#------------------------------------------------------------------------------
#$Date: 2016-03-21 08:04:25 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178593 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/04/4070497.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4070497
loop_
_publ_author_name
'Scherer, Axel'
'Haase, Detlev'
'Saak, Wolfgang'
'Beckhaus, Rüdiger'
'Meetsma, Auke'
'Bouwkamp, Marco W.'
_publ_section_title
;
 Low-Valent Pentafulvene Titanium Dinitrogen Complex as a Precursor for
 Cationic Titanium Complexes
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              6969
_journal_paper_doi               10.1021/om900875e
_journal_volume                  28
_journal_year                    2009
_chemical_compound_source        'see text'
_chemical_formula_moiety
'C29 H41 O Ti, C24 H20 B, 0.5(C6 H12), 2(C4 H8 O)'
_chemical_formula_sum            'C64 H83 B O3 Ti'
_chemical_formula_weight         958.98
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   direct
_audit_creation_date             '2004-02-06  08:25:40'
_audit_creation_method
;
 PLATON <TABLE ACC> option 
 SHELXL97-2 & Manual Editing 
;
_audit_update_record
;
?

2009-09-28 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 99.080(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7758(8)
_cell_length_b                   22.193(2)
_cell_length_c                   21.726(2)
_cell_measurement_reflns_used    6207
_cell_measurement_temperature    200(1)
_cell_measurement_theta_max      21.02
_cell_measurement_theta_min      2.54
_cell_volume                     5606.7(8)
_computing_cell_refinement       'SAINT-Plus, (Bruker, 2001'
_computing_data_collection       'SMART, (Bruker, 2001)'
_computing_data_reduction        SAINT-Pus
_computing_molecular_graphics
;
 PLUTO (Meetsma, 2003) 
 PLATON (Spek, 2003)
;
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
 DIRDIF-99 (Beurskens et al., 1999)
;
_diffrn_ambient_temperature      200(1)
_diffrn_detector_area_resol_mean 66.06
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
  Bruker Smart Apex 
;
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_detector
;
  CCD area-detector
;
_diffrn_radiation_monochromator  'parallel mounted graphite'
_diffrn_radiation_source         'fine focus sealed Siemens Mo tube '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0701
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            39473
_diffrn_reflns_reduction_process
;
 Intensity data were corrected for Lorentz and polarization
  effects, decay and absorption and reduced to F~o~^2^
  using SAINT-Plus & SADABS (Bruker, 2001)
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_T_max  0.9599
_exptl_absorpt_correction_T_min  0.8176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, (Bruker, 2001))'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         9881
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0628P)²+3.5283P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1473
_refine_ls_wR_factor_ref         0.1699
_reflns_number_gt                6372
_reflns_number_total             9881
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om900875e_si_001.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-Scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4070497
#BEGIN Tags that were not found in dictionaries:
_vrn_publ_code_void_volume       106.4
_vrn_publ_code_frame_time_sec    10.0
_vrn_publ_code_meas_time_hour    8.0
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ti1 Ti Uani 0.17496(4) 0.24274(3) 0.39936(2) 1.000 0.0454(2)
O1 O Uani 0.20983(17) 0.17255(10) 0.46714(10) 1.000 0.0572(8)
C11 C Uani 0.2285(3) 0.34716(16) 0.39325(15) 1.000 0.0586(11)
C12 C Uani 0.3048(3) 0.31435(15) 0.36176(14) 1.000 0.0550(11)
C13 C Uani 0.3723(3) 0.27561(17) 0.40587(15) 1.000 0.0614(13)
C14 C Uani 0.3363(3) 0.28530(18) 0.46482(15) 1.000 0.0641(13)
C15 C Uani 0.2449(3) 0.32796(17) 0.45642(15) 1.000 0.0606(11)
C16 C Uani 0.1570(3) 0.40012(16) 0.36595(19) 1.000 0.0768(16)
C17 C Uani 0.3280(3) 0.32963(17) 0.29714(15) 1.000 0.0668(14)
C18 C Uani 0.4741(3) 0.2383(2) 0.39430(18) 1.000 0.0808(16)
C19 C Uani 0.3951(3) 0.2612(2) 0.52681(18) 1.000 0.0953(19)
C110 C Uani 0.1885(4) 0.3550(2) 0.50812(19) 1.000 0.0879(17)
C111 C Uani 0.2936(3) 0.1232(2) 0.47020(18) 1.000 0.0869(17)
C112 C Uani 0.2864(4) 0.08945(17) 0.52779(18) 1.000 0.0785(16)
C113 C Uani 0.2174(3) 0.12762(18) 0.56569(16) 1.000 0.0709(14)
C114 C Uani 0.1438(3) 0.16513(19) 0.51874(16) 1.000 0.0713(14)
C115 C Uani 0.0093(2) 0.18631(15) 0.37635(14) 1.000 0.0500(11)
C116 C Uani -0.0294(2) 0.23532(15) 0.40786(15) 1.000 0.0525(11)
C117 C Uani -0.0134(2) 0.28759(15) 0.37416(15) 1.000 0.0529(11)
C118 C Uani 0.0348(2) 0.27156(14) 0.32131(14) 1.000 0.0471(10)
C119 C Uani 0.0531(2) 0.20745(14) 0.32168(14) 1.000 0.0460(10)
C120 C Uani 0.1474(3) 0.17985(14) 0.29911(14) 1.000 0.0507(11)
C121 C Uani 0.1800(3) 0.20059(14) 0.23717(14) 1.000 0.0505(10)
C122 C Uani 0.0963(3) 0.16949(15) 0.18450(16) 1.000 0.0647(12)
C123 C Uani 0.1076(4) 0.10093(17) 0.1900(2) 1.000 0.0815(16)
C124 C Uani 0.0809(4) 0.08043(17) 0.2537(2) 1.000 0.0867(16)
C125 C Uani 0.1651(3) 0.11195(16) 0.30621(18) 1.000 0.0687(14)
C126 C Uani 0.3031(3) 0.18170(16) 0.23074(16) 1.000 0.0625(12)
C127 C Uani 0.3161(4) 0.11388(18) 0.23657(19) 1.000 0.0775(17)
C128 C Uani 0.2322(4) 0.08307(18) 0.1847(2) 1.000 0.0939(18)
C129 C Uani 0.2901(3) 0.09466(18) 0.30102(19) 1.000 0.0816(16)
C21 C Uani 0.3134(2) 0.29727(13) 0.06284(13) 1.000 0.0420(9)
C22 C Uani 0.4173(2) 0.27094(14) 0.09073(14) 1.000 0.0476(10)
C23 C Uani 0.4452(3) 0.21102(16) 0.08167(16) 1.000 0.0583(11)
C24 C Uani 0.3697(3) 0.17371(16) 0.04397(17) 1.000 0.0646(14)
C25 C Uani 0.2663(3) 0.19797(16) 0.01540(17) 1.000 0.0640(12)
C26 C Uani 0.2395(3) 0.25776(14) 0.02465(16) 1.000 0.0542(11)
C27 C Uani 0.1777(2) 0.37266(12) 0.11962(13) 1.000 0.0392(9)
C28 C Uani 0.1014(2) 0.32596(13) 0.12810(13) 1.000 0.0420(9)
C29 C Uani 0.0128(2) 0.33317(14) 0.16322(13) 1.000 0.0468(10)
C210 C Uani -0.0026(2) 0.38743(14) 0.19136(14) 1.000 0.0487(10)
C211 C Uani 0.0720(3) 0.43417(14) 0.18508(15) 1.000 0.0533(11)
C212 C Uani 0.1600(3) 0.42649(14) 0.14978(14) 1.000 0.0493(11)
C213 C Uani 0.2150(2) 0.39299(12) 0.00245(13) 1.000 0.0408(9)
C214 C Uani 0.1088(2) 0.42342(13) -0.01009(14) 1.000 0.0455(10)
C215 C Uani 0.0621(3) 0.44290(14) -0.06931(15) 1.000 0.0515(11)
C216 C Uani 0.1192(3) 0.43297(15) -0.11942(15) 1.000 0.0567(11)
C217 C Uani 0.2247(3) 0.40331(15) -0.10913(14) 1.000 0.0544(11)
C218 C Uani 0.2703(2) 0.38445(14) -0.04943(14) 1.000 0.0471(10)
C219 C Uani 0.3850(2) 0.41034(12) 0.10107(13) 1.000 0.0407(9)
C220 C Uani 0.4277(2) 0.45863(13) 0.07056(14) 1.000 0.0467(10)
C221 C Uani 0.5193(3) 0.49468(15) 0.09847(16) 1.000 0.0558(11)
C222 C Uani 0.5720(3) 0.48287(15) 0.15849(16) 1.000 0.0572(11)
C223 C Uani 0.5324(3) 0.43552(15) 0.19112(15) 1.000 0.0565(11)
C224 C Uani 0.4409(2) 0.40056(14) 0.16300(14) 1.000 0.0490(10)
B2 B Uani 0.2745(3) 0.36800(15) 0.07188(15) 1.000 0.0399(10)
C51 C Uani 0.431(2) 0.4802(9) 0.4530(7) 1.000 0.336(10)
C52 C Uani 0.515(2) 0.4434(4) 0.4852(12) 1.000 0.333(14)
C53 C Uani 0.3996(18) 0.5165(18) 0.5022(15) 1.000 0.51(2)
O3 O Uani 0.7527(3) 0.2447(2) 0.1809(2) 1.000 0.1295(19)
C31 C Uani 0.7273(4) 0.2918(3) 0.2192(3) 1.000 0.110(2)
C32 C Uani 0.6564(5) 0.2678(3) 0.2637(3) 1.000 0.144(3)
C33 C Uani 0.6515(6) 0.2045(4) 0.2543(4) 1.000 0.169(4)
C34 C Uani 0.7403(5) 0.1916(3) 0.2139(3) 1.000 0.138(3)
O4 O Uani 0.8221(15) 0.4433(5) 0.3702(12) 1.000 0.385(12)
C41 C Uani 0.8958(12) 0.4731(10) 0.4137(4) 1.000 0.269(11)
C42 C Uani 0.7871(15) 0.4852(13) 0.3240(8) 1.000 0.392(16)
C43 C Uani 0.9270(9) 0.5303(6) 0.3801(9) 1.000 0.266(8)
C44 C Uani 0.886(2) 0.5154(6) 0.3205(10) 1.000 0.312(12)
H110' H Uiso 0.11202 0.37020 0.49069 1.000 0.1318
H110" H Uiso 0.23581 0.38820 0.52771 1.000 0.1318
H111' H Uiso 0.27503 0.09653 0.43342 1.000 0.1042
H112' H Uiso 0.24803 0.05014 0.51788 1.000 0.0939
H113' H Uiso 0.26840 0.15318 0.59554 1.000 0.0849
H114' H Uiso 0.12814 0.20474 0.53661 1.000 0.0856
H122' H Uiso 0.11382 0.18262 0.14347 1.000 0.0773
H124' H Uiso 0.00058 0.09099 0.25745 1.000 0.1041
H126' H Uiso 0.35836 0.20154 0.26359 1.000 0.0747
H128' H Uiso 0.24997 0.09540 0.14346 1.000 0.1125
H129' H Uiso 0.30060 0.05060 0.30631 1.000 0.0976
H16 H Uiso 0.20718 0.43490 0.36310 1.000 0.1150
H16' H Uiso 0.10021 0.41017 0.39281 1.000 0.1150
H16" H Uiso 0.11725 0.38964 0.32424 1.000 0.1150
H17 H Uiso 0.25507 0.33804 0.26996 1.000 0.0999
H17' H Uiso 0.36622 0.29553 0.28036 1.000 0.0999
H17" H Uiso 0.37764 0.36524 0.29917 1.000 0.0999
H18 H Uiso 0.54429 0.26261 0.40315 1.000 0.1215
H18' H Uiso 0.46284 0.22529 0.35066 1.000 0.1215
H18" H Uiso 0.48120 0.20291 0.42156 1.000 0.1215
H19 H Uiso 0.44787 0.29178 0.54756 1.000 0.1430
H19' H Uiso 0.43847 0.22478 0.51999 1.000 0.1430
H19" H Uiso 0.33720 0.25151 0.55308 1.000 0.1430
H110 H Uiso 0.18111 0.32399 0.53939 1.000 0.1318
H111 H Uiso 0.37212 0.13938 0.47107 1.000 0.1042
H112 H Uiso 0.36424 0.08204 0.55122 1.000 0.0939
H113 H Uiso 0.16989 0.10216 0.58908 1.000 0.0849
H114 H Uiso 0.06967 0.14474 0.50416 1.000 0.0856
H115 H Uiso 0.00715 0.14539 0.38896 1.000 0.0599
H116 H Uiso -0.06098 0.23346 0.44545 1.000 0.0631
H117 H Uiso -0.03203 0.32737 0.38523 1.000 0.0632
H118 H Uiso 0.05252 0.29866 0.29033 1.000 0.0564
H121 H Uiso 0.17211 0.24535 0.23330 1.000 0.0606
H122 H Uiso 0.01633 0.18153 0.18729 1.000 0.0773
H123 H Uiso 0.05313 0.08125 0.15593 1.000 0.0980
H124 H Uiso 0.08941 0.03616 0.25757 1.000 0.1041
H125 H Uiso 0.14728 0.09893 0.34771 1.000 0.0823
H126 H Uiso 0.32064 0.19486 0.18972 1.000 0.0747
H127 H Uiso 0.39669 0.10229 0.23268 1.000 0.0928
H128 H Uiso 0.24084 0.03879 0.18830 1.000 0.1125
H129 H Uiso 0.34379 0.11506 0.33420 1.000 0.0976
H22 H Uiso 0.47103 0.29519 0.11702 1.000 0.0570
H23 H Uiso 0.51688 0.19553 0.10157 1.000 0.0699
H24 H Uiso 0.38820 0.13270 0.03789 1.000 0.0775
H25 H Uiso 0.21319 0.17334 -0.01085 1.000 0.0769
H26 H Uiso 0.16784 0.27285 0.00425 1.000 0.0649
H28 H Uiso 0.11043 0.28800 0.10924 1.000 0.0504
H29 H Uiso -0.03720 0.30041 0.16770 1.000 0.0561
H210 H Uiso -0.06361 0.39264 0.21475 1.000 0.0582
H211 H Uiso 0.06332 0.47169 0.20487 1.000 0.0640
H212 H Uiso 0.21013 0.45938 0.14611 1.000 0.0591
H214 H Uiso 0.06756 0.43086 0.02336 1.000 0.0546
H215 H Uiso -0.00972 0.46327 -0.07556 1.000 0.0617
H216 H Uiso 0.08692 0.44613 -0.16004 1.000 0.0683
H217 H Uiso 0.26536 0.39603 -0.14285 1.000 0.0652
H218 H Uiso 0.34280 0.36471 -0.04343 1.000 0.0565
H220 H Uiso 0.39316 0.46748 0.02903 1.000 0.0560
H221 H Uiso 0.54515 0.52730 0.07596 1.000 0.0670
H222 H Uiso 0.63482 0.50685 0.17736 1.000 0.0688
H223 H Uiso 0.56776 0.42707 0.23260 1.000 0.0676
H224 H Uiso 0.41453 0.36867 0.18629 1.000 0.0588
H51 H Uiso 0.36494 0.45637 0.43214 1.000 0.4004
H51' H Uiso 0.46198 0.50505 0.42166 1.000 0.4004
H52 H Uiso 0.49178 0.42686 0.52361 1.000 0.3977
H52' H Uiso 0.53581 0.40995 0.45888 1.000 0.3977
H53 H Uiso 0.32530 0.53707 0.48843 1.000 0.6134
H53' H Uiso 0.39309 0.49168 0.53927 1.000 0.6134
H31 H Uiso 0.68490 0.32402 0.19367 1.000 0.1320
H31' H Uiso 0.79925 0.30919 0.24199 1.000 0.1320
H32 H Uiso 0.69171 0.27737 0.30706 1.000 0.1730
H32' H Uiso 0.57822 0.28545 0.25582 1.000 0.1730
H33 H Uiso 0.57423 0.19207 0.23334 1.000 0.2032
H33' H Uiso 0.66938 0.18281 0.29449 1.000 0.2032
H34 H Uiso 0.81419 0.18023 0.23966 1.000 0.1657
H34' H Uiso 0.71496 0.15809 0.18480 1.000 0.1657
H41 H Uiso 0.96514 0.44848 0.42799 1.000 0.3205
H41' H Uiso 0.85865 0.48342 0.45016 1.000 0.3205
H42 H Uiso 0.75694 0.46534 0.28393 1.000 0.4688
H42' H Uiso 0.72743 0.51237 0.33582 1.000 0.4688
H43 H Uiso 0.88823 0.56634 0.39376 1.000 0.3192
H43' H Uiso 1.01108 0.53708 0.38635 1.000 0.3192
H44 H Uiso 0.86998 0.55196 0.29434 1.000 0.3729
H44' H Uiso 0.94068 0.48957 0.30263 1.000 0.3729
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ti1 C11 135.62(10) . . yes
O1 Ti1 C12 130.11(10) . . yes
O1 Ti1 C13 95.81(10) . . yes
O1 Ti1 C14 80.17(11) . . yes
O1 Ti1 C15 102.17(10) . . yes
O1 Ti1 C115 79.49(10) . . yes
O1 Ti1 C116 89.04(10) . . yes
O1 Ti1 C117 121.75(9) . . yes
O1 Ti1 C118 139.44(10) . . yes
O1 Ti1 C119 107.62(10) . . yes
C11 Ti1 C12 33.94(11) . . yes
C11 Ti1 C13 57.05(12) . . yes
C11 Ti1 C14 57.37(12) . . yes
C11 Ti1 C15 34.77(11) . . yes
C11 Ti1 C115 136.88(12) . . yes
C11 Ti1 C116 109.73(12) . . yes
C11 Ti1 C117 80.22(11) . . yes
C11 Ti1 C118 81.56(11) . . yes
C11 Ti1 C119 116.64(12) . . yes
C12 Ti1 C13 34.31(11) . . yes
C12 Ti1 C14 57.13(11) . . yes
C12 Ti1 C15 57.49(11) . . yes
C12 Ti1 C115 146.79(11) . . yes
C12 Ti1 C116 138.27(11) . . yes
C12 Ti1 C117 104.95(11) . . yes
C12 Ti1 C118 89.23(11) . . yes
C12 Ti1 C119 110.26(11) . . yes
C13 Ti1 C14 34.59(11) . . yes
C13 Ti1 C15 58.02(12) . . yes
C13 Ti1 C115 161.59(12) . . yes
C13 Ti1 C116 164.33(12) . . yes
C13 Ti1 C117 136.80(12) . . yes
C13 Ti1 C118 122.60(11) . . yes
C13 Ti1 C119 131.48(11) . . yes
C14 Ti1 C15 35.09(13) . . yes
C14 Ti1 C115 155.90(11) . . yes
C14 Ti1 C116 133.06(11) . . yes
C14 Ti1 C117 126.14(12) . . yes
C14 Ti1 C118 138.93(12) . . yes
C14 Ti1 C119 165.94(11) . . yes
C15 Ti1 C115 140.29(12) . . yes
C15 Ti1 C116 106.41(12) . . yes
C15 Ti1 C117 91.20(12) . . yes
C15 Ti1 C118 108.83(12) . . yes
C15 Ti1 C119 146.54(12) . . yes
C115 Ti1 C116 34.07(11) . . yes
C115 Ti1 C117 57.25(11) . . yes
C115 Ti1 C118 59.95(11) . . yes
C115 Ti1 C119 37.47(10) . . yes
C116 Ti1 C117 33.47(11) . . yes
C116 Ti1 C118 57.75(10) . . yes
C116 Ti1 C119 59.98(10) . . yes
C117 Ti1 C118 34.76(10) . . yes
C117 Ti1 C119 60.25(11) . . yes
C118 Ti1 C119 37.72(11) . . yes
Ti1 O1 C111 129.0(2) . . yes
Ti1 O1 C114 122.6(2) . . yes
C111 O1 C114 108.3(3) . . yes
C31 O3 C34 106.0(5) . . yes
C41 O4 C42 105.3(15) . . yes
Ti1 C11 C15 69.8(2) . . yes
Ti1 C11 C12 73.9(2) . . yes
C12 C11 C16 124.6(3) . . no
Ti1 C11 C16 129.4(2) . . yes
C12 C11 C15 108.2(3) . . no
C15 C11 C16 126.5(3) . . no
Ti1 C12 C13 72.2(2) . . yes
Ti1 C12 C17 132.4(2) . . yes
C11 C12 C17 123.8(3) . . no
C13 C12 C17 126.5(3) . . no
C11 C12 C13 108.3(3) . . no
Ti1 C12 C11 72.1(2) . . yes
Ti1 C13 C14 71.3(2) . . yes
Ti1 C13 C18 127.3(3) . . yes
C12 C13 C18 126.1(3) . . no
C14 C13 C18 126.0(3) . . no
Ti1 C13 C12 73.5(2) . . yes
C12 C13 C14 107.3(3) . . no
Ti1 C14 C19 127.0(3) . . yes
Ti1 C14 C13 74.1(2) . . yes
Ti1 C14 C15 70.8(2) . . yes
C15 C14 C19 125.5(3) . . no
C13 C14 C15 108.1(3) . . no
C13 C14 C19 125.9(3) . . no
Ti1 C15 C14 74.1(2) . . yes
Ti1 C15 C110 123.6(3) . . yes
C11 C15 C110 126.0(3) . . no
C14 C15 C110 125.4(3) . . no
C11 C15 C14 107.9(3) . . no
Ti1 C15 C11 75.4(2) . . yes
O1 C111 C112 106.8(3) . . yes
C111 C112 C113 106.7(3) . . no
C112 C113 C114 104.3(3) . . no
O1 C114 C113 105.4(3) . . yes
Ti1 C115 C119 66.58(15) . . yes
Ti1 C115 C116 78.55(17) . . yes
C116 C115 C119 109.6(3) . . no
Ti1 C116 C117 71.93(14) . . yes
Ti1 C116 C115 67.38(14) . . yes
C11 C16 H16 109.46 . . no
C11 C16 H16' 109.48 . . no
C11 C16 H16" 109.48 . . no
H16 C16 H16' 109.47 . . no
H16 C16 H16" 109.47 . . no
C115 C116 C117 107.9(3) . . no
H16' C16 H16" 109.47 . . no
C12 C17 H17' 109.48 . . no
C12 C17 H17" 109.47 . . no
H17 C17 H17' 109.46 . . no
H17 C17 H17" 109.47 . . no
H17' C17 H17" 109.51 . . no
Ti1 C117 C116 74.60(16) . . yes
Ti1 C117 C118 66.77(15) . . yes
C116 C117 C118 108.8(3) . . no
C12 C17 H17 109.44 . . no
C13 C18 H18 109.42 . . no
C13 C18 H18" 109.47 . . no
Ti1 C118 C117 78.47(17) . . yes
C13 C18 H18' 109.44 . . no
C117 C118 C119 109.0(3) . . no
H18 C18 H18" 109.51 . . no
Ti1 C118 C119 68.01(16) . . yes
H18 C18 H18' 109.46 . . no
H18' C18 H18" 109.54 . . no
H19 C19 H19' 109.44 . . no
C118 C119 C120 123.3(3) . . no
C14 C19 H19' 109.48 . . no
C14 C19 H19" 109.49 . . no
Ti1 C119 C115 75.95(17) . . yes
H19' C19 H19" 109.53 . . no
C115 C119 C118 104.7(2) . . no
C115 C119 C120 122.9(3) . . no
C14 C19 H19 109.43 . . no
H19 C19 H19" 109.45 . . no
Ti1 C119 C120 88.12(18) . . yes
Ti1 C119 C118 74.27(17) . . yes
C119 C120 C121 119.5(3) . . no
C119 C120 C125 119.5(3) . . no
C121 C120 C125 109.7(3) . . no
C122 C121 C126 108.1(3) . . no
C120 C121 C122 107.3(3) . . no
C120 C121 C126 111.7(3) . . no
C121 C122 C123 110.4(3) . . no
C124 C123 C128 108.9(4) . . no
C122 C123 C124 109.7(3) . . no
C122 C123 C128 108.8(3) . . no
C123 C124 C125 109.3(3) . . no
C120 C125 C129 110.8(3) . . no
C120 C125 C124 108.0(3) . . no
C124 C125 C129 109.9(3) . . no
C121 C126 C127 110.3(3) . . no
C126 C127 C128 109.6(3) . . no
C128 C127 C129 110.3(3) . . no
C126 C127 C129 108.6(3) . . no
C123 C128 C127 109.9(3) . . no
C125 C129 C127 109.1(3) . . no
C15 C110 H110 109.43 . . no
C15 C110 H110' 109.47 . . no
C15 C110 H110" 109.51 . . no
H110" C110 H110 109.48 . . no
H110' C110 H110" 109.51 . . no
H110' C110 H110 109.43 . . no
C112 C111 H111' 110.28 . . no
C112 C111 H111 110.33 . . no
O1 C111 H111 110.44 . . no
H111' C111 H111 108.60 . . no
O1 C111 H111' 110.36 . . no
C111 C112 H112' 110.42 . . no
C111 C112 H112 110.42 . . no
C113 C112 H112 110.38 . . no
H112' C112 H112 108.62 . . no
C113 C112 H112' 110.33 . . no
C112 C113 H113 110.92 . . no
C114 C113 H113' 110.90 . . no
H113' C113 H113 108.92 . . no
C114 C113 H113 110.89 . . no
C112 C113 H113' 110.90 . . no
O1 C114 H114' 110.68 . . no
C113 C114 H114 110.68 . . no
H114' C114 H114 108.78 . . no
O1 C114 H114 110.66 . . no
C113 C114 H114' 110.67 . . no
C116 C115 H115 125.20 . . no
Ti1 C115 H115 121.12 . . no
C119 C115 H115 125.19 . . no
C115 C116 H116 126.06 . . no
C117 C116 H116 126.06 . . no
Ti1 C116 H116 126.19 . . no
C116 C117 H117 125.60 . . no
Ti1 C117 H117 124.51 . . no
C118 C117 H117 125.57 . . no
C117 C118 H118 125.53 . . no
Ti1 C118 H118 119.59 . . no
C119 C118 H118 125.49 . . no
C122 C121 H121 109.91 . . no
C126 C121 H121 109.87 . . no
C22 C21 B2 125.6(3) . . yes
C26 C21 B2 120.2(2) . . yes
C120 C121 H121 109.91 . . no
C22 C21 C26 114.2(3) . . no
C121 C122 H122 109.57 . . no
C123 C122 H122' 109.57 . . no
C123 C122 H122 109.60 . . no
H122' C122 H122 108.13 . . no
C121 C122 H122' 109.58 . . no
C21 C22 C23 123.1(3) . . no
C22 C23 C24 120.8(3) . . no
C122 C123 H123 109.80 . . no
C128 C123 H123 109.83 . . no
C124 C123 H123 109.82 . . no
C125 C124 H124' 109.88 . . no
C123 C124 H124 109.77 . . no
C125 C124 H124 109.88 . . no
H124' C124 H124 108.25 . . no
C23 C24 C25 118.0(3) . . no
C123 C124 H124' 109.76 . . no
C24 C25 C26 120.8(3) . . no
C124 C125 H125 109.35 . . no
C129 C125 H125 109.42 . . no
C120 C125 H125 109.38 . . no
C121 C126 H126 109.58 . . no
C21 C26 C25 123.2(3) . . no
C127 C126 H126 109.60 . . no
C127 C126 H126' 109.58 . . no
H126' C126 H126 108.12 . . no
C121 C126 H126' 109.59 . . no
C129 C127 H127 109.46 . . no
C212 C27 B2 121.0(2) . . yes
C126 C127 H127 109.45 . . no
C28 C27 C212 115.2(3) . . no
C128 C127 H127 109.42 . . no
C28 C27 B2 123.6(2) . . yes
C123 C128 H128 109.67 . . no
C123 C128 H128' 109.64 . . no
C127 C128 H128 109.73 . . no
C27 C28 C29 122.5(3) . . no
C127 C128 H128' 109.71 . . no
H128' C128 H128 108.19 . . no
C127 C129 H129 109.85 . . no
H129' C129 H129 108.26 . . no
C127 C129 H129' 109.88 . . no
C28 C29 C210 120.4(3) . . no
C125 C129 H129' 109.90 . . no
C125 C129 H129 109.88 . . no
C23 C22 H22 118.48 . . no
C21 C22 H22 118.43 . . no
C24 C23 H23 119.62 . . no
C22 C23 H23 119.62 . . no
C23 C24 H24 121.02 . . no
C25 C24 H24 120.98 . . no
C26 C25 H25 119.64 . . no
C24 C25 H25 119.61 . . no
C21 C26 H26 118.41 . . no
C25 C26 H26 118.40 . . no
C27 C28 H28 118.74 . . no
C29 C28 H28 118.79 . . no
C210 C29 H29 119.81 . . no
C28 C29 H29 119.81 . . no
C29 C210 C211 118.9(3) . . no
C210 C211 C212 120.2(3) . . no
C27 C212 C211 122.9(3) . . no
C214 C213 C218 114.9(3) . . no
C214 C213 B2 124.9(2) . . yes
C218 C213 B2 120.3(2) . . yes
C213 C214 C215 122.6(3) . . no
C214 C215 C216 120.6(3) . . no
C215 C216 C217 118.7(3) . . no
C216 C217 C218 119.8(3) . . no
C213 C218 C217 123.4(3) . . no
C220 C219 B2 125.2(2) . . yes
C220 C219 C224 114.9(2) . . no
C224 C219 B2 119.9(2) . . yes
C219 C220 C221 122.9(3) . . no
C220 C221 C222 120.1(3) . . no
C221 C222 C223 119.3(3) . . no
C222 C223 C224 119.9(3) . . no
C219 C224 C223 122.9(3) . . no
C52 C51 C53 101.7(18) . . no
C51 C52 C53 99.5(18) . 3_666 no
C51 C53 C52 105(2) . 3_666 no
C29 C210 H210 120.54 . . no
C211 C210 H210 120.55 . . no
C212 C211 H211 119.92 . . no
C210 C211 H211 119.90 . . no
C211 C212 H212 118.56 . . no
C27 C212 H212 118.56 . . no
C215 C214 H214 118.68 . . no
C213 C214 H214 118.71 . . no
C214 C215 H215 119.68 . . no
C216 C215 H215 119.70 . . no
C215 C216 H216 120.58 . . no
C217 C216 H216 120.69 . . no
C216 C217 H217 120.13 . . no
C218 C217 H217 120.11 . . no
C217 C218 H218 118.30 . . no
C213 C218 H218 118.28 . . no
C219 C220 H220 118.54 . . no
C221 C220 H220 118.54 . . no
C220 C221 H221 119.96 . . no
C222 C221 H221 119.93 . . no
C221 C222 H222 120.36 . . no
C223 C222 H222 120.32 . . no
C222 C223 H223 120.10 . . no
C224 C223 H223 120.04 . . no
C223 C224 H224 118.55 . . no
C219 C224 H224 118.52 . . no
C53 C51 H51 111.43 . . no
H51 C51 H51' 109.35 . . no
C52 C51 H51 111.32 . . no
C52 C51 H51' 111.40 . . no
C53 C51 H51' 111.50 . . no
C53 C52 H52 111.82 3_666 . no
C51 C52 H52' 111.86 . . no
H52 C52 H52' 109.59 . . no
C53 C52 H52' 111.76 3_666 . no
C51 C52 H52 112.01 . . no
C52 C53 H53 110.78 3_666 . no
C52 C53 H53' 110.87 3_666 . no
C51 C53 H53' 110.90 . . no
H53 C53 H53' 108.94 . . no
C51 C53 H53 110.70 . . no
O3 C31 C32 108.5(5) . . yes
C31 C32 C33 106.1(6) . . no
C32 C33 C34 104.9(6) . . no
O3 C34 C33 106.2(6) . . yes
O3 C31 H31' 110.05 . . no
C32 C31 H31' 109.98 . . no
H31 C31 H31' 108.35 . . no
C32 C31 H31 109.92 . . no
O3 C31 H31 110.06 . . no
C31 C32 H32' 110.56 . . no
H32 C32 H32' 108.59 . . no
C33 C32 H32' 110.55 . . no
C31 C32 H32 110.50 . . no
C33 C32 H32 110.51 . . no
C32 C33 H33 110.82 . . no
C32 C33 H33' 110.86 . . no
C34 C33 H33 110.71 . . no
C34 C33 H33' 110.70 . . no
H33 C33 H33' 108.79 . . no
O3 C34 H34' 110.51 . . no
C33 C34 H34' 110.49 . . no
H34 C34 H34' 108.58 . . no
C33 C34 H34 110.53 . . no
O3 C34 H34 110.54 . . no
O4 C41 C43 104.3(12) . . yes
O4 C42 C44 102.3(16) . . yes
C41 C43 C44 100.2(12) . . no
C42 C44 C43 104.3(17) . . no
C43 C41 H41 110.93 . . no
O4 C41 H41' 110.90 . . no
O4 C41 H41 110.85 . . no
C43 C41 H41' 110.96 . . no
H41 C41 H41' 108.85 . . no
O4 C42 H42 111.31 . . no
C44 C42 H42 111.26 . . no
C44 C42 H42' 111.37 . . no
H42 C42 H42' 109.17 . . no
O4 C42 H42' 111.33 . . no
C41 C43 H43' 111.67 . . no
C44 C43 H43 111.94 . . no
C41 C43 H43 111.65 . . no
H43 C43 H43' 109.57 . . no
C44 C43 H43' 111.57 . . no
C42 C44 H44' 110.77 . . no
C43 C44 H44 110.87 . . no
H44 C44 H44' 109.08 . . no
C43 C44 H44' 111.29 . . no
C42 C44 H44 110.44 . . no
C213 B2 C219 110.8(2) . . yes
C21 B2 C27 111.3(2) . . yes
C21 B2 C213 107.2(2) . . yes
C21 B2 C219 111.7(2) . . yes
C27 B2 C213 108.3(2) . . yes
C27 B2 C219 107.6(2) . . yes
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 O1 2.138(2) . yes
Ti1 C11 2.411(4) . yes
Ti1 C12 2.434(3) . yes
Ti1 C13 2.418(4) . yes
Ti1 C14 2.382(4) . yes
Ti1 C15 2.339(4) . yes
Ti1 C115 2.306(3) . yes
Ti1 C116 2.448(2) . yes
Ti1 C117 2.414(3) . yes
Ti1 C118 2.264(3) . yes
Ti1 C119 2.181(3) . yes
O1 C111 1.468(5) . yes
O1 C114 1.471(4) . yes
O3 C34 1.399(8) . yes
O3 C31 1.398(8) . yes
O4 C42 1.38(3) . yes
O4 C41 1.35(3) . yes
C11 C16 1.512(5) . no
C11 C12 1.414(5) . no
C11 C15 1.421(5) . no
C12 C13 1.431(5) . no
C12 C17 1.511(5) . no
C13 C14 1.428(5) . no
C13 C18 1.510(5) . no
C14 C15 1.423(5) . no
C14 C19 1.512(5) . no
C15 C110 1.516(6) . no
C111 C112 1.472(6) . no
C112 C113 1.506(6) . no
C113 C114 1.485(5) . no
C115 C116 1.399(4) . no
C115 C119 1.446(4) . no
C16 H16' 0.9801 . no
C116 C117 1.400(5) . no
C16 H16" 0.9801 . no
C16 H16 0.9800 . no
C17 H17 0.9803 . no
C117 C118 1.405(4) . no
C17 H17" 0.9798 . no
C17 H17' 0.9798 . no
C118 C119 1.439(4) . no
C18 H18" 0.9793 . no
C18 H18' 0.9799 . no
C18 H18 0.9803 . no
C19 H19" 0.9796 . no
C19 H19 0.9806 . no
C19 H19' 0.9798 . no
C119 C120 1.422(4) . no
C120 C125 1.526(5) . no
C120 C121 1.528(4) . no
C121 C122 1.550(5) . no
C121 C126 1.536(5) . no
C122 C123 1.530(5) . no
C123 C124 1.536(6) . no
C123 C128 1.542(7) . no
C124 C125 1.555(6) . no
C125 C129 1.542(5) . no
C126 C127 1.516(5) . no
C127 C129 1.540(6) . no
C127 C128 1.537(6) . no
C110 H110' 0.9801 . no
C110 H110 0.9805 . no
C110 H110" 0.9796 . no
C111 H111 0.9893 . no
C111 H111' 0.9907 . no
C112 H112 0.9895 . no
C112 H112' 0.9904 . no
C113 H113 0.9901 . no
C113 H113' 0.9900 . no
C114 H114 0.9899 . no
C114 H114' 0.9900 . no
C115 H115 0.9501 . no
C116 H116 0.9502 . no
C117 H117 0.9498 . no
C118 H118 0.9501 . no
C121 H121 1.0000 . no
C21 B2 1.656(4) . yes
C21 C26 1.410(4) . no
C21 C22 1.404(4) . no
C122 H122' 0.9900 . no
C22 C23 1.391(5) . no
C122 H122 0.9899 . no
C23 C24 1.385(5) . no
C123 H123 1.0001 . no
C124 H124 0.9898 . no
C124 H124' 0.9902 . no
C24 C25 1.385(5) . no
C25 C26 1.386(5) . no
C125 H125 1.0001 . no
C126 H126 0.9901 . no
C126 H126' 0.9900 . no
C27 B2 1.661(4) . yes
C127 H127 0.9996 . no
C27 C212 1.394(4) . no
C27 C28 1.403(4) . no
C128 H128' 0.9903 . no
C128 H128 0.9898 . no
C28 C29 1.396(4) . no
C129 H129 0.9902 . no
C129 H129' 0.9900 . no
C29 C210 1.375(4) . no
C22 H22 0.9498 . no
C23 H23 0.9499 . no
C24 H24 0.9499 . no
C25 H25 0.9501 . no
C26 H26 0.9501 . no
C28 H28 0.9501 . no
C29 H29 0.9502 . no
C210 C211 1.380(4) . no
C211 C212 1.394(5) . no
C213 C214 1.410(4) . no
C213 C218 1.401(4) . no
C213 B2 1.655(4) . yes
C214 C215 1.386(4) . no
C215 C216 1.385(5) . no
C216 C217 1.393(5) . no
C217 C218 1.388(4) . no
C219 C224 1.418(4) . no
C219 B2 1.649(4) . yes
C219 C220 1.395(4) . no
C220 C221 1.402(4) . no
C221 C222 1.378(5) . no
C222 C223 1.389(5) . no
C223 C224 1.389(4) . no
C51 C52 1.38(3) . no
C51 C53 1.43(4) . no
C52 C53 1.34(4) 3_666 no
C210 H210 0.9503 . no
C211 H211 0.9500 . no
C212 H212 0.9500 . no
C214 H214 0.9501 . no
C215 H215 0.9496 . no
C216 H216 0.9501 . no
C217 H217 0.9501 . no
C218 H218 0.9501 . no
C220 H220 0.9499 . no
C221 H221 0.9502 . no
C222 H222 0.9502 . no
C223 H223 0.9499 . no
C224 H224 0.9502 . no
C51 H51' 0.9896 . no
C51 H51 0.9894 . no
C52 H52 0.9889 . no
C52 H52' 0.9911 . no
C53 H53 0.9904 . no
C53 H53' 0.9886 . no
C31 C32 1.473(9) . no
C32 C33 1.419(11) . no
C33 C34 1.495(10) . no
C31 H31 0.9904 . no
C31 H31' 0.9897 . no
C32 H32' 0.9902 . no
C32 H32 0.9909 . no
C33 H33 0.9903 . no
C33 H33' 0.9902 . no
C34 H34' 0.9911 . no
C34 H34 0.9901 . no
C41 C43 1.54(2) . no
C42 C44 1.36(3) . no
C43 C44 1.35(3) . no
C41 H41 0.9908 . no
C41 H41' 0.9903 . no
C42 H42 0.9903 . no
C42 H42' 0.9901 . no
C43 H43 0.9895 . no
C43 H43' 0.9894 . no
C44 H44 0.9915 . no
C44 H44' 0.9863 . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Ti1 C121 3.655(3) . no
Ti1 C125 3.530(4) . no
Ti1 H121 3.6031 . no
Ti1 H125 3.3817 . no
O1 C13 3.386(4) . no
O1 C14 2.916(4) . no
O1 C19 3.069(5) . no
O1 C115 2.844(3) . no
O1 C116 3.223(3) . no
O1 H19" 2.8147 . no
O1 H115 2.7686 . no
O3 H29 2.8206 1_655 no
C11 C14 2.300(5) . no
C11 C17 2.580(5) . no
C11 C110 2.618(5) . no
C11 C117 3.108(4) . no
C11 C118 3.055(4) . no
C11 C13 2.306(5) . no
C12 C118 3.302(4) . no
C12 C16 2.591(5) . no
C12 C14 2.303(4) . no
C12 C15 2.297(5) . no
C12 C18 2.623(5) . no
C13 C11 2.306(5) . no
C13 C15 2.308(5) . no
C13 O1 3.386(4) . no
C13 C19 2.618(5) . no
C13 C17 2.627(5) . no
C14 C12 2.303(4) . no
C14 C110 2.612(6) . no
C14 O1 2.916(4) . no
C14 C11 2.300(5) . no
C14 C18 2.618(5) . no
C15 C117 3.396(4) . no
C15 C16 2.619(5) . no
C15 C12 2.297(5) . no
C15 C13 2.308(5) . no
C15 C19 2.609(5) . no
C17 C121 3.496(5) . no
C17 C126 3.579(5) . no
C19 C28 3.578(5) 4_555 no
C19 C111 3.443(6) . no
C22 C224 3.268(4) . no
C22 C114 3.590(5) 4_554 no
C26 C28 3.338(4) . no
C26 C218 3.288(4) . no
C28 C19 3.578(5) 4_454 no
C28 C26 3.338(4) . no
C11 H51 2.9565 . no
C11 H117 3.0768 . no
C11 H118 2.9984 . no
C111 C19 3.443(6) . no
C114 C22 3.590(5) 4_455 no
C115 C117 2.263(5) . no
C115 C114 3.279(5) . no
C115 C120 2.519(4) . no
C115 C118 2.283(4) . no
C115 O1 2.844(3) . no
C16 H17 2.8881 . no
C16 H41 3.0057 1_455 no
C116 O1 3.223(3) . no
C116 C118 2.281(4) . no
C116 C119 2.325(4) . no
C16 H110' 2.9188 . no
C116 C114 3.292(5) . no
C16 H117 2.8340 . no
C16 H51 2.9173 . no
C16 H118 2.9403 . no
C17 H18' 2.9415 . no
C117 C120 3.597(4) . no
C17 H121 2.8264 . no
C17 H224 2.8920 . no
C117 C119 2.315(4) . no
C17 H126' 2.9702 . no
C117 C115 2.263(5) . no
C117 C11 3.108(4) . no
C17 H16" 2.9565 . no
C117 C15 3.396(4) . no
C117 C16 3.226(5) . no
C18 H126' 3.0604 . no
C118 C16 3.273(5) . no
C118 C12 3.302(4) . no
C18 H26 3.0418 4_555 no
C118 C116 2.281(4) . no
C118 C115 2.283(4) . no
C18 H19' 2.8434 . no
C18 H17' 2.8918 . no
C118 C11 3.055(4) . no
C118 C120 2.517(4) . no
C19 H110 2.9298 . no
C119 C116 2.325(4) . no
C19 H18" 2.9431 . no
C119 C117 2.315(4) . no
C19 H111 2.9573 . no
C19 H28 3.0653 4_555 no
C120 C128 3.546(5) . no
C121 Ti1 3.655(3) . no
C21 H28 2.7444 . no
C121 C17 3.496(5) . no
C21 H218 2.8183 . no
C22 H126 3.0894 . no
C122 C129 3.543(5) . no
C22 H114' 2.9597 4_554 no
C22 H224 3.0062 . no
C23 H126 2.9795 . no
C124 C126 3.544(6) . no
C124 C222 3.557(6) 2_545 no
C125 Ti1 3.530(4) . no
C126 C124 3.544(6) . no
C26 H28 2.6495 . no
C126 C17 3.579(5) . no
C27 H224 2.9341 . no
C27 H214 2.6207 . no
C128 C120 3.546(5) . no
C28 H121 2.9184 . no
C28 H19' 3.0073 4_454 no
C29 H121 2.9554 . no
C29 H113' 3.0333 4_454 no
C29 H118 2.8327 . no
C129 C122 3.543(5) . no
C31 H113' 3.0584 4_554 no
C41 H16' 2.8802 1_655 no
C51 H51' 2.8333 3_666 no
C52 H52 2.8859 3_666 no
C53 H53' 2.7384 3_666 no
C110 H19" 2.9590 . no
C110 H43 3.0027 3_666 no
C110 H16' 2.8345 . no
C111 H125 2.9822 . no
C111 H19' 2.9292 . no
C212 C224 3.325(4) . no
C212 C214 3.431(4) . no
C113 H31 3.0603 4_455 no
C114 H116 3.0722 . no
C214 C212 3.431(4) . no
C114 H19" 2.9803 . no
C114 H115 3.0495 . no
C115 H116 2.1038 . no
C115 H125 2.6659 . no
C115 H218 3.0401 4_455 no
C115 H114 2.9059 . no
C116 H117 2.1003 . no
C116 H218 2.9691 4_455 no
C116 H115 2.0959 . no
C116 H114 3.0015 . no
C117 H116 2.1047 . no
C117 H118 2.1039 . no
C117 H16' 3.0304 . no
C117 H16" 3.0330 . no
C218 C220 3.379(4) . no
C118 H117 2.1040 . no
C118 H121 2.7541 . no
C118 H16" 2.7919 . no
C218 C26 3.288(4) . no
C119 H118 2.1354 . no
C119 H115 2.1392 . no
C119 H122 2.9401 . no
C119 H124' 2.9559 . no
C220 C218 3.379(4) . no
C121 H17' 3.0788 . no
C121 H118 2.9785 . no
C222 C124 3.557(6) 2_555 no
C224 C22 3.268(4) . no
C224 C212 3.325(4) . no
C125 H111' 2.8813 . no
C125 H115 2.8806 . no
C126 H17' 2.8006 . no
C129 H111' 2.9101 . no
C210 H16" 3.0071 . no
C210 H118 2.9130 . no
C211 H129' 2.9789 2_555 no
C212 H214 2.7919 . no
C212 H129' 2.9278 2_555 no
C213 H220 2.6619 . no
C213 H26 2.7250 . no
C214 H111 3.0851 4_454 no
C217 H33' 2.8340 4_454 no
C218 H221 3.0473 3_665 no
C218 H26 3.0650 . no
C218 H220 2.7597 . no
C219 H212 2.6492 . no
C219 H22 2.7507 . no
C221 H113 2.8141 4_554 no
C222 H124 3.0711 2_555 no
C222 H113 2.7771 4_554 no
C223 H31 3.0528 . no
C223 H124 2.9654 2_555 no
C223 H113 3.0608 4_554 no
C224 H22 2.5892 . no
C224 H212 2.9848 . no
H110' C16 2.9188 . no
H110' H16' 2.2880 . no
H111' H129 2.4541 . no
H111' C125 2.8813 . no
H111' C129 2.9101 . no
H111' H125 2.2021 . no
H112' H220 2.5756 2_545 no
H113' H31 2.5357 4_455 no
H113' C31 3.0584 4_455 no
H113' C29 3.0333 4_555 no
H113' H19" 2.5506 . no
H114' C22 2.9597 4_455 no
H122' H28 2.4525 . no
H122' H128' 2.5135 . no
H122' H126 2.4985 . no
H124' H122 2.5465 . no
H124' C119 2.9559 . no
H126' H17' 2.1170 . no
H126' C18 3.0604 . no
H126' C17 2.9702 . no
H126' H18' 2.1530 . no
H126' H129 2.4798 . no
H128' H122' 2.5135 . no
H128' H126 2.5122 . no
H129' C211 2.9789 2_545 no
H129' H212 2.2856 2_545 no
H129' H128 2.5628 . no
H129' C212 2.9278 2_545 no
H129' H211 2.4118 2_545 no
H129' H124 2.5647 . no
H16 H51 2.2469 . no
H16' C117 3.0304 . no
H16' C41 2.8802 1_455 no
H16' H41 2.0544 1_455 no
H16' C110 2.8345 . no
H16' H117 2.3975 . no
H16' H110' 2.2880 . no
H16" H17 2.4372 . no
H16" C118 2.7919 . no
H16" C210 3.0071 . no
H16" C17 2.9565 . no
H16" H118 2.2413 . no
H16" C117 3.0330 . no
H17 H121 2.3611 . no
H17 H16" 2.4372 . no
H17 C16 2.8881 . no
H17' C126 2.8006 . no
H17' H126' 2.1170 . no
H17' C121 3.0788 . no
H17' C18 2.8918 . no
H17' H18' 2.3471 . no
H17" H224 2.5584 . no
H18 H26 2.5597 4_555 no
H18' H126' 2.1530 . no
H18' H17' 2.3471 . no
H18' C17 2.9415 . no
H18" H19' 2.3241 . no
H18" C19 2.9431 . no
H18" H111 2.2871 . no
H19' C111 2.9292 . no
H19' H18" 2.3241 . no
H19' H28 2.5887 4_555 no
H19' C18 2.8434 . no
H19' C28 3.0073 4_555 no
H19' H111 2.2517 . no
H19" O1 2.8147 . no
H19" C110 2.9590 . no
H19" H110 2.4253 . no
H19" H113' 2.5506 . no
H19" C114 2.9803 . no
H22 C219 2.7507 . no
H22 H224 2.3839 . no
H22 C224 2.5892 . no
H23 H110 2.5646 4_554 no
H26 C18 3.0418 4_454 no
H26 H18 2.5597 4_454 no
H26 H28 2.5020 . no
H26 C218 3.0650 . no
H26 C213 2.7250 . no
H28 H19' 2.5887 4_454 no
H28 H122' 2.4525 . no
H28 C26 2.6495 . no
H28 H26 2.5020 . no
H28 C19 3.0653 4_454 no
H28 C21 2.7444 . no
H29 O3 2.8206 1_455 no
H31 C223 3.0528 . no
H31 C113 3.0603 4_554 no
H31 H113' 2.5357 4_554 no
H31' H210 2.5865 1_655 no
H33' H217 2.3888 4_555 no
H33' C217 2.8340 4_555 no
H41 C16 3.0057 1_655 no
H41 H16' 2.0544 1_655 no
H42 H223 2.4787 . no
H42' H43 2.4192 . no
H43 H42' 2.4192 . no
H43 C110 3.0027 3_666 no
H51 C11 2.9565 . no
H51 H16 2.2469 . no
H51 C16 2.9173 . no
H51' H53' 1.7836 3_666 no
H51' C51 2.8333 3_666 no
H51' H123 2.3745 2_555 no
H51' H52 1.9467 3_666 no
H52 H53' 1.9133 . no
H52 H51' 1.9467 3_666 no
H52 C52 2.8859 3_666 no
H53' H52 1.9133 . no
H53' C53 2.7373 3_666 no
H53' H51' 1.7836 3_666 no
H110 H19" 2.4253 . no
H110 H23 2.5646 4_455 no
H110 C19 2.9298 . no
H111 C19 2.9573 . no
H111 H18" 2.2871 . no
H111 H19' 2.2517 . no
H111 C214 3.0851 4_555 no
H112 H214 2.5765 4_555 no
H113 C221 2.8141 4_455 no
H113 C222 2.7771 4_455 no
H113 C223 3.0608 4_455 no
H114 H115 2.4950 . no
H114 C115 2.9059 . no
H114 C116 3.0015 . no
H115 C125 2.8806 . no
H115 H114 2.4950 . no
H115 H125 2.2486 . no
H115 C114 3.0495 . no
H116 C114 3.0722 . no
H116 H218 2.4850 4_455 no
H117 C16 2.8340 . no
H117 H16' 2.3975 . no
H118 H16" 2.2413 . no
H118 C11 2.9984 . no
H118 C29 2.8327 . no
H118 C121 2.9785 . no
H118 H121 2.3386 . no
H118 C16 2.9403 . no
H118 C210 2.9130 . no
H121 C17 2.8264 . no
H121 C28 2.9184 . no
H121 H17 2.3611 . no
H121 H118 2.3386 . no
H121 Ti1 3.6031 . no
H121 C29 2.9554 . no
H121 C118 2.7541 . no
H122 C119 2.9401 . no
H122 H124' 2.5465 . no
H123 H51' 2.3746 2_545 no
H124 H128 2.5090 . no
H124 C222 3.0711 2_545 no
H124 C223 2.9654 2_545 no
H124 H129' 2.5647 . no
H125 C115 2.6659 . no
H125 H111' 2.2021 . no
H125 C111 2.9822 . no
H125 H115 2.2486 . no
H125 Ti1 3.3817 . no
H126 H122' 2.4985 . no
H126 H128' 2.5122 . no
H126 C22 3.0894 . no
H126 C23 2.9795 . no
H128 H129' 2.5628 . no
H128 H124 2.5090 . no
H129 H111' 2.4541 . no
H129 H126' 2.4798 . no
H210 H31' 2.5865 1_455 no
H211 H129' 2.4118 2_555 no
H212 C219 2.6492 . no
H212 C224 2.9848 . no
H212 H129' 2.2856 2_555 no
H214 C27 2.6207 . no
H214 C212 2.7919 . no
H214 H112 2.5765 4_454 no
H217 H33' 2.3888 4_454 no
H218 C21 2.8183 . no
H218 C115 3.0401 4_554 no
H218 C116 2.9691 4_554 no
H218 H116 2.4850 4_554 no
H220 C213 2.6619 . no
H220 C218 2.7597 . no
H220 H112' 2.5756 2_555 no
H220 H221 2.5034 3_665 no
H221 C218 3.0474 3_665 no
H221 H220 2.5034 3_665 no
H223 H42 2.4787 . no
H224 C17 2.8920 . no
H224 C22 3.0062 . no
H224 C27 2.9341 . no
H224 H17" 2.5584 . no
H224 H22 2.3839 . no
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_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 Ti1 O1 C111 -99.6(3) . . no
C11 Ti1 O1 C114 84.0(3) . . no
C12 Ti1 O1 C111 -53.2(3) . . no
C12 Ti1 O1 C114 130.4(2) . . no
C13 Ti1 O1 C111 -52.2(3) . . no
C13 Ti1 O1 C114 131.3(2) . . no
C14 Ti1 O1 C111 -83.2(3) . . no
C14 Ti1 O1 C114 100.4(2) . . no
C15 Ti1 O1 C111 -110.7(3) . . no
C15 Ti1 O1 C114 72.9(2) . . no
C115 Ti1 O1 C111 109.8(3) . . no
C115 Ti1 O1 C114 -66.7(2) . . no
C116 Ti1 O1 C111 142.7(3) . . no
C116 Ti1 O1 C114 -33.7(2) . . no
C117 Ti1 O1 C111 150.2(3) . . no
C117 Ti1 O1 C114 -26.3(3) . . no
C118 Ti1 O1 C111 109.9(3) . . no
C118 Ti1 O1 C114 -66.6(3) . . no
C119 Ti1 O1 C111 84.7(3) . . no
C119 Ti1 O1 C114 -91.7(2) . . no
O1 Ti1 C11 C12 97.5(2) . . no
O1 Ti1 C11 C15 -19.4(3) . . no
O1 Ti1 C11 C16 -140.6(3) . . no
C12 Ti1 C11 C15 -116.9(3) . . no
C12 Ti1 C11 C16 121.9(4) . . no
C13 Ti1 C11 C12 36.89(18) . . no
C13 Ti1 C11 C15 -80.0(2) . . no
C13 Ti1 C11 C16 158.8(3) . . no
C14 Ti1 C11 C12 78.3(2) . . no
C14 Ti1 C11 C15 -38.6(2) . . no
C14 Ti1 C11 C16 -159.8(4) . . no
C15 Ti1 C11 C12 116.9(3) . . no
C15 Ti1 C11 C16 -121.2(4) . . no
C115 Ti1 C11 C12 -127.3(2) . . no
C115 Ti1 C11 C15 115.8(2) . . no
C115 Ti1 C11 C16 -5.4(4) . . no
C116 Ti1 C11 C12 -152.52(18) . . no
C116 Ti1 C11 C15 90.6(2) . . no
C116 Ti1 C11 C16 -30.7(3) . . no
C117 Ti1 C11 C12 -136.5(2) . . no
C117 Ti1 C11 C15 106.6(2) . . no
C117 Ti1 C11 C16 -14.6(3) . . no
C118 Ti1 C11 C12 -101.30(19) . . no
C118 Ti1 C11 C15 141.8(2) . . no
C118 Ti1 C11 C16 20.6(3) . . no
C119 Ti1 C11 C12 -87.0(2) . . no
C119 Ti1 C11 C15 156.05(19) . . no
C119 Ti1 C11 C16 34.8(3) . . no
O1 Ti1 C12 C11 -115.0(2) . . no
O1 Ti1 C12 C13 1.7(2) . . no
O1 Ti1 C12 C17 125.3(3) . . no
C11 Ti1 C12 C13 116.7(3) . . no
C11 Ti1 C12 C17 -119.8(4) . . no
C13 Ti1 C12 C11 -116.7(3) . . no
C13 Ti1 C12 C17 123.5(4) . . no
C14 Ti1 C12 C11 -79.1(2) . . no
C14 Ti1 C12 C13 37.6(2) . . no
C14 Ti1 C12 C17 161.2(4) . . no
C15 Ti1 C12 C11 -37.08(19) . . no
C15 Ti1 C12 C13 79.6(2) . . no
C15 Ti1 C12 C17 -156.9(4) . . no
C115 Ti1 C12 C11 96.7(2) . . no
C115 Ti1 C12 C13 -146.6(2) . . no
C115 Ti1 C12 C17 -23.1(4) . . no
C116 Ti1 C12 C11 40.7(3) . . no
C116 Ti1 C12 C13 157.42(19) . . no
C116 Ti1 C12 C17 -79.0(4) . . no
C117 Ti1 C12 C11 44.6(2) . . no
C117 Ti1 C12 C13 161.29(19) . . no
C117 Ti1 C12 C17 -75.2(3) . . no
C118 Ti1 C12 C11 75.95(19) . . no
C118 Ti1 C12 C13 -167.4(2) . . no
C118 Ti1 C12 C17 -43.8(3) . . no
C119 Ti1 C12 C11 107.93(19) . . no
C119 Ti1 C12 C13 -135.39(19) . . no
C119 Ti1 C12 C17 -11.9(3) . . no
O1 Ti1 C13 C12 -178.68(18) . . no
O1 Ti1 C13 C14 -63.3(2) . . no
O1 Ti1 C13 C18 58.2(3) . . no
C11 Ti1 C13 C12 -36.47(18) . . no
C11 Ti1 C13 C14 78.9(2) . . no
C11 Ti1 C13 C18 -159.6(3) . . no
C12 Ti1 C13 C14 115.4(3) . . no
C12 Ti1 C13 C18 -123.1(4) . . no
C14 Ti1 C13 C12 -115.4(3) . . no
C14 Ti1 C13 C18 121.5(4) . . no
C15 Ti1 C13 C12 -77.9(2) . . no
C15 Ti1 C13 C14 37.5(2) . . no
C15 Ti1 C13 C18 158.9(3) . . no
C117 Ti1 C13 C12 -26.9(3) . . no
C117 Ti1 C13 C14 88.5(2) . . no
C117 Ti1 C13 C18 -150.0(3) . . no
C118 Ti1 C13 C12 15.1(2) . . no
C118 Ti1 C13 C14 130.5(2) . . no
C118 Ti1 C13 C18 -108.1(3) . . no
C119 Ti1 C13 C12 61.6(2) . . no
C119 Ti1 C13 C14 177.0(2) . . no
C119 Ti1 C13 C18 -61.5(3) . . no
O1 Ti1 C14 C13 115.6(2) . . no
O1 Ti1 C14 C15 -128.2(2) . . no
O1 Ti1 C14 C19 -7.8(3) . . no
C11 Ti1 C14 C13 -77.9(2) . . no
C11 Ti1 C14 C15 38.25(19) . . no
C11 Ti1 C14 C19 158.7(4) . . no
C12 Ti1 C14 C13 -37.3(2) . . no
C12 Ti1 C14 C15 78.9(2) . . no
C12 Ti1 C14 C19 -160.7(4) . . no
C13 Ti1 C14 C15 116.2(3) . . no
C13 Ti1 C14 C19 -123.4(4) . . no
C15 Ti1 C14 C13 -116.2(3) . . no
C15 Ti1 C14 C19 120.5(4) . . no
C115 Ti1 C14 C13 148.4(3) . . no
C115 Ti1 C14 C15 -95.5(3) . . no
C115 Ti1 C14 C19 25.0(5) . . no
C116 Ti1 C14 C13 -165.1(2) . . no
C116 Ti1 C14 C15 -48.9(3) . . no
C116 Ti1 C14 C19 71.6(4) . . no
C117 Ti1 C14 C13 -122.1(2) . . no
C117 Ti1 C14 C15 -5.9(2) . . no
C117 Ti1 C14 C19 114.6(3) . . no
C118 Ti1 C14 C13 -77.3(3) . . no
C118 Ti1 C14 C15 38.8(3) . . no
C118 Ti1 C14 C19 159.3(3) . . no
O1 Ti1 C15 C11 166.27(19) . . no
O1 Ti1 C15 C14 52.4(2) . . no
O1 Ti1 C15 C110 -69.9(3) . . no
C11 Ti1 C15 C14 -113.9(3) . . no
C11 Ti1 C15 C110 123.8(4) . . no
C12 Ti1 C15 C11 36.2(2) . . no
C12 Ti1 C15 C14 -77.7(2) . . no
C12 Ti1 C15 C110 160.0(3) . . no
C13 Ti1 C15 C11 77.0(2) . . no
C13 Ti1 C15 C14 -36.92(19) . . no
C13 Ti1 C15 C110 -159.2(3) . . no
C14 Ti1 C15 C11 113.9(3) . . no
C14 Ti1 C15 C110 -122.3(4) . . no
C115 Ti1 C15 C11 -105.6(2) . . no
C115 Ti1 C15 C14 140.5(2) . . no
C115 Ti1 C15 C110 18.2(4) . . no
C116 Ti1 C15 C11 -101.1(2) . . no
C116 Ti1 C15 C14 144.97(19) . . no
C116 Ti1 C15 C110 22.7(3) . . no
C117 Ti1 C15 C11 -70.9(2) . . no
C117 Ti1 C15 C14 175.2(2) . . no
C117 Ti1 C15 C110 53.0(3) . . no
C118 Ti1 C15 C11 -40.3(2) . . no
C118 Ti1 C15 C14 -154.19(19) . . no
C118 Ti1 C15 C110 83.6(3) . . no
C119 Ti1 C15 C11 -41.1(3) . . no
C119 Ti1 C15 C14 -155.1(2) . . no
C119 Ti1 C15 C110 82.7(4) . . no
O1 Ti1 C115 C116 104.12(19) . . no
O1 Ti1 C115 C119 -138.43(18) . . no
C11 Ti1 C115 C116 -45.8(3) . . no
C11 Ti1 C115 C119 71.7(2) . . no
C12 Ti1 C115 C116 -100.0(2) . . no
C12 Ti1 C115 C119 17.5(3) . . no
C14 Ti1 C115 C116 71.3(4) . . no
C14 Ti1 C115 C119 -171.3(3) . . no
C15 Ti1 C115 C116 7.7(3) . . no
C15 Ti1 C115 C119 125.1(2) . . no
C116 Ti1 C115 C119 117.5(3) . . no
C117 Ti1 C115 C116 -34.97(18) . . no
C117 Ti1 C115 C119 82.48(19) . . no
C118 Ti1 C115 C116 -75.8(2) . . no
C118 Ti1 C115 C119 41.63(17) . . no
C119 Ti1 C115 C116 -117.5(3) . . no
O1 Ti1 C116 C115 -72.49(19) . . no
O1 Ti1 C116 C117 168.45(19) . . no
C11 Ti1 C116 C115 148.63(18) . . no
C11 Ti1 C116 C117 29.6(2) . . no
C12 Ti1 C116 C115 125.9(2) . . no
C12 Ti1 C116 C117 6.8(3) . . no
C14 Ti1 C116 C115 -148.1(2) . . no
C14 Ti1 C116 C117 92.9(2) . . no
C15 Ti1 C116 C115 -174.89(19) . . no
C15 Ti1 C116 C117 66.0(2) . . no
C115 Ti1 C116 C117 -119.1(3) . . no
C117 Ti1 C116 C115 119.1(3) . . no
C118 Ti1 C116 C115 82.9(2) . . no
C118 Ti1 C116 C117 -36.19(19) . . no
C119 Ti1 C116 C115 38.57(19) . . no
C119 Ti1 C116 C117 -80.5(2) . . no
O1 Ti1 C117 C116 -13.6(2) . . no
O1 Ti1 C117 C118 -132.47(17) . . no
C11 Ti1 C117 C116 -151.9(2) . . no
C11 Ti1 C117 C118 89.27(19) . . no
C12 Ti1 C117 C116 -175.32(18) . . no
C12 Ti1 C117 C118 65.83(19) . . no
C13 Ti1 C117 C116 -160.01(19) . . no
C13 Ti1 C117 C118 81.2(2) . . no
C14 Ti1 C117 C116 -115.4(2) . . no
C14 Ti1 C117 C118 125.80(19) . . no
C15 Ti1 C117 C116 -118.7(2) . . no
C15 Ti1 C117 C118 122.41(19) . . no
C115 Ti1 C117 C116 35.60(18) . . no
C115 Ti1 C117 C118 -83.2(2) . . no
C116 Ti1 C117 C118 -118.9(3) . . no
C118 Ti1 C117 C116 118.9(3) . . no
C119 Ti1 C117 C116 79.6(2) . . no
C119 Ti1 C117 C118 -39.24(18) . . no
O1 Ti1 C118 C117 74.7(2) . . no
O1 Ti1 C118 C119 -41.4(2) . . no
C11 Ti1 C118 C117 -84.98(19) . . no
C11 Ti1 C118 C119 158.89(17) . . no
C12 Ti1 C118 C117 -118.17(19) . . no
C12 Ti1 C118 C119 125.69(16) . . no
C13 Ti1 C118 C117 -126.59(19) . . no
C13 Ti1 C118 C119 117.28(17) . . no
C14 Ti1 C118 C117 -85.5(2) . . no
C14 Ti1 C118 C119 158.39(18) . . no
C15 Ti1 C118 C117 -63.1(2) . . no
C15 Ti1 C118 C119 -179.23(16) . . no
C115 Ti1 C118 C117 74.79(19) . . no
C115 Ti1 C118 C119 -41.35(16) . . no
C116 Ti1 C118 C117 34.83(18) . . no
C116 Ti1 C118 C119 -81.30(17) . . no
C117 Ti1 C118 C119 -116.1(2) . . no
C119 Ti1 C118 C117 116.1(2) . . no
O1 Ti1 C119 C115 43.20(18) . . no
O1 Ti1 C119 C118 153.16(15) . . no
O1 Ti1 C119 C120 -81.43(19) . . no
C11 Ti1 C119 C115 -133.45(18) . . no
C11 Ti1 C119 C118 -23.49(19) . . no
C11 Ti1 C119 C120 101.9(2) . . no
C12 Ti1 C119 C115 -169.91(17) . . no
C12 Ti1 C119 C118 -59.95(17) . . no
C12 Ti1 C119 C120 65.5(2) . . no
C13 Ti1 C119 C115 158.19(18) . . no
C13 Ti1 C119 C118 -91.9(2) . . no
C13 Ti1 C119 C120 33.6(3) . . no
C15 Ti1 C119 C115 -108.6(2) . . no
C15 Ti1 C119 C118 1.3(3) . . no
C15 Ti1 C119 C120 126.7(2) . . no
C115 Ti1 C119 C118 110.0(2) . . no
C115 Ti1 C119 C120 -124.6(3) . . no
C116 Ti1 C119 C115 -35.04(17) . . no
C116 Ti1 C119 C118 74.92(17) . . no
C116 Ti1 C119 C120 -159.7(2) . . no
C117 Ti1 C119 C115 -73.83(18) . . no
C117 Ti1 C119 C118 36.13(15) . . no
C117 Ti1 C119 C120 161.5(2) . . no
C118 Ti1 C119 C115 -110.0(2) . . no
C118 Ti1 C119 C120 125.4(3) . . no
Ti1 O1 C114 C113 -160.7(2) . . no
C111 O1 C114 C113 22.2(4) . . no
Ti1 O1 C111 C112 177.3(2) . . no
C114 O1 C111 C112 -5.9(4) . . no
C34 O3 C31 C32 -22.2(6) . . no
C31 O3 C34 C33 29.3(6) . . no
C42 O4 C41 C43 -15.9(18) . . no
C41 O4 C42 C44 40(2) . . no
Ti1 C11 C15 C110 -121.2(4) . . no
C15 C11 C12 C13 -1.8(4) . . no
C15 C11 C12 C17 -168.7(3) . . no
C16 C11 C12 Ti1 -127.2(3) . . no
C16 C11 C12 C13 169.2(3) . . no
C16 C11 C15 C110 3.5(6) . . no
Ti1 C11 C12 C13 -63.7(2) . . no
Ti1 C11 C12 C17 129.5(3) . . no
C15 C11 C12 Ti1 61.8(2) . . no
Ti1 C11 C15 C14 67.5(3) . . no
C12 C11 C15 Ti1 -64.5(3) . . no
C12 C11 C15 C14 3.1(4) . . no
C16 C11 C12 C17 2.4(5) . . no
C12 C11 C15 C110 174.3(4) . . no
C16 C11 C15 C14 -167.7(3) . . no
C16 C11 C15 Ti1 124.7(4) . . no
C17 C12 C13 C18 -5.6(6) . . no
C17 C12 C13 C14 166.3(3) . . no
C11 C12 C13 C18 -172.0(4) . . no
C17 C12 C13 Ti1 -130.0(3) . . no
C11 C12 C13 C14 -0.1(4) . . no
Ti1 C12 C13 C18 124.4(4) . . no
Ti1 C12 C13 C14 -63.7(3) . . no
C11 C12 C13 Ti1 63.6(2) . . no
Ti1 C13 C14 C15 -63.1(3) . . no
C18 C13 C14 C19 1.5(6) . . no
Ti1 C13 C14 C19 124.5(4) . . no
C12 C13 C14 Ti1 65.1(2) . . no
C18 C13 C14 Ti1 -123.0(4) . . no
C18 C13 C14 C15 173.9(4) . . no
C12 C13 C14 C15 2.0(4) . . no
C12 C13 C14 C19 -170.4(4) . . no
C19 C14 C15 Ti1 -122.3(4) . . no
C13 C14 C15 C110 -174.5(4) . . no
C19 C14 C15 C11 169.3(4) . . no
C13 C14 C15 C11 -3.2(4) . . no
C19 C14 C15 C110 -2.0(6) . . no
Ti1 C14 C15 C110 120.3(4) . . no
Ti1 C14 C15 C11 -68.4(3) . . no
C13 C14 C15 Ti1 65.3(3) . . no
O1 C111 C112 H112 -132.62 . . no
O1 C111 C112 H112' 107.25 . . no
H111 C111 C112 H112 -12.53 . . no
H111' C111 C112 H112' -12.70 . . no
H111' C111 C112 C113 -132.61 . . no
H111 C111 C112 H112' -132.67 . . no
H111 C111 C112 C113 107.43 . . no
H111' C111 C112 H112 107.43 . . no
C111 C112 C113 H113' -93.36 . . no
H112' C112 C113 C114 -93.91 . . no
C111 C112 C113 H113 145.47 . . no
H112 C112 C113 H113' 26.62 . . no
H112 C112 C113 H113 -94.55 . . no
H112 C112 C113 C114 146.03 . . no
H112' C112 C113 H113 25.51 . . no
H112' C112 C113 H113' 146.67 . . no
H113 C113 C114 H114' 91.59 . . no
H113' C113 C114 O1 90.11 . . no
H113 C113 C114 H114 -29.09 . . no
H113' C113 C114 H114' -29.56 . . no
C112 C113 C114 H114 90.35 . . no
H113' C113 C114 H114 -150.24 . . no
H113 C113 C114 O1 -148.74 . . no
C112 C113 C114 H114' -148.97 . . no
H115 C115 C119 C120 -34.22 . . no
H115 C115 C116 C117 -179.02 . . no
H115 C115 C116 Ti1 120.16 . . no
C119 C115 C116 H116 -179.03 . . no
H115 C115 C119 C118 178.18 . . no
H115 C115 C116 H116 0.95 . . no
Ti1 C115 C116 H116 -119.21 . . no
H115 C115 C119 Ti1 -112.56 . . no
C115 C116 C117 H117 -179.68 . . no
H116 C116 C117 H117 0.35 . . no
H116 C116 C117 C118 -179.69 . . no
H116 C116 C117 Ti1 122.06 . . no
Ti1 C116 C117 H117 -121.70 . . no
H117 C117 C118 H118 -1.46 . . no
H117 C117 C118 C119 178.50 . . no
C116 C117 C118 H118 178.58 . . no
H117 C117 C118 Ti1 116.81 . . no
Ti1 C117 C118 H118 -118.27 . . no
H118 C118 C119 Ti1 111.48 . . no
H118 C118 C119 C120 34.51 . . no
H118 C118 C119 C115 -178.05 . . no
C121 C120 C125 H125 177.28 . . no
C119 C120 C125 H125 -39.19 . . no
C125 C120 C121 H121 -177.29 . . no
C119 C120 C121 H121 39.20 . . no
C122 C121 C126 H126' 179.16 . . no
H121 C121 C122 H122 -59.19 . . no
C120 C121 C126 H126' -63.02 . . no
C120 C121 C126 H126 178.49 . . no
C26 C21 B2 C219 -163.9(3) . . no
C122 C121 C126 H126 60.67 . . no
H121 C121 C126 C127 179.98 . . no
H121 C121 C122 H122' 59.29 . . no
H121 C121 C122 C123 -179.96 . . no
C126 C121 C122 H122' -60.62 . . no
C126 C121 C122 H122 -179.11 . . no
C26 C21 B2 C213 -42.4(4) . . no
C26 C21 C22 C23 -0.1(4) . . no
B2 C21 C22 C23 179.7(3) . . no
C22 C21 C26 C25 0.2(5) . . no
H121 C121 C126 H126' 59.22 . . no
H121 C121 C126 H126 -59.27 . . no
C26 C21 B2 C27 75.8(3) . . no
C22 C21 B2 C213 137.8(3) . . no
C22 C21 B2 C219 16.4(4) . . no
C120 C121 C122 H122' 178.77 . . no
C120 C121 C122 H122 60.28 . . no
C22 C21 B2 C27 -103.9(3) . . no
B2 C21 C26 C25 -179.5(3) . . no
H122' C122 C123 H123 -59.43 . . no
H122 C122 C123 C128 179.28 . . no
C121 C122 C123 H123 179.82 . . no
H122 C122 C123 C124 -61.71 . . no
H122' C122 C123 C124 179.80 . . no
H122' C122 C123 C128 60.78 . . no
C21 C22 C23 C24 -0.2(5) . . no
H122 C122 C123 H123 59.07 . . no
C128 C123 C124 H124 -60.15 . . no
H123 C123 C128 H128 -59.97 . . no
C128 C123 C124 H124' -179.01 . . no
C122 C123 C124 H124 -179.09 . . no
H123 C123 C124 H124' -58.72 . . no
C124 C123 C128 H128 60.32 . . no
H123 C123 C124 C125 -179.29 . . no
C122 C123 C124 H124' 62.05 . . no
H123 C123 C124 H124 60.14 . . no
C122 C123 C128 H128 179.84 . . no
C124 C123 C128 H128' 178.96 . . no
C122 C123 C128 H128' -61.51 . . no
H123 C123 C128 H128' 58.68 . . no
H123 C123 C128 C127 179.34 . . no
C22 C23 C24 C25 0.4(5) . . no
H124 C124 C125 C129 60.07 . . no
H124' C124 C125 C129 179.07 . . no
C123 C124 C125 H125 179.46 . . no
H124 C124 C125 C120 -178.97 . . no
H124' C124 C125 H125 58.96 . . no
H124 C124 C125 H125 -60.04 . . no
C23 C24 C25 C26 -0.3(5) . . no
H124' C124 C125 C120 -59.97 . . no
H125 C125 C129 H129' 58.52 . . no
C120 C125 C129 H129' 179.20 . . no
H125 C125 C129 C127 179.03 . . no
C124 C125 C129 H129 179.43 . . no
C124 C125 C129 H129' -61.54 . . no
H125 C125 C129 H129 -60.51 . . no
C24 C25 C26 C21 -0.1(5) . . no
C120 C125 C129 H129 60.16 . . no
C121 C126 C127 H127 -179.50 . . no
H126 C126 C127 H127 59.74 . . no
H126 C126 C127 C128 -60.27 . . no
H126' C126 C127 C129 60.72 . . no
H126 C126 C127 C129 179.20 . . no
H126' C126 C127 C128 -178.76 . . no
H126' C126 C127 H127 -58.74 . . no
C126 C127 C128 H128 179.71 . . no
C126 C127 C128 H128' 60.98 . . no
C126 C127 C129 H129' -178.16 . . no
B2 C27 C28 C29 -172.9(3) . . no
C129 C127 C128 H128' -179.51 . . no
C28 C27 B2 C213 90.4(3) . . no
C28 C27 B2 C219 -149.8(3) . . no
C28 C27 B2 C21 -27.2(4) . . no
H127 C127 C129 H129 60.29 . . no
H127 C127 C128 H128 59.68 . . no
C212 C27 B2 C219 36.4(4) . . no
H127 C127 C128 H128' -59.05 . . no
C212 C27 B2 C213 -83.4(3) . . no
C126 C127 C129 H129 -59.16 . . no
C212 C27 B2 C21 159.1(3) . . no
C129 C127 C128 H128 -60.78 . . no
C212 C27 C28 C29 1.2(4) . . no
H127 C127 C129 C125 -179.23 . . no
H127 C127 C129 H129' -58.71 . . no
H127 C127 C128 C123 -179.66 . . no
C28 C27 C212 C211 -1.0(4) . . no
C128 C127 C129 H129' 61.72 . . no
C128 C127 C129 H129 -179.28 . . no
B2 C27 C212 C211 173.3(3) . . no
C27 C28 C29 C210 -0.2(4) . . no
C28 C29 C210 C211 -1.0(4) . . no
C29 C210 C211 C212 1.2(5) . . no
C210 C211 C212 C27 -0.1(5) . . no
C218 C213 B2 C27 -168.9(2) . . no
C214 C213 B2 C219 -106.7(3) . . no
C218 C213 B2 C21 -48.7(3) . . no
C218 C213 C214 C215 0.6(4) . . no
C214 C213 B2 C21 131.2(3) . . no
B2 C213 C218 C217 178.9(3) . . no
C218 C213 B2 C219 73.4(3) . . no
C214 C213 B2 C27 11.0(4) . . no
C214 C213 C218 C217 -1.0(4) . . no
B2 C213 C214 C215 -179.3(3) . . no
C213 C214 C215 C216 0.0(5) . . no
C214 C215 C216 C217 -0.3(5) . . no
C215 C216 C217 C218 0.0(5) . . no
C216 C217 C218 C213 0.7(5) . . no
C224 C219 B2 C213 173.5(2) . . no
C224 C219 C220 C221 0.4(4) . . no
C224 C219 B2 C27 55.2(3) . . no
C220 C219 C224 C223 -1.0(4) . . no
C220 C219 B2 C213 -3.5(4) . . no
B2 C219 C220 C221 177.5(3) . . no
C224 C219 B2 C21 -67.2(3) . . no
C220 C219 B2 C21 115.9(3) . . no
B2 C219 C224 C223 -178.2(3) . . no
C220 C219 B2 C27 -121.7(3) . . no
C219 C220 C221 C222 0.5(5) . . no
C220 C221 C222 C223 -0.9(5) . . no
C221 C222 C223 C224 0.3(5) . . no
C222 C223 C224 C219 0.7(5) . . no
C53 C51 C52 C53 -73(3) . 3_666 no
C52 C51 C53 C52 77(3) . 3_666 no
C51 C52 C53 C51 75(3) 3_666 3_666 no
O3 C31 C32 C33 5.9(7) . . no
C31 C32 C33 C34 11.7(7) . . no
C32 C33 C34 O3 -25.6(7) . . no
O4 C41 C43 C44 -13.3(17) . . no
O4 C42 C44 C43 -50(2) . . no
C41 C43 C44 C42 38.1(18) . . no
