.9800 . ?
C51 H1KC 0.9800 . ?
C52 C53 1.54(2) . ?
C52 H7JA 0.9800 . ?
C52 H7JB 0.9800 . ?
C52 H7JC 0.9800 . ?
C53 C54 1.56(2) . ?
C53 Si4 1.913(15) . ?
C53 H7GA 1.0000 . ?
C54 H8HA 0.9800 . ?
C54 H8HB 0.9800 . ?
C54 H8HC 0.9800 . ?
C55 C57 1.58(2) . ?
C55 H7IA 0.9800 . ?
C55 H7IB 0.9800 . ?
C55 H7IC 0.9800 . ?
C56 C57 1.55(2) . ?
C56 H0LA 0.9800 . ?
C56 H0LB 0.9800 . ?
C56 H0LC 0.9800 . ?
C57 Si4 1.836(19) . ?
C57 H4EA 1.0000 . ?
C58 C59 1.58(2) . ?
C58 H4JA 0.9800 . ?
C58 H4JB 0.9800 . ?
C58 H4JC 0.9800 . ?
C59 C60 1.486(19) . ?
C59 Si4 1.863(17) . ?
C59 H3DA 1.0000 . ?
C60 H5KA 0.9800 . ?
C60 H5KB 0.9800 . ?
C60 H5KC 0.9800 . ?
C61 N3 1.446(17) . ?
C61 H5GA 0.9800 . ?
C61 H5GB 0.9800 . ?
C61 H5GC 0.9800 . ?
C62 C65 1.47(2) . ?
C62 H3HA 0.9800 . ?
C62 H3HB 0.9800 . ?
C62 H3HC 0.9800 . ?
C63 C66 1.48(2) . ?
C63 H6JA 0.9800 . ?
C63 H6JB 0.9800 . ?
C63 H6JC 0.9800 . ?
C64 N4 1.436(17) . ?
C64 H4FA 0.9800 . ?
C64 H4FB 0.9800 . ?
C64 H4FC 0.9800 . ?
C65 C66 1.35(2) . ?
C65 N3 1.434(19) . ?
C66 N4 1.36(2) . ?
C67 C68 1.392(18) . ?
C67 C71 1.41(2) . ?
C67 Si7 1.901(16) . ?
C67 Ti3 2.409(17) . ?
C68 C69 1.370(18) . ?
C68 Ti3 2.322(17) . ?
C68 H6EA 0.9500 . ?
C69 C70 1.41(2) . ?
C69 Ti3 2.313(18) . ?
C69 H9CA 0.9500 . ?
C70 C74 1.46(2) . ?
C70 C71 1.525(18) . ?
C70 Ti4 2.405(19) . ?
C70 Ti3 2.52(2) . ?
C71 C72 1.377(19) . ?
C71 Ti3 2.42(2) . ?
C71 Ti4 2.522(19) . ?
C72 C73 1.373(18) . ?
C72 Ti4 2.480(18) . ?
C72 H9EA 0.9500 . ?
C73 C74 1.416(18) . ?
C73 Ti4 2.315(18) . ?
C73 H6CA 0.9500 . ?
C74 Si5 1.910(16) . ?
C74 Ti4 2.243(17) . ?
C75 C77 1.43(2) . ?
C75 C81 1.44(2) . ?
C75 Si8 1.917(17) . ?
C75 Ti3 2.295(16) . ?
C76 C82 1.38(2) . ?
C76 C80 1.48(2) . ?
C76 Ti4 2.368(18) . ?
C76 H4BA 0.9500 . ?
C77 C78 1.39(2) . ?
C77 Ti3 2.323(18) . ?
C77 H9BA 0.9500 . ?
C78 C79 1.42(2) . ?
C78 Ti3 2.50(2) . ?
C78 H2DA 0.9500 . ?
C79 C80 1.42(2) . ?
C79 C81 1.45(2) . ?
C79 Ti4 2.45(2) . ?
C79 Ti3 2.63(2) . ?
C80 Si6 1.841(18) . ?
C80 Ti4 2.451(18) . ?
C81 C82 1.44(2) . ?
C81 Ti3 2.423(18) . ?
C81 Ti4 2.527(19) . ?
C82 Ti4 2.349(15) . ?
C82 H5BA 0.9500 . ?
C83 C111 1.49(2) . ?
C83 C112 1.60(2) . ?
C83 Si8 1.875(19) . ?
C83 H0JA 1.0000 . ?
C84 C85 1.49(2) . ?
C84 C113 1.55(2) . ?
C84 Si6 1.915(14) . ?
C84 H1JA 1.0000 . ?
C85 H2KA 0.9800 . ?
C85 H2KB 0.9800 . ?
C85 H2KC 0.9800 . ?
C86 C114 1.527(18) . ?
C86 C88 1.544(19) . ?
C86 Si8 1.908(16) . ?
C86 H1 1.0000 . ?
C87 C118 1.50(2) . ?
C87 C89 1.574(16) . ?
C87 Si6 1.91(2) . ?
C87 H8FA 1.0000 . ?
C88 H2A 0.9800 . ?
C88 H2B 0.9800 . ?
C88 H2C 0.9800 . ?
C89 H4LA 0.9800 . ?
C89 H4LB 0.9800 . ?
C89 H4LC 0.9800 . ?
C90 C115 1.537(19) . ?
C90 H7LA 0.9800 . ?
C90 H7LB 0.9800 . ?
C90 H7LC 0.9800 . ?
C91 C115 1.49(2) . ?
C91 H7KA 0.9800 . ?
C91 H7KB 0.9800 . ?
C91 H7KC 0.9800 . ?
C92 C116 1.53(2) . ?
C92 H0FA 0.9800 . ?
C92 H0FB 0.9800 . ?
C92 H0FC 0.9800 . ?
C93 C94 1.530(19) . ?
C93 H3KA 0.9800 . ?
C93 H3KB 0.9800 . ?
C93 H3KC 0.9800 . ?
C94 C96 1.52(2) . ?
C94 Si7 1.85(2) . ?
C94 H3JA 1.0000 . ?
C95 C97 1.52(2) . ?
C95 H5LA 0.9800 . ?
C95 H5LB 0.9800 . ?
C95 H5LC 0.9800 . ?
C96 H9JA 0.9800 . ?
C96 H9JB 0.9800 . ?
C96 H9JC 0.9800 . ?
C97 C98 1.551(18) . ?
C97 Si7 1.846(17) . ?
C97 H7HA 1.0000 . ?
C98 H9LA 0.9800 . ?
C98 H9LB 0.9800 . ?
C98 H9LC 0.9800 . ?
C99 C101 1.50(2) . ?
C99 C100 1.57(2) . ?
C99 Si7 1.886(16) . ?
C99 H5EA 1.0000 . ?
C100 H9KA 0.9800 . ?
C100 H9KB 0.9800 . ?
C100 H9KC 0.9800 . ?
C101 H2IA 0.9800 . ?
C101 H2IB 0.9800 . ?
C101 H2IC 0.9800 . ?
C102 C105 1.547(18) . ?
C102 H9DA 0.9800 . ?
C102 H9DB 0.9800 . ?
C102 H9DC 0.9800 . ?
C103 C106 1.53(2) . ?
C103 H6KA 0.9800 . ?
C103 H6KB 0.9800 . ?
C103 H6KC 0.9800 . ?
C104 C105 1.557(18) . ?
C104 H8IA 0.9800 . ?
C104 H8IB 0.9800 . ?
C104 H8IC 0.9800 . ?
C105 Si5 1.865(18) . ?
C105 H4CA 1.0000 . ?
C106 C107 1.553(17) . ?
C106 Si5 1.896(16) . ?
C106 H3CA 1.0000 . ?
C107 H0MA 0.9800 . ?
C107 H0MB 0.9800 . ?
C107 H0MC 0.9800 . ?
C108 C109 1.551(19) . ?
C108 H3LA 0.9800 . ?
C108 H3LB 0.9800 . ?
C108 H3LC 0.9800 . ?
C109 C110 1.524(17) . ?
C109 Si5 1.878(16) . ?
C109 H2FA 1.0000 . ?
C110 H3IA 0.9800 . ?
C110 H3IB 0.9800 . ?
C110 H3IC 0.9800 . ?
C111 H8LA 0.9800 . ?
C111 H8LB 0.9800 . ?
C111 H8LC 0.9800 . ?
C112 H8JA 0.9800 . ?
C112 H8JB 0.9800 . ?
C112 H8JC 0.9800 . ?
C113 H2HA 0.9800 . ?
C113 H2HB 0.9800 . ?
C113 H2HC 0.9800 . ?
C114 H3A 0.9800 . ?
C114 H3B 0.9800 . ?
C114 H3C 0.9800 . ?
C115 Si8 1.95(2) . ?
C115 H8GA 1.0000 . ?
C116 C117 1.52(2) . ?
C116 Si6 1.837(19) . ?
C116 H0EA 1.0000 . ?
C117 H6DA 0.9800 . ?
C117 H6DB 0.9800 . ?
C117 H6DC 0.9800 . ?
C118 H1HA 0.9800 . ?
C118 H1HB 0.9800 . ?
C118 H1HC 0.9800 . ?
Cl1 Ti2 2.405(6) . ?
Cl2 Ti4 2.413(5) . ?
Ti1 Ti2 2.568(4) . ?
Ti3 Ti4 2.552(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 105.0(16) . . ?
N1 C1 Ti1 132.0(13) . . ?
N2 C1 Ti1 122.4(17) . . ?
N4 C2 N3 100.7(15) . . ?
N4 C2 Ti3 134.0(16) . . ?
N3 C2 Ti3 125.3(13) . . ?
N1 C3 H7FA 109.5 . . ?
N1 C3 H7FB 109.5 . . ?
H7FA C3 H7FB 109.5 . . ?
N1 C3 H7FC 109.5 . . ?
H7FA C3 H7FC 109.5 . . ?
H7FB C3 H7FC 109.5 . . ?
C6 C4 H3GA 109.5 . . ?
C6 C4 H3GB 109.5 . . ?
H3GA C4 H3GB 109.5 . . ?
C6 C4 H3GC 109.5 . . ?
H3GA C4 H3GC 109.5 . . ?
H3GB C4 H3GC 109.5 . . ?
C7 C5 H8CA 109.5 . . ?
C7 C5 H8CB 109.5 . . ?
H8CA C5 H8CB 109.5 . . ?
C7 C5 H8CC 109.5 . . ?
H8CA C5 H8CC 109.5 . . ?
H8CB C5 H8CC 109.5 . . ?
C7 C6 N1 107(2) . . ?
C7 C6 C4 131(2) . . ?
N1 C6 C4 122(2) . . ?
C6 C7 N2 107.7(19) . . ?
C6 C7 C5 130(2) . . ?
N2 C7 C5 123(2) . . ?
N2 C8 H1FA 109.5 . . ?
N2 C8 H1FB 109.5 . . ?
H1FA C8 H1FB 109.5 . . ?
N2 C8 H1FC 109.5 . . ?
H1FA C8 H1FC 109.5 . . ?
H1FB C8 H1FC 109.5 . . ?
C16 C9 C10 100.2(17) . . ?
C16 C9 Si2 121.7(14) . . ?
C10 C9 Si2 128.8(14) . . ?
C16 C9 Ti2 71.6(11) . . ?
C10 C9 Ti2 77.3(10) . . ?
Si2 C9 Ti2 139.9(10) . . ?
C14 C10 C9 113.7(14) . . ?
C14 C10 C11 103.9(17) . . ?
C9 C10 C11 142(2) . . ?
C14 C10 Ti2 76.5(11) . . ?
C9 C10 Ti2 68.2(9) . . ?
C11 C10 Ti2 122.3(11) . . ?
C14 C10 Ti1 65.3(10) . . ?
C9 C10 Ti1 127.6(12) . . ?
C11 C10 Ti1 67.6(10) . . ?
Ti2 C10 Ti1 60.6(4) . . ?
C12 C11 C10 105.6(16) . . ?
C12 C11 Ti1 66.7(11) . . ?
C10 C11 Ti1 78.6(11) . . ?
C12 C11 H8AA 127.2 . . ?
C10 C11 H8AA 127.2 . . ?
Ti1 C11 H8AA 119.4 . . ?
C13 C12 C11 114.5(16) . . ?
C13 C12 Ti1 73.9(11) . . ?
C11 C12 Ti1 78.5(11) . . ?
C13 C12 H1BA 122.7 . . ?
C11 C12 H1BA 122.7 . . ?
Ti1 C12 H1BA 116.2 . . ?
C12 C13 C14 102.7(18) . . ?
C12 C13 Si4 118.7(14) . . ?
C14 C13 Si4 129.0(13) . . ?
C12 C13 Ti1 71.8(11) . . ?
C14 C13 Ti1 74.1(10) . . ?
Si4 C13 Ti1 144.3(10) . . ?
C15 C14 C10 103.6(16) . . ?
C15 C14 C13 143(2) . . ?
C10 C14 C13 112.8(15) . . ?
C15 C14 Ti1 123.3(12) . . ?
C10 C14 Ti1 81.9(11) . . ?
C13 C14 Ti1 69.7(9) . . ?
C15 C14 Ti2 66.6(10) . . ?
C10 C14 Ti2 70.8(11) . . ?
C13 C14 Ti2 131.0(11) . . ?
Ti1 C14 Ti2 62.4(4) . . ?
C16 C15 C14 109(2) . . ?
C16 C15 Ti2 71.6(12) . . ?
C14 C15 Ti2 80.3(10) . . ?
C16 C15 H2BA 125.7 . . ?
C14 C15 H2BA 125.7 . . ?
Ti2 C15 H2BA 114.6 . . ?
C15 C16 C9 113.3(18) . . ?
C15 C16 Ti2 74.7(11) . . ?
C9 C16 Ti2 73.3(10) . . ?
C15 C16 H2CA 123.4 . . ?
C9 C16 H2CA 123.4 . . ?
Ti2 C16 H2CA 120.1 . . ?
C21 C17 C18 109.1(14) . . ?
C21 C17 C22 144(2) . . ?
C18 C17 C22 107.1(17) . . ?
C21 C17 Ti1 123.2(13) . . ?
C18 C17 Ti1 72.2(10) . . ?
C22 C17 Ti1 68.8(10) . . ?
C21 C17 Ti2 69.1(10) . . ?
C18 C17 Ti2 65.6(10) . . ?
C22 C17 Ti2 128.4(12) . . ?
Ti1 C17 Ti2 60.3(4) . . ?
C17 C18 C24 110.5(15) . . ?
C17 C18 C19 108.6(15) . . ?
C24 C18 C19 140.6(18) . . ?
C17 C18 Ti2 82.0(12) . . ?
C24 C18 Ti2 124.5(11) . . ?
C19 C18 Ti2 66.4(9) . . ?
C17 C18 Ti1 75.0(11) . . ?
C24 C18 Ti1 68.0(9) . . ?
C19 C18 Ti1 128.8(11) . . ?
Ti2 C18 Ti1 63.7(4) . . ?
C20 C19 C18 100.8(14) . . ?
C20 C19 Si3 120.1(12) . . ?
C18 C19 Si3 130.0(15) . . ?
C20 C19 Ti2 76.1(11) . . ?
C18 C19 Ti2 76.0(9) . . ?
Si3 C19 Ti2 137.5(9) . . ?
C21 C20 C19 113.5(15) . . ?
C21 C20 Ti2 77.8(10) . . ?
C19 C20 Ti2 68.2(11) . . ?
C21 C20 H0CA 123.2 . . ?
C19 C20 H0CA 123.2 . . ?
Ti2 C20 H0CA 122.1 . . ?
C17 C21 C20 106.6(16) . . ?
C17 C21 Ti2 79.5(11) . . ?
C20 C21 Ti2 69.0(10) . . ?
C17 C21 H6BA 126.7 . . ?
C20 C21 H6BA 126.7 . . ?
Ti2 C21 H6BA 116.9 . . ?
C23 C22 C17 103.6(14) . . ?
C23 C22 Si1 124.5(15) . . ?
C17 C22 Si1 122.7(14) . . ?
C23 C22 Ti1 70.3(12) . . ?
C17 C22 Ti1 75.9(10) . . ?
Si1 C22 Ti1 144.6(9) . . ?
C22 C23 C24 113.7(16) . . ?
C22 C23 Ti1 75.6(13) . . ?
C24 C23 Ti1 72.6(10) . . ?
C22 C23 H8BA 123.1 . . ?
C24 C23 H8BA 123.1 . . ?
Ti1 C23 H8BA 120.0 . . ?
C23 C24 C18 104.6(15) . . ?
C23 C24 Ti1 72.5(10) . . ?
C18 C24 Ti1 77.8(10) . . ?
C23 C24 H4DA 127.7 . . ?
C18 C24 H4DA 127.7 . . ?
Ti1 C24 H4DA 114.8 . . ?
C26 C25 H6IA 109.5 . . ?
C26 C25 H6IB 109.5 . . ?
H6IA C25 H6IB 109.5 . . ?
C26 C25 H6IC 109.5 . . ?
H6IA C25 H6IC 109.5 . . ?
H6IB C25 H6IC 109.5 . . ?
C25 C26 C27 109.9(14) . . ?
C25 C26 Si1 114.3(11) . . ?
C27 C26 Si1 114.2(12) . . ?
C25 C26 H0KA 105.9 . . ?
C27 C26 H0KA 105.9 . . ?
Si1 C26 H0KA 105.9 . . ?
C26 C27 H5FA 109.5 . . ?
C26 C27 H5FB 109.5 . . ?
H5FA C27 H5FB 109.5 . . ?
C26 C27 H5FC 109.5 . . ?
H5FA C27 H5FC 109.5 . . ?
H5FB C27 H5FC 109.5 . . ?
C29 C28 H4KA 109.5 . . ?
C29 C28 H4KB 109.5 . . ?
H4KA C28 H4KB 109.5 . . ?
C29 C28 H4KC 109.5 . . ?
H4KA C28 H4KC 109.5 . . ?
H4KB C28 H4KC 109.5 . . ?
C30 C29 C28 107.9(15) . . ?
C30 C29 Si1 113.8(12) . . ?
C28 C29 Si1 117.0(12) . . ?
C30 C29 H6FA 105.7 . . ?
C28 C29 H6FA 105.7 . . ?
Si1 C29 H6FA 105.7 . . ?
C29 C30 H9HA 109.5 . . ?
C29 C30 H9HB 109.5 . . ?
H9HA C30 H9HB 109.5 . . ?
C29 C30 H9HC 109.5 . . ?
H9HA C30 H9HC 109.5 . . ?
H9HB C30 H9HC 109.5 . . ?
C32 C31 H0IA 109.5 . . ?
C32 C31 H0IB 109.5 . . ?
H0IA C31 H0IB 109.5 . . ?
C32 C31 H0IC 109.5 . . ?
H0IA C31 H0IC 109.5 . . ?
H0IB C31 H0IC 109.5 . . ?
C33 C32 C31 108.7(16) . . ?
C33 C32 Si1 118.3(15) . . ?
C31 C32 Si1 114.1(13) . . ?
C33 C32 H0GA 104.8 . . ?
C31 C32 H0GA 104.8 . . ?
Si1 C32 H0GA 104.8 . . ?
C32 C33 H6LA 109.5 . . ?
C32 C33 H6LB 109.5 . . ?
H6LA C33 H6LB 109.5 . . ?
C32 C33 H6LC 109.5 . . ?
H6LA C33 H6LC 109.5 . . ?
H6LB C33 H6LC 109.5 . . ?
C35 C34 C36 105.4(14) . . ?
C35 C34 Si3 115.1(10) . . ?
C36 C34 Si3 114.9(11) . . ?
C35 C34 H9GA 107.0 . . ?
C36 C34 H9GA 107.0 . . ?
Si3 C34 H9GA 107.0 . . ?
C34 C35 H1GA 109.5 . . ?
C34 C35 H1GB 109.5 . . ?
H1GA C35 H1GB 109.5 . . ?
C34 C35 H1GC 109.5 . . ?
H1GA C35 H1GC 109.5 . . ?
H1GB C35 H1GC 109.5 . . ?
C34 C36 H4HA 109.5 . . ?
C34 C36 H4HB 109.5 . . ?
H4HA C36 H4HB 109.5 . . ?
C34 C36 H4HC 109.5 . . ?
H4HA C36 H4HC 109.5 . . ?
H4HB C36 H4HC 109.5 . . ?
C38 C37 C39 105.1(12) . . ?
C38 C37 Si3 113.9(11) . . ?
C39 C37 Si3 112.0(13) . . ?
C38 C37 H1DA 108.5 . . ?
C39 C37 H1DA 108.5 . . ?
Si3 C37 H1DA 108.5 . . ?
C37 C38 H7EA 109.5 . . ?
C37 C38 H7EB 109.5 . . ?
H7EA C38 H7EB 109.5 . . ?
C37 C38 H7EC 109.5 . . ?
H7EA C38 H7EC 109.5 . . ?
H7EB C38 H7EC 109.5 . . ?
C37 C39 H5HA 109.5 . . ?
C37 C39 H5HB 109.5 . . ?
H5HA C39 H5HB 109.5 . . ?
C37 C39 H5HC 109.5 . . ?
H5HA C39 H5HC 109.5 . . ?
H5HB C39 H5HC 109.5 . . ?
C42 C40 C41 108.6(16) . . ?
C42 C40 Si3 116.7(11) . . ?
C41 C40 Si3 114.5(12) . . ?
C42 C40 H8EA 105.4 . . ?
C41 C40 H8EA 105.4 . . ?
Si3 C40 H8EA 105.4 . . ?
C40 C41 H1IA 109.5 . . ?
C40 C41 H1IB 109.5 . . ?
H1IA C41 H1IB 109.5 . . ?
C40 C41 H1IC 109.5 . . ?
H1IA C41 H1IC 109.5 . . ?
H1IB C41 H1IC 109.5 . . ?
C40 C42 H4GA 109.5 . . ?
C40 C42 H4GB 109.5 . . ?
H4GA C42 H4GB 109.5 . . ?
C40 C42 H4GC 109.5 . . ?
H4GA C42 H4GC 109.5 . . ?
H4GB C42 H4GC 109.5 . . ?
C44 C43 H5IA 109.5 . . ?
C44 C43 H5IB 109.5 . . ?
H5IA C43 H5IB 109.5 . . ?
C44 C43 H5IC 109.5 . . ?
H5IA C43 H5IC 109.5 . . ?
H5IB C43 H5IC 109.5 . . ?
C45 C44 C43 110.6(13) . . ?
C45 C44 Si2 110.7(13) . . ?
C43 C44 Si2 116.1(13) . . ?
C45 C44 H9AA 106.3 . . ?
C43 C44 H9AA 106.3 . . ?
Si2 C44 H9AA 106.3 . . ?
C44 C45 H6GA 109.5 . . ?
C44 C45 H6GB 109.5 . . ?
H6GA C45 H6GB 109.5 . . ?
C44 C45 H6GC 109.5 . . ?
H6GA C45 H6GC 109.5 . . ?
H6GB C45 H6GC 109.5 . . ?
C47 C46 H1LA 109.5 . . ?
C47 C46 H1LB 109.5 . . ?
H1LA C46 H1LB 109.5 . . ?
C47 C46 H1LC 109.5 . . ?
H1LA C46 H1LC 109.5 . . ?
H1LB C46 H1LC 109.5 . . ?
C48 C47 C46 111.2(17) . . ?
C48 C47 Si2 113.6(12) . . ?
C46 C47 Si2 113.4(12) . . ?
C48 C47 H2JA 106.0 . . ?
C46 C47 H2JA 106.0 . . ?
Si2 C47 H2JA 106.0 . . ?
C47 C48 H2LA 109.5 . . ?
C47 C48 H2LB 109.5 . . ?
H2LA C48 H2LB 109.5 . . ?
C47 C48 H2LC 109.5 . . ?
H2LA C48 H2LC 109.5 . . ?
H2LB C48 H2LC 109.5 . . ?
C50 C49 H4IA 109.5 . . ?
C50 C49 H4IB 109.5 . . ?
H4IA C49 H4IB 109.5 . . ?
C50 C49 H4IC 109.5 . . ?
H4IA C49 H4IC 109.5 . . ?
H4IB C49 H4IC 109.5 . . ?
C49 C50 C51 110.8(19) . . ?
C49 C50 Si2 115.4(13) . . ?
C51 C50 Si2 111.6(13) . . ?
C49 C50 H9IA 106.1 . . ?
C51 C50 H9IA 106.1 . . ?
Si2 C50 H9IA 106.1 . . ?
C50 C51 H1KA 109.5 . . ?
C50 C51 H1KB 109.5 . . ?
H1KA C51 H1KB 109.5 . . ?
C50 C51 H1KC 109.5 . . ?
H1KA C51 H1KC 109.5 . . ?
H1KB C51 H1KC 109.5 . . ?
C53 C52 H7JA 109.5 . . ?
C53 C52 H7JB 109.5 . . ?
H7JA C52 H7JB 109.5 . . ?
C53 C52 H7JC 109.5 . . ?
H7JA C52 H7JC 109.5 . . ?
H7JB C52 H7JC 109.5 . . ?
C52 C53 C54 108.9(15) . . ?
C52 C53 Si4 112.0(14) . . ?
C54 C53 Si4 113.4(11) . . ?
C52 C53 H7GA 107.4 . . ?
C54 C53 H7GA 107.4 . . ?
Si4 C53 H7GA 107.4 . . ?
C53 C54 H8HA 109.5 . . ?
C53 C54 H8HB 109.5 . . ?
H8HA C54 H8HB 109.5 . . ?
C53 C54 H8HC 109.5 . . ?
H8HA C54 H8HC 109.5 . . ?
H8HB C54 H8HC 109.5 . . ?
C57 C55 H7IA 109.5 . . ?
C57 C55 H7IB 109.5 . . ?
H7IA C55 H7IB 109.5 . . ?
C57 C55 H7IC 109.5 . . ?
H7IA C55 H7IC 109.5 . . ?
H7IB C55 H7IC 109.5 . . ?
C57 C56 H0LA 109.5 . . ?
C57 C56 H0LB 109.5 . . ?
H0LA C56 H0LB 109.5 . . ?
C57 C56 H0LC 109.5 . . ?
H0LA C56 H0LC 109.5 . . ?
H0LB C56 H0LC 109.5 . . ?
C56 C57 C55 108.4(17) . . ?
C56 C57 Si4 116.3(14) . . ?
C55 C57 Si4 115.9(17) . . ?
C56 C57 H4EA 105.0 . . ?
C55 C57 H4EA 105.0 . . ?
Si4 C57 H4EA 105.0 . . ?
C59 C58 H4JA 109.5 . . ?
C59 C58 H4JB 109.5 . . ?
H4JA C58 H4JB 109.5 . . ?
C59 C58 H4JC 109.5 . . ?
H4JA C58 H4JC 109.5 . . ?
H4JB C58 H4JC 109.5 . . ?
C60 C59 C58 109.9(15) . . ?
C60 C59 Si4 115.1(15) . . ?
C58 C59 Si4 114.1(11) . . ?
C60 C59 H3DA 105.6 . . ?
C58 C59 H3DA 105.6 . . ?
Si4 C59 H3DA 105.6 . . ?
C59 C60 H5KA 109.5 . . ?
C59 C60 H5KB 109.5 . . ?
H5KA C60 H5KB 109.5 . . ?
C59 C60 H5KC 109.5 . . ?
H5KA C60 H5KC 109.5 . . ?
H5KB C60 H5KC 109.5 . . ?
N3 C61 H5GA 109.5 . . ?
N3 C61 H5GB 109.5 . . ?
H5GA C61 H5GB 109.5 . . ?
N3 C61 H5GC 109.5 . . ?
H5GA C61 H5GC 109.5 . . ?
H5GB C61 H5GC 109.5 . . ?
C65 C62 H3HA 109.5 . . ?
C65 C62 H3HB 109.5 . . ?
H3HA C62 H3HB 109.5 . . ?
C65 C62 H3HC 109.5 . . ?
H3HA C62 H3HC 109.5 . . ?
H3HB C62 H3HC 109.5 . . ?
C66 C63 H6JA 109.5 . . ?
C66 C63 H6JB 109.5 . . ?
H6JA C63 H6JB 109.5 . . ?
C66 C63 H6JC 109.5 . . ?
H6JA C63 H6JC 109.5 . . ?
H6JB C63 H6JC 109.5 . . ?
N4 C64 H4FA 109.5 . . ?
N4 C64 H4FB 109.5 . . ?
H4FA C64 H4FB 109.5 . . ?
N4 C64 H4FC 109.5 . . ?
H4FA C64 H4FC 109.5 . . ?
H4FB C64 H4FC 109.5 . . ?
C66 C65 N3 103.0(18) . . ?
C66 C65 C62 134.9(18) . . ?
N3 C65 C62 122.0(18) . . ?
C65 C66 N4 108.8(18) . . ?
C65 C66 C63 129(2) . . ?
N4 C66 C63 122(2) . . ?
C68 C67 C71 105.1(14) . . ?
C68 C67 Si7 125.0(15) . . ?
C71 C67 Si7 124.8(14) . . ?
C68 C67 Ti3 69.5(10) . . ?
C71 C67 Ti3 73.7(11) . . ?
Si7 C67 Ti3 141.1(8) . . ?
C69 C68 C67 113.2(17) . . ?
C69 C68 Ti3 72.5(11) . . ?
C67 C68 Ti3 76.4(10) . . ?
C69 C68 H6EA 123.4 . . ?
C67 C68 H6EA 123.4 . . ?
Ti3 C68 H6EA 119.2 . . ?
C68 C69 C70 109.1(16) . . ?
C68 C69 Ti3 73.1(10) . . ?
C70 C69 Ti3 81.2(12) . . ?
C68 C69 H9CA 125.5 . . ?
C70 C69 H9CA 125.5 . . ?
Ti3 C69 H9CA 112.5 . . ?
C69 C70 C74 149.3(16) . . ?
C69 C70 C71 102.9(16) . . ?
C74 C70 C71 107.8(16) . . ?
C69 C70 Ti4 123.6(15) . . ?
C74 C70 Ti4 65.7(10) . . ?
C71 C70 Ti4 76.2(10) . . ?
C69 C70 Ti3 65.2(11) . . ?
C74 C70 Ti3 127.2(13) . . ?
C71 C70 Ti3 68.7(10) . . ?
Ti4 C70 Ti3 62.4(5) . . ?
C72 C71 C67 144.4(17) . . ?
C72 C71 C70 103.5(16) . . ?
C67 C71 C70 108.9(16) . . ?
C72 C71 Ti3 131.2(14) . . ?
C67 C71 Ti3 72.5(12) . . ?
C70 C71 Ti3 75.4(11) . . ?
C72 C71 Ti4 72.4(11) . . ?
C67 C71 Ti4 133.9(15) . . ?
C70 C71 Ti4 67.8(10) . . ?
Ti3 C71 Ti4 62.1(5) . . ?
C73 C72 C71 112.7(15) . . ?
C73 C72 Ti4 66.9(10) . . ?
C71 C72 Ti4 75.7(12) . . ?
C73 C72 H9EA 123.6 . . ?
C71 C72 H9EA 123.6 . . ?
Ti4 C72 H9EA 125.3 . . ?
C72 C73 C74 111.0(17) . . ?
C72 C73 Ti4 80.1(11) . . ?
C74 C73 Ti4 69.1(10) . . ?
C72 C73 H6CA 124.5 . . ?
C74 C73 H6CA 124.5 . . ?
Ti4 C73 H6CA 117.8 . . ?
C73 C74 C70 104.6(14) . . ?
C73 C74 Si5 120.0(15) . . ?
C70 C74 Si5 126.4(13) . . ?
C73 C74 Ti4 74.7(9) . . ?
C70 C74 Ti4 77.8(11) . . ?
Si5 C74 Ti4 138.9(9) . . ?
C77 C75 C81 104.3(15) . . ?
C77 C75 Si8 116.6(18) . . ?
C81 C75 Si8 127.6(13) . . ?
C77 C75 Ti3 73.1(9) . . ?
C81 C75 Ti3 77.2(11) . . ?
Si8 C75 Ti3 143.7(10) . . ?
C82 C76 C80 107.6(18) . . ?
C82 C76 Ti4 72.2(11) . . ?
C80 C76 Ti4 75.2(10) . . ?
C82 C76 H4BA 126.2 . . ?
C80 C76 H4BA 126.2 . . ?
Ti4 C76 H4BA 118.3 . . ?
C78 C77 C75 110.9(17) . . ?
C78 C77 Ti3 80.3(12) . . ?
C75 C77 Ti3 71.0(11) . . ?
C78 C77 H9BA 124.6 . . ?
C75 C77 H9BA 124.6 . . ?
Ti3 C77 H9BA 115.9 . . ?
C77 C78 C79 109.2(16) . . ?
C77 C78 Ti3 66.5(11) . . ?
C79 C78 Ti3 79.1(13) . . ?
C77 C78 H2DA 125.4 . . ?
C79 C78 H2DA 125.4 . . ?
Ti3 C78 H2DA 120.6 . . ?
C80 C79 C78 141.2(18) . . ?
C80 C79 C81 113.2(17) . . ?
C78 C79 C81 105(2) . . ?
C80 C79 Ti4 73.1(12) . . ?
C78 C79 Ti4 123.3(14) . . ?
C81 C79 Ti4 75.9(13) . . ?
C80 C79 Ti3 132.3(15) . . ?
C78 C79 Ti3 68.9(12) . . ?
C81 C79 Ti3 65.7(12) . . ?
Ti4 C79 Ti3 60.2(5) . . ?
C79 C80 C76 104.2(15) . . ?
C79 C80 Si6 131.0(16) . . ?
C76 C80 Si6 120.3(16) . . ?
C79 C80 Ti4 73.4(12) . . ?
C76 C80 Ti4 69.1(11) . . ?
Si6 C80 Ti4 139.2(8) . . ?
C75 C81 C82 147.6(18) . . ?
C75 C81 C79 110.2(18) . . ?
C82 C81 C79 101.9(18) . . ?
C75 C81 Ti3 67.5(10) . . ?
C82 C81 Ti3 123.4(13) . . ?
C79 C81 Ti3 81.3(11) . . ?
C75 C81 Ti4 128.8(13) . . ?
C82 C81 Ti4 66.2(10) . . ?
C79 C81 Ti4 70.4(12) . . ?
Ti3 C81 Ti4 62.0(4) . . ?
C76 C82 C81 112.9(19) . . ?
C76 C82 Ti4 73.8(11) . . ?
C81 C82 Ti4 79.7(9) . . ?
C76 C82 H5BA 123.5 . . ?
C81 C82 H5BA 123.5 . . ?
Ti4 C82 H5BA 114.5 . . ?
C111 C83 C112 112.6(18) . . ?
C111 C83 Si8 115.0(14) . . ?
C112 C83 Si8 109.7(16) . . ?
C111 C83 H0JA 106.3 . . ?
C112 C83 H0JA 106.3 . . ?
Si8 C83 H0JA 106.3 . . ?
C85 C84 C113 107.8(15) . . ?
C85 C84 Si6 109.6(13) . . ?
C113 C84 Si6 115.2(12) . . ?
C85 C84 H1JA 108.0 . . ?
C113 C84 H1JA 108.0 . . ?
Si6 C84 H1JA 108.0 . . ?
C84 C85 H2KA 109.5 . . ?
C84 C85 H2KB 109.5 . . ?
H2KA C85 H2KB 109.5 . . ?
C84 C85 H2KC 109.5 . . ?
H2KA C85 H2KC 109.5 . . ?
H2KB C85 H2KC 109.5 . . ?
C114 C86 C88 110.8(13) . . ?
C114 C86 Si8 112.0(12) . . ?
C88 C86 Si8 111.9(12) . . ?
C114 C86 H1 107.3 . . ?
C88 C86 H1 107.3 . . ?
Si8 C86 H1 107.3 . . ?
C118 C87 C89 110.6(14) . . ?
C118 C87 Si6 117.0(13) . . ?
C89 C87 Si6 109.4(13) . . ?
C118 C87 H8FA 106.4 . . ?
C89 C87 H8FA 106.4 . . ?
Si6 C87 H8FA 106.4 . . ?
C86 C88 H2A 109.5 . . ?
C86 C88 H2B 109.5 . . ?
H2A C88 H2B 109.5 . . ?
C86 C88 H2C 109.5 . . ?
H2A C88 H2C 109.5 . . ?
H2B C88 H2C 109.5 . . ?
C87 C89 H4LA 109.5 . . ?
C87 C89 H4LB 109.5 . . ?
H4LA C89 H4LB 109.5 . . ?
C87 C89 H4LC 109.5 . . ?
H4LA C89 H4LC 109.5 . . ?
H4LB C89 H4LC 109.5 . . ?
C115 C90 H7LA 109.5 . . ?
C115 C90 H7LB 109.5 . . ?
H7LA C90 H7LB 109.5 . . ?
C115 C90 H7LC 109.5 . . ?
H7LA C90 H7LC 109.5 . . ?
H7LB C90 H7LC 109.5 . . ?
C115 C91 H7KA 109.5 . . ?
C115 C91 H7KB 109.5 . . ?
H7KA C91 H7KB 109.5 . . ?
C115 C91 H7KC 109.5 . . ?
H7KA C91 H7KC 109.5 . . ?
H7KB C91 H7KC 109.5 . . ?
C116 C92 H0FA 109.5 . . ?
C116 C92 H0FB 109.5 . . ?
H0FA C92 H0FB 109.5 . . ?
C116 C92 H0FC 109.5 . . ?
H0FA C92 H0FC 109.5 . . ?
H0FB C92 H0FC 109.5 . . ?
C94 C93 H3KA 109.5 . . ?
C94 C93 H3KB 109.5 . . ?
H3KA C93 H3KB 109.5 . . ?
C94 C93 H3KC 109.5 . . ?
H3KA C93 H3KC 109.5 . . ?
H3KB C93 H3KC 109.5 . . ?
C96 C94 C93 105.8(17) . . ?
C96 C94 Si7 116.7(13) . . ?
C93 C94 Si7 114.1(13) . . ?
C96 C94 H3JA 106.5 . . ?
C93 C94 H3JA 106.5 . . ?
Si7 C94 H3JA 106.5 . . ?
C97 C95 H5LA 109.5 . . ?
C97 C95 H5LB 109.5 . . ?
H5LA C95 H5LB 109.5 . . ?
C97 C95 H5LC 109.5 . . ?
H5LA C95 H5LC 109.5 . . ?
H5LB C95 H5LC 109.5 . . ?
C94 C96 H9JA 109.5 . . ?
C94 C96 H9JB 109.5 . . ?
H9JA C96 H9JB 109.5 . . ?
C94 C96 H9JC 109.5 . . ?
H9JA C96 H9JC 109.5 . . ?
H9JB C96 H9JC 109.5 . . ?
C95 C97 C98 107.7(15) . . ?
C95 C97 Si7 114.0(14) . . ?
C98 C97 Si7 116.8(11) . . ?
C95 C97 H7HA 105.9 . . ?
C98 C97 H7HA 105.9 . . ?
Si7 C97 H7HA 105.9 . . ?
C97 C98 H9LA 109.5 . . ?
C97 C98 H9LB 109.5 . . ?
H9LA C98 H9LB 109.5 . . ?
C97 C98 H9LC 109.5 . . ?
H9LA C98 H9LC 109.5 . . ?
H9LB C98 H9LC 109.5 . . ?
C101 C99 C100 108.3(16) . . ?
C101 C99 Si7 114.2(11) . . ?
C100 C99 Si7 112.0(13) . . ?
C101 C99 H5EA 107.4 . . ?
C100 C99 H5EA 107.4 . . ?
Si7 C99 H5EA 107.4 . . ?
C99 C100 H9KA 109.5 . . ?
C99 C100 H9KB 109.5 . . ?
H9KA C100 H9KB 109.5 . . ?
C99 C100 H9KC 109.5 . . ?
H9KA C100 H9KC 109.5 . . ?
H9KB C100 H9KC 109.5 . . ?
C99 C101 H2IA 109.5 . . ?
C99 C101 H2IB 109.5 . . ?
H2IA C101 H2IB 109.5 . . ?
C99 C101 H2IC 109.5 . . ?
H2IA C101 H2IC 109.5 . . ?
H2IB C101 H2IC 109.5 . . ?
C105 C102 H9DA 109.5 . . ?
C105 C102 H9DB 109.5 . . ?
H9DA C102 H9DB 109.5 . . ?
C105 C102 H9DC 109.5 . . ?
H9DA C102 H9DC 109.5 . . ?
H9DB C102 H9DC 109.5 . . ?
C106 C103 H6KA 109.5 . . ?
C106 C103 H6KB 109.5 . . ?
H6KA C103 H6KB 109.5 . . ?
C106 C103 H6KC 109.5 . . ?
H6KA C103 H6KC 109.5 . . ?
H6KB C103 H6KC 109.5 . . ?
C105 C104 H8IA 109.5 . . ?
C105 C104 H8IB 109.5 . . ?
H8IA C104 H8IB 109.5 . . ?
C105 C104 H8IC 109.5 . . ?
H8IA C104 H8IC 109.5 . . ?
H8IB C104 H8IC 109.5 . . ?
C102 C105 C104 105.3(14) . . ?
C102 C105 Si5 115.1(12) . . ?
C104 C105 Si5 114.5(10) . . ?
C102 C105 H4CA 107.1 . . ?
C104 C105 H4CA 107.1 . . ?
Si5 C105 H4CA 107.1 . . ?
C103 C106 C107 110.6(13) . . ?
C103 C106 Si5 111.2(11) . . ?
C107 C106 Si5 112.4(12) . . ?
C103 C106 H3CA 107.5 . . ?
C107 C106 H3CA 107.5 . . ?
Si5 C106 H3CA 107.5 . . ?
C106 C107 H0MA 109.5 . . ?
C106 C107 H0MB 109.5 . . ?
H0MA C107 H0MB 109.5 . . ?
C106 C107 H0MC 109.5 . . ?
H0MA C107 H0MC 109.5 . . ?
H0MB C107 H0MC 109.5 . . ?
C109 C108 H3LA 109.5 . . ?
C109 C108 H3LB 109.5 . . ?
H3LA C108 H3LB 109.5 . . ?
C109 C108 H3LC 109.5 . . ?
H3LA C108 H3LC 109.5 . . ?
H3LB C108 H3LC 109.5 . . ?
C110 C109 C108 108.3(14) . . ?
C110 C109 Si5 114.3(10) . . ?
C108 C109 Si5 112.7(12) . . ?
C110 C109 H2FA 107.1 . . ?
C108 C109 H2FA 107.1 . . ?
Si5 C109 H2FA 107.1 . . ?
C109 C110 H3IA 109.5 . . ?
C109 C110 H3IB 109.5 . . ?
H3IA C110 H3IB 109.5 . . ?
C109 C110 H3IC 109.5 . . ?
H3IA C110 H3IC 109.5 . . ?
H3IB C110 H3IC 109.5 . . ?
C83 C111 H8LA 109.5 . . ?
C83 C111 H8LB 109.5 . . ?
H8LA C111 H8LB 109.5 . . ?
C83 C111 H8LC 109.5 . . ?
H8LA C111 H8LC 109.5 . . ?
H8LB C111 H8LC 109.5 . . ?
C83 C112 H8JA 109.5 . . ?
C83 C112 H8JB 109.5 . . ?
H8JA C112 H8JB 109.5 . . ?
C83 C112 H8JC 109.5 . . ?
H8JA C112 H8JC 109.5 . . ?
H8JB C112 H8JC 109.5 . . ?
C84 C113 H2HA 109.5 . . ?
C84 C113 H2HB 109.5 . . ?
H2HA C113 H2HB 109.5 . . ?
C84 C113 H2HC 109.5 . . ?
H2HA C113 H2HC 109.5 . . ?
H2HB C113 H2HC 109.5 . . ?
C86 C114 H3A 109.5 . . ?
C86 C114 H3B 109.5 . . ?
H3A C114 H3B 109.5 . . ?
C86 C114 H3C 109.5 . . ?
H3A C114 H3C 109.5 . . ?
H3B C114 H3C 109.5 . . ?
C91 C115 C90 112.5(16) . . ?
C91 C115 Si8 112.6(16) . . ?
C90 C115 Si8 112.9(13) . . ?
C91 C115 H8GA 106.0 . . ?
C90 C115 H8GA 106.0 . . ?
Si8 C115 H8GA 106.0 . . ?
C117 C116 C92 109.3(17) . . ?
C117 C116 Si6 112.9(11) . . ?
C92 C116 Si6 119.0(16) . . ?
C117 C116 H0EA 104.8 . . ?
C92 C116 H0EA 104.8 . . ?
Si6 C116 H0EA 104.8 . . ?
C116 C117 H6DA 109.5 . . ?
C116 C117 H6DB 109.5 . . ?
H6DA C117 H6DB 109.5 . . ?
C116 C117 H6DC 109.5 . . ?
H6DA C117 H6DC 109.5 . . ?
H6DB C117 H6DC 109.5 . . ?
C87 C118 H1HA 109.5 . . ?
C87 C118 H1HB 109.5 . . ?
H1HA C118 H1HB 109.5 . . ?
C87 C118 H1HC 109.5 . . ?
H1HA C118 H1HC 109.5 . . ?
H1HB C118 H1HC 109.5 . . ?
C1 N1 C6 111.6(19) . . ?
C1 N1 C3 125.1(16) . . ?
C6 N1 C3 122(2) . . ?
C1 N2 C8 128.7(17) . . ?
C1 N2 C7 108.6(18) . . ?
C8 N2 C7 121.8(16) . . ?
C2 N3 C65 113.4(15) . . ?
C2 N3 C61 126.2(15) . . ?
C65 N3 C61 119.2(18) . . ?
C66 N4 C2 113.8(17) . . ?
C66 N4 C64 123.2(17) . . ?
C2 N4 C64 122.6(17) . . ?
C32 Si1 C26 114.4(9) . . ?
C32 Si1 C29 111.0(9) . . ?
C26 Si1 C29 110.2(9) . . ?
C32 Si1 C22 104.9(9) . . ?
C26 Si1 C22 105.7(7) . . ?
C29 Si1 C22 110.4(8) . . ?
C9 Si2 C50 111.1(8) . . ?
C9 Si2 C47 104.4(8) . . ?
C50 Si2 C47 108.0(9) . . ?
C9 Si2 C44 114.4(8) . . ?
C50 Si2 C44 107.3(8) . . ?
C47 Si2 C44 111.4(8) . . ?
C40 Si3 C34 115.0(9) . . ?
C40 Si3 C19 107.5(7) . . ?
C34 Si3 C19 104.8(8) . . ?
C40 Si3 C37 111.9(8) . . ?
C34 Si3 C37 109.3(7) . . ?
C19 Si3 C37 107.9(8) . . ?
C57 Si4 C13 105.0(10) . . ?
C57 Si4 C59 102.1(9) . . ?
C13 Si4 C59 115.9(8) . . ?
C57 Si4 C53 112.0(9) . . ?
C13 Si4 C53 112.5(8) . . ?
C59 Si4 C53 108.9(9) . . ?
C105 Si5 C109 106.4(8) . . ?
C105 Si5 C106 115.8(8) . . ?
C109 Si5 C106 110.0(8) . . ?
C105 Si5 C74 106.1(7) . . ?
C109 Si5 C74 109.8(7) . . ?
C106 Si5 C74 108.6(8) . . ?
C116 Si6 C80 108.5(10) . . ?
C116 Si6 C87 108.7(8) . . ?
C80 Si6 C87 101.0(8) . . ?
C116 Si6 C84 112.7(8) . . ?
C80 Si6 C84 114.1(8) . . ?
C87 Si6 C84 111.1(8) . . ?
C97 Si7 C94 116.4(10) . . ?
C97 Si7 C99 109.8(9) . . ?
C94 Si7 C99 108.6(9) . . ?
C97 Si7 C67 105.2(8) . . ?
C94 Si7 C67 105.4(7) . . ?
C99 Si7 C67 111.3(8) . . ?
C83 Si8 C86 107.4(8) . . ?
C83 Si8 C75 115.1(8) . . ?
C86 Si8 C75 113.5(9) . . ?
C83 Si8 C115 103.4(10) . . ?
C86 Si8 C115 113.1(8) . . ?
C75 Si8 C115 104.0(8) . . ?
C12 Ti1 C1 86.8(6) . . ?
C12 Ti1 C13 34.3(5) . . ?
C1 Ti1 C13 119.9(6) . . ?
C12 Ti1 C23 121.3(7) . . ?
C1 Ti1 C23 101.6(7) . . ?
C13 Ti1 C23 102.8(7) . . ?
C12 Ti1 C24 111.8(7) . . ?
C1 Ti1 C24 136.4(7) . . ?
C13 Ti1 C24 80.8(6) . . ?
C23 Ti1 C24 34.9(4) . . ?
C12 Ti1 C14 56.2(5) . . ?
C1 Ti1 C14 134.5(7) . . ?
C13 Ti1 C14 36.2(5) . . ?
C23 Ti1 C14 119.4(6) . . ?
C24 Ti1 C14 85.8(6) . . ?
C12 Ti1 C22 149.9(6) . . ?
C1 Ti1 C22 84.8(6) . . ?
C13 Ti1 C22 136.6(8) . . ?
C23 Ti1 C22 34.1(5) . . ?
C24 Ti1 C22 59.1(5) . . ?
C14 Ti1 C22 140.6(6) . . ?
C12 Ti1 C11 34.8(5) . . ?
C1 Ti1 C11 78.3(6) . . ?
C13 Ti1 C11 58.8(7) . . ?
C23 Ti1 C11 155.9(7) . . ?
C24 Ti1 C11 138.4(6) . . ?
C14 Ti1 C11 56.2(5) . . ?
C22 Ti1 C11 162.2(6) . . ?
C12 Ti1 C18 133.2(6) . . ?
C1 Ti1 C18 139.3(7) . . ?
C13 Ti1 C18 99.1(6) . . ?
C23 Ti1 C18 55.3(5) . . ?
C24 Ti1 C18 34.2(5) . . ?
C14 Ti1 C18 84.0(6) . . ?
C22 Ti1 C18 57.1(5) . . ?
C11 Ti1 C18 137.3(5) . . ?
C12 Ti1 C17 166.0(6) . . ?
C1 Ti1 C17 107.2(6) . . ?
C13 Ti1 C17 131.8(6) . . ?
C23 Ti1 C17 55.7(6) . . ?
C24 Ti1 C17 57.1(6) . . ?
C14 Ti1 C17 111.8(5) . . ?
C22 Ti1 C17 35.3(4) . . ?
C11 Ti1 C17 147.8(6) . . ?
C18 Ti1 C17 32.8(5) . . ?
C12 Ti1 Ti2 112.3(4) . . ?
C1 Ti1 Ti2 122.7(6) . . ?
C13 Ti1 Ti2 97.7(4) . . ?
C23 Ti1 Ti2 110.8(4) . . ?
C24 Ti1 Ti2 87.5(4) . . ?
C14 Ti1 Ti2 62.0(4) . . ?
C22 Ti1 Ti2 96.5(4) . . ?
C11 Ti1 Ti2 88.5(4) . . ?
C18 Ti1 Ti2 56.5(4) . . ?
C17 Ti1 Ti2 61.5(4) . . ?
C12 Ti1 C10 56.0(6) . . ?
C1 Ti1 C10 106.3(7) . . ?
C13 Ti1 C10 58.0(6) . . ?
C23 Ti1 C10 151.5(6) . . ?
C24 Ti1 C10 116.9(5) . . ?
C14 Ti1 C10 32.7(5) . . ?
C22 Ti1 C10 153.8(5) . . ?
C11 Ti1 C10 33.8(4) . . ?
C18 Ti1 C10 103.9(5) . . ?
C17 Ti1 C10 118.9(5) . . ?
Ti2 Ti1 C10 57.5(3) . . ?
C19 Ti2 C16 102.7(7) . . ?
C19 Ti2 C20 35.7(5) . . ?
C16 Ti2 C20 124.5(6) . . ?
C19 Ti2 C9 137.5(6) . . ?
C16 Ti2 C9 35.1(6) . . ?
C20 Ti2 C9 153.3(5) . . ?
C19 Ti2 C15 81.7(7) . . ?
C16 Ti2 C15 33.8(5) . . ?
C20 Ti2 C15 115.1(7) . . ?
C9 Ti2 C15 58.9(7) . . ?
C19 Ti2 C18 37.6(5) . . ?
C16 Ti2 C18 119.2(8) . . ?
C20 Ti2 C18 56.6(6) . . ?
C9 Ti2 C18 140.1(7) . . ?
C15 Ti2 C18 86.6(7) . . ?
C19 Ti2 Cl1 118.9(5) . . ?
C16 Ti2 Cl1 99.7(6) . . ?
C20 Ti2 Cl1 85.8(5) . . ?
C9 Ti2 Cl1 83.4(5) . . ?
C15 Ti2 Cl1 133.4(5) . . ?
C18 Ti2 Cl1 136.2(5) . . ?
C19 Ti2 C21 59.3(6) . . ?
C16 Ti2 C21 157.8(6) . . ?
C20 Ti2 C21 33.3(4) . . ?
C9 Ti2 C21 161.9(6) . . ?
C15 Ti2 C21 139.2(7) . . ?
C18 Ti2 C21 55.7(6) . . ?
Cl1 Ti2 C21 80.7(5) . . ?
C19 Ti2 C10 130.5(7) . . ?
C16 Ti2 C10 54.0(5) . . ?
C20 Ti2 C10 165.6(7) . . ?
C9 Ti2 C10 34.5(5) . . ?
C15 Ti2 C10 54.6(6) . . ?
C18 Ti2 C10 110.3(6) . . ?
Cl1 Ti2 C10 108.6(5) . . ?
C21 Ti2 C10 147.1(5) . . ?
C19 Ti2 C14 97.9(7) . . ?
C16 Ti2 C14 54.9(6) . . ?
C20 Ti2 C14 133.1(7) . . ?
C9 Ti2 C14 58.1(6) . . ?
C15 Ti2 C14 33.2(5) . . ?
C18 Ti2 C14 82.2(6) . . ?
Cl1 Ti2 C14 140.3(5) . . ?
C21 Ti2 C14 135.0(6) . . ?
C10 Ti2 C14 32.7(5) . . ?
C19 Ti2 Ti1 96.8(4) . . ?
C16 Ti2 Ti1 109.4(5) . . ?
C20 Ti2 Ti1 110.0(4) . . ?
C9 Ti2 Ti1 95.9(4) . . ?
C15 Ti2 Ti1 86.1(4) . . ?
C18 Ti2 Ti1 59.8(4) . . ?
Cl1 Ti2 Ti1 127.15(16) . . ?
C21 Ti2 Ti1 87.0(4) . . ?
C10 Ti2 Ti1 62.0(4) . . ?
C14 Ti2 Ti1 55.5(3) . . ?
C19 Ti2 C17 57.7(5) . . ?
C16 Ti2 C17 151.3(8) . . ?
C20 Ti2 C17 52.9(5) . . ?
C9 Ti2 C17 153.7(5) . . ?
C15 Ti2 C17 117.8(8) . . ?
C18 Ti2 C17 32.5(5) . . ?
Cl1 Ti2 C17 108.1(5) . . ?
C21 Ti2 C17 31.4(5) . . ?
C10 Ti2 C17 120.1(6) . . ?
C14 Ti2 C17 103.8(6) . . ?
Ti1 Ti2 C17 58.2(4) . . ?
C75 Ti3 C2 116.9(8) . . ?
C75 Ti3 C69 83.3(6) . . ?
C2 Ti3 C69 132.2(7) . . ?
C75 Ti3 C68 106.6(6) . . ?
C2 Ti3 C68 98.3(6) . . ?
C69 Ti3 C68 34.4(5) . . ?
C75 Ti3 C77 35.9(6) . . ?
C2 Ti3 C77 83.0(6) . . ?
C69 Ti3 C77 115.8(6) . . ?
C68 Ti3 C77 126.2(6) . . ?
C75 Ti3 C67 139.9(6) . . ?
C2 Ti3 C67 85.5(6) . . ?
C69 Ti3 C67 58.4(5) . . ?
C68 Ti3 C67 34.2(5) . . ?
C77 Ti3 C67 154.7(7) . . ?
C75 Ti3 C81 35.3(5) . . ?
C2 Ti3 C81 134.7(7) . . ?
C69 Ti3 C81 87.5(6) . . ?
C68 Ti3 C81 121.1(6) . . ?
C77 Ti3 C81 56.8(6) . . ?
C67 Ti3 C81 139.6(6) . . ?
C75 Ti3 C71 133.1(7) . . ?
C2 Ti3 C71 108.9(6) . . ?
C69 Ti3 C71 58.0(6) . . ?
C68 Ti3 C71 55.7(6) . . ?
C77 Ti3 C71 167.9(6) . . ?
C67 Ti3 C71 33.8(5) . . ?
C81 Ti3 C71 111.3(7) . . ?
C75 Ti3 C78 57.7(5) . . ?
C2 Ti3 C78 80.1(6) . . ?
C69 Ti3 C78 139.6(5) . . ?
C68 Ti3 C78 159.4(7) . . ?
C77 Ti3 C78 33.3(5) . . ?
C67 Ti3 C78 161.9(5) . . ?
C81 Ti3 C78 55.1(6) . . ?
C71 Ti3 C78 144.3(7) . . ?
C75 Ti3 C70 97.3(7) . . ?
C2 Ti3 C70 142.8(6) . . ?
C69 Ti3 C70 33.7(5) . . ?
C68 Ti3 C70 55.6(6) . . ?
C77 Ti3 C70 133.0(5) . . ?
C67 Ti3 C70 57.9(6) . . ?
C81 Ti3 C70 81.8(6) . . ?
C71 Ti3 C70 35.9(5) . . ?
C78 Ti3 C70 134.0(7) . . ?
C75 Ti3 Ti4 95.9(6) . . ?
C2 Ti3 Ti4 127.7(6) . . ?
C69 Ti3 Ti4 88.4(6) . . ?
C68 Ti3 Ti4 110.3(5) . . ?
C77 Ti3 Ti4 110.5(4) . . ?
C67 Ti3 Ti4 94.4(5) . . ?
C81 Ti3 Ti4 61.0(5) . . ?
C71 Ti3 Ti4 60.8(5) . . ?
C78 Ti3 Ti4 86.0(5) . . ?
C70 Ti3 Ti4 56.6(5) . . ?
C75 Ti3 C79 57.0(6) . . ?
C2 Ti3 C79 108.0(7) . . ?
C69 Ti3 C79 118.8(6) . . ?
C68 Ti3 C79 153.2(5) . . ?
C77 Ti3 C79 54.7(7) . . ?
C67 Ti3 C79 150.6(8) . . ?
C81 Ti3 C79 33.0(5) . . ?
C71 Ti3 C79 117.4(7) . . ?
C78 Ti3 C79 32.0(5) . . ?
C70 Ti3 C79 102.5(7) . . ?
Ti4 Ti3 C79 56.5(6) . . ?
C74 Ti4 C73 36.2(5) . . ?
C74 Ti4 C82 80.9(7) . . ?
C73 Ti4 C82 113.5(7) . . ?
C74 Ti4 C76 100.9(6) . . ?
C73 Ti4 C76 119.9(6) . . ?
C82 Ti4 C76 34.0(5) . . ?
C74 Ti4 C70 36.4(5) . . ?
C73 Ti4 C70 57.6(7) . . ?
C82 Ti4 C70 86.6(7) . . ?
C76 Ti4 C70 118.7(6) . . ?
C74 Ti4 Cl2 120.2(6) . . ?
C73 Ti4 Cl2 86.0(4) . . ?
C82 Ti4 Cl2 131.5(6) . . ?
C76 Ti4 Cl2 97.5(5) . . ?
C70 Ti4 Cl2 137.4(5) . . ?
C74 Ti4 C80 135.8(6) . . ?
C73 Ti4 C80 150.7(7) . . ?
C82 Ti4 C80 57.4(6) . . ?
C76 Ti4 C80 35.7(5) . . ?
C70 Ti4 C80 139.0(6) . . ?
Cl2 Ti4 C80 83.5(4) . . ?
C74 Ti4 C79 130.6(6) . . ?
C73 Ti4 C79 166.7(6) . . ?
C82 Ti4 C79 55.6(6) . . ?
C76 Ti4 C79 56.5(7) . . ?
C70 Ti4 C79 111.4(8) . . ?
Cl2 Ti4 C79 106.9(5) . . ?
C80 Ti4 C79 33.5(5) . . ?
C74 Ti4 C72 58.0(5) . . ?
C73 Ti4 C72 33.0(5) . . ?
C82 Ti4 C72 138.0(6) . . ?
C76 Ti4 C72 152.9(7) . . ?
C70 Ti4 C72 55.7(6) . . ?
Cl2 Ti4 C72 81.9(4) . . ?
C80 Ti4 C72 164.3(5) . . ?
C79 Ti4 C72 149.6(7) . . ?
C74 Ti4 C71 60.5(6) . . ?
C73 Ti4 C71 56.3(6) . . ?
C82 Ti4 C71 120.9(6) . . ?
C76 Ti4 C71 154.4(6) . . ?
C70 Ti4 C71 36.0(4) . . ?
Cl2 Ti4 C71 107.0(4) . . ?
C80 Ti4 C71 153.0(7) . . ?
C79 Ti4 C71 120.4(8) . . ?
C72 Ti4 C71 31.9(4) . . ?
C74 Ti4 C81 97.0(7) . . ?
C73 Ti4 C81 133.0(6) . . ?
C82 Ti4 C81 34.1(5) . . ?
C76 Ti4 C81 57.3(6) . . ?
C70 Ti4 C81 82.0(7) . . ?
Cl2 Ti4 C81 139.6(5) . . ?
C80 Ti4 C81 57.4(6) . . ?
C79 Ti4 C81 33.8(5) . . ?
C72 Ti4 C81 135.5(7) . . ?
C71 Ti4 C81 104.9(7) . . ?
C74 Ti4 Ti3 97.0(5) . . ?
C73 Ti4 Ti3 111.8(5) . . ?
C82 Ti4 Ti3 88.8(5) . . ?
C76 Ti4 Ti3 113.3(5) . . ?
C70 Ti4 Ti3 61.0(6) . . ?
Cl2 Ti4 Ti3 126.00(16) . . ?
C80 Ti4 Ti3 96.4(5) . . ?
C79 Ti4 Ti3 63.3(6) . . ?
C72 Ti4 Ti3 87.8(5) . . ?
C71 Ti4 Ti3 57.1(5) . . ?
C81 Ti4 Ti3 57.0(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
N1 C6 C7 N2 0(3) . . . . ?
C4 C6 C7 N2 179(2) . . . . ?
N1 C6 C7 C5 -175.2(17) . . . . ?
C4 C6 C7 C5 4(4) . . . . ?
C16 C9 C10 C14 -5(2) . . . . ?
Si2 C9 C10 C14 -151.1(14) . . . . ?
Ti2 C9 C10 C14 63.3(14) . . . . ?
C16 C9 C10 C11 177(2) . . . . ?
Si2 C9 C10 C11 30(3) . . . . ?
Ti2 C9 C10 C11 -115(2) . . . . ?
C16 C9 C10 Ti2 -68.3(12) . . . . ?
Si2 C9 C10 Ti2 145.7(15) . . . . ?
C16 C9 C10 Ti1 -81.2(17) . . . . ?
Si2 C9 C10 Ti1 132.7(13) . . . . ?
Ti2 C9 C10 Ti1 -12.9(13) . . . . ?
C14 C10 C11 C12 6(2) . . . . ?
C9 C10 C11 C12 -175(2) . . . . ?
Ti2 C10 C11 C12 88.8(18) . . . . ?
Ti1 C10 C11 C12 61.6(12) . . . . ?
C14 C10 C11 Ti1 -55.4(12) . . . . ?
C9 C10 C11 Ti1 123(2) . . . . ?
Ti2 C10 C11 Ti1 27.2(14) . . . . ?
C10 C11 C12 C13 -4(2) . . . . ?
Ti1 C11 C12 C13 66.2(15) . . . . ?
C10 C11 C12 Ti1 -69.9(12) . . . . ?
C11 C12 C13 C14 0(2) . . . . ?
Ti1 C12 C13 C14 68.4(11) . . . . ?
C11 C12 C13 Si4 148.6(14) . . . . ?
Ti1 C12 C13 Si4 -142.6(13) . . . . ?
C11 C12 C13 Ti1 -68.9(15) . . . . ?
C9 C10 C14 C15 0(2) . . . . ?
C11 C10 C14 C15 179.3(13) . . . . ?
Ti2 C10 C14 C15 58.9(12) . . . . ?
Ti1 C10 C14 C15 122.4(13) . . . . ?
C9 C10 C14 C13 174.0(14) . . . . ?
C11 C10 C14 C13 -7(2) . . . . ?
Ti2 C10 C14 C13 -127.4(13) . . . . ?
Ti1 C10 C14 C13 -63.9(12) . . . . ?
C9 C10 C14 Ti1 -122.1(14) . . . . ?
C11 C10 C14 Ti1 57.0(12) . . . . ?
Ti2 C10 C14 Ti1 -63.5(3) . . . . ?
C9 C10 C14 Ti2 -58.6(13) . . . . ?
C11 C10 C14 Ti2 120.5(12) . . . . ?
Ti1 C10 C14 Ti2 63.5(3) . . . . ?
C12 C13 C14 C15 175(2) . . . . ?
Si4 C13 C14 C15 30(3) . . . . ?
Ti1 C13 C14 C15 -119(3) . . . . ?
C12 C13 C14 C10 5(2) . . . . ?
Si4 C13 C14 C10 -139.7(16) . . . . ?
Ti1 C13 C14 C10 71.5(14) . . . . ?
C12 C13 C14 Ti1 -66.7(12) . . . . ?
Si4 C13 C14 Ti1 148.8(16) . . . . ?
C12 C13 C14 Ti2 -79.0(19) . . . . ?
Si4 C13 C14 Ti2 136.5(13) . . . . ?
Ti1 C13 C14 Ti2 -12.4(14) . . . . ?
C10 C14 C15 C16 5(2) . . . . ?
C13 C14 C15 C16 -165(2) . . . . ?
Ti1 C14 C15 C16 94(2) . . . . ?
Ti2 C14 C15 C16 66.7(14) . . . . ?
C10 C14 C15 Ti2 -61.8(13) . . . . ?
C13 C14 C15 Ti2 128(2) . . . . ?
Ti1 C14 C15 Ti2 27.4(15) . . . . ?
C14 C15 C16 C9 -9(2) . . . . ?
Ti2 C15 C16 C9 63.8(14) . . . . ?
C14 C15 C16 Ti2 -72.5(13) . . . . ?
C10 C9 C16 C15 8(2) . . . . ?
Si2 C9 C16 C15 157.5(14) . . . . ?
Ti2 C9 C16 C15 -64.6(15) . . . . ?
C10 C9 C16 Ti2 72.8(11) . . . . ?
Si2 C9 C16 Ti2 -137.9(13) . . . . ?
C21 C17 C18 C24 179.0(15) . . . . ?
C22 C17 C18 C24 -1(2) . . . . ?
Ti1 C17 C18 C24 59.1(12) . . . . ?
Ti2 C17 C18 C24 123.9(13) . . . . ?
C21 C17 C18 C19 -7(2) . . . . ?
C22 C17 C18 C19 173.3(13) . . . . ?
Ti1 C17 C18 C19 -126.5(12) . . . . ?
Ti2 C17 C18 C19 -61.7(11) . . . . ?
C21 C17 C18 Ti2 55.1(14) . . . . ?
C22 C17 C18 Ti2 -125.0(12) . . . . ?
Ti1 C17 C18 Ti2 -64.8(3) . . . . ?
C21 C17 C18 Ti1 119.9(15) . . . . ?
C22 C17 C18 Ti1 -60.2(12) . . . . ?
Ti2 C17 C18 Ti1 64.8(3) . . . . ?
C17 C18 C19 C20 -0.4(19) . . . . ?
C24 C18 C19 C20 171(2) . . . . ?
Ti2 C18 C19 C20 -72.5(13) . . . . ?
Ti1 C18 C19 C20 -85.9(18) . . . . ?
C17 C18 C19 Si3 -146.3(16) . . . . ?
C24 C18 C19 Si3 25(3) . . . . ?
Ti2 C18 C19 Si3 141.6(16) . . . . ?
Ti1 C18 C19 Si3 128.3(14) . . . . ?
C17 C18 C19 Ti2 72.1(13) . . . . ?
C24 C18 C19 Ti2 -116(2) . . . . ?
Ti1 C18 C19 Ti2 -13.4(14) . . . . ?
C18 C19 C20 C21 8(2) . . . . ?
Si3 C19 C20 C21 157.8(13) . . . . ?
Ti2 C19 C20 C21 -65.0(15) . . . . ?
C18 C19 C20 Ti2 72.5(10) . . . . ?
Si3 C19 C20 Ti2 -137.3(14) . . . . ?
C18 C17 C21 C20 11(2) . . . . ?
C22 C17 C21 C20 -169(2) . . . . ?
Ti1 C17 C21 C20 91.8(17) . . . . ?
Ti2 C17 C21 C20 64.1(13) . . . . ?
C18 C17 C21 Ti2 -53.1(13) . . . . ?
C22 C17 C21 Ti2 127(3) . . . . ?
Ti1 C17 C21 Ti2 27.7(12) . . . . ?
C19 C20 C21 C17 -12(2) . . . . ?
Ti2 C20 C21 C17 -71.4(14) . . . . ?
C19 C20 C21 Ti2 59.4(15) . . . . ?
C21 C17 C22 C23 177(3) . . . . ?
C18 C17 C22 C23 -3(2) . . . . ?
Ti1 C17 C22 C23 -65.3(13) . . . . ?
Ti2 C17 C22 C23 -75(2) . . . . ?
C21 C17 C22 Si1 29(3) . . . . ?
C18 C17 C22 Si1 -150.8(15) . . . . ?
Ti1 C17 C22 Si1 146.8(15) . . . . ?
Ti2 C17 C22 Si1 137.1(13) . . . . ?
C21 C17 C22 Ti1 -118(3) . . . . ?
C18 C17 C22 Ti1 62.4(12) . . . . ?
Ti2 C17 C22 Ti1 -9.7(14) . . . . ?
C17 C22 C23 C24 6(2) . . . . ?
Si1 C22 C23 C24 153.2(12) . . . . ?
Ti1 C22 C23 C24 -63.3(14) . . . . ?
C17 C22 C23 Ti1 69.3(12) . . . . ?
Si1 C22 C23 Ti1 -143.5(13) . . . . ?
C22 C23 C24 C18 -7(2) . . . . ?
Ti1 C23 C24 C18 -71.8(11) . . . . ?
C22 C23 C24 Ti1 65.0(16) . . . . ?
C17 C18 C24 C23 4.6(19) . . . . ?
C19 C18 C24 C23 -167.0(19) . . . . ?
Ti2 C18 C24 C23 99.0(16) . . . . ?
Ti1 C18 C24 C23 68.0(11) . . . . ?
C17 C18 C24 Ti1 -63.4(13) . . . . ?
C19 C18 C24 Ti1 125(2) . . . . ?
Ti2 C18 C24 Ti1 30.9(11) . . . . ?
N3 C65 C66 N4 -2(2) . . . . ?
C62 C65 C66 N4 175(2) . . . . ?
N3 C65 C66 C63 180(2) . . . . ?
C62 C65 C66 C63 -3(4) . . . . ?
C71 C67 C68 C69 -2(2) . . . . ?
Si7 C67 C68 C69 -157.4(14) . . . . ?
Ti3 C67 C68 C69 63.9(14) . . . . ?
C71 C67 C68 Ti3 -65.8(13) . . . . ?
Si7 C67 C68 Ti3 138.8(12) . . . . ?
C67 C68 C69 C70 8(2) . . . . ?
Ti3 C68 C69 C70 74.1(14) . . . . ?
C67 C68 C69 Ti3 -66.2(13) . . . . ?
C68 C69 C70 C74 170(3) . . . . ?
Ti3 C69 C70 C74 -122(4) . . . . ?
C68 C69 C70 C71 -10(2) . . . . ?
Ti3 C69 C70 C71 58.9(12) . . . . ?
C68 C69 C70 Ti4 -91.6(18) . . . . ?
Ti3 C69 C70 Ti4 -22.9(12) . . . . ?
C68 C69 C70 Ti3 -68.6(13) . . . . ?
C68 C67 C71 C72 -159(3) . . . . ?
Si7 C67 C71 C72 -3(4) . . . . ?
Ti3 C67 C71 C72 138(3) . . . . ?
C68 C67 C71 C70 -4(2) . . . . ?
Si7 C67 C71 C70 151.1(13) . . . . ?
Ti3 C67 C71 C70 -67.2(13) . . . . ?
C68 C67 C71 Ti3 62.8(11) . . . . ?
Si7 C67 C71 Ti3 -141.7(12) . . . . ?
C68 C67 C71 Ti4 72.6(17) . . . . ?
Si7 C67 C71 Ti4 -131.8(13) . . . . ?
Ti3 C67 C71 Ti4 9.8(12) . . . . ?
C69 C70 C71 C72 173.9(17) . . . . ?
C74 C70 C71 C72 -6(2) . . . . ?
Ti4 C70 C71 C72 -64.2(14) . . . . ?
Ti3 C70 C71 C72 -129.6(15) . . . . ?
C69 C70 C71 C67 9(2) . . . . ?
C74 C70 C71 C67 -170.9(17) . . . . ?
Ti4 C70 C71 C67 130.7(15) . . . . ?
Ti3 C70 C71 C67 65.3(13) . . . . ?
C69 C70 C71 Ti3 -56.5(13) . . . . ?
C74 C70 C71 Ti3 123.8(15) . . . . ?
Ti4 C70 C71 Ti3 65.4(4) . . . . ?
C69 C70 C71 Ti4 -121.9(15) . . . . ?
C74 C70 C71 Ti4 58.5(13) . . . . ?
Ti3 C70 C71 Ti4 -65.4(4) . . . . ?
C67 C71 C72 C73 159(2) . . . . ?
C70 C71 C72 C73 4(2) . . . . ?
Ti3 C71 C72 C73 -78.2(19) . . . . ?
Ti4 C71 C72 C73 -56.9(15) . . . . ?
C67 C71 C72 Ti4 -144(3) . . . . ?
C70 C71 C72 Ti4 61.1(12) . . . . ?
Ti3 C71 C72 Ti4 -21.3(11) . . . . ?
C71 C72 C73 C74 -1(2) . . . . ?
Ti4 C72 C73 C74 -63.0(12) . . . . ?
C71 C72 C73 Ti4 62.0(16) . . . . ?
C72 C73 C74 C70 -3(2) . . . . ?
Ti4 C73 C74 C70 -72.7(13) . . . . ?
C72 C73 C74 Si5 -152.0(14) . . . . ?
Ti4 C73 C74 Si5 138.1(13) . . . . ?
C72 C73 C74 Ti4 69.9(14) . . . . ?
C69 C70 C74 C73 -174(3) . . . . ?
C71 C70 C74 C73 5(2) . . . . ?
Ti4 C70 C74 C73 70.4(11) . . . . ?
Ti3 C70 C74 C73 81.6(18) . . . . ?
C69 C70 C74 Si5 -28(5) . . . . ?
C71 C70 C74 Si5 151.8(13) . . . . ?
Ti4 C70 C74 Si5 -143.0(16) . . . . ?
Ti3 C70 C74 Si5 -131.8(12) . . . . ?
C69 C70 C74 Ti4 115(4) . . . . ?
C71 C70 C74 Ti4 -65.2(13) . . . . ?
Ti3 C70 C74 Ti4 11.2(12) . . . . ?
C81 C75 C77 C78 0(2) . . . . ?
Si8 C75 C77 C78 -146.7(14) . . . . ?
Ti3 C75 C77 C78 71.2(14) . . . . ?
C81 C75 C77 Ti3 -71.6(13) . . . . ?
Si8 C75 C77 Ti3 142.2(13) . . . . ?
C75 C77 C78 C79 3(2) . . . . ?
Ti3 C77 C78 C79 68.2(15) . . . . ?
C75 C77 C78 Ti3 -65.2(14) . . . . ?
C77 C78 C79 C80 168(2) . . . . ?
Ti3 C78 C79 C80 -132(3) . . . . ?
C77 C78 C79 C81 -4(2) . . . . ?
Ti3 C78 C79 C81 55.9(14) . . . . ?
C77 C78 C79 Ti4 -87.1(18) . . . . ?
Ti3 C78 C79 Ti4 -27.0(12) . . . . ?
C77 C78 C79 Ti3 -60.1(14) . . . . ?
C78 C79 C80 C76 -175(3) . . . . ?
C81 C79 C80 C76 -3(2) . . . . ?
Ti4 C79 C80 C76 62.6(12) . . . . ?
Ti3 C79 C80 C76 74.3(17) . . . . ?
C78 C79 C80 Si6 -19(4) . . . . ?
C81 C79 C80 Si6 152.2(14) . . . . ?
Ti4 C79 C80 Si6 -141.9(14) . . . . ?
Ti3 C79 C80 Si6 -130.3(14) . . . . ?
C78 C79 C80 Ti4 123(3) . . . . ?
C81 C79 C80 Ti4 -65.9(16) . . . . ?
Ti3 C79 C80 Ti4 11.7(11) . . . . ?
C82 C76 C80 C79 0(2) . . . . ?
Ti4 C76 C80 C79 -65.6(13) . . . . ?
C82 C76 C80 Si6 -158.8(13) . . . . ?
Ti4 C76 C80 Si6 135.7(12) . . . . ?
C82 C76 C80 Ti4 65.5(14) . . . . ?
C77 C75 C81 C82 -174(3) . . . . ?
Si8 C75 C81 C82 -33(5) . . . . ?
Ti3 C75 C81 C82 117(3) . . . . ?
C77 C75 C81 C79 -2(2) . . . . ?
Si8 C75 C81 C79 138.9(16) . . . . ?
Ti3 C75 C81 C79 -70.9(15) . . . . ?
C77 C75 C81 Ti3 68.6(12) . . . . ?
Si8 C75 C81 Ti3 -150.2(18) . . . . ?
C77 C75 C81 Ti4 78(2) . . . . ?
Si8 C75 C81 Ti4 -140.5(12) . . . . ?
Ti3 C75 C81 Ti4 9.7(14) . . . . ?
C80 C79 C81 C75 -170.4(16) . . . . ?
C78 C79 C81 C75 4(2) . . . . ?
Ti4 C79 C81 C75 125.3(15) . . . . ?
Ti3 C79 C81 C75 62.0(14) . . . . ?
C80 C79 C81 C82 5(2) . . . . ?
C78 C79 C81 C82 179.7(15) . . . . ?
Ti4 C79 C81 C82 -59.1(12) . . . . ?
Ti3 C79 C81 C82 -122.4(14) . . . . ?
C80 C79 C81 Ti3 127.6(16) . . . . ?
C78 C79 C81 Ti3 -57.9(15) . . . . ?
Ti4 C79 C81 Ti3 63.3(4) . . . . ?
C80 C79 C81 Ti4 64.3(16) . . . . ?
C78 C79 C81 Ti4 -121.2(15) . . . . ?
Ti3 C79 C81 Ti4 -63.3(4) . . . . ?
C80 C76 C82 C81 4(2) . . . . ?
Ti4 C76 C82 C81 71.0(14) . . . . ?
C80 C76 C82 Ti4 -67.5(13) . . . . ?
C75 C81 C82 C76 167(3) . . . . ?
C79 C81 C82 C76 -5(2) . . . . ?
Ti3 C81 C82 C76 -93(2) . . . . ?
Ti4 C81 C82 C76 -67.3(14) . . . . ?
C75 C81 C82 Ti4 -126(3) . . . . ?
C79 C81 C82 Ti4 62.1(13) . . . . ?
Ti3 C81 C82 Ti4 -25.2(13) . . . . ?
N2 C1 N1 C6 3(3) . . . . ?
Ti1 C1 N1 C6 173.9(14) . . . . ?
N2 C1 N1 C3 172.8(15) . . . . ?
Ti1 C1 N1 C3 -17(3) . . . . ?
C7 C6 N1 C1 -2(3) . . . . ?
C4 C6 N1 C1 178(2) . . . . ?
C7 C6 N1 C3 -172.1(19) . . . . ?
C4 C6 N1 C3 9(3) . . . . ?
N1 C1 N2 C8 -172(2) . . . . ?
Ti1 C1 N2 C8 16(3) . . . . ?
N1 C1 N2 C7 -3(2) . . . . ?
Ti1 C1 N2 C7 -174.8(13) . . . . ?
C6 C7 N2 C1 2(2) . . . . ?
C5 C7 N2 C1 177.7(16) . . . . ?
C6 C7 N2 C8 171.9(19) . . . . ?
C5 C7 N2 C8 -12(3) . . . . ?
N4 C2 N3 C65 4(2) . . . . ?
Ti3 C2 N3 C65 -176.7(12) . . . . ?
N4 C2 N3 C61 171.3(15) . . . . ?
Ti3 C2 N3 C61 -10(3) . . . . ?
C66 C65 N3 C2 -2(2) . . . . ?
C62 C65 N3 C2 -178.9(18) . . . . ?
C66 C65 N3 C61 -169.8(17) . . . . ?
C62 C65 N3 C61 13(3) . . . . ?
C65 C66 N4 C2 5(3) . . . . ?
C63 C66 N4 C2 -176.8(18) . . . . ?
C65 C66 N4 C64 177.6(17) . . . . ?
C63 C66 N4 C64 -4(3) . . . . ?
N3 C2 N4 C66 -5(2) . . . . ?
Ti3 C2 N4 C66 175.7(15) . . . . ?
N3 C2 N4 C64 -178.3(16) . . . . ?
Ti3 C2 N4 C64 3(3) . . . . ?
C33 C32 Si1 C26 -93.4(18) . . . . ?
C31 C32 Si1 C26 36.4(17) . . . . ?
C33 C32 Si1 C29 32.0(19) . . . . ?
C31 C32 Si1 C29 161.8(13) . . . . ?
C33 C32 Si1 C22 151.2(15) . . . . ?
C31 C32 Si1 C22 -78.9(16) . . . . ?
C25 C26 Si1 C32 59.1(16) . . . . ?
C27 C26 Si1 C32 -68.6(14) . . . . ?
C25 C26 Si1 C29 -66.7(15) . . . . ?
C27 C26 Si1 C29 165.6(12) . . . . ?
C25 C26 Si1 C22 174.0(13) . . . . ?
C27 C26 Si1 C22 46.3(15) . . . . ?
C30 C29 Si1 C32 165.8(13) . . . . ?
C28 C29 Si1 C32 -67.1(16) . . . . ?
C30 C29 Si1 C26 -66.5(14) . . . . ?
C28 C29 Si1 C26 60.6(15) . . . . ?
C30 C29 Si1 C22 49.9(15) . . . . ?
C28 C29 Si1 C22 177.0(13) . . . . ?
C23 C22 Si1 C32 17.2(18) . . . . ?
C17 C22 Si1 C32 158.4(15) . . . . ?
Ti1 C22 Si1 C32 -87.9(18) . . . . ?
C23 C22 Si1 C26 -104.0(17) . . . . ?
C17 C22 Si1 C26 37.2(18) . . . . ?
Ti1 C22 Si1 C26 150.8(15) . . . . ?
C23 C22 Si1 C29 136.8(16) . . . . ?
C17 C22 Si1 C29 -82.0(16) . . . . ?
Ti1 C22 Si1 C29 31.7(19) . . . . ?
C16 C9 Si2 C50 176.0(15) . . . . ?
C10 C9 Si2 C50 -44.2(18) . . . . ?
Ti2 C9 Si2 C50 77.0(14) . . . . ?
C16 C9 Si2 C47 -67.8(16) . . . . ?
C10 C9 Si2 C47 72.0(16) . . . . ?
Ti2 C9 Si2 C47 -166.8(11) . . . . ?
C16 C9 Si2 C44 54.2(17) . . . . ?
C10 C9 Si2 C44 -166.0(15) . . . . ?
Ti2 C9 Si2 C44 -44.8(14) . . . . ?
C49 C50 Si2 C9 -86.7(16) . . . . ?
C51 C50 Si2 C9 145.6(14) . . . . ?
C49 C50 Si2 C47 159.4(15) . . . . ?
C51 C50 Si2 C47 31.7(17) . . . . ?
C49 C50 Si2 C44 39.1(18) . . . . ?
C51 C50 Si2 C44 -88.6(16) . . . . ?
C48 C47 Si2 C9 -58.9(14) . . . . ?
C46 C47 Si2 C9 69.4(16) . . . . ?
C48 C47 Si2 C50 59.4(16) . . . . ?
C46 C47 Si2 C50 -172.3(15) . . . . ?
C48 C47 Si2 C44 177.1(13) . . . . ?
C46 C47 Si2 C44 -54.6(17) . . . . ?
C42 C40 Si3 C34 89.7(15) . . . . ?
C41 C40 Si3 C34 -38.6(13) . . . . ?
C42 C40 Si3 C19 -154.0(14) . . . . ?
C41 C40 Si3 C19 77.7(14) . . . . ?
C42 C40 Si3 C37 -35.7(16) . . . . ?
C41 C40 Si3 C37 -164.0(11) . . . . ?
C35 C34 Si3 C40 78.8(13) . . . . ?
C36 C34 Si3 C40 -44.0(14) . . . . ?
C35 C34 Si3 C19 -39.0(15) . . . . ?
C36 C34 Si3 C19 -161.8(12) . . . . ?
C35 C34 Si3 C37 -154.4(12) . . . . ?
C36 C34 Si3 C37 82.8(14) . . . . ?
C20 C19 Si3 C40 -164.3(16) . . . . ?
C18 C19 Si3 C40 -23.9(19) . . . . ?
Ti2 C19 Si3 C40 93.0(15) . . . . ?
C20 C19 Si3 C34 -41.5(19) . . . . ?
C18 C19 Si3 C34 98.9(17) . . . . ?
Ti2 C19 Si3 C34 -144.2(13) . . . . ?
C20 C19 Si3 C37 74.9(18) . . . . ?
C18 C19 Si3 C37 -144.7(15) . . . . ?
Ti2 C19 Si3 C37 -27.8(16) . . . . ?
C38 C37 Si3 C40 -161.2(12) . . . . ?
C39 C37 Si3 C40 79.7(13) . . . . ?
C38 C37 Si3 C34 70.3(14) . . . . ?
C39 C37 Si3 C34 -48.9(13) . . . . ?
C38 C37 Si3 C19 -43.1(14) . . . . ?
C39 C37 Si3 C19 -162.3(11) . . . . ?
C56 C57 Si4 C13 -44.1(17) . . . . ?
C55 C57 Si4 C13 -173.4(11) . . . . ?
C56 C57 Si4 C59 -165.5(15) . . . . ?
C55 C57 Si4 C59 65.3(13) . . . . ?
C56 C57 Si4 C53 78.2(19) . . . . ?
C55 C57 Si4 C53 -51.0(15) . . . . ?
C12 C13 Si4 C57 -43.4(17) . . . . ?
C14 C13 Si4 C57 96.4(17) . . . . ?
Ti1 C13 Si4 C57 -142.1(13) . . . . ?
C12 C13 Si4 C59 68.4(18) . . . . ?
C14 C13 Si4 C59 -151.9(15) . . . . ?
Ti1 C13 Si4 C59 -30.4(16) . . . . ?
C12 C13 Si4 C53 -165.5(15) . . . . ?
C14 C13 Si4 C53 -26(2) . . . . ?
Ti1 C13 Si4 C53 95.8(13) . . . . ?
C60 C59 Si4 C57 59.6(17) . . . . ?
C58 C59 Si4 C57 -172.1(15) . . . . ?
C60 C59 Si4 C13 -53.9(17) . . . . ?
C58 C59 Si4 C13 74.4(17) . . . . ?
C60 C59 Si4 C53 178.1(14) . . . . ?
C58 C59 Si4 C53 -53.6(17) . . . . ?
C102 C105 Si5 C109 -83.3(13) . . . . ?
C104 C105 Si5 C109 154.4(11) . . . . ?
C102 C105 Si5 C106 39.2(15) . . . . ?
C104 C105 Si5 C106 -83.1(12) . . . . ?
C102 C105 Si5 C74 159.8(12) . . . . ?
C104 C105 Si5 C74 37.5(14) . . . . ?
C110 C109 Si5 C105 -79.1(13) . . . . ?
C108 C109 Si5 C105 45.1(13) . . . . ?
C110 C109 Si5 C106 154.7(12) . . . . ?
C108 C109 Si5 C106 -81.1(14) . . . . ?
C110 C109 Si5 C74 35.3(15) . . . . ?
C108 C109 Si5 C74 159.5(12) . . . . ?
C103 C106 Si5 C105 40.9(15) . . . . ?
C107 C106 Si5 C105 -83.7(14) . . . . ?
C103 C106 Si5 C109 161.6(12) . . . . ?
C107 C106 Si5 C109 36.9(15) . . . . ?
C103 C106 Si5 C74 -78.3(14) . . . . ?
C107 C106 Si5 C74 157.0(12) . . . . ?
C117 C116 Si6 C80 -73.0(14) . . . . ?
C92 C116 Si6 C80 157.1(12) . . . . ?
C117 C116 Si6 C87 177.9(12) . . . . ?
C92 C116 Si6 C87 48.0(15) . . . . ?
C117 C116 Si6 C84 54.4(16) . . . . ?
C92 C116 Si6 C84 -75.6(15) . . . . ?
C79 C80 Si6 C116 -160.2(15) . . . . ?
C76 C80 Si6 C116 -8.1(17) . . . . ?
Ti4 C80 Si6 C116 84.5(15) . . . . ?
C79 C80 Si6 C87 -46.0(17) . . . . ?
C76 C80 Si6 C87 106.2(16) . . . . ?
Ti4 C80 Si6 C87 -161.2(14) . . . . ?
C79 C80 Si6 C84 73.3(18) . . . . ?
C76 C80 Si6 C84 -134.6(15) . . . . ?
Ti4 C80 Si6 C84 -42.0(19) . . . . ?
C95 C97 Si7 C94 -36.7(16) . . . . ?
C98 C97 Si7 C94 89.9(16) . . . . ?
C95 C97 Si7 C99 -160.6(13) . . . . ?
C98 C97 Si7 C99 -34.0(18) . . . . ?
C95 C97 Si7 C67 79.4(15) . . . . ?
C98 C97 Si7 C67 -154.0(15) . . . . ?
C96 C94 Si7 C97 -48.1(16) . . . . ?
C93 C94 Si7 C97 75.9(15) . . . . ?
C96 C94 Si7 C99 76.4(16) . . . . ?
C93 C94 Si7 C99 -159.6(13) . . . . ?
C96 C94 Si7 C67 -164.2(14) . . . . ?
C93 C94 Si7 C67 -40.2(16) . . . . ?
C101 C99 Si7 C97 -159.6(15) . . . . ?
C100 C99 Si7 C97 76.8(17) . . . . ?
C101 C99 Si7 C94 72.1(17) . . . . ?
C100 C99 Si7 C94 -51.5(17) . . . . ?
C101 C99 Si7 C67 -43.6(19) . . . . ?
C100 C99 Si7 C67 -167.1(14) . . . . ?
C111 C83 Si8 C86 -172.4(15) . . . . ?
C112 C83 Si8 C86 59.5(12) . . . . ?
C111 C83 Si8 C75 60.1(19) . . . . ?
C112 C83 Si8 C75 -68.0(13) . . . . ?
C111 C83 Si8 C115 -52.6(17) . . . . ?
C112 C83 Si8 C115 179.3(11) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C8 H1FA Cl2 0.98 2.88 3.791(18) 155.4 2_666 yes
C61 H5GA Cl1 0.98 2.95 3.847(18) 152.9 2_656 yes
C8 H1FA Cl2 0.98 2.88 3.791(18) 155.4 2_666 yes
C61 H5GA Cl1 0.98 2.95 3.847(18) 152.9 2_656 yes

_refine_diff_density_max         0.427
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.056

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